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 2p22_1_C DATA FIRST_RESID 22 DATA SEQUENCE SRLDIIRAEM DVVPSPGLPX XXXXXSKNIP LPEGINLLSS KEIIDLIQTH DATA SEQUENCE RHQLELYVTK FNPLTDFAGK IHAFRDQFKQ LEENFEDLHE QKDKVQALLE DATA SEQUENCE NARILESKYV ASWQDYHSEF SKKYGDIALK KKLEQNTKKL DEESSQLETT DATA SEQUENCE TRSIDSADDL DQFIKNYLDI RTQYHLRREK LATWDKQGNL KY 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.600 174.600 -0.000 0.000 1.055 22 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 22 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 23 R N 2.079 122.579 120.500 -0.001 0.000 2.159 23 R HA 0.056 4.396 4.340 -0.001 0.000 0.237 23 R C 1.835 178.134 176.300 -0.001 0.000 1.131 23 R CA 1.841 57.941 56.100 -0.001 0.000 0.982 23 R CB -0.805 29.495 30.300 -0.001 0.000 0.868 23 R HN 0.530 nan 8.270 nan 0.000 0.453 24 L N 0.780 122.003 121.223 -0.000 0.000 2.217 24 L HA -0.056 4.283 4.340 -0.001 0.000 0.211 24 L C 1.843 178.713 176.870 -0.000 0.000 1.107 24 L CA 1.056 55.896 54.840 -0.000 0.000 0.783 24 L CB -0.425 41.634 42.059 0.000 0.000 0.919 24 L HN 0.238 nan 8.230 nan 0.000 0.442 25 D N 0.273 120.673 120.400 -0.000 0.000 2.194 25 D HA -0.098 4.542 4.640 -0.001 0.000 0.204 25 D C 2.125 178.424 176.300 -0.000 0.000 0.964 25 D CA 1.022 55.022 54.000 -0.000 0.000 0.846 25 D CB 0.310 41.110 40.800 -0.000 0.000 0.962 25 D HN 0.228 nan 8.370 nan 0.000 0.490 26 I N 1.066 121.636 120.570 -0.000 0.000 2.394 26 I HA -0.182 3.987 4.170 -0.001 0.000 0.251 26 I C 2.297 178.413 176.117 -0.001 0.000 1.136 26 I CA 0.629 61.929 61.300 -0.001 0.000 1.425 26 I CB -0.133 37.866 38.000 -0.001 0.000 1.079 26 I HN -0.034 nan 8.210 nan 0.000 0.425 27 I N -0.308 120.262 120.570 -0.001 0.000 2.193 27 I HA -0.253 3.917 4.170 -0.001 0.000 0.240 27 I C 2.621 178.737 176.117 -0.001 0.000 1.084 27 I CA 1.180 62.480 61.300 -0.001 0.000 1.365 27 I CB -0.293 37.706 38.000 -0.001 0.000 1.064 27 I HN 0.046 nan 8.210 nan 0.000 0.410 28 R N 0.411 120.911 120.500 -0.000 0.000 2.139 28 R HA -0.203 4.137 4.340 -0.001 0.000 0.243 28 R C 2.288 178.588 176.300 -0.000 0.000 1.145 28 R CA 1.498 57.597 56.100 -0.000 0.000 0.976 28 R CB -0.411 29.889 30.300 0.000 0.000 0.866 28 R HN 0.425 nan 8.270 nan 0.000 0.449 29 A N 0.725 123.545 122.820 -0.001 0.000 1.841 29 A HA -0.204 4.116 4.320 -0.001 0.000 0.214 29 A C 1.962 179.545 177.584 -0.001 0.000 1.195 29 A CA 1.405 53.442 52.037 -0.001 0.000 0.611 29 A CB -0.531 18.469 19.000 -0.001 0.000 0.835 29 A HN 0.344 nan 8.150 nan 0.000 0.443 30 E N -1.329 118.870 120.200 -0.001 0.000 2.209 30 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 30 E C 1.817 178.417 176.600 -0.001 0.000 0.993 30 E CA 1.206 57.605 56.400 -0.001 0.000 0.819 30 E CB -0.084 29.615 29.700 -0.001 0.000 0.745 30 E HN 0.469 nan 8.360 nan 0.000 0.477 31 M N 0.918 120.518 119.600 -0.001 0.000 2.065 31 M HA -0.075 4.404 4.480 -0.001 0.000 0.224 31 M C 1.782 178.081 176.300 -0.001 0.000 1.263 31 M CA 1.527 56.827 55.300 -0.001 0.000 1.088 31 M CB -1.400 31.199 32.600 -0.001 0.000 1.054 31 M HN 0.127 nan 8.290 nan 0.000 0.439 32 D N 1.013 121.413 120.400 -0.001 0.000 4.769 32 D HA -0.265 4.375 4.640 -0.001 0.000 0.434 32 D C 0.647 176.947 176.300 -0.001 0.000 1.471 32 D CA 3.227 57.227 54.000 -0.001 0.000 1.222 32 D CB -0.963 39.836 40.800 -0.001 0.000 0.703 32 D HN 0.440 nan 8.370 nan 0.000 0.751 33 V N -5.407 114.507 119.914 -0.001 0.000 5.434 33 V HA 0.385 4.504 4.120 -0.001 0.000 0.777 33 V C -0.012 176.082 176.094 -0.000 0.000 2.226 33 V CA -0.539 61.760 62.300 -0.001 0.000 3.896 33 V CB 0.111 31.933 31.823 -0.001 0.000 0.558 33 V HN 0.588 nan 8.190 nan 0.000 0.620 34 V N 1.803 121.717 119.914 -0.000 0.000 5.169 34 V HA -0.183 3.937 4.120 -0.001 0.000 0.354 34 V C 0.120 176.214 176.094 0.000 0.000 0.683 34 V CA 0.669 62.968 62.300 -0.000 0.000 1.377 34 V CB -1.254 30.569 31.823 -0.000 0.000 1.647 34 V HN 0.782 nan 8.190 nan 0.000 0.461 35 P HA 0.142 nan 4.420 nan 0.000 0.214 35 P C 0.318 177.618 177.300 0.000 0.000 1.206 35 P CA 1.221 64.321 63.100 -0.000 0.000 0.715 35 P CB 0.475 32.175 31.700 -0.000 0.000 0.633 36 S N -1.181 114.519 115.700 -0.000 0.000 2.658 36 S HA 0.296 4.765 4.470 -0.001 0.000 0.312 36 S C -2.947 171.653 174.600 -0.000 0.000 1.006 36 S CA -0.981 57.219 58.200 0.000 0.000 0.855 36 S CB -0.007 63.193 63.200 0.000 0.000 1.053 36 S HN 0.273 nan 8.310 nan 0.000 0.455 37 P HA 0.258 nan 4.420 nan 0.000 0.269 37 P C 0.657 177.957 177.300 -0.001 0.000 1.217 37 P CA -0.046 63.053 63.100 -0.000 0.000 0.783 37 P CB -0.167 31.532 31.700 -0.000 0.000 0.898 38 G N 1.546 110.346 108.800 -0.001 0.000 2.353 38 G HA2 0.299 4.259 3.960 -0.001 0.000 0.239 38 G HA3 0.299 4.259 3.960 -0.001 0.000 0.239 38 G C 0.027 174.926 174.900 -0.001 0.000 1.295 38 G CA -0.548 44.551 45.100 -0.001 0.000 0.884 38 G HN 0.454 nan 8.290 nan 0.000 0.537 39 L N 3.581 124.803 121.223 -0.002 0.000 2.342 39 L HA 0.408 4.747 4.340 -0.001 0.000 0.285 39 L C -0.852 176.017 176.870 -0.002 0.000 1.095 39 L CA -1.996 52.843 54.840 -0.002 0.000 0.843 39 L CB -0.529 41.529 42.059 -0.002 0.000 1.201 39 L HN 0.396 nan 8.230 nan 0.000 0.445 48 K N 1.946 122.333 120.400 -0.021 0.000 2.485 48 K HA 0.187 4.507 4.320 -0.001 0.000 0.277 48 K C 0.052 176.626 176.600 -0.044 0.000 0.990 48 K CA -0.095 56.176 56.287 -0.026 0.000 0.994 48 K CB 0.301 32.788 32.500 -0.022 0.000 0.906 48 K HN 0.181 nan 8.250 nan 0.000 0.488 49 N N 2.060 120.732 118.700 -0.047 0.000 2.524 49 N HA 0.218 4.958 4.740 -0.001 0.000 0.283 49 N C -0.405 175.033 175.510 -0.121 0.000 1.142 49 N CA -0.240 52.769 53.050 -0.068 0.000 0.984 49 N CB 0.767 39.225 38.487 -0.048 0.000 1.155 49 N HN 0.326 nan 8.380 nan 0.000 0.467 50 I N 2.761 123.223 120.570 -0.179 0.000 2.359 50 I HA 0.319 4.489 4.170 -0.001 0.000 0.294 50 I C -1.847 174.084 176.117 -0.309 0.000 0.987 50 I CA -2.204 58.873 61.300 -0.371 0.000 1.225 50 I CB 0.695 38.403 38.000 -0.486 0.000 1.366 50 I HN 0.163 nan 8.210 nan 0.000 0.466 51 P HA 0.147 nan 4.420 nan 0.000 0.265 51 P C -0.365 176.989 177.300 0.090 0.000 1.187 51 P CA 0.116 63.196 63.100 -0.033 0.000 0.766 51 P CB 0.550 32.366 31.700 0.192 0.000 0.820 52 L N 4.621 125.916 121.223 0.119 0.000 2.416 52 L HA 0.381 4.720 4.340 -0.001 0.000 0.263 52 L C -1.178 175.750 176.870 0.096 0.000 1.065 52 L CA -1.908 52.989 54.840 0.095 0.000 0.798 52 L CB 0.229 42.282 42.059 -0.010 0.000 1.267 52 L HN 0.287 nan 8.230 nan 0.000 0.467 53 P HA -0.053 nan 4.420 nan 0.000 0.199 53 P C -0.194 177.086 177.300 -0.033 0.000 1.146 53 P CA 