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 2vh1_1_B DATA FIRST_RESID 58 DATA SEQUENCE SKLVLTGERH YTRNDDIRQS ILALGXXGTF MTQDVNIIQT QIEQRLPWIK DATA SEQUENCE QVSVRKQWPD ELKIHLVEYV PIARWNDQHM VDAEGNTFSV PPERTSKQVL DATA SEQUENCE PMLYGPEGSA NEVLQGYREM GQMLAKDRFT LKEAAMTARR SWQLTLNNDI DATA SEQUENCE KLNLGRGDTM KRLARFVELY PVLQQQAQTD XXXISYVDLR YDSGAAVGWA DATA SEQUENCE PLP 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 58 S HA 0.000 nan 4.470 nan 0.000 0.327 58 S C 0.000 174.788 174.600 0.314 0.000 1.055 58 S CA 0.000 58.303 58.200 0.171 0.000 1.107 58 S CB 0.000 63.235 63.200 0.058 0.000 0.593 59 K N 1.741 122.261 120.400 0.199 0.000 2.267 59 K HA 0.658 4.978 4.320 -0.000 0.000 0.246 59 K C -0.990 175.564 176.600 -0.076 0.000 0.954 59 K CA -1.070 55.292 56.287 0.124 0.000 0.824 59 K CB 1.680 34.212 32.500 0.054 0.000 1.167 59 K HN 0.343 nan 8.250 nan 0.000 0.431 60 L N 3.396 124.477 121.223 -0.237 0.000 2.255 60 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 60 L C -1.148 175.603 176.870 -0.197 0.000 1.046 60 L CA -0.973 53.633 54.840 -0.389 0.000 0.816 60 L CB 1.256 42.983 42.059 -0.552 0.000 1.197 60 L HN 0.495 nan 8.230 nan 0.000 0.427 61 V N 6.661 126.480 119.914 -0.160 0.000 2.318 61 V HA 0.290 4.410 4.120 -0.000 0.000 0.271 61 V C 0.308 176.349 176.094 -0.089 0.000 1.030 61 V CA -0.426 61.815 62.300 -0.098 0.000 0.844 61 V CB 1.157 32.937 31.823 -0.071 0.000 1.015 61 V HN 0.568 nan 8.190 nan 0.000 0.460 62 L N 5.730 126.905 121.223 -0.079 0.000 2.275 62 L HA 0.648 4.987 4.340 -0.000 0.000 0.288 62 L C 0.513 177.349 176.870 -0.057 0.000 1.046 62 L CA -0.024 54.771 54.840 -0.075 0.000 0.805 62 L CB 1.788 43.802 42.059 -0.076 0.000 1.193 62 L HN 0.773 nan 8.230 nan 0.000 0.426 63 T N -0.608 113.909 114.554 -0.063 0.000 2.916 63 T HA 0.911 5.261 4.350 -0.000 0.000 0.292 63 T C -0.137 174.356 174.700 -0.345 0.000 1.055 63 T CA -0.624 61.440 62.100 -0.060 0.000 1.009 63 T CB 2.340 71.302 68.868 0.156 0.000 1.118 63 T HN 0.984 nan 8.240 nan 0.000 0.497 64 G N 0.321 108.937 108.800 -0.308 0.000 2.528 64 G HA2 0.140 4.100 3.960 -0.000 0.000 0.681 64 G HA3 0.140 4.100 3.960 -0.000 0.000 0.681 64 G C -1.078 173.735 174.900 -0.146 0.000 1.340 64 G CA -1.084 43.762 45.100 -0.424 0.000 0.855 64 G HN 0.987 nan 8.290 nan 0.000 0.649 65 E N 0.488 120.648 120.200 -0.066 0.000 2.328 65 E HA 0.370 4.719 4.350 -0.000 0.000 0.265 65 E C 0.418 177.050 176.600 0.053 0.000 1.057 65 E CA 0.137 56.547 56.400 0.017 0.000 0.916 65 E CB 0.324 30.055 29.700 0.052 0.000 0.993 65 E HN 0.415 nan 8.360 nan 0.000 0.446 66 R N 2.790 123.326 120.500 0.059 0.000 2.513 66 R HA 0.310 4.650 4.340 -0.000 0.000 0.301 66 R C 0.265 176.588 176.300 0.038 0.000 0.968 66 R CA -0.517 55.629 56.100 0.075 0.000 0.872 66 R CB 1.247 31.557 30.300 0.017 0.000 1.177 66 R HN 0.650 nan 8.270 nan 0.000 0.444 67 H N 1.029 120.022 119.070 -0.128 0.000 2.800 67 H HA 0.066 4.622 4.556 -0.001 0.000 0.257 67 H C 0.517 175.581 175.328 -0.440 0.000 0.967 67 H CA 0.715 56.565 56.048 -0.330 0.000 1.192 67 H CB 0.925 30.381 29.762 -0.510 0.000 1.441 67 H HN 0.556 nan 8.280 nan 0.000 0.461 68 Y N 1.079 121.348 120.300 -0.052 0.000 2.498 68 Y HA 0.122 4.672 4.550 -0.001 0.000 0.259 68 Y C 0.847 176.564 175.900 -0.305 0.000 1.086 68 Y CA 0.210 58.091 58.100 -0.365 0.000 1.287 68 Y CB 0.567 38.529 38.460 -0.830 0.000 1.146 68 Y HN -0.135 nan 8.280 nan 0.000 0.523 69 T N 3.075 117.735 114.554 0.176 0.000 2.794 69 T HA 0.353 4.702 4.350 -0.000 0.000 0.296 69 T C 0.033 174.818 174.700 0.142 0.000 0.949 69 T CA -0.469 61.831 62.100 0.334 0.000 1.101 69 T CB 0.556 69.651 68.868 0.378 0.000 0.905 69 T HN 0.045 nan 8.240 nan 0.000 0.516 70 R N 2.658 123.246 120.500 0.146 0.000 2.460 70 R HA 0.295 4.635 4.340 -0.000 0.000 0.303 70 R C 0.989 177.330 176.300 0.069 0.000 0.968 70 R CA -0.823 55.321 56.100 0.074 0.000 0.889 70 R CB 0.718 31.055 30.300 0.061 0.000 1.123 70 R HN 0.474 nan 8.270 nan 0.000 0.455 71 N N 1.371 120.090 118.700 0.032 0.000 2.111 71 N HA -0.281 4.459 4.740 -0.000 0.000 0.197 71 N C 1.006 176.531 175.510 0.026 0.000 1.011 71 N CA 1.972 55.032 53.050 0.015 0.000 0.880 71 N CB -0.135 38.352 38.487 0.000 0.000 1.031 71 N HN 0.632 nan 8.380 nan 0.000 0.444 72 D N -0.132 120.292 120.400 0.041 0.000 2.178 72 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 72 D C 1.037 177.375 176.300 0.064 0.000 0.974 72 D CA 0.903 54.932 54.000 0.049 0.000 0.841 72 D CB -0.067 40.763 40.800 0.050 0.000 0.953 72 D HN 0.174 nan 8.370 nan 0.000 0.478 73 D N 0.060 120.515 120.400 0.092 0.000 2.133 73 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 73 D C 2.015 178.351 176.300 0.061 0.000 0.997 73 D CA 0.732 54.801 54.000 0.115 0.000 0.840 73 D CB -0.086 40.844 40.800 0.216 0.000 0.947 73 D HN 0.334 nan 8.370 nan 0.000 0.452 74 I N 0.409 121.002 120.570 0.038 0.000 2.235 74 I HA -0.116 4.054 4.170 -0.000 0.000 0.241 74 I C 2.408 178.524 176.117 -0.001 0.000 1.085 74 I CA 0.595 61.893 61.300 -0.003 0.000 1.378 74 I CB -0.924 37.056 38.000 -0.034 0.000 1.076 74 I HN -0.103 nan 8.210 nan 0.000 0.415 75 R N 0.874 121.380 120.500 0.010 0.000 2.159 75 R HA -0.277 4.063 4.340 -0.000 0.000 0.249 75 R C 2.329 178.670 176.300 0.068 0.000 1.136 75 R CA 2.048 58.178 56.100 0.050 0.000 0.951 75 R CB -0.610 29.729 30.300 0.065 0.000 0.876 75 R HN 0.292 nan 8.270 nan 0.000 0.440 76 Q N -0.459 119.373 119.800 0.053 0.000 2.167 76 Q HA -0.012 4.328 4.340 -0.000 0.000 0.202 76 Q C 1.965 177.988 176.000 0.039 0.000 0.970 76 Q CA 1.870 57.703 55.803 0.050 0.000 0.855 76 Q CB 0.031 28.799 28.738 0.050 0.000 0.911 76 Q HN 0.262 nan 8.270 nan 0.000 0.438 77 S N -0.313 115.403 115.700 0.026 0.000 2.356 77 S HA -0.090 4.380 4.470 -0.000 0.000 0.223 77 S C 1.786 176.400 174.600 0.023 0.000 1.032 77 S CA 1.251 59.458 58.200 0.011 0.000 1.005 77 S CB -0.247 62.945 63.200 -0.014 0.000 0.867 77 S HN 0.391 nan 8.310 nan 0.000 0.449 78 I N 1.268 121.861 120.570 0.039 0.000 2.202 78 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 78 I C 2.074 178.239 176.117 0.079 0.000 1.091 78 I CA 0.986 62.327 61.300 0.069 0.000 1.368 78 I CB -0.373 37.695 38.000 0.114 0.000 1.058 78 I HN 0.203 nan 8.210 nan 0.000 0.410 79 L N 0.726 121.999 121.223 0.083 0.000 2.127 79 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 79 L C 2.489 179.384 176.870 0.040 0.000 1.089 79 L CA 1.132 56.010 54.840 0.063 0.000 0.757 79 L CB -0.564 41.532 42.059 0.061 0.000 0.899 79 L HN 0.256 nan 8.230 nan 0.000 0.434 80 A N -0.881 121.960 122.820 0.035 0.000 2.264 80 A HA 0.068 4.387 4.320 -0.000 0.000 0.207 80 A C 0.754 178.351 177.584 0.021 0.000 1.196 80 A CA 0.675 52.727 52.037 0.025 0.000 0.778 80 A CB -0.401 18.611 19.000 0.020 0.000 0.779 80 A HN 0.168 nan 8.150 nan 0.000 0.483 81 L N -2.267 118.971 121.223 0.025 0.000 2.693 81 L HA 0.650 4.990 4.340 -0.000 0.000 0.253 81 L C 1.453 178.334 176.870 0.018 0.000 1.155 81 L CA 0.018 54.870 54.840 0.021 0.000 1.026 81 L CB -0.685 41.389 42.059 0.026 0.000 1.817 81 L HN 0.191 nan 8.230 nan 0.000 0.556 86 T N 3.292 117.739 114.554 -0.178 0.000 2.778 86 T HA 0.127 4.477 4.350 -0.000 0.000 0.282 86 T C 1.355 175.982 174.700 -0.123 0.000 0.983 86 T CA 0.116 62.092 62.100 -0.206 0.000 1.193 86 T CB 0.180 69.007 68.868 -0.069 0.000 0.938 86 T HN 0.125 nan 8.240 nan 0.000 0.523 87 F N 1.730 121.672 119.950 -0.013 0.000 2.115 87 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 87 F C 2.268 178.038 175.800 -0.051 0.000 1.092 87 F CA 0.971 58.951 58.000 -0.034 0.000 1.245 87 F CB -0.746 38.222 39.000 -0.054 0.000 0.995 87 F HN 0.447 nan 8.300 nan 0.000 0.481 88 M N 0.125 119.803 119.600 0.129 0.000 2.530 88 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 88 M C 2.076 178.448 176.300 0.121 0.000 1.067 88 M CA 1.770 57.085 55.300 0.025 0.000 1.071 88 M CB -1.463 31.161 32.600 0.041 0.000 1.405 88 M HN 0.332 nan 8.290 nan 0.000 0.478 89 T N -3.832 110.785 114.554 0.106 0.000 3.037 89 T HA 0.120 4.469 4.350 -0.000 0.000 0.252 89 T C 0.933 175.685 174.700 0.087 0.000 1.073 89 T CA -0.225 61.939 62.100 0.107 0.000 1.091 89 T CB 0.049 68.959 68.868 0.071 0.000 0.935 89 T HN 0.159 nan 8.240 nan 0.000 0.488 90 Q N 2.490 122.340 119.800 0.083 0.000 2.421 90 Q HA 0.157 4.496 4.340 -0.000 0.000 0.255 90 Q C -0.260 175.777 176.000 0.062 0.000 1.013 90 Q CA 0.098 55.944 55.803 0.072 0.000 0.895 90 Q CB 0.440 29.233 28.738 0.092 0.000 1.271 90 Q HN 0.474 nan 8.270 nan 0.000 0.460 91 D N 1.418 121.848 120.400 0.049 0.000 2.325 91 D HA 0.015 4.655 4.640 -0.000 0.000 0.251 91 D C 0.884 177.201 176.300 0.029 0.000 1.196 91 D CA -0.181 53.845 54.000 0.042 0.000 0.866 91 D CB 1.222 42.043 40.800 0.035 0.000 1.101 91 D HN 0.188 nan 8.370 nan 0.000 0.476 92 V N 4.980 124.910 119.914 0.026 0.000 2.324 92 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 92 V C 1.929 178.024 176.094 0.001 0.000 1.060 92 V CA 2.071 64.375 62.300 0.007 0.000 1.042 92 V CB -0.513 31.314 31.823 0.006 0.000 0.650 92 V HN 0.613 nan 8.190 nan 0.000 0.450 93 N N -0.522 118.182 118.700 0.007 0.000 2.270 93 N HA -0.002 4.737 4.740 -0.000 0.000 0.181 93 N C 1.680 177.189 175.510 -0.001 0.000 1.016 93 N CA 1.118 54.169 53.050 0.002 0.000 0.870 93 N CB -0.145 38.346 38.487 0.006 0.000 0.979 93 N HN 0.437 nan 8.380 nan 0.000 0.431 94 I N 0.428 121.001 120.570 0.005 0.000 2.315 94 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 94 I C 2.090 178.206 176.117 -0.002 0.000 1.117 94 I CA 0.737 62.039 61.300 0.003 0.000 1.404 94 I CB -0.217 37.790 38.000 0.011 0.000 1.071 94 I HN 0.221 nan 8.210 nan 0.000 0.419 95 I N -0.310 120.259 120.570 -0.001 0.000 2.353 95 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 95 I C 2.454 178.555 176.117 -0.026 0.000 1.119 95 I CA 1.518 62.813 61.300 -0.009 0.000 1.417 95 I CB -0.640 37.357 38.000 -0.005 0.000 1.078 95 I HN 0.215 nan 8.210 nan 0.000 0.421 96 Q N 0.614 120.398 119.800 -0.027 0.000 2.045 96 Q HA -0.237 4.102 4.340 -0.000 0.000 0.206 96 Q C 2.148 178.124 176.000 -0.040 0.000 0.991 96 Q CA 3.065 58.846 55.803 -0.036 0.000 0.851 96 Q CB -0.310 28.411 28.738 -0.029 0.000 0.911 96 Q HN 0.658 nan 8.270 nan 0.000 0.418 97 T N 1.069 115.606 114.554 -0.028 0.000 2.788 97 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 97 T C 1.755 176.434 174.700 -0.034 0.000 1.044 97 T CA 1.170 63.253 62.100 -0.028 0.000 1.139 97 T CB -0.114 68.745 68.868 -0.016 0.000 0.867 97 T HN 0.307 nan 8.240 nan 0.000 0.454 98 Q N 0.365 120.147 119.800 -0.031 0.000 2.084 98 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 98 Q C 2.449 178.414 176.000 -0.059 0.000 0.978 98 Q CA 1.133 56.916 55.803 -0.034 0.000 0.844 98 Q CB -0.399 28.327 28.738 -0.020 0.000 0.898 98 Q HN 0.552 nan 8.270 nan 0.000 0.426 99 I N 0.654 121.182 120.570 -0.070 0.000 2.202 99 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 99 I C 2.112 178.142 176.117 -0.144 0.000 1.091 99 I CA 1.075 62.311 61.300 -0.107 0.000 1.368 99 I CB -0.228 37.712 38.000 -0.099 0.000 1.058 99 I HN 0.211 nan 8.210 nan 0.000 0.410 100 E N 0.381 120.514 120.200 -0.112 0.000 2.085 100 E HA -0.252 4.097 4.350 -0.000 0.000 0.194 100 E C 2.126 178.665 176.600 -0.101 0.000 0.994 100 E CA 1.059 57.392 56.400 -0.111 0.000 0.801 100 E CB -0.028 29.629 29.700 -0.072 0.000 0.743 100 E HN 0.475 nan 8.360 nan 0.000 0.453 101 Q N -0.166 119.587 119.800 -0.078 0.000 2.354 101 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 101 Q C 1.802 177.757 176.000 -0.074 0.000 0.933 101 Q CA 0.624 56.392 55.803 -0.058 0.000 0.901 101 Q CB 0.245 28.963 28.738 -0.033 0.000 1.007 101 Q HN 0.234 nan 8.270 nan 0.000 0.495 102 R N -0.326 120.111 120.500 -0.106 0.000 2.189 102 R HA 0.233 4.572 4.340 -0.000 0.000 0.203 102 R C 0.425 176.592 