0.898 63.912 63.100 -0.144 0.000 0.905 53 P CB 0.302 31.781 31.700 -0.369 0.000 0.737 54 E N -2.566 117.597 120.200 -0.063 0.000 3.083 54 E HA 0.222 4.571 4.350 -0.001 0.000 0.168 54 E C 1.270 177.847 176.600 -0.038 0.000 0.934 54 E CA 0.093 56.475 56.400 -0.030 0.000 1.361 54 E CB -0.652 29.035 29.700 -0.021 0.000 1.032 54 E HN 0.102 nan 8.360 nan 0.000 0.447 55 G N 1.715 110.482 108.800 -0.055 0.000 2.606 55 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.223 55 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.223 55 G C 1.400 176.282 174.900 -0.029 0.000 1.106 55 G CA 1.090 46.161 45.100 -0.048 0.000 0.745 55 G HN 0.306 nan 8.290 nan 0.000 0.597 56 I N 0.818 121.376 120.570 -0.020 0.000 2.423 56 I HA -0.164 4.005 4.170 -0.001 0.000 0.254 56 I C 2.104 178.214 176.117 -0.012 0.000 1.151 56 I CA 1.209 62.501 61.300 -0.013 0.000 1.421 56 I CB -1.125 36.871 38.000 -0.007 0.000 1.079 56 I HN 0.321 nan 8.210 nan 0.000 0.431 57 N N -0.067 118.624 118.700 -0.015 0.000 2.424 57 N HA 0.022 4.761 4.740 -0.001 0.000 0.178 57 N C 0.516 176.017 175.510 -0.015 0.000 1.060 57 N CA -0.274 52.768 53.050 -0.014 0.000 0.901 57 N CB 0.350 38.828 38.487 -0.014 0.000 0.979 57 N HN 0.062 nan 8.380 nan 0.000 0.451 58 L N 1.773 122.984 121.223 -0.019 0.000 2.461 58 L HA 0.040 4.379 4.340 -0.001 0.000 0.272 58 L C 0.123 176.987 176.870 -0.010 0.000 1.197 58 L CA 0.098 54.928 54.840 -0.017 0.000 0.836 58 L CB 0.264 42.310 42.059 -0.022 0.000 1.105 58 L HN 0.092 nan 8.230 nan 0.000 0.477 59 L N 2.245 123.464 121.223 -0.007 0.000 2.654 59 L HA -0.209 4.130 4.340 -0.001 0.000 0.309 59 L C 1.813 178.681 176.870 -0.003 0.000 1.267 59 L CA 1.262 56.100 54.840 -0.003 0.000 0.866 59 L CB 0.135 42.194 42.059 0.000 0.000 1.108 59 L HN 0.876 nan 8.230 nan 0.000 0.516 60 S N 0.878 116.576 115.700 -0.003 0.000 2.453 60 S HA -0.261 4.209 4.470 -0.001 0.000 0.250 60 S C 1.308 175.906 174.600 -0.003 0.000 1.044 60 S CA 2.373 60.571 58.200 -0.003 0.000 1.010 60 S CB -0.098 63.101 63.200 -0.002 0.000 0.793 60 S HN 1.010 nan 8.310 nan 0.000 0.493 61 S N -2.943 112.756 115.700 -0.002 0.000 1.610 61 S HA 0.109 4.578 4.470 -0.001 0.000 0.134 61 S C 0.942 175.543 174.600 0.002 0.000 0.563 61 S CA -0.090 58.109 58.200 -0.001 0.000 1.548 61 S CB -0.682 62.517 63.200 -0.002 0.000 0.843 61 S HN 0.186 nan 8.310 nan 0.000 0.275 62 K N 1.784 122.186 120.400 0.003 0.000 2.218 62 K HA 0.028 4.347 4.320 -0.001 0.000 0.205 62 K C 1.602 178.210 176.600 0.014 0.000 1.046 62 K CA 1.731 58.022 56.287 0.007 0.000 0.933 62 K CB -0.237 32.267 32.500 0.006 0.000 0.728 62 K HN 0.719 nan 8.250 nan 0.000 0.454 63 E N -0.308 119.900 120.200 0.012 0.000 2.166 63 E HA 0.072 4.421 4.350 -0.001 0.000 0.192 63 E C 2.121 178.734 176.600 0.022 0.000 0.967 63 E CA 0.134 56.545 56.400 0.019 0.000 0.840 63 E CB 0.099 29.804 29.700 0.007 0.000 0.795 63 E HN 0.167 nan 8.360 nan 0.000 0.470 64 I N 1.291 121.866 120.570 0.008 0.000 2.179 64 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 64 I C 2.361 178.485 176.117 0.013 0.000 1.088 64 I CA 1.120 62.422 61.300 0.004 0.000 1.357 64 I CB -0.209 37.788 38.000 -0.005 0.000 1.051 64 I HN 0.107 nan 8.210 nan 0.000 0.409 65 I N 0.713 121.288 120.570 0.009 0.000 2.163 65 I HA -0.363 3.806 4.170 -0.001 0.000 0.243 65 I C 2.472 178.593 176.117 0.007 0.000 1.085 65 I CA 1.816 63.119 61.300 0.005 0.000 1.347 65 I CB -0.563 37.437 38.000 0.001 0.000 1.044 65 I HN 0.424 nan 8.210 nan 0.000 0.408 66 D N 1.085 121.499 120.400 0.023 0.000 2.117 66 D HA -0.195 4.445 4.640 -0.001 0.000 0.198 66 D C 2.269 178.622 176.300 0.089 0.000 0.982 66 D CA 1.031 55.050 54.000 0.032 0.000 0.828 66 D CB 0.062 40.904 40.800 0.070 0.000 0.967 66 D HN 0.273 nan 8.370 nan 0.000 0.464 67 L N 0.971 122.275 121.223 0.136 0.000 2.046 67 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 67 L C 2.384 179.321 176.870 0.112 0.000 1.077 67 L CA 1.103 56.060 54.840 0.196 0.000 0.747 67 L CB -0.501 41.603 42.059 0.075 0.000 0.896 67 L HN 0.112 nan 8.230 nan 0.000 0.432 68 I N -0.542 120.054 120.570 0.043 0.000 2.277 68 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 68 I C 2.486 178.600 176.117 -0.003 0.000 1.094 68 I CA 0.905 62.218 61.300 0.021 0.000 1.393 68 I CB -0.296 37.710 38.000 0.009 0.000 1.078 68 I HN 0.305 nan 8.210 nan 0.000 0.417 69 Q N -0.035 119.749 119.800 -0.026 0.000 2.297 69 Q HA -0.077 4.263 4.340 -0.001 0.000 0.204 69 Q C 1.491 177.429 176.000 -0.102 0.000 0.962 69 Q CA 1.389 57.163 55.803 -0.048 0.000 0.879 69 Q CB 0.231 28.944 28.738 -0.041 0.000 0.947 69 Q HN 0.452 nan 8.270 nan 0.000 0.462 70 T N -1.525 112.907 114.554 -0.202 0.000 2.975 70 T HA 0.096 4.445 4.350 -0.001 0.000 0.257 70 T C 0.302 174.642 174.700 -0.600 0.000 1.003 70 T CA -0.020 61.832 62.100 -0.413 0.000 0.932 70 T CB 0.419 68.955 68.868 -0.553 0.000 1.087 70 T HN 0.206 nan 8.240 nan 0.000 0.512 71 H N 0.697 119.786 119.070 0.032 0.000 2.549 71 H HA 0.345 4.901 4.556 -0.001 0.000 0.253 71 H C 1.678 177.035 175.328 0.048 0.000 1.170 71 H CA -0.263 55.812 56.048 0.044 0.000 0.943 71 H CB 0.273 30.046 29.762 0.017 0.000 1.849 71 H HN 0.236 nan 8.280 nan 0.000 0.603 72 R N 0.947 121.509 120.500 0.102 0.000 2.154 72 R HA -0.209 4.130 4.340 -0.001 0.000 0.248 72 R C 1.930 178.312 176.300 0.137 0.000 1.155 72 R CA 1.723 57.880 56.100 0.095 0.000 0.979 72 R CB -0.462 29.877 30.300 0.065 0.000 0.869 72 R HN 0.473 nan 8.270 nan 0.000 0.452 73 H N -0.280 118.836 119.070 0.076 0.000 2.352 73 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 73 H C 1.463 176.844 175.328 0.090 0.000 1.097 73 H CA 1.642 57.736 56.048 0.075 0.000 1.311 73 H CB 0.202 30.007 29.762 0.072 0.000 1.377 73 H HN 0.328 nan 8.280 nan 0.000 0.504 74 Q N 0.945 120.655 119.800 -0.149 0.000 2.030 74 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 74 Q C 2.905 178.873 176.000 -0.053 0.000 0.986 74 Q CA 1.218 56.902 55.803 -0.198 0.000 0.843 74 Q CB -0.568 28.131 28.738 -0.066 0.000 0.904 74 Q HN 0.548 nan 8.270 nan 0.000 0.420 75 L N 0.767 122.012 121.223 0.036 0.000 2.081 75 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 75 L C 2.208 179.162 176.870 0.140 0.000 1.080 75 L CA 1.321 56.233 54.840 0.120 0.000 0.754 75 L CB -0.561 41.557 42.059 0.098 0.000 0.893 75 L HN 0.279 nan 8.230 nan 0.000 0.433 76 E N 0.095 120.342 120.200 0.078 0.000 2.204 76 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 76 E C 2.274 178.910 176.600 0.059 0.000 0.990 76 E CA 0.862 57.309 56.400 0.079 0.000 0.821 76 E CB -0.049 29.715 29.700 0.106 0.000 0.750 76 E HN 0.525 nan 8.360 nan 0.000 0.477 77 L N -0.312 120.921 121.223 0.017 0.000 2.084 77 L HA -0.119 4.221 4.340 -0.001 0.000 0.202 77 L C 2.501 179.415 176.870 0.072 0.000 1.074 77 L CA 0.869 55.716 54.840 0.012 0.000 0.757 77 L CB -0.601 41.418 42.059 -0.066 0.000 0.918 77 L HN 0.136 nan 8.230 nan 0.000 0.444 78 Y N 1.077 121.377 120.300 -0.001 0.000 2.102 78 Y HA -0.290 4.260 4.550 -0.001 0.000 0.280 78 Y C 2.306 178.288 175.900 0.137 0.000 1.178 78 Y CA 1.773 59.904 58.100 0.053 0.000 1.146 78 Y CB -0.636 37.857 38.460 0.054 0.000 0.968 78 Y HN -0.133 nan 8.280 nan 0.000 0.504 79 V N 0.743 120.636 119.914 -0.035 0.000 3.026 79 V HA -0.283 3.836 4.120 -0.001 0.000 0.265 79 V C 2.388 178.491 176.094 0.014 0.000 1.121 79 V CA 2.090 64.357 62.300 -0.055 0.000 1.142 79 V CB -1.519 30.330 31.823 0.044 0.000 0.730 79 V HN 0.763 nan 8.190 nan 0.000 0.503 80 T N -1.515 113.025 114.554 -0.023 0.000 2.915 80 T HA -0.251 4.098 4.350 -0.001 0.000 0.269 80 T C 1.829 176.483 174.700 -0.077 0.000 1.071 80 T CA 1.416 63.503 62.100 -0.023 0.000 1.132 80 T CB -0.318 68.540 68.868 -0.016 0.000 0.878 80 T HN 0.529 nan 8.240 nan 0.000 0.479 81 K N 0.746 121.034 120.400 -0.186 0.000 2.127 81 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 81 K C 1.012 177.297 176.600 -0.525 0.000 1.047 81 K CA 1.613 57.652 56.287 -0.413 0.000 0.927 81 K CB -0.457 31.628 32.500 -0.692 0.000 0.716 81 K HN 0.493 nan 8.250 nan 0.000 0.450 82 F N 0.130 119.976 119.950 -0.173 0.000 2.692 82 F HA 0.175 4.701 4.527 -0.001 0.000 0.303 82 F C 0.510 176.262 175.800 -0.079 0.000 1.114 82 F CA -0.285 57.644 58.000 -0.117 0.000 1.361 82 F CB 0.148 39.072 39.000 -0.127 0.000 1.063 82 F HN 0.053 nan 8.300 nan 0.000 0.550 83 N N 0.892 119.617 118.700 0.041 0.000 2.664 83 N HA 0.156 4.895 4.740 -0.001 0.000 0.287 83 N C -2.903 172.598 175.510 -0.014 0.000 1.869 83 N CA -1.864 51.197 53.050 0.018 0.000 0.832 83 N CB 0.420 38.918 38.487 0.018 0.000 1.293 83 N HN -0.168 nan 8.380 nan 0.000 0.498 84 P HA 0.067 nan 4.420 nan 0.000 0.268 84 P C 0.302 177.607 177.300 0.008 0.000 1.205 84 P CA -0.044 63.039 63.100 -0.027 0.000 0.771 84 P CB 1.275 32.946 31.700 -0.049 0.000 0.858 85 L N 1.741 122.984 121.223 0.032 0.000 2.818 85 L HA 0.058 4.398 4.340 -0.001 0.000 0.243 85 L C 1.776 178.726 176.870 0.133 0.000 1.185 85 L CA 0.053 54.953 54.840 0.100 0.000 0.988 85 L CB -0.501 41.626 42.059 0.113 0.000 1.292 85 L HN 0.336 nan 8.230 nan 0.000 0.519 86 T N -0.606 113.986 114.554 0.063 0.000 2.684 86 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 86 T C 1.295 176.018 174.700 0.039 0.000 1.036 86 T CA 1.693 63.815 62.100 0.035 0.000 1.148 86 T CB -0.044 68.823 68.868 -0.001 0.000 0.863 86 T HN 0.308 nan 8.240 nan 0.000 0.436 87 D N 0.530 120.963 120.400 0.054 0.000 2.097 87 D HA -0.024 4.616 4.640 -0.001 0.000 0.197 87 D C 1.690 178.030 176.300 0.066 0.000 0.984 87 D CA 0.639 54.664 54.000 0.042 0.000 0.826 87 D CB -0.614 40.215 40.800 0.048 0.000 0.973 87 D HN 0.333 nan 8.370 nan 0.000 0.460 88 F N 1.687 121.633 119.950 -0.007 0.000 2.126 88 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 88 F C 2.157 177.968 175.800 0.019 0.000 1.096 88 F CA 1.684 59.691 58.000 0.010 0.000 1.255 88 F CB -0.264 38.751 39.000 0.025 0.000 0.997 88 F HN -0.051 nan 8.300 nan 0.000 0.479 89 A N 0.229 123.083 122.820 0.057 0.000 1.930 89 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 89 A C 2.496 180.021 177.584 -0.099 0.000 1.175 89 A CA 1.474 53.488 52.037 -0.037 0.000 0.627 89 A CB -1.787 17.258 19.000 0.076 0.000 0.815 89 A HN 0.521 nan 8.150 nan 0.000 0.443 90 G N 0.109 108.854 108.800 -0.092 0.000 2.459 90 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 90 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 90 G C 1.661 176.463 174.900 -0.163 0.000 1.183 90 G CA 1.176 46.209 45.100 -0.110 0.000 0.776 90 G HN 0.586 nan 8.290 nan 0.000 0.552 91 K N -0.106 120.137 120.400 -0.261 0.000 2.063 91 K HA -0.036 4.284 4.320 -0.001 0.000 0.208 91 K C 2.391 178.685 176.600 -0.509 0.000 1.048 91 K CA 1.050 57.072 56.287 -0.441 0.000 0.928 91 K CB -0.211 32.035 32.500 -0.423 0.000 0.713 91 K HN 0.203 nan 8.250 nan 0.000 0.442 92 I N 1.005 121.343 120.570 -0.386 0.000 2.286 92 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 92 I C 2.477 178.597 176.117 0.005 0.000 1.115 92 I CA 1.565 62.774 61.300 -0.152 0.000 1.392 92 I CB -1.263 36.570 38.000 -0.278 0.000 1.065 92 I HN 0.346 nan 8.210 nan 0.000 0.418 93 H N 1.381 120.382 119.070 -0.115 0.000 2.457 93 H HA -0.046 4.509 4.556 -0.001 0.000 0.294 93 H C 2.020 177.314 175.328 -0.057 0.000 1.064 93 H CA 1.519 57.535 56.048 -0.052 0.000 1.330 93 H CB 0.498 30.224 29.762 -0.061 0.000 1.395 93 H HN 0.274 nan 8.280 nan 0.000 0.541 94 A N 0.288 123.091 122.820 -0.029 0.000 1.874 94 A HA -0.044 4.275 4.320 -0.001 0.000 0.214 94 A C 2.413 179.951 177.584 -0.077 0.000 1.189 94 A CA 0.629 52.609 52.037 -0.096 0.000 0.615 94 A CB -1.177 17.677 19.000 -0.243 0.000 0.830 94 A HN 0.408 nan 8.150 nan 0.000 0.443 95 F N -0.312 119.569 119.950 -0.116 0.000 2.161 95 F HA -0.213 4.313 4.527 -0.001 0.000 0.300 95 F C 2.663 178.354 175.800 -0.181 0.000 1.089 95 F CA 1.343 59.227 58.000 -0.193 0.000 1.282 95 F CB -0.078 38.871 39.000 -0.085 0.000 1.010 95 F HN 0.195 nan 8.300 nan 0.000 0.485 96 R N 0.876 121.468 120.500 0.154 0.000 2.075 96 R HA -0.191 4.149 4.340 -0.001 0.000 0.230 96 R C 1.829 178.147 176.300 0.031 0.000 1.140 96 R CA 2.241 58.424 56.100 0.139 0.000 0.928 96 R CB -0.546 29.733 30.300 -0.036 0.000 0.834 96 R HN 0.124 nan 8.270 nan 0.000 0.429 97 D N 0.541 120.881 120.400 -0.101 0.000 2.157 97 D HA -0.230 4.409 4.640 -0.001 0.000 0.191 97 D C 2.080 178.358 176.300 -0.037 0.000 1.004 97 D CA 1.489 55.444 54.000 -0.075 0.000 0.854 97 D CB -0.318 40.436 40.800 -0.077 0.000 0.936 97 D HN 0.423 nan 8.370 nan 0.000 0.446 98 Q N -0.711 119.039 119.800 -0.083 0.000 2.061 98 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 98 Q C 2.423 178.355 176.000 -0.113 0.000 0.984 98 Q CA 1.041 56.766 55.803 -0.130 0.000 0.846 98 Q CB -0.382 28.223 28.738 -0.222 0.000 0.902 98 Q HN 0.388 nan 8.270 nan 0.000 0.421 99 F N 1.124 121.096 119.950 0.037 0.000 2.161 99 F HA -0.261 4.265 4.527 -0.001 0.000 0.300 99 F C 2.506 178.320 175.800 0.024 0.000 1.089 99 F CA 1.086 59.100 58.000 0.025 0.000 1.282 99 F CB -0.123 38.877 39.000 0.001 0.000 1.010 99 F HN 0.015 nan 8.300 nan 0.000 0.485 100 K N 0.360 120.859 120.400 0.164 0.000 1.978 100 K HA -0.220 4.099 4.320 -0.001 0.000 