176.300 -0.222 0.000 1.012 102 R CA 0.234 56.268 56.100 -0.112 0.000 1.015 102 R CB 0.562 30.814 30.300 -0.080 0.000 0.938 102 R HN 0.040 nan 8.270 nan 0.000 0.472 103 L N 2.281 123.280 121.223 -0.373 0.000 2.356 103 L HA 0.317 4.657 4.340 -0.000 0.000 0.264 103 L C -1.971 174.453 176.870 -0.743 0.000 1.029 103 L CA -1.810 52.524 54.840 -0.842 0.000 0.897 103 L CB 1.730 43.208 42.059 -0.968 0.000 1.256 103 L HN -0.165 nan 8.230 nan 0.000 0.444 104 P HA -0.126 nan 4.420 nan 0.000 0.226 104 P C 1.027 178.427 177.300 0.166 0.000 1.153 104 P CA 0.844 63.918 63.100 -0.044 0.000 0.777 104 P CB -0.004 31.774 31.700 0.130 0.000 0.794 105 W N -1.869 119.559 121.300 0.213 0.000 3.256 105 W HA 0.372 5.032 4.660 -0.000 0.000 0.269 105 W C -0.051 176.464 176.519 -0.008 0.000 1.310 105 W CA -0.561 56.910 57.345 0.211 0.000 1.673 105 W CB -1.176 28.358 29.460 0.122 0.000 1.115 105 W HN -0.282 nan 8.180 nan 0.000 0.686 106 I N 2.737 123.074 120.570 -0.389 0.000 2.371 106 I HA 0.096 4.265 4.170 -0.000 0.000 0.290 106 I C 1.692 177.492 176.117 -0.527 0.000 1.028 106 I CA -0.005 61.068 61.300 -0.379 0.000 1.345 106 I CB 1.489 39.273 38.000 -0.361 0.000 1.407 106 I HN 0.085 nan 8.210 nan 0.000 0.501 107 K N 5.034 124.991 120.400 -0.738 0.000 2.284 107 K HA 0.176 4.496 4.320 -0.000 0.000 0.198 107 K C 0.383 176.751 176.600 -0.386 0.000 1.048 107 K CA 0.579 56.312 56.287 -0.924 0.000 0.987 107 K CB 0.429 32.299 32.500 -1.049 0.000 0.800 107 K HN 0.698 nan 8.250 nan 0.000 0.486 108 Q N 0.267 119.905 119.800 -0.270 0.000 2.479 108 Q HA 0.322 4.661 4.340 -0.000 0.000 0.276 108 Q C -2.086 173.852 176.000 -0.103 0.000 0.989 108 Q CA -0.863 54.852 55.803 -0.145 0.000 0.864 108 Q CB 2.518 31.195 28.738 -0.102 0.000 1.444 108 Q HN -0.000 nan 8.270 nan 0.000 0.388 109 V N 1.372 121.244 119.914 -0.069 0.000 2.668 109 V HA 0.559 4.678 4.120 -0.000 0.000 0.304 109 V C -0.762 175.320 176.094 -0.021 0.000 1.071 109 V CA -0.752 61.519 62.300 -0.049 0.000 0.894 109 V CB 1.934 33.713 31.823 -0.073 0.000 1.008 109 V HN 0.718 nan 8.190 nan 0.000 0.425 110 S N 2.738 118.445 115.700 0.011 0.000 2.501 110 S HA 0.830 5.300 4.470 -0.000 0.000 0.301 110 S C -0.477 174.118 174.600 -0.009 0.000 1.096 110 S CA -0.616 57.586 58.200 0.004 0.000 1.063 110 S CB 1.913 65.122 63.200 0.016 0.000 1.042 110 S HN 0.576 nan 8.310 nan 0.000 0.494 111 V N 3.367 123.267 119.914 -0.024 0.000 2.577 111 V HA 0.617 4.737 4.120 -0.000 0.000 0.303 111 V C -0.184 175.886 176.094 -0.041 0.000 1.042 111 V CA -0.737 61.540 62.300 -0.039 0.000 0.872 111 V CB 1.615 33.413 31.823 -0.042 0.000 0.998 111 V HN 0.792 nan 8.190 nan 0.000 0.423 112 R N 2.678 123.141 120.500 -0.062 0.000 2.673 112 R HA 0.567 4.906 4.340 -0.000 0.000 0.281 112 R C -1.054 175.165 176.300 -0.134 0.000 0.991 112 R CA -0.848 55.209 56.100 -0.070 0.000 0.896 112 R CB 2.387 32.651 30.300 -0.059 0.000 1.201 112 R HN 0.695 nan 8.270 nan 0.000 0.457 113 K N 2.282 122.572 120.400 -0.182 0.000 2.183 113 K HA 0.169 4.489 4.320 -0.000 0.000 0.274 113 K C -0.679 175.682 176.600 -0.400 0.000 1.009 113 K CA -0.435 55.609 56.287 -0.405 0.000 0.888 113 K CB 1.876 33.974 32.500 -0.671 0.000 1.078 113 K HN 0.413 nan 8.250 nan 0.000 0.459 114 Q N 3.413 122.979 119.800 -0.390 0.000 2.413 114 Q HA 0.153 4.492 4.340 -0.000 0.000 0.258 114 Q C -1.318 174.535 176.000 -0.245 0.000 1.037 114 Q CA -0.723 54.941 55.803 -0.231 0.000 0.764 114 Q CB 0.662 29.342 28.738 -0.097 0.000 1.217 114 Q HN 0.452 nan 8.270 nan 0.000 0.490 115 W N 4.711 126.019 121.300 0.014 0.000 2.170 115 W HA 0.145 4.805 4.660 -0.000 0.000 0.342 115 W C -1.099 175.429 176.519 0.015 0.000 1.294 115 W CA -1.021 56.334 57.345 0.017 0.000 1.246 115 W CB 0.351 29.820 29.460 0.014 0.000 1.156 115 W HN 0.588 nan 8.180 nan 0.000 0.572 116 P HA -0.005 nan 4.420 nan 0.000 0.261 116 P C 0.058 177.486 177.300 0.213 0.000 1.268 116 P CA 0.978 64.292 63.100 0.357 0.000 0.833 116 P CB 0.508 32.342 31.700 0.225 0.000 1.231 117 D N -1.995 118.431 120.400 0.042 0.000 2.523 117 D HA 0.047 4.687 4.640 -0.000 0.000 0.269 117 D C -0.194 176.080 176.300 -0.043 0.000 1.374 117 D CA 0.005 54.013 54.000 0.014 0.000 0.820 117 D CB -0.151 40.680 40.800 0.051 0.000 1.211 117 D HN 0.090 nan 8.370 nan 0.000 0.502 118 E N 0.902 121.024 120.200 -0.131 0.000 2.199 118 E HA 0.397 4.747 4.350 -0.000 0.000 0.265 118 E C -0.760 175.717 176.600 -0.205 0.000 0.882 118 E CA -0.781 55.541 56.400 -0.129 0.000 0.759 118 E CB 2.909 32.548 29.700 -0.101 0.000 1.148 118 E HN 0.057 nan 8.360 nan 0.000 0.412 119 L N 3.602 124.716 121.223 -0.182 0.000 2.255 119 L HA 0.281 4.620 4.340 -0.000 0.000 0.289 119 L C -0.396 176.367 176.870 -0.180 0.000 1.046 119 L CA -0.360 54.357 54.840 -0.205 0.000 0.816 119 L CB 0.468 42.385 42.059 -0.237 0.000 1.197 119 L HN 0.342 nan 8.230 nan 0.000 0.427 120 K N 6.660 126.974 120.400 -0.144 0.000 2.264 120 K HA 0.493 4.813 4.320 -0.000 0.000 0.277 120 K C -0.827 175.729 176.600 -0.073 0.000 1.067 120 K CA -0.418 55.811 56.287 -0.096 0.000 0.900 120 K CB 1.615 34.072 32.500 -0.072 0.000 1.124 120 K HN 0.532 nan 8.250 nan 0.000 0.469 121 I N 2.694 123.223 120.570 -0.068 0.000 2.406 121 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 121 I C -0.084 176.032 176.117 -0.001 0.000 0.999 121 I CA -0.751 60.522 61.300 -0.046 0.000 1.124 121 I CB 1.480 39.428 38.000 -0.086 0.000 1.289 121 I HN 0.465 nan 8.210 nan 0.000 0.441 122 H N 7.467 126.498 119.070 -0.064 0.000 2.481 122 H HA 0.590 5.146 4.556 -0.001 0.000 0.333 122 H C -1.563 173.733 175.328 -0.053 0.000 1.066 122 H CA -0.561 55.455 56.048 -0.053 0.000 1.209 122 H CB 1.604 31.337 29.762 -0.048 0.000 1.445 122 H HN 0.461 nan 8.280 nan 0.000 0.488 123 L N 5.137 126.115 121.223 -0.409 0.000 2.346 123 L HA 0.424 4.764 4.340 -0.000 0.000 0.276 123 L C -0.552 176.182 176.870 -0.228 0.000 1.006 123 L CA -1.043 53.666 