0.214 100 K C 2.154 178.807 176.600 0.089 0.000 1.049 100 K CA 1.517 57.863 56.287 0.098 0.000 0.939 100 K CB -0.568 31.959 32.500 0.044 0.000 0.721 100 K HN -0.011 nan 8.250 nan 0.000 0.441 101 Q N -0.004 119.830 119.800 0.057 0.000 2.062 101 Q HA -0.179 4.161 4.340 -0.001 0.000 0.209 101 Q C 1.992 178.043 176.000 0.084 0.000 0.996 101 Q CA 1.444 57.276 55.803 0.048 0.000 0.859 101 Q CB -0.616 28.132 28.738 0.016 0.000 0.920 101 Q HN 0.259 nan 8.270 nan 0.000 0.415 102 L N 1.423 122.714 121.223 0.112 0.000 2.089 102 L HA -0.210 4.129 4.340 -0.001 0.000 0.213 102 L C 2.088 179.147 176.870 0.316 0.000 1.079 102 L CA 1.786 56.746 54.840 0.200 0.000 0.758 102 L CB -0.855 41.353 42.059 0.247 0.000 0.891 102 L HN 0.326 nan 8.230 nan 0.000 0.433 103 E N -1.264 119.077 120.200 0.235 0.000 2.150 103 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 103 E C 1.915 178.629 176.600 0.190 0.000 0.985 103 E CA 0.672 57.196 56.400 0.207 0.000 0.814 103 E CB 0.126 29.894 29.700 0.112 0.000 0.752 103 E HN 0.438 nan 8.360 nan 0.000 0.466 104 E N 0.608 120.889 120.200 0.135 0.000 2.112 104 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 104 E C 1.687 178.337 176.600 0.082 0.000 0.979 104 E CA 0.429 56.885 56.400 0.094 0.000 0.814 104 E CB -0.137 29.598 29.700 0.059 0.000 0.762 104 E HN 0.206 nan 8.360 nan 0.000 0.460 105 N N 0.526 119.264 118.700 0.063 0.000 2.084 105 N HA -0.126 4.613 4.740 -0.001 0.000 0.190 105 N C 1.752 177.220 175.510 -0.071 0.000 1.030 105 N CA 0.880 53.904 53.050 -0.043 0.000 0.849 105 N CB -0.598 37.810 38.487 -0.132 0.000 1.012 105 N HN 0.154 nan 8.380 nan 0.000 0.423 106 F N 1.244 121.217 119.950 0.037 0.000 2.293 106 F HA -0.087 4.439 4.527 -0.001 0.000 0.300 106 F C 2.355 178.196 175.800 0.069 0.000 1.086 106 F CA 0.721 58.749 58.000 0.046 0.000 1.375 106 F CB -0.132 38.885 39.000 0.029 0.000 1.045 106 F HN 0.030 nan 8.300 nan 0.000 0.516 107 E N 0.585 120.914 120.200 0.216 0.000 2.153 107 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 107 E C 1.480 178.173 176.600 0.154 0.000 0.988 107 E CA 1.708 58.209 56.400 0.167 0.000 0.811 107 E CB -0.262 29.506 29.700 0.113 0.000 0.746 107 E HN 0.319 nan 8.360 nan 0.000 0.466 108 D N -0.437 120.018 120.400 0.093 0.000 2.197 108 D HA -0.080 4.560 4.640 -0.001 0.000 0.212 108 D C 1.837 178.159 176.300 0.036 0.000 0.963 108 D CA 0.355 54.383 54.000 0.047 0.000 0.864 108 D CB -0.483 40.322 40.800 0.008 0.000 1.009 108 D HN 0.182 nan 8.370 nan 0.000 0.479 109 L N 1.171 122.401 121.223 0.012 0.000 2.351 109 L HA -0.190 4.150 4.340 -0.001 0.000 0.220 109 L C 2.040 178.959 176.870 0.082 0.000 1.127 109 L CA 1.665 56.502 54.840 -0.006 0.000 0.786 109 L CB -0.607 41.384 42.059 -0.114 0.000 0.914 109 L HN 0.094 nan 8.230 nan 0.000 0.443 110 H N -0.850 118.249 119.070 0.049 0.000 2.355 110 H HA -0.018 4.537 4.556 -0.001 0.000 0.303 110 H C 2.051 177.399 175.328 0.033 0.000 1.061 110 H CA 1.886 57.971 56.048 0.061 0.000 1.368 110 H CB 0.081 29.891 29.762 0.080 0.000 1.412 110 H HN 0.450 nan 8.280 nan 0.000 0.523 111 E N 0.171 120.287 120.200 -0.141 0.000 2.110 111 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 111 E C 2.287 178.801 176.600 -0.144 0.000 0.988 111 E CA 1.176 57.455 56.400 -0.201 0.000 0.804 111 E CB 0.038 29.704 29.700 -0.057 0.000 0.745 111 E HN 0.625 nan 8.360 nan 0.000 0.458 112 Q N 0.518 120.271 119.800 -0.079 0.000 2.046 112 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 112 Q C 2.190 178.151 176.000 -0.066 0.000 0.975 112 Q CA 0.833 56.600 55.803 -0.059 0.000 0.836 112 Q CB -0.066 28.649 28.738 -0.039 0.000 0.896 112 Q HN 0.006 nan 8.270 nan 0.000 0.428 113 K N 0.986 121.350 120.400 -0.061 0.000 2.442 113 K HA -0.171 4.148 4.320 -0.001 0.000 0.198 113 K C 0.926 177.480 176.600 -0.076 0.000 1.044 113 K CA 0.910 57.172 56.287 -0.042 0.000 0.948 113 K CB 0.089 32.595 32.500 0.010 0.000 0.762 113 K HN 0.216 nan 8.250 nan 0.000 0.472 114 D N 0.623 120.931 120.400 -0.154 0.000 2.120 114 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 114 D C 1.798 178.046 176.300 -0.087 0.000 0.972 114 D CA 0.913 54.816 54.000 -0.161 0.000 0.837 114 D CB 0.178 40.822 40.800 -0.259 0.000 0.989 114 D HN 0.251 nan 8.370 nan 0.000 0.469 115 K N 0.955 121.309 120.400 -0.075 0.000 2.057 115 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 115 K C 2.026 178.604 176.600 -0.036 0.000 1.049 115 K CA 0.727 56.985 56.287 -0.048 0.000 0.931 115 K CB 0.068 32.542 32.500 -0.042 0.000 0.714 115 K HN -0.113 nan 8.250 nan 0.000 0.440 116 V N 1.313 121.206 119.914 -0.036 0.000 2.490 116 V HA -0.237 3.883 4.120 -0.001 0.000 0.250 116 V C 2.325 178.406 176.094 -0.021 0.000 1.061 116 V CA 1.915 64.200 62.300 -0.025 0.000 1.064 116 V CB -0.502 31.308 31.823 -0.022 0.000 0.670 116 V HN 0.467 nan 8.190 nan 0.000 0.461 117 Q N -0.757 119.030 119.800 -0.023 0.000 2.437 117 Q HA -0.045 4.294 4.340 -0.001 0.000 0.210 117 Q C 1.970 177.962 176.000 -0.013 0.000 0.972 117 Q CA 1.220 57.015 55.803 -0.014 0.000 0.903 117 Q CB -0.031 28.699 28.738 -0.012 0.000 0.967 117 Q HN 0.699 nan 8.270 nan 0.000 0.486 118 A N -0.365 122.445 122.820 -0.018 0.000 1.963 118 A HA 0.079 4.399 4.320 -0.001 0.000 0.207 118 A C 1.684 179.260 177.584 -0.013 0.000 1.243 118 A CA -0.101 51.927 52.037 -0.014 0.000 0.728 118 A CB -0.327 18.663 19.000 -0.017 0.000 0.895 118 A HN 0.430 nan 8.150 nan 0.000 0.467 119 L N -0.254 120.959 121.223 -0.016 0.000 2.275 119 L HA -0.003 4.336 4.340 -0.001 0.000 0.215 119 L C 2.192 179.053 176.870 -0.015 0.000 1.119 119 L CA 1.100 55.931 54.840 -0.015 0.000 0.790 119 L CB -0.007 42.041 42.059 -0.018 0.000 0.919 119 L HN 0.539 nan 8.230 nan 0.000 0.443 120 L N -1.035 120.180 121.223 -0.014 0.000 2.270 120 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 120 L C 2.385 179.249 176.870 -0.009 0.000 1.104 120 L CA 0.804 55.636 54.840 -0.013 0.000 0.804 120 L CB -0.322 41.730 42.059 -0.012 0.000 0.937 120 L HN 0.232 nan 8.230 nan 0.000 0.450 121 E N 0.284 120.480 120.200 -0.007 0.000 2.268 121 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 121 E C 1.179 177.778 176.600 -0.001 0.000 0.995 121 E CA 0.784 57.182 56.400 -0.003 0.000 0.836 121 E CB 0.091 29.790 29.700 -0.002 0.000 0.763 121 E HN 0.637 nan 8.360 nan 0.000 0.491 122 N N 0.266 118.964 118.700 -0.004 0.000 2.368 122 N HA 0.006 4.746 4.740 -0.001 0.000 0.178 122 N C 1.666 177.174 175.510 -0.003 0.000 1.021 122 N CA 1.039 54.088 53.050 -0.002 0.000 0.875 122 N CB -0.199 38.286 38.487 -0.004 0.000 1.020 122 N HN 0.124 nan 8.380 nan 0.000 0.433 123 A N 1.184 123.997 122.820 -0.011 0.000 2.225 123 A HA -0.043 4.277 4.320 -0.001 0.000 0.215 123 A C 2.135 179.710 177.584 -0.016 0.000 1.164 123 A CA 0.909 52.935 52.037 -0.019 0.000 0.710 123 A CB -0.237 18.746 19.000 -0.028 0.000 0.780 123 A HN 0.188 nan 8.150 nan 0.000 0.473 124 R N -0.985 119.511 120.500 -0.006 0.000 2.175 124 R HA 0.085 4.424 4.340 -0.001 0.000 0.202 124 R C 1.912 178.220 176.300 0.013 0.000 1.018 124 R CA 1.066 57.165 56.100 -0.000 0.000 1.029 124 R CB -0.186 30.114 30.300 0.000 0.000 0.959 124 R HN 0.718 nan 8.270 nan 0.000 0.480 125 I N -1.807 118.772 120.570 0.014 0.000 2.400 125 I HA -0.057 4.112 4.170 -0.001 0.000 0.248 125 I C 1.810 177.948 176.117 0.034 0.000 1.109 125 I CA 1.143 62.457 61.300 0.023 0.000 1.425 125 I CB -0.397 37.614 38.000 0.019 0.000 1.094 125 I HN -0.073 nan 8.210 nan 0.000 0.425 126 L N 0.887 122.127 121.223 0.029 0.000 2.191 126 L HA -0.073 4.266 4.340 -0.001 0.000 0.212 126 L C 2.493 179.404 176.870 0.068 0.000 1.103 126 L CA 1.640 56.505 54.840 0.042 0.000 0.769 126 L CB -0.885 41.188 42.059 0.023 0.000 0.908 126 L HN 0.391 nan 8.230 nan 0.000 0.438 127 E N -1.524 118.704 120.200 0.048 0.000 2.152 127 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 127 E C 2.196 178.874 176.600 0.132 0.000 0.983 127 E CA 1.054 57.493 56.400 0.065 0.000 0.818 127 E CB 0.176 29.880 29.700 0.007 0.000 0.758 127 E HN 0.460 nan 8.360 nan 0.000 0.467 128 S N 0.304 116.058 115.700 0.090 0.000 2.406 128 S HA -0.106 4.363 4.470 -0.001 0.000 0.228 128 S C 1.908 176.567 174.600 0.098 0.000 1.020 128 S CA 1.088 59.341 58.200 0.087 0.000 0.965 128 S CB 0.001 63.235 63.200 0.056 0.000 0.798 128 S HN 0.135 nan 8.310 nan 0.000 0.488 129 K N -0.713 119.746 120.400 0.099 0.000 2.148 129 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 129 K C 1.957 178.630 176.600 0.121 0.000 1.050 129 K CA 1.265 57.607 56.287 0.090 0.000 0.942 129 K CB -0.317 32.229 32.500 0.077 0.000 0.724 129 K HN 0.563 nan 8.250 nan 0.000 0.446 130 Y N 0.844 121.169 120.300 0.042 0.000 2.084 130 Y HA -0.232 4.317 4.550 -0.001 0.000 0.279 130 Y C 1.825 177.793 175.900 0.113 0.000 1.119 130 Y CA 1.583 59.718 58.100 0.058 0.000 1.101 130 Y CB -0.650 37.822 38.460 0.020 0.000 0.989 130 Y HN -0.216 nan 8.280 nan 0.000 0.484 131 V N 1.363 121.338 119.914 0.101 0.000 2.428 131 V HA -0.430 3.689 4.120 -0.001 0.000 0.255 131 V C 2.662 178.787 176.094 0.052 0.000 1.080 131 V CA 1.883 64.212 62.300 0.049 0.000 1.083 131 V CB -1.824 30.092 31.823 0.156 0.000 0.665 131 V HN 0.669 nan 8.190 nan 0.000 0.461 132 A N -0.789 122.054 122.820 0.038 0.000 1.845 132 A HA -0.259 4.060 4.320 -0.001 0.000 0.215 132 A C 2.561 180.150 177.584 0.009 0.000 1.195 132 A CA 2.400 54.458 52.037 0.035 0.000 0.616 132 A CB -0.972 18.050 19.000 0.035 0.000 0.832 132 A HN 0.500 nan 8.150 nan 0.000 0.443 133 S N -1.409 114.275 115.700 -0.025 0.000 2.353 133 S HA -0.202 4.267 4.470 -0.001 0.000 0.222 133 S C 1.822 176.402 174.600 -0.034 0.000 1.035 133 S CA 1.672 59.853 58.200 -0.032 0.000 1.025 133 S CB -0.546 62.628 63.200 -0.044 0.000 0.902 133 S HN 0.736 nan 8.310 nan 0.000 0.440 134 W N 1.845 122.949 121.300 -0.327 0.000 2.335 134 W HA -0.174 4.485 4.660 -0.001 0.000 0.311 134 W C 1.793 178.305 176.519 -0.011 0.000 1.213 134 W CA 1.681 58.874 57.345 -0.253 0.000 1.274 134 W CB -0.830 28.294 29.460 -0.559 0.000 1.148 134 W HN 0.479 nan 8.180 nan 0.000 0.498 135 Q N -0.166 119.640 119.800 0.010 0.000 2.439 135 Q HA -0.165 4.174 4.340 -0.001 0.000 0.211 135 Q C 1.268 177.229 176.000 -0.065 0.000 0.978 135 Q CA 1.366 57.156 55.803 -0.023 0.000 0.897 135 Q CB -0.136 28.666 28.738 0.106 0.000 0.956 135 Q HN 0.232 nan 8.270 nan 0.000 0.483 136 D N -1.296 119.066 120.400 -0.063 0.000 2.355 136 D HA -0.060 4.580 4.640 -0.001 0.000 0.206 136 D C 1.171 177.429 176.300 -0.070 0.000 1.010 136 D CA 0.344 54.313 54.000 -0.051 0.000 0.875 136 D CB 0.104 40.890 40.800 -0.023 0.000 0.966 136 D HN 0.241 nan 8.370 nan 0.000 0.512 137 Y N 0.527 120.697 120.300 -0.217 0.000 2.243 137 Y HA -0.136 4.413 4.550 -0.001 0.000 0.293 137 Y C 2.395 178.196 175.900 -0.165 0.000 1.124 137 Y CA 1.643 59.633 58.100 -0.185 0.000 1.159 137 Y CB -0.176 38.158 38.460 -0.210 0.000 1.008 137 Y HN -0.019 nan 8.280 nan 0.000 0.527 138 H N -0.460 118.356 119.070 -0.423 0.000 2.357 138 H HA -0.084 4.471 4.556 -0.001 0.000 0.301 138 H C 2.286 177.494 175.328 -0.199 0.000 1.082 138 H CA 1.897 57.697 56.048 -0.414 0.000 1.342 138 H CB -0.299 29.072 29.762 -0.651 0.000 1.389 138 H HN 0.301 nan 8.280 nan 0.000 0.511 139 S N 0.472 116.080 115.700 -0.153 0.000 2.389 139 S HA -0.244 4.225 4.470 -0.001 0.000 0.231 139 S C 1.873 176.341 174.600 -0.219 0.000 1.052 139 S CA 1.584 59.698 58.200 -0.144 0.000 1.053 139 S CB -0.179 62.964 63.200 -0.096 0.000 0.886 139 S HN 0.540 nan 8.310 nan 0.000 0.456 140 E N 0.878 120.879 120.200 -0.333 0.000 2.005 140 E HA -0.116 4.234 4.350 -0.001 0.000 0.198 140 E C 0.803 177.142 176.600 -0.434 0.000 1.010 140 E CA 0.971 57.077 56.400 -0.490 0.000 0.825 140 E CB -0.539 28.558 29.700 -1.006 0.000 0.769 140 E HN 0.618 nan 8.360 nan 0.000 0.456 141 F N 1.223 120.960 119.950 -0.355 0.000 2.668 141 F HA 0.067 4.594 4.527 -0.001 0.000 0.365 141 F C 1.152 176.747 175.800 -0.343 0.000 1.165 141 F CA 0.322 58.147 58.000 -0.292 0.000 1.344 141 F CB -0.465 38.328 39.000 -0.345 0.000 1.658 141 F HN -0.027 nan 8.300 nan 0.000 0.620 142 S N -2.458 113.158 115.700 -0.140 0.000 2.099 142 S HA 0.069 4.538 4.470 -0.001 0.000 0.253 142 S C 1.080 175.633 174.600 -0.078 0.000 0.937 142 S CA -0.489 57.628 58.200 -0.138 0.000 1.507 142 S CB 0.166 63.216 63.200 -0.250 0.000 1.110 142 S HN 0.154 nan 8.310 nan 0.000 0.532 143 K N 0.325 120.675 120.400 -0.083 0.000 2.412 143 K HA 0.467 4.786 4.320 -0.001 0.000 0.202 143 K C 0.824 177.380 176.600 -0.073 0.000 1.102 143 K CA 0.198 56.447 56.287 -0.063 0.000 1.027 143 K CB 0.765 33.231 32.500 -0.057 0.000 0.931 143 K HN 0.199 nan 8.250 nan 0.000 0.557 144 K N -0.811 119.541 120.400 -0.080 0.000 2.873 144 K HA 0.153 4.472 4.320 -0.001 0.000 0.241 144 K C 1.423 177.882 176.600 -0.236 0.000 1.985 144 K CA 0.266 56.446 56.287 -0.179 0.000 1.171 144 K CB -0.192 32.159 32.500 -0.248 0.000 2.288 144 K HN -0.175 nan 8.250 nan 0.000 0.422 145 Y N 1.742 121.897 120.300 -0.241 0.000 2.639 145 Y HA 0.142 4.692 4.550 -0.001 0.000 0.297 145 Y C 1.353 177.190 175.900 -0.105 0.000 1.151 145 Y CA 0.536 58.491 58.100 -0.241 0.000 1.335 145 Y CB -0.672 37.487 38.460 -0.501 