54.840 -0.218 0.000 0.817 123 L CB 2.195 44.169 42.059 -0.143 0.000 1.272 123 L HN 0.264 nan 8.230 nan 0.000 0.421 124 V N 2.016 121.854 119.914 -0.126 0.000 2.487 124 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 124 V C -0.183 175.813 176.094 -0.164 0.000 1.028 124 V CA -0.707 61.526 62.300 -0.112 0.000 0.860 124 V CB 1.811 33.590 31.823 -0.074 0.000 0.991 124 V HN 0.724 nan 8.190 nan 0.000 0.427 125 E N 2.740 122.883 120.200 -0.095 0.000 2.250 125 E HA 0.459 4.809 4.350 -0.000 0.000 0.269 125 E C -1.264 175.213 176.600 -0.205 0.000 1.018 125 E CA -0.687 55.669 56.400 -0.074 0.000 0.873 125 E CB 1.549 31.363 29.700 0.189 0.000 1.134 125 E HN 0.600 nan 8.360 nan 0.000 0.403 126 Y N 0.341 120.472 120.300 -0.282 0.000 2.411 126 Y HA 0.131 4.680 4.550 -0.001 0.000 0.333 126 Y C 0.209 175.932 175.900 -0.296 0.000 1.186 126 Y CA -0.498 57.283 58.100 -0.531 0.000 1.381 126 Y CB 0.693 38.249 38.460 -1.506 0.000 1.273 126 Y HN 0.143 nan 8.280 nan 0.000 0.546 127 V N 5.745 125.695 119.914 0.059 0.000 2.384 127 V HA 0.295 4.415 4.120 -0.000 0.000 0.287 127 V C -2.166 174.081 176.094 0.256 0.000 1.020 127 V CA -2.099 60.287 62.300 0.144 0.000 0.850 127 V CB 1.311 33.165 31.823 0.050 0.000 0.987 127 V HN 0.577 nan 8.190 nan 0.000 0.436 128 P HA 0.345 nan 4.420 nan 0.000 0.285 128 P C 0.086 177.482 177.300 0.159 0.000 1.259 128 P CA -0.287 63.014 63.100 0.335 0.000 0.794 128 P CB 1.541 33.416 31.700 0.292 0.000 0.940 129 I N -0.500 120.131 120.570 0.103 0.000 4.181 129 I HA 0.620 4.790 4.170 -0.000 0.000 0.331 129 I C 0.526 176.643 176.117 -0.000 0.000 1.312 129 I CA -0.479 60.853 61.300 0.055 0.000 1.146 129 I CB -0.116 37.920 38.000 0.060 0.000 1.074 129 I HN 0.318 nan 8.210 nan 0.000 0.402 130 A N 0.422 123.225 122.820 -0.029 0.000 2.599 130 A HA 0.803 5.122 4.320 -0.000 0.000 0.290 130 A C -0.796 176.734 177.584 -0.089 0.000 1.101 130 A CA -0.916 51.065 52.037 -0.092 0.000 0.674 130 A CB 1.145 20.029 19.000 -0.193 0.000 1.277 130 A HN 0.105 nan 8.150 nan 0.000 0.419 131 R N 0.038 120.471 120.500 -0.112 0.000 2.532 131 R HA 0.598 4.938 4.340 -0.000 0.000 0.272 131 R C -1.156 175.108 176.300 -0.060 0.000 1.032 131 R CA -0.469 55.564 56.100 -0.112 0.000 1.089 131 R CB 1.471 31.683 30.300 -0.147 0.000 1.098 131 R HN 0.775 nan 8.270 nan 0.000 0.526 132 W N 2.349 123.485 121.300 -0.273 0.000 4.000 132 W HA 0.124 4.783 4.660 -0.001 0.000 0.302 132 W C -1.294 175.149 176.519 -0.127 0.000 1.206 132 W CA -0.452 56.740 57.345 -0.256 0.000 1.286 132 W CB 1.036 30.374 29.460 -0.203 0.000 1.234 132 W HN 0.629 nan 8.180 nan 0.000 0.477 133 N N 1.923 120.310 118.700 -0.523 0.000 2.176 133 N HA -0.083 4.656 4.740 -0.000 0.000 0.187 133 N C 0.875 176.151 175.510 -0.391 0.000 1.043 133 N CA 1.810 54.460 53.050 -0.667 0.000 0.851 133 N CB 0.254 38.472 38.487 -0.447 0.000 1.018 133 N HN 0.338 nan 8.380 nan 0.000 0.436 134 D N -1.067 119.273 120.400 -0.099 0.000 2.470 134 D HA -0.019 4.620 4.640 -0.000 0.000 0.238 134 D C 1.502 177.769 176.300 -0.055 0.000 1.054 134 D CA 0.317 54.297 54.000 -0.033 0.000 0.896 134 D CB 0.195 41.028 40.800 0.055 0.000 1.118 134 D HN 0.242 nan 8.370 nan 0.000 0.497 135 Q N -0.053 119.727 119.800 -0.032 0.000 2.204 135 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 135 Q C 0.698 176.565 176.000 -0.221 0.000 0.946 135 Q CA 0.642 56.377 55.803 -0.114 0.000 0.859 135 Q CB 0.381 29.046 28.738 -0.121 0.000 0.946 135 Q HN 0.242 nan 8.270 nan 0.000 0.474 136 H N -0.527 118.488 119.070 -0.093 0.000 2.580 136 H HA 0.446 5.002 4.556 -0.001 0.000 0.324 136 H C -0.131 175.063 175.328 -0.223 0.000 1.436 136 H CA -0.386 55.593 56.048 -0.115 0.000 1.464 136 H CB 0.983 30.780 29.762 0.057 0.000 1.752 136 H HN 0.201 nan 8.280 nan 0.000 0.726 137 M N 0.955 120.357 119.600 -0.329 0.000 2.631 137 M HA 0.353 4.833 4.480 -0.000 0.000 0.288 137 M C -1.033 174.988 176.300 -0.464 0.000 1.260 137 M CA -0.991 53.998 55.300 -0.520 0.000 0.842 137 M CB 3.135 35.154 32.600 -0.969 0.000 1.743 137 M HN 0.253 nan 8.290 nan 0.000 0.461 138 V N 1.507 121.293 119.914 -0.214 0.000 2.876 138 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 138 V C -1.688 174.466 176.094 0.100 0.000 1.085 138 V CA -0.421 61.823 62.300 -0.093 0.000 0.945 138 V CB 2.337 34.021 31.823 -0.231 0.000 1.017 138 V HN 0.994 nan 8.190 nan 0.000 0.428 139 D N 4.602 125.086 120.400 0.139 0.000 2.385 139 D HA 0.546 5.186 4.640 -0.000 0.000 0.254 139 D C 1.028 177.367 176.300 0.066 0.000 1.053 139 D CA 0.063 54.156 54.000 0.155 0.000 0.992 139 D CB 1.841 42.749 40.800 0.179 0.000 1.145 139 D HN 0.693 nan 8.370 nan 0.000 0.523 140 A N 0.576 123.439 122.820 0.072 0.000 1.958 140 A HA -0.262 4.057 4.320 -0.000 0.000 0.221 140 A C 1.653 179.258 177.584 0.034 0.000 1.178 140 A CA 1.938 54.006 52.037 0.052 0.000 0.642 140 A CB -0.843 18.188 19.000 0.053 0.000 0.816 140 A HN 0.664 nan 8.150 nan 0.000 0.453 141 E N -1.672 118.549 120.200 0.034 0.000 2.476 141 E HA 0.355 4.705 4.350 -0.000 0.000 0.191 141 E C 1.118 177.711 176.600 -0.012 0.000 1.064 141 E CA 0.682 57.093 56.400 0.019 0.000 0.866 141 E CB -0.062 29.657 29.700 0.033 0.000 0.952 141 E HN 0.801 nan 8.360 nan 0.000 0.492 142 G N 0.643 109.420 108.800 -0.039 0.000 2.175 142 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.244 142 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.244 142 G C -0.158 174.648 174.900 -0.157 0.000 0.982 142 G CA -0.386 44.648 45.100 -0.109 0.000 0.641 142 G HN 0.201 nan 8.290 nan 0.000 0.527 143 N N 1.278 119.914 118.700 -0.107 0.000 2.470 143 N HA 0.361 5.100 4.740 -0.000 0.000 0.268 143 N C -0.090 175.298 175.510 -0.202 0.000 1.136 143 N CA 0.422 53.376 53.050 -0.161 0.000 0.961 143 N CB 1.145 39.551 38.487 -0.134 0.000 1.067 143 N HN 0.132 nan 8.380 nan 0.000 0.468 144 T N 3.303 117.716 114.554 -0.235 0.000 2.780 144 T HA 0.464 4.813 4.350 -0.000 