0.000 0.994 145 Y HN 0.075 nan 8.280 nan 0.000 0.548 146 G N 0.122 108.968 108.800 0.077 0.000 2.406 146 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.251 146 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.251 146 G C 0.472 175.473 174.900 0.167 0.000 1.271 146 G CA -0.195 44.983 45.100 0.131 0.000 0.859 146 G HN 0.164 nan 8.290 nan 0.000 0.540 147 D N 1.916 122.488 120.400 0.286 0.000 2.108 147 D HA -0.221 4.419 4.640 -0.001 0.000 0.190 147 D C 2.532 178.914 176.300 0.137 0.000 0.995 147 D CA 1.849 56.095 54.000 0.411 0.000 0.834 147 D CB -0.066 41.024 40.800 0.484 0.000 0.967 147 D HN 0.336 nan 8.370 nan 0.000 0.446 148 I N 0.711 121.313 120.570 0.053 0.000 2.264 148 I HA -0.122 4.047 4.170 -0.001 0.000 0.248 148 I C 2.497 178.568 176.117 -0.076 0.000 1.111 148 I CA 1.339 62.606 61.300 -0.056 0.000 1.382 148 I CB -1.422 36.565 38.000 -0.022 0.000 1.060 148 I HN 0.022 nan 8.210 nan 0.000 0.418 149 A N 1.403 124.210 122.820 -0.022 0.000 1.855 149 A HA -0.044 4.276 4.320 -0.001 0.000 0.215 149 A C 2.347 179.905 177.584 -0.043 0.000 1.191 149 A CA 1.664 53.679 52.037 -0.036 0.000 0.613 149 A CB -1.112 17.872 19.000 -0.027 0.000 0.829 149 A HN 0.448 nan 8.150 nan 0.000 0.442 150 L N -0.399 120.833 121.223 0.015 0.000 1.971 150 L HA -0.289 4.050 4.340 -0.001 0.000 0.215 150 L C 2.674 179.530 176.870 -0.023 0.000 1.072 150 L CA 2.297 57.187 54.840 0.084 0.000 0.758 150 L CB -0.483 41.773 42.059 0.329 0.000 0.889 150 L HN 0.486 nan 8.230 nan 0.000 0.433 151 K N 0.470 120.668 120.400 -0.337 0.000 2.001 151 K HA -0.307 4.013 4.320 -0.001 0.000 0.214 151 K C 2.269 178.681 176.600 -0.312 0.000 1.050 151 K CA 2.186 58.035 56.287 -0.729 0.000 0.934 151 K CB -0.187 31.669 32.500 -1.073 0.000 0.718 151 K HN 0.128 nan 8.250 nan 0.000 0.443 152 K N 0.886 121.153 120.400 -0.221 0.000 2.034 152 K HA -0.284 4.035 4.320 -0.001 0.000 0.214 152 K C 2.143 178.693 176.600 -0.083 0.000 1.051 152 K CA 2.196 58.406 56.287 -0.129 0.000 0.931 152 K CB -0.198 32.246 32.500 -0.093 0.000 0.715 152 K HN -0.045 nan 8.250 nan 0.000 0.446 153 K N 0.843 121.204 120.400 -0.065 0.000 2.113 153 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 153 K C 2.029 178.620 176.600 -0.015 0.000 1.047 153 K CA 1.378 57.644 56.287 -0.035 0.000 0.928 153 K CB -0.417 32.065 32.500 -0.030 0.000 0.716 153 K HN 0.265 nan 8.250 nan 0.000 0.446 154 L N 1.122 122.345 121.223 -0.000 0.000 2.023 154 L HA -0.036 4.303 4.340 -0.001 0.000 0.205 154 L C 1.625 178.497 176.870 0.003 0.000 1.073 154 L CA 1.782 56.644 54.840 0.036 0.000 0.745 154 L CB -0.669 41.471 42.059 0.136 0.000 0.900 154 L HN 0.250 nan 8.230 nan 0.000 0.435 155 E N -0.636 119.543 120.200 -0.035 0.000 2.171 155 E HA -0.284 4.066 4.350 -0.001 0.000 0.197 155 E C 2.060 178.652 176.600 -0.014 0.000 0.997 155 E CA 1.546 57.925 56.400 -0.035 0.000 0.810 155 E CB -0.131 29.529 29.700 -0.068 0.000 0.738 155 E HN 0.699 nan 8.360 nan 0.000 0.467 156 Q N 0.403 120.192 119.800 -0.017 0.000 2.020 156 Q HA -0.145 4.194 4.340 -0.001 0.000 0.198 156 Q C 2.115 178.118 176.000 0.004 0.000 0.974 156 Q CA 1.172 56.970 55.803 -0.008 0.000 0.829 156 Q CB -0.197 28.532 28.738 -0.016 0.000 0.894 156 Q HN 0.125 nan 8.270 nan 0.000 0.433 157 N N 0.223 118.926 118.700 0.004 0.000 2.149 157 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 157 N C 1.490 177.017 175.510 0.028 0.000 1.019 157 N CA 1.876 54.932 53.050 0.011 0.000 0.857 157 N CB -0.166 38.327 38.487 0.009 0.000 0.997 157 N HN 0.118 nan 8.380 nan 0.000 0.426 158 T N 0.496 115.070 114.554 0.032 0.000 2.708 158 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 158 T C 1.708 176.492 174.700 0.141 0.000 1.037 158 T CA 1.333 63.474 62.100 0.069 0.000 1.146 158 T CB -0.162 68.710 68.868 0.008 0.000 0.865 158 T HN 0.363 nan 8.240 nan 0.000 0.435 159 K N 1.099 121.550 120.400 0.086 0.000 2.057 159 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 159 K C 2.363 178.982 176.600 0.032 0.000 1.049 159 K CA 1.144 57.471 56.287 0.067 0.000 0.931 159 K CB -0.158 32.362 32.500 0.033 0.000 0.714 159 K HN 0.243 nan 8.250 nan 0.000 0.440 160 K N 1.298 121.712 120.400 0.024 0.000 2.211 160 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 160 K C 1.932 178.533 176.600 0.002 0.000 1.047 160 K CA 0.909 57.200 56.287 0.008 0.000 0.935 160 K CB 0.036 32.539 32.500 0.006 0.000 0.728 160 K HN 0.079 nan 8.250 nan 0.000 0.452 161 L N 0.339 121.576 121.223 0.024 0.000 2.068 161 L HA -0.133 4.207 4.340 -0.001 0.000 0.204 161 L C 2.195 179.019 176.870 -0.077 0.000 1.076 161 L CA 1.373 56.219 54.840 0.009 0.000 0.753 161 L CB -0.405 41.702 42.059 0.081 0.000 0.910 161 L HN 0.254 nan 8.230 nan 0.000 0.439 162 D N 0.107 120.432 120.400 -0.126 0.000 2.158 162 D HA -0.270 4.369 4.640 -0.001 0.000 0.197 162 D C 1.999 178.167 176.300 -0.220 0.000 0.995 162 D CA 1.813 55.569 54.000 -0.405 0.000 0.846 162 D CB 0.183 40.702 40.800 -0.468 0.000 0.941 162 D HN 0.539 nan 8.370 nan 0.000 0.456 163 E N 0.042 120.177 120.200 -0.108 0.000 2.076 163 E HA -0.173 4.177 4.350 -0.001 0.000 0.190 163 E C 2.126 178.705 176.600 -0.034 0.000 0.979 163 E CA 0.805 57.170 56.400 -0.058 0.000 0.807 163 E CB -0.655 29.026 29.700 -0.031 0.000 0.761 163 E HN 0.439 nan 8.360 nan 0.000 0.454 164 E N 1.204 121.384 120.200 -0.032 0.000 2.219 164 E HA -0.240 4.110 4.350 -0.001 0.000 0.198 164 E C 2.001 178.599 176.600 -0.003 0.000 0.998 164 E CA 1.375 57.768 56.400 -0.012 0.000 0.818 164 E CB -0.045 29.646 29.700 -0.015 0.000 0.741 164 E HN 0.266 nan 8.360 nan 0.000 0.477 165 S N -0.591 115.080 115.700 -0.048 0.000 2.357 165 S HA -0.095 4.375 4.470 -0.001 0.000 0.221 165 S C 2.070 176.753 174.600 0.138 0.000 1.031 165 S CA 1.398 59.576 58.200 -0.037 0.000 0.982 165 S CB -0.228 62.832 63.200 -0.234 0.000 0.853 165 S HN 0.343 nan 8.310 nan 0.000 0.458 166 S N 1.545 117.284 115.700 0.065 0.000 2.382 166 S HA -0.116 4.353 4.470 -0.001 0.000 0.228 166 S C 2.009 176.659 174.600 0.083 0.000 1.027 166 S CA 1.258 59.508 58.200 0.085 0.000 0.991 166 S CB -0.488 62.722 63.200 0.018 0.000 0.823 166 S HN 0.598 nan 8.310 nan 0.000 0.469 167 Q N 0.392 120.228 119.800 0.060 0.000 2.030 167 Q HA -0.110 4.229 4.340 -0.001 0.000 0.204 167 Q C 2.225 178.278 176.000 0.087 0.000 0.986 167 Q CA 1.294 57.130 55.803 0.054 0.000 0.843 167 Q CB -0.411 28.349 28.738 0.038 0.000 0.904 167 Q HN 0.349 nan 8.270 nan 0.000 0.420 168 L N 1.236 122.537 121.223 0.130 0.000 2.265 168 L HA -0.160 4.179 4.340 -0.001 0.000 0.215 168 L C 1.978 178.997 176.870 0.248 0.000 1.117 