0.000 0.294 144 T C -0.188 174.477 174.700 -0.059 0.000 0.949 144 T CA -0.078 61.899 62.100 -0.205 0.000 1.074 144 T CB -0.147 68.557 68.868 -0.273 0.000 0.910 144 T HN 0.424 nan 8.240 nan 0.000 0.501 145 F N 0.520 120.348 119.950 -0.205 0.000 2.869 145 F HA 0.870 5.397 4.527 -0.001 0.000 0.325 145 F C -0.405 175.432 175.800 0.060 0.000 1.184 145 F CA -1.369 56.562 58.000 -0.114 0.000 0.951 145 F CB 0.893 39.702 39.000 -0.319 0.000 1.421 145 F HN 0.488 nan 8.300 nan 0.000 0.501 146 S N 0.319 116.073 115.700 0.091 0.000 2.685 146 S HA 0.922 5.392 4.470 -0.000 0.000 0.282 146 S C -1.116 173.533 174.600 0.082 0.000 1.159 146 S CA -0.106 58.017 58.200 -0.128 0.000 0.833 146 S CB 1.426 64.505 63.200 -0.201 0.000 1.151 146 S HN 2.051 nan 8.310 nan 0.000 0.485 147 V N -3.048 116.813 119.914 -0.089 0.000 3.159 147 V HA 0.835 4.955 4.120 -0.000 0.000 0.308 147 V C -3.323 172.716 176.094 -0.093 0.000 1.190 147 V CA -2.588 59.643 62.300 -0.115 0.000 1.037 147 V CB 0.774 32.303 31.823 -0.489 0.000 1.060 147 V HN 0.787 nan 8.190 nan 0.000 0.437 148 P HA 0.396 nan 4.420 nan 0.000 0.271 148 P C -2.428 174.829 177.300 -0.071 0.000 1.226 148 P CA -1.514 61.552 63.100 -0.058 0.000 0.765 148 P CB 0.379 32.058 31.700 -0.035 0.000 0.835 149 P HA -0.127 nan 4.420 nan 0.000 0.231 149 P C 0.574 177.863 177.300 -0.018 0.000 1.158 149 P CA 1.080 64.157 63.100 -0.039 0.000 0.763 149 P CB 0.092 31.769 31.700 -0.039 0.000 0.805 150 E N -0.743 119.446 120.200 -0.018 0.000 2.285 150 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 150 E C 1.868 178.464 176.600 -0.007 0.000 0.997 150 E CA 0.639 57.033 56.400 -0.011 0.000 0.845 150 E CB -0.406 29.288 29.700 -0.009 0.000 0.782 150 E HN 0.245 nan 8.360 nan 0.000 0.491 151 R N -0.133 120.364 120.500 -0.005 0.000 2.210 151 R HA 0.164 4.504 4.340 -0.000 0.000 0.203 151 R C 0.131 176.484 176.300 0.088 0.000 1.010 151 R CA 0.683 56.797 56.100 0.023 0.000 1.008 151 R CB 0.414 30.722 30.300 0.014 0.000 0.923 151 R HN -0.026 nan 8.270 nan 0.000 0.469 152 T N -0.376 114.241 114.554 0.106 0.000 3.548 152 T HA 0.111 4.461 4.350 -0.000 0.000 0.329 152 T C -0.041 174.694 174.700 0.058 0.000 0.960 152 T CA -0.321 61.849 62.100 0.117 0.000 1.041 152 T CB 1.850 70.891 68.868 0.289 0.000 1.065 152 T HN -0.032 nan 8.240 nan 0.000 0.459 153 S N 2.346 118.065 115.700 0.031 0.000 2.620 153 S HA 0.167 4.637 4.470 -0.000 0.000 0.234 153 S C 0.455 175.066 174.600 0.019 0.000 1.064 153 S CA 0.056 58.266 58.200 0.016 0.000 0.920 153 S CB 0.211 63.415 63.200 0.007 0.000 0.826 153 S HN 0.456 nan 8.310 nan 0.000 0.557 154 K N 2.841 123.252 120.400 0.018 0.000 2.250 154 K HA 0.246 4.566 4.320 -0.000 0.000 0.277 154 K C -0.605 176.010 176.600 0.025 0.000 1.091 154 K CA 0.513 56.810 56.287 0.017 0.000 1.046 154 K CB -0.161 32.346 32.500 0.010 0.000 0.982 154 K HN 0.509 nan 8.250 nan 0.000 0.429 155 Q N 0.746 120.561 119.800 0.024 0.000 2.766 155 Q HA 0.114 4.453 4.340 -0.000 0.000 0.240 155 Q C -1.488 174.526 176.000 0.024 0.000 0.993 155 Q CA -0.434 55.385 55.803 0.028 0.000 1.006 155 Q CB 1.949 30.711 28.738 0.040 0.000 1.804 155 Q HN 0.257 nan 8.270 nan 0.000 0.464 156 V N 4.239 124.169 119.914 0.026 0.000 2.461 156 V HA 0.524 4.644 4.120 -0.000 0.000 0.275 156 V C -0.196 175.914 176.094 0.026 0.000 1.047 156 V CA -0.005 62.310 62.300 0.026 0.000 0.955 156 V CB 0.723 32.565 31.823 0.032 0.000 0.988 156 V HN 0.540 nan 8.190 nan 0.000 0.471 157 L N 6.405 127.636 121.223 0.014 0.000 2.434 157 L HA 0.533 4.873 4.340 -0.000 0.000 0.260 157 L C -2.444 174.412 176.870 -0.024 0.000 0.983 157 L CA -1.889 52.951 54.840 -0.000 0.000 0.820 157 L CB 2.944 44.994 42.059 -0.015 0.000 1.361 157 L HN 0.413 nan 8.230 nan 0.000 0.410 158 P HA 0.066 nan 4.420 nan 0.000 0.265 158 P C -0.829 176.378 177.300 -0.156 0.000 1.187 158 P CA -0.099 62.939 63.100 -0.102 0.000 0.766 158 P CB 0.559 32.056 31.700 -0.338 0.000 0.820 159 M N 3.221 122.755 119.600 -0.109 0.000 2.113 159 M HA 0.237 4.717 4.480 -0.000 0.000 0.352 159 M C -0.649 175.495 176.300 -0.259 0.000 1.170 159 M CA -0.383 54.793 55.300 -0.207 0.000 1.053 159 M CB 0.382 32.912 32.600 -0.117 0.000 1.601 159 M HN 0.124 nan 8.290 nan 0.000 0.459 160 L N 5.308 126.315 121.223 -0.360 0.000 2.325 160 L HA 0.586 4.925 4.340 -0.000 0.000 0.278 160 L C -1.174 175.362 176.870 -0.557 0.000 1.023 160 L CA -0.559 54.167 54.840 -0.190 0.000 0.811 160 L CB 1.186 43.301 42.059 0.093 0.000 1.249 160 L HN 0.566 nan 8.230 nan 0.000 0.431 161 Y N 0.363 120.582 120.300 -0.135 0.000 2.545 161 Y HA 0.835 5.384 4.550 -0.001 0.000 0.348 161 Y C 0.605 176.208 175.900 -0.494 0.000 1.002 161 Y CA -0.653 57.172 58.100 -0.458 0.000 1.039 161 Y CB 2.668 40.950 38.460 -0.297 0.000 1.271 161 Y HN 0.675 nan 8.280 nan 0.000 0.467 162 G N 1.059 109.488 108.800 -0.619 0.000 2.313 162 G HA2 0.413 4.373 3.960 -0.000 0.000 0.296 162 G HA3 0.413 4.373 3.960 -0.000 0.000 0.296 162 G C -3.468 171.292 174.900 -0.233 0.000 1.356 162 G CA -1.154 43.775 45.100 -0.286 0.000 0.833 162 G HN 0.259 nan 8.290 nan 0.000 0.552 163 P HA 0.296 nan 4.420 nan 0.000 0.274 163 P C -0.050 177.348 177.300 0.162 0.000 1.246 163 P CA -0.469 62.639 63.100 0.013 0.000 0.795 163 P CB 0.606 32.305 31.700 -0.002 0.000 1.006 164 E N 0.487 120.744 120.200 0.095 0.000 2.608 164 E HA 0.049 4.399 4.350 -0.000 0.000 0.259 164 E C 0.983 177.644 176.600 0.100 0.000 0.951 164 E CA 1.146 57.614 56.400 0.112 0.000 0.945 164 E CB -0.621 29.102 29.700 0.039 0.000 0.916 164 E HN 0.780 nan 8.360 nan 0.000 0.477 165 G N 3.167 112.013 108.800 0.077 0.000 2.184 165 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.264 165 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.264 165 G C 0.678 175.571 174.900 -0.011 0.000 0.975 165 G CA 0.493 45.595 45.100 0.003 0.000 0.642 165 G HN 0.504 nan 8.290 nan 0.000 0.536 166 S N -0.047 115.689 115.700 0.060 