168 L CA 1.649 56.605 54.840 0.193 0.000 0.782 168 L CB -0.396 41.804 42.059 0.236 0.000 0.914 168 L HN 0.206 nan 8.230 nan 0.000 0.441 169 E N -0.832 119.495 120.200 0.212 0.000 2.007 169 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 169 E C 1.863 178.490 176.600 0.045 0.000 0.999 169 E CA 2.162 58.647 56.400 0.142 0.000 0.811 169 E CB -0.064 29.697 29.700 0.103 0.000 0.762 169 E HN 0.597 nan 8.360 nan 0.000 0.450 170 T N -0.042 114.533 114.554 0.035 0.000 2.821 170 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 170 T C 1.537 176.231 174.700 -0.010 0.000 1.046 170 T CA 1.202 63.302 62.100 0.000 0.000 1.139 170 T CB -0.409 68.463 68.868 0.006 0.000 0.871 170 T HN 0.020 nan 8.240 nan 0.000 0.454 171 T N 2.755 117.319 114.554 0.016 0.000 3.802 171 T HA 0.189 4.538 4.350 -0.001 0.000 0.243 171 T C -0.065 174.626 174.700 -0.015 0.000 0.934 171 T CA 0.304 62.409 62.100 0.009 0.000 0.931 171 T CB -0.717 68.172 68.868 0.034 0.000 1.167 171 T HN 0.299 nan 8.240 nan 0.000 0.655 172 T N 0.737 115.249 114.554 -0.069 0.000 3.588 172 T HA 0.177 4.526 4.350 -0.001 0.000 0.253 172 T C 1.004 175.595 174.700 -0.183 0.000 0.887 172 T CA -0.692 61.307 62.100 -0.168 0.000 1.582 172 T CB 0.624 69.289 68.868 -0.338 0.000 0.810 172 T HN 0.236 nan 8.240 nan 0.000 0.598 173 R N 0.851 121.279 120.500 -0.121 0.000 2.090 173 R HA 0.228 4.568 4.340 -0.001 0.000 0.228 173 R C 1.005 177.235 176.300 -0.117 0.000 1.110 173 R CA 0.372 56.410 56.100 -0.102 0.000 0.973 173 R CB 0.214 30.474 30.300 -0.067 0.000 0.869 173 R HN 0.367 nan 8.270 nan 0.000 0.440 174 S N -0.491 115.133 115.700 -0.125 0.000 2.537 174 S HA 0.509 4.979 4.470 -0.001 0.000 0.270 174 S C -1.446 173.076 174.600 -0.131 0.000 1.142 174 S CA -0.778 57.350 58.200 -0.119 0.000 0.870 174 S CB 1.323 64.476 63.200 -0.078 0.000 1.112 174 S HN 0.122 nan 8.310 nan 0.000 0.466 175 I N 3.954 124.447 120.570 -0.128 0.000 2.623 175 I HA 0.312 4.482 4.170 -0.001 0.000 0.275 175 I C -0.143 175.934 176.117 -0.067 0.000 1.108 175 I CA -0.439 60.794 61.300 -0.111 0.000 1.120 175 I CB 1.427 39.334 38.000 -0.154 0.000 1.249 175 I HN 0.606 nan 8.210 nan 0.000 0.500 176 D N 1.980 122.350 120.400 -0.049 0.000 2.249 176 D HA -0.002 4.638 4.640 -0.001 0.000 0.205 176 D C 0.590 176.877 176.300 -0.022 0.000 0.962 176 D CA 0.814 54.794 54.000 -0.033 0.000 0.860 176 D CB 0.437 41.220 40.800 -0.028 0.000 0.955 176 D HN 0.311 nan 8.370 nan 0.000 0.505 177 S N 1.034 116.722 115.700 -0.020 0.000 2.422 177 S HA 0.332 4.801 4.470 -0.001 0.000 0.283 177 S C 1.276 175.875 174.600 -0.001 0.000 1.163 177 S CA -0.399 57.796 58.200 -0.008 0.000 1.054 177 S CB 1.628 64.826 63.200 -0.004 0.000 0.967 177 S HN 0.186 nan 8.310 nan 0.000 0.499 178 A N 3.210 126.031 122.820 0.003 0.000 1.892 178 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 178 A C 1.993 179.590 177.584 0.021 0.000 1.188 178 A CA 2.025 54.068 52.037 0.010 0.000 0.631 178 A CB -0.634 18.371 19.000 0.009 0.000 0.822 178 A HN 0.734 nan 8.150 nan 0.000 0.447 179 D N -0.154 120.258 120.400 0.020 0.000 2.104 179 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 179 D C 1.335 177.660 176.300 0.041 0.000 0.994 179 D CA 1.715 55.732 54.000 0.027 0.000 0.830 179 D CB -0.451 40.362 40.800 0.021 0.000 0.959 179 D HN 0.445 nan 8.370 nan 0.000 0.452 180 D N -0.520 119.902 120.400 0.037 0.000 2.133 180 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 180 D C 1.955 178.313 176.300 0.096 0.000 0.997 180 D CA 0.554 54.586 54.000 0.054 0.000 0.840 180 D CB -0.284 40.531 40.800 0.024 0.000 0.947 180 D HN 0.166 nan 8.370 nan 0.000 0.452 181 L N 0.960 122.230 121.223 0.078 0.000 1.963 181 L HA -0.231 4.108 4.340 -0.001 0.000 0.220 181 L C 1.629 178.603 176.870 0.174 0.000 1.076 181 L CA 1.937 56.853 54.840 0.127 0.000 0.772 181 L CB -0.626 41.478 42.059 0.075 0.000 0.892 181 L HN 0.021 nan 8.230 nan 0.000 0.435 182 D N -1.038 119.425 120.400 0.104 0.000 2.133 182 D HA -0.225 4.414 4.640 -0.001 0.000 0.192 182 D C 2.106 178.457 176.300 0.085 0.000 1.001 182 D CA 1.430 55.479 54.000 0.082 0.000 0.844 182 D CB -0.081 40.751 40.800 0.053 0.000 0.944 182 D HN 0.486 nan 8.370 nan 0.000 0.447 183 Q N -0.200 119.658 119.800 0.097 0.000 2.124 183 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 183 Q C 2.150 178.223 176.000 0.121 0.000 0.977 183 Q CA 0.628 56.485 55.803 0.090 0.000 0.850 183 Q CB -0.734 28.056 28.738 0.087 0.000 0.901 183 Q HN 0.398 nan 8.270 nan 0.000 0.429 184 F N 1.349 121.316 119.950 0.029 0.000 2.075 184 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 184 F C 2.099 177.943 175.800 0.074 0.000 1.113 184 F CA 1.028 59.051 58.000 0.039 0.000 1.218 184 F CB -0.438 38.566 39.000 0.006 0.000 0.984 184 F HN -0.064 nan 8.300 nan 0.000 0.472 185 I N 0.599 121.105 120.570 -0.108 0.000 2.151 185 I HA -0.371 3.798 4.170 -0.001 0.000 0.243 185 I C 2.423 178.475 176.117 -0.108 0.000 1.080 185 I CA 1.794 62.999 61.300 -0.158 0.000 1.339 185 I CB -0.638 37.377 38.000 0.025 0.000 1.039 185 I HN 0.167 nan 8.210 nan 0.000 0.409 186 K N 0.583 120.956 120.400 -0.044 0.000 2.063 186 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 186 K C 1.910 178.479 176.600 -0.050 0.000 1.048 186 K CA 1.522 57.791 56.287 -0.029 0.000 0.928 186 K CB -0.299 32.199 32.500 -0.003 0.000 0.713 186 K HN 0.380 nan 8.250 nan 0.000 0.442 187 N N 0.299 118.961 118.700 -0.063 0.000 2.142 187 N HA -0.174 4.566 4.740 -0.001 0.000 0.186 187 N C 1.811 177.263 175.510 -0.097 0.000 1.023 187 N CA 1.133 54.148 53.050 -0.058 0.000 0.852 187 N CB -0.407 38.069 38.487 -0.018 0.000 0.998 187 N HN 0.215 nan 8.380 nan 0.000 0.424 188 Y N 1.625 121.723 120.300 -0.338 0.000 2.163 188 Y HA -0.094 4.456 4.550 -0.001 0.000 0.288 188 Y C 2.248 178.034 175.900 -0.191 0.000 1.136 188 Y CA 0.884 58.778 58.100 -0.344 0.000 1.147 188 Y CB -0.464 37.604 38.460 -0.653 0.000 0.987 188 Y HN -0.069 nan 8.280 nan 0.000 0.509 189 L N 0.542 121.705 121.223 -0.100 0.000 2.131 189 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 189 L C 1.718 178.529 176.870 -0.099 0.000 1.092 189 L CA 2.317 57.107 54.840 -0.082 0.000 0.759 189 L CB -1.031 41.017 42.059 -0.018 0.000 0.903 189 L HN 0.320 nan 8.230 nan 0.000 0.435 190 D N -1.009 119.333 120.400 -0.096 0.000 2.120 190 D HA -0.124 4.516 4.640 -0.001 0.000 0.202 190 D C 2.216 178.466 176.300 -0.085 0.000 0.972 190 D CA 1.273 55.232 54.000 -0.068 0.000 0.837 190 D CB 0.005 40.776 40.800 -0.048 0.000 0.989 190 D HN 0.407 nan 8.370 nan 0.000 0.469 191 I N -0.096 120.392 120.570 -0.136 0.000 2.127 191 I HA -0.270 3.899 4.170 -0.001 0.000 0.241 191 I C 2.460 178.492 176.117 -0.141 0.000 1.075 191 I CA 0.862 62.078 61.300 -0.140 0.000 1.334 191 I CB -0.284 37.598 38.000 -0.196 0.000 1.040 191 I HN -0.033 nan 8.210 nan 0.000 0.405 192 R N 0.861 121.210 120.500 -0.251 0.000 2.096 192 R HA -0.154 4.186 4.340 -0.001 0.000 0.240 192 R C 2.374 178.706 176.300 0.052 0.000 1.139 192 R CA 2.171 58.177 56.100 -0.157 0.000 0.952 192 R CB -1.237 28.937 30.300 -0.210 0.000 0.854 192 R HN 0.319 nan 8.270 nan 0.000 0.436 193 T N 0.801 115.374 114.554 0.032 0.000 2.788 193 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 193 T C 1.564 176.292 174.700 0.047 0.000 1.044 193 T CA 1.152 63.291 62.100 0.065 0.000 1.139 193 T CB -0.139 68.741 68.868 0.020 0.000 0.867 193 T HN 0.193 nan 8.240 nan 0.000 0.454 194 Q N -0.056 119.753 119.800 0.016 0.000 2.167 194 Q HA -0.038 4.302 4.340 -0.001 0.000 0.202 194 Q C 1.922 177.929 176.000 0.012 0.000 0.970 194 Q CA 1.184 56.991 55.803 0.008 0.000 0.855 194 Q CB -0.556 28.181 28.738 -0.003 0.000 0.911 194 Q HN 0.725 nan 8.270 nan 0.000 0.438 195 Y N 0.916 121.152 120.300 -0.105 0.000 2.114 195 Y HA -0.193 4.357 4.550 -0.001 0.000 0.284 195 Y C 2.327 178.153 175.900 -0.124 0.000 1.119 195 Y CA 1.740 59.745 58.100 -0.159 0.000 1.108 195 Y CB -0.486 37.797 38.460 -0.294 0.000 0.995 195 Y HN 0.190 nan 8.280 nan 0.000 0.491 196 H N -0.053 118.922 119.070 -0.159 0.000 2.352 196 H HA -0.168 4.387 4.556 -0.001 0.000 0.299 196 H C 2.264 177.477 175.328 -0.191 0.000 1.097 196 H CA 1.762 57.674 56.048 -0.226 0.000 1.311 196 H CB -0.676 29.077 29.762 -0.014 0.000 1.377 196 H HN 0.444 nan 8.280 nan 0.000 0.504 197 L N 1.473 122.700 121.223 0.006 0.000 1.971 197 L HA -0.205 4.134 4.340 -0.001 0.000 0.215 197 L C 2.437 179.269 176.870 -0.062 0.000 1.072 197 L CA 1.753 56.580 54.840 -0.021 0.000 0.758 197 L CB -0.489 41.562 42.059 -0.013 0.000 0.889 197 L HN -0.007 nan 8.230 nan 0.000 0.433 198 R N -0.932 119.508 120.500 -0.100 0.000 2.096 198 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 198 R C 2.446 178.664 176.300 -0.136 0.000 1.127 198 R CA 1.476 57.520 56.100 -0.094 0.000 0.968 198 R CB -0.419 29.832 30.300 -0.083 0.000 0.861 198 R HN 0.366 nan 8.270 nan 0.000 0.440 199 R N 1.752 122.074 120.500 -0.296 0.000 2.083 199 R HA -0.188 4.151 4.340 -0.001 0.000 0.237 199 R C 2.135 178.370 176.300 -0.109 0.000 1.137 199 R CA 2.130 58.060 56.100 -0.284 0.000 0.951 199 R CB -0.096 29.900 30.300 -0.507 0.000 0.851 199 R HN 0.440 nan 8.270 nan 0.000 0.434 200 E N -0.093 120.063 120.200 -0.073 0.000 2.152 200 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 200 E C 1.484 178.079 176.600 -0.007 0.000 0.983 200 E CA 0.649 57.034 56.400 -0.026 0.000 0.818 200 E CB -0.071 29.617 29.700 -0.020 0.000 0.758 200 E HN 0.160 nan 8.360 nan 0.000 0.467 201 K N 1.075 121.470 120.400 -0.008 0.000 2.057 201 K HA -0.066 4.254 4.320 -0.001 0.000 0.207 201 K C 2.278 178.941 176.600 0.105 0.000 1.049 201 K CA 0.914 57.214 56.287 0.022 0.000 0.931 201 K CB -0.334 32.176 32.500 0.018 0.000 0.714 201 K HN 0.271 nan 8.250 nan 0.000 0.440 202 L N 0.450 121.737 121.223 0.106 0.000 2.056 202 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 202 L C 2.569 179.511 176.870 0.119 0.000 1.078 202 L CA 1.123 56.054 54.840 0.152 0.000 0.749 202 L CB -0.600 41.487 42.059 0.047 0.000 0.901 202 L HN 0.093 nan 8.230 nan 0.000 0.433 203 A N -0.241 122.613 122.820 0.058 0.000 1.917 203 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 203 A C 2.376 179.999 177.584 0.065 0.000 1.182 203 A CA 2.554 54.617 52.037 0.043 0.000 0.633 203 A CB -0.967 18.045 19.000 0.020 0.000 0.819 203 A HN 0.414 nan 8.150 nan 0.000 0.448 204 T N -1.881 112.715 114.554 0.070 0.000 2.770 204 T HA -0.153 4.196 4.350 -0.001 0.000 0.263 204 T C 1.592 176.370 174.700 0.130 0.000 1.039 204 T CA 1.115 63.251 62.100 0.060 0.000 1.142 204 T CB -0.320 68.555 68.868 0.013 0.000 0.868 204 T HN 0.658 nan 8.240 nan 0.000 0.435 205 W N 2.922 124.197 121.300 -0.041 0.000 2.338 205 W HA -0.097 4.563 4.660 -0.001 0.000 0.304 205 W C 0.782 177.278 176.519 -0.039 0.000 1.212 205 W CA 0.988 58.306 57.345 -0.045 0.000 1.264 205 W CB -0.812 28.623 29.460 -0.043 0.000 1.142 205 W HN 0.242 nan 8.180 nan 0.000 0.512 206 D N 0.095 120.613 120.400 0.196 0.000 2.389 206 D HA -0.095 4.544 4.640 -0.001 0.000 0.250 206 D C 0.491 176.831 176.300 0.066 0.000 1.136 206 D CA 1.000 55.039 54.000 0.065 0.000 0.945 206 D CB -0.465 40.349 40.800 0.023 0.000 0.890 206 D HN 0.233 nan 8.370 nan 0.000 0.525 207 K N 0.254 120.714 120.400 0.100 0.000 3.209 207 K HA 0.178 4.497 4.320 -0.001 0.000 0.202 207 K C -0.154 176.488 176.600 0.070 0.000 1.109 207 K CA -0.254 56.071 56.287 0.063 0.000 0.968 207 K CB 0.754 33.279 32.500 0.042 0.000 0.732 207 K HN 0.096 nan 8.250 nan 0.000 0.450 208 Q N -2.905 116.961 119.800 0.109 0.000 3.041 208 Q HA 0.274 4.613 4.340 -0.001 0.000 0.331 208 Q C -0.020 176.073 176.000 0.154 0.000 0.822 208 Q CA -0.838 55.022 55.803 0.095 0.000 0.881 208 Q CB -0.135 28.631 28.738 0.047 0.000 1.442 208 Q HN 0.032 nan 8.270 nan 0.000 0.483 209 G N -0.385 108.464 108.800 0.082 0.000 2.828 209 G HA2 0.398 4.357 3.960 -0.001 0.000 0.201 209 G HA3 0.398 4.357 3.960 -0.001 0.000 0.201 209 G C -0.262 174.638 174.900 -0.000 0.000 1.102 209 G CA 0.654 45.801 45.100 0.080 0.000 0.815 209 G HN 0.488 nan 8.290 nan 0.000 0.590 210 N N -0.510 118.033 118.700 -0.262 0.000 7.772 210 N HA -0.045 4.695 4.740 -0.001 0.000 0.092 210 N C -0.779 174.463 175.510 -0.447 0.000 0.898 210 N CA -0.450 52.297 53.050 -0.505 0.000 1.270 210 N CB -0.613 37.381 38.487 -0.823 0.000 1.240 210 N HN -0.015 nan 8.380 nan 0.000 1.382 211 L N 2.202 123.275 121.223 -0.250 0.000 2.543 211 L HA 0.046 4.385 4.340 -0.001 0.000 0.285 211 L C 0.855 177.686 176.870 -0.065 0.000 1.236 211 L CA 0.772 55.532 54.840 -0.133 0.000 0.871 211 L CB -0.102 41.898 42.059 -0.097 0.000 1.121 211 L HN 0.669 nan 8.230 nan 0.000 0.501 212 K N 2.321 122.720 120.400 -0.003 0.000 3.490 212 K HA -0.239 4.080 4.320 -0.001 0.000 0.273 212 K C -0.162 176.528 176.600 0.150 0.000 0.916 212 K CA 0.679 57.000 56.287 0.057 0.000 0.718 212 K CB -1.520 31.000 32.500 0.033 0.000 1.477 212 K HN 0.460 nan 8.250 nan 0.000 0.452 213 Y N 0.000 120.315 120.300 0.024 0.000 2.660 213 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 213 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 213 Y CB 0.000 38.500 38.460 0.066 0.000 1.050 213 Y HN 0.000 nan 8.280 nan 0.000 0.758