0.000 2.568 166 S HA 0.555 5.024 4.470 -0.000 0.000 0.232 166 S C 2.213 176.704 174.600 -0.182 0.000 0.975 166 S CA 1.022 59.245 58.200 0.038 0.000 0.949 166 S CB 0.384 63.673 63.200 0.148 0.000 0.829 166 S HN 1.158 nan 8.310 nan 0.000 0.479 167 A N 2.798 125.179 122.820 -0.731 0.000 1.883 167 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 167 A C 1.979 179.258 177.584 -0.508 0.000 1.186 167 A CA 1.934 53.199 52.037 -1.287 0.000 0.624 167 A CB -0.724 17.295 19.000 -1.635 0.000 0.822 167 A HN 0.507 nan 8.150 nan 0.000 0.444 168 N N -0.356 118.162 118.700 -0.304 0.000 2.244 168 N HA -0.149 4.590 4.740 -0.000 0.000 0.183 168 N C 1.707 177.197 175.510 -0.032 0.000 1.016 168 N CA 1.672 54.640 53.050 -0.136 0.000 0.866 168 N CB -0.272 38.158 38.487 -0.096 0.000 0.980 168 N HN 0.655 nan 8.380 nan 0.000 0.430 169 E N -0.601 119.593 120.200 -0.009 0.000 2.028 169 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 169 E C 1.680 178.419 176.600 0.233 0.000 0.988 169 E CA 1.173 57.635 56.400 0.103 0.000 0.799 169 E CB 0.119 29.879 29.700 0.100 0.000 0.755 169 E HN 0.151 nan 8.360 nan 0.000 0.447 170 V N 1.301 121.353 119.914 0.229 0.000 2.453 170 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 170 V C 2.347 178.663 176.094 0.371 0.000 1.048 170 V CA 1.179 63.742 62.300 0.439 0.000 1.049 170 V CB -0.362 31.697 31.823 0.393 0.000 0.672 170 V HN 0.296 nan 8.190 nan 0.000 0.457 171 L N 0.060 121.388 121.223 0.175 0.000 2.056 171 L HA -0.173 4.166 4.340 -0.000 0.000 0.207 171 L C 2.430 179.427 176.870 0.211 0.000 1.078 171 L CA 1.937 56.870 54.840 0.155 0.000 0.749 171 L CB -0.673 41.400 42.059 0.023 0.000 0.901 171 L HN 0.285 nan 8.230 nan 0.000 0.433 172 Q N -0.533 119.352 119.800 0.143 0.000 2.061 172 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 172 Q C 2.073 178.125 176.000 0.087 0.000 0.984 172 Q CA 1.668 57.533 55.803 0.102 0.000 0.846 172 Q CB -0.607 28.175 28.738 0.074 0.000 0.902 172 Q HN 0.715 nan 8.270 nan 0.000 0.421 173 G N -0.117 108.756 108.800 0.122 0.000 2.414 173 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.215 173 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.215 173 G C 1.185 176.049 174.900 -0.061 0.000 1.188 173 G CA 0.877 45.946 45.100 -0.053 0.000 0.783 173 G HN 0.482 nan 8.290 nan 0.000 0.537 174 Y N 1.631 121.936 120.300 0.009 0.000 2.181 174 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 174 Y C 2.929 178.824 175.900 -0.008 0.000 1.179 174 Y CA 2.272 60.386 58.100 0.024 0.000 1.179 174 Y CB -0.123 38.402 38.460 0.109 0.000 0.973 174 Y HN 0.085 nan 8.280 nan 0.000 0.519 175 R N -0.220 120.263 120.500 -0.029 0.000 2.066 175 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 175 R C 2.192 178.398 176.300 -0.157 0.000 1.131 175 R CA 1.626 57.650 56.100 -0.127 0.000 0.955 175 R CB -0.299 30.022 30.300 0.035 0.000 0.851 175 R HN 0.333 nan 8.270 nan 0.000 0.432 176 E N 0.483 120.613 120.200 -0.116 0.000 2.047 176 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 176 E C 1.995 178.501 176.600 -0.156 0.000 0.987 176 E CA 1.378 57.708 56.400 -0.116 0.000 0.799 176 E CB 0.081 29.719 29.700 -0.103 0.000 0.752 176 E HN 0.197 nan 8.360 nan 0.000 0.449 177 M N -0.998 118.474 119.600 -0.212 0.000 2.132 177 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 177 M C 2.358 178.534 176.300 -0.207 0.000 1.065 177 M CA 1.498 56.663 55.300 -0.225 0.000 1.122 177 M CB -0.463 31.962 32.600 -0.292 0.000 1.365 177 M HN 0.234 nan 8.290 nan 0.000 0.411 178 G N -0.119 108.509 108.800 -0.287 0.000 2.442 178 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 178 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 178 G C 1.403 176.209 174.900 -0.157 0.000 1.141 178 G CA 0.877 45.809 45.100 -0.280 0.000 0.763 178 G HN 0.532 nan 8.290 nan 0.000 0.554 179 Q N -0.608 119.107 119.800 -0.141 0.000 2.119 179 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 179 Q C 2.370 178.343 176.000 -0.045 0.000 0.972 179 Q CA 1.257 57.014 55.803 -0.078 0.000 0.847 179 Q CB -0.189 28.508 28.738 -0.069 0.000 0.903 179 Q HN 0.585 nan 8.270 nan 0.000 0.433 180 M N -0.226 119.341 119.600 -0.055 0.000 2.193 180 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 180 M C 1.675 177.989 176.300 0.022 0.000 1.071 180 M CA 1.070 56.356 55.300 -0.023 0.000 1.140 180 M CB 0.121 32.694 32.600 -0.045 0.000 1.369 180 M HN 0.288 nan 8.290 nan 0.000 0.423 181 L N 0.444 121.675 121.223 0.014 0.000 2.017 181 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 181 L C 2.778 179.764 176.870 0.194 0.000 1.073 181 L CA 1.311 56.224 54.840 0.121 0.000 0.745 181 L CB -0.952 41.139 42.059 0.054 0.000 0.894 181 L HN 0.397 nan 8.230 nan 0.000 0.432 182 A N -0.535 122.332 122.820 0.079 0.000 2.019 182 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 182 A C 2.281 179.888 177.584 0.038 0.000 1.164 182 A CA 1.298 53.364 52.037 0.049 0.000 0.644 182 A CB -0.384 18.621 19.000 0.008 0.000 0.805 182 A HN 0.272 nan 8.150 nan 0.000 0.449 183 K N -0.403 120.024 120.400 0.044 0.000 2.218 183 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 183 K C 0.700 177.326 176.600 0.043 0.000 1.046 183 K CA 1.579 57.888 56.287 0.036 0.000 0.933 183 K CB -0.094 32.428 32.500 0.036 0.000 0.728 183 K HN 0.587 nan 8.250 nan 0.000 0.454 184 D N -1.021 119.429 120.400 0.083 0.000 2.685 184 D HA 0.029 4.669 4.640 -0.000 0.000 0.257 184 D C 1.545 177.769 176.300 -0.127 0.000 1.472 184 D CA 0.223 54.242 54.000 0.031 0.000 1.125 184 D CB 0.221 41.129 40.800 0.181 0.000 0.969 184 D HN -0.060 nan 8.370 nan 0.000 0.281 185 R N -0.611 119.670 120.500 -0.365 0.000 2.582 185 R HA 0.136 4.476 4.340 -0.000 0.000 0.285 185 R C -0.488 175.563 176.300 -0.415 0.000 0.940 185 R CA -0.143 55.664 56.100 -0.489 0.000 1.072 185 R CB 0.585 30.442 30.300 -0.738 0.000 1.527 185 R HN 0.035 nan 8.270 nan 0.000 0.538 186 F N 1.078 121.021 119.950 -0.012 0.000 2.394 186 F HA 0.357 4.883 4.527 -0.000 0.000 0.340 186 F C 0.518 176.308 175.800 -0.017 0.000 1.105 186 F CA -0.189 57.800 58.000 -0.018 0.000 1.124 186 F CB 1.685 40.675 39.000 -0.017 0.000 1.145 186 F HN -0.369 nan 8.300 nan 0.000 0.505 187 T N 4.625 119.277 114.554 0.163 0.000 2.770 187 T HA 0.319 4.669 4.350 -0.000 0.000 0.283 187 T C -0.308 174.453 174.700 0.101 0.000 0.988 187 T CA -0.568 61.591 62.100 0.099 0.000 0.957 187 T CB 0.747 69.660 68.868 0.074 0.000 0.930 187 T HN 0.428 nan 8.240 nan 0.000 0.443 188 L N 4.805 126.068 121.223 0.067 0.000 2.385 188 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 188 L C 1.254 178.229 176.870 0.175 0.000 1.106 188 L CA -0.011 54.877 54.840 0.079 0.000 0.856 188 L CB 0.527 42.573 42.059 -0.021 0.000 1.186 188 L HN 0.696 nan 8.230 nan 0.000 0.453 189 K N 2.687 123.179 120.400 0.155 0.000 2.063 189 K HA 0.102 4.421 4.320 -0.000 0.000 0.204 189 K C -0.113 176.592 176.600 0.174 0.000 1.039 189 K CA 0.754 57.133 56.287 0.155 0.000 0.957 189 K CB 0.366 32.933 32.500 0.113 0.000 0.764 189 K HN 0.624 nan 8.250 nan 0.000 0.447 190 E N -0.844 119.461 120.200 0.175 0.000 2.392 190 E HA 0.610 4.959 4.350 -0.000 0.000 0.269 190 E C -1.578 175.165 176.600 0.240 0.000 0.924 190 E CA -1.053 55.465 56.400 0.197 0.000 0.784 190 E CB 2.272 32.104 29.700 0.220 0.000 1.292 190 E HN 0.094 nan 8.360 nan 0.000 0.447 191 A N 0.868 123.857 122.820 0.281 0.000 2.442 191 A HA 0.694 5.014 4.320 -0.000 0.000 0.284 191 A C -1.289 176.499 177.584 0.341 0.000 1.058 191 A CA -0.461 51.790 52.037 0.357 0.000 0.738 191 A CB 1.339 20.629 19.000 0.484 0.000 1.242 191 A HN 0.585 nan 8.150 nan 0.000 0.421 192 A N 2.805 125.786 122.820 0.267 0.000 2.350 192 A HA 0.834 5.153 4.320 -0.000 0.000 0.324 192 A C -0.434 177.077 177.584 -0.122 0.000 1.118 192 A CA -0.445 51.660 52.037 0.115 0.000 0.783 192 A CB 1.213 20.238 19.000 0.043 0.000 1.236 192 A HN 1.193 nan 8.150 nan 0.000 0.457 193 M N 2.345 121.734 119.600 -0.352 0.000 2.294 193 M HA 0.407 4.887 4.480 -0.000 0.000 0.335 193 M C -0.127 175.976 176.300 -0.327 0.000 1.079 193 M CA -0.204 54.726 55.300 -0.616 0.000 0.982 193 M CB 1.459 33.501 32.600 -0.930 0.000 1.651 193 M HN 0.789 nan 8.290 nan 0.000 0.437 194 T N 2.659 117.049 114.554 -0.274 0.000 2.689 194 T HA 0.258 4.608 4.350 -0.000 0.000 0.308 194 T C 1.198 175.808 174.700 -0.150 0.000 1.021 194 T CA 0.157 62.151 62.100 -0.177 0.000 0.973 194 T CB 0.759 69.546 68.868 -0.135 0.000 1.113 194 T HN 0.810 nan 8.240 nan 0.000 0.522 195 A N 0.589 123.346 122.820 -0.106 0.000 1.898 195 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 195 A C 1.448 178.994 177.584 -0.064 0.000 1.181 195 A CA 0.873 52.864 52.037 -0.077 0.000 0.620 195 A CB -0.325 18.639 19.000 -0.060 0.000 0.819 195 A HN 0.611 nan 8.150 nan 0.000 0.442 196 R N -0.194 120.272 120.500 -0.058 0.000 2.919 196 R HA 0.175 4.515 4.340 -0.000 0.000 0.284 196 R C -0.366 175.884 176.300 -0.083 0.000 1.104 196 R CA 0.053 56.125 56.100 -0.047 0.000 1.207 196 R CB -0.228 30.055 30.300 -0.028 0.000 1.162 196 R HN 0.441 nan 8.270 nan 0.000 0.561 197 R N -0.119 120.338 120.500 -0.072 0.000 3.472 197 R HA 0.254 4.593 4.340 -0.000 0.000 0.322 197 R C -0.235 175.973 176.300 -0.154 0.000 1.330 197 R CA -0.188 55.830 56.100 -0.137 0.000 1.387 197 R CB 0.748 31.003 30.300 -0.074 0.000 1.446 197 R HN 0.297 nan 8.270 nan 0.000 0.628 198 S N 0.629 116.230 115.700 -0.165 0.000 2.508 198 S HA 0.374 4.844 4.470 -0.000 0.000 0.284 198 S C -0.993 173.502 174.600 -0.175 0.000 1.192 198 S CA -0.662 57.484 58.200 -0.090 0.000 1.070 198 S CB 0.534 63.695 63.200 -0.066 0.000 1.004 198 S HN 0.384 nan 8.310 nan 0.000 0.493 199 W N 2.850 124.123 121.300 -0.045 0.000 2.391 199 W HA 0.469 5.129 4.660 -0.000 0.000 0.311 199 W C 0.039 176.518 176.519 -0.066 0.000 1.087 199 W CA -0.561 56.761 57.345 -0.039 0.000 1.209 199 W CB 0.884 30.320 29.460 -0.039 0.000 1.273 199 W HN 0.488 nan 8.180 nan 0.000 0.482 200 Q N 4.338 124.237 119.800 0.166 0.000 2.341 200 Q HA 0.552 4.891 4.340 -0.000 0.000 0.268 200 Q C -1.016 175.054 176.000 0.116 0.000 1.013 200 Q CA -1.152 54.698 55.803 0.079 0.000 0.798 200 Q CB 1.639 30.387 28.738 0.017 0.000 1.253 200 Q HN 0.453 nan 8.270 nan 0.000 0.457 201 L N -0.940 120.317 121.223 0.058 0.000 2.386 201 L HA 0.718 5.057 4.340 -0.000 0.000 0.271 201 L C -0.496 176.381 176.870 0.012 0.000 0.993 201 L CA -0.574 54.304 54.840 0.064 0.000 0.819 201 L CB 1.979 44.071 42.059 0.054 0.000 1.294 201 L HN 0.222 nan 8.230 nan 0.000 0.414 202 T N 3.935 118.525 114.554 0.060 0.000 2.733 202 T HA 0.589 4.939 4.350 -0.000 0.000 0.294 202 T C 0.411 175.142 174.700 0.053 0.000 0.956 202 T CA -0.227 61.905 62.100 0.054 0.000 0.987 202 T CB 1.131 70.046 68.868 0.078 0.000 0.920 202 T HN 0.432 nan 8.240 nan 0.000 0.470 203 L N 2.830 124.072 121.223 0.031 0.000 2.928 203 L HA 0.415 4.755 4.340 -0.000 0.000 0.162 203 L C 1.457 178.384 176.870 0.095 0.000 1.540 203 L CA 0.187 55.061 54.840 0.057 0.000 1.836 203 L CB 0.149 42.234 42.059 0.043 0.000 2.626 203 L HN 0.817 nan 8.230 nan 0.000 0.549 204 N N -1.858 116.915 118.700 0.122 0.000 2.401 204 N HA 0.177 4.917 4.740 -0.000 0.000 0.264 204 N C -0.079 175.492 175.510 0.102 0.000 1.238 204 N CA -0.006 53.108 53.050 0.107 0.000 0.889 204 N CB 0.254 38.802 38.487 0.102 0.000 1.196 204 N HN 0.329 nan 8.380 nan 0.000 0.511 205 N N 0.789 119.556 118.700 0.112 0.000 1.958 205 N HA -0.018 4.721 4.740 -0.000 0.000 0.223 205 N C -1.667 173.913 175.510 0.117 0.000 1.395 205 N CA 0.055 53.174 53.050 0.115 0.000 0.737 205 N CB 0.573 39.145 38.487 0.142 0.000 1.155 205 N HN 0.386 nan 8.380 nan 0.000 0.529 206 D N 1.063 121.528 120.400 0.108 0.000 2.477 206 D HA 0.248 4.887 4.640 -0.000 0.000 0.239 206 D C 0.447 176.817 176.300 0.116 0.000 1.102 206 D CA -0.352 53.710 54.000 0.103 0.000 0.901 206 D CB 0.220 41.069 40.800 0.083 0.000 1.026 206 D HN 0.109 nan 8.370 nan 0.000 0.515 207 I N 1.683 122.335 120.570 0.136 0.000 2.741 207 I HA -0.095 4.075 4.170 -0.000 0.000 0.288 207 I C 0.977 177.152 176.117 0.096 0.000 1.192 207 I CA 0.321 61.713 61.300 0.153 0.000 1.426 207 I CB 0.349 38.456 38.000 0.178 0.000 1.367 207 I HN -0.084 nan 8.210 nan 0.000 0.563 208 K N 7.567 128.046 120.400 0.133 0.000 2.276 208 K HA 0.431 4.750 4.320 -0.000 0.000 0.283 208 K C -0.584 175.997 176.600 -0.032 0.000 1.044 208 K CA -0.344 56.001 56.287 0.097 0.000 0.944 208 K CB 1.346 33.988 32.500 0.236 0.000 1.012 208 K HN 0.548 nan 8.250 nan 0.000 0.472 209 L N 4.188 125.328 121.223 -0.138 0.000 2.353 209 L HA 0.258 4.597 4.340 -0.000 0.000 0.270 209 L C -0.699 176.038 176.870 -0.221 0.000 1.003 209 L CA -0.500 54.164 54.840 -0.293 0.000 0.862 209 L CB 0.881 42.626 42.059 -0.524 0.000 1.221 209 L HN 0.452 nan 8.230 nan 0.000 0.430 210 N N 4.751 123.302 118.700 -0.248 0.000 2.415 210 N HA 0.108 4.848 4.740 -0.000 0.000 0.246 210 N C 0.573 175.986 175.510 -0.163 0.000 1.078 210 N CA -0.313 52.631 53.050 -0.176 0.000 0.942 210 N CB 1.997 40.359 38.487 -0.207 0.000 1.140 210 N HN 0.523 nan 8.380 nan 0.000 0.501 211 L N 1.881 123.054 121.223 -0.084 0.000 2.375 211 L HA 0.206 4.546 4.340 -0.000 0.000 0.215 211 L C 1.382 178.240 176.870 -0.020 0.000 1.108 211 L CA 0.687 55.487 54.840 -0.066 0.000 0.830 211 L CB -0.962 41.062 42.059 -0.060 0.000 0.959 211 L HN 0.777 nan 8.230 nan 0.000 0.457 212 G N 0.074 108.875 108.800 0.001 0.000 2.855 212 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.352 212 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.352 212 G C -0.069 174.891 174.900 0.100 0.000 1.415 212 G CA -0.353 44.740 45.100 -0.010 0.000 0.871 212 G HN 0.251 nan 8.290 nan 0.000 0.543 213 R N 0.949 121.492 120.500 0.072 0.000 2.308 213 R HA 0.558 4.897 4.340 -0.000 0.000 0.305 213 R C 1.111 177.473 176.300 0.104 0.000 1.053 213 R CA 1.263 57.431 56.100 0.113 0.000 0.957 213 R CB 0.380 30.720 30.300 0.066 0.000 1.022 213 R HN 2.205 nan 8.270 nan 0.000 0.461 214 G N 3.127 112.005 108.800 0.130 0.000 2.174 214 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.070 214 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.070 214 G C -1.247 173.691 174.900 0.062 0.000 1.120 214 G CA -0.618 44.532 45.100 0.084 0.000 1.194 214 G HN 0.558 nan 8.290 nan 0.000 0.435 215 D N 2.347 122.766 120.400 0.032 0.000 2.517 215 D HA 0.359 4.999 4.640 -0.000 0.000 0.220 215 D C 1.663 177.948 176.300 -0.025 0.000 1.158 215 D CA 0.803 54.806 54.000 0.006 0.000 0.992 215 D CB 0.957 41.761 40.800 0.006 0.000 1.058 215 D HN 0.540 nan 8.370 nan 0.000 0.516 216 T N -1.557 112.961 114.554 -0.060 0.000 3.035 216 T HA -0.075 4.275 4.350 -0.000 0.000 0.259 216 T C 1.858 176.457 174.700 -0.168 0.000 1.078 216 T CA 0.017 62.034 62.100 -0.138 0.000 1.132 216 T CB 0.162 68.864 68.868 -0.276 0.000 0.900 216 T HN 0.021 nan 8.240 nan 0.000 0.480 217 M N 1.539 121.054 119.600 -0.142 0.000 2.086 217 M HA 0.130 4.610 4.480 -0.000 0.000 0.261 217 M C 2.331 178.587 176.300 -0.074 0.000 1.067 217 M CA 1.419 56.648 55.300 -0.118 0.000 1.116 217 M CB -1.105 31.437 32.600 -0.096 0.000 1.348 217 M HN 0.307 nan 8.290 nan 0.000 0.407 218 K N -0.161 120.209 120.400 -0.050 0.000 2.044 218 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 218 K C 2.220 178.807 176.600 -0.022 0.000 1.049 218 K CA 1.561 57.832 56.287 -0.027 0.000 0.927 218 K CB 0.010 32.501 32.500 -0.015 0.000 0.713 218 K HN 0.251 nan 8.250 nan 0.000 0.443 219 R N 0.181 120.661 120.500 -0.033 0.000 2.062 219 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 219 R C 2.387 178.678 176.300 -0.015 0.000 1.136 219 R CA 1.263 57.349 56.100 -0.023 0.000 0.948 219 R CB -0.449 29.826 30.300 -0.041 0.000 0.845 219 R HN 0.135 nan 8.270 nan 0.000 0.430 220 L N 0.867 122.051 121.223 -0.065 0.000 2.127 220 L HA -0.170 4.169 4.340 -0.000 0.000 0.211 220 L C 2.193 179.076 176.870 0.022 0.000 1.089 220 L CA 1.886 56.687 54.840 -0.065 0.000 0.757 220 L CB -0.473 41.496 42.059 -0.150 0.000 0.899 220 L HN 0.170 nan 8.230 nan 0.000 0.434 221 A N -0.750 122.071 122.820 0.003 0.000 1.902 221 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 221 A C 2.321 179.928 177.584 0.038 0.000 1.181 221 A CA 1.397 53.444 52.037 0.017 0.000 0.623 221 A CB -0.470 18.530 19.000 0.000 0.000 0.818 221 A HN 0.407 nan 8.150 nan 0.000 0.443 222 R N -1.513 119.014 120.500 0.045 0.000 2.092 222 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 222 R C 1.920 178.260 176.300 0.068 0.000 1.119 222 R CA 1.381 57.509 56.100 0.047 0.000 0.970 222 R CB -1.036 29.290 30.300 0.044 0.000 0.864 222 R HN 0.673 nan 8.270 nan 0.000 0.440 223 F N 1.210 121.129 119.950 -0.052 0.000 2.134 223 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 223 F C 2.161 177.929 175.800 -0.054 0.000 1.097 223 F CA 1.019 58.982 58.000 -0.061 0.000 1.264 223 F CB -0.234 38.684 39.000 -0.136 0.000 1.001 223 F HN -0.290 nan 8.300 nan 0.000 0.479 224 V N 0.967 120.871 119.914 -0.017 0.000 2.255 224 V HA -0.329 3.790 4.120 -0.000 0.000 0.247 224 V C 2.508 178.584 176.094 -0.030 0.000 1.051 224 V CA 2.445 64.712 62.300 -0.054 0.000 1.018 224 V CB -0.697 31.155 31.823 0.049 0.000 0.641 224 V HN 0.522 nan 8.190 nan 0.000 0.445 225 E N -0.665 119.527 120.200 -0.013 0.000 2.106 225 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 225 E C 2.136 178.721 176.600 -0.026 0.000 0.984 225 E CA 1.283 57.681 56.400 -0.003 0.000 0.806 225 E CB -0.009 29.693 29.700 0.003 0.000 0.750 225 E HN 0.426 nan 8.360 nan 0.000 0.458 226 L N 0.020 121.206 121.223 -0.061 0.000 2.127 226 L HA -0.051 4.289 4.340 -0.000 0.000 0.203 226 L C 2.239 179.040 176.870 -0.116 0.000 1.080 226 L CA 1.308 56.103 54.840 -0.075 0.000 0.768 226 L CB -1.041 40.983 42.059 -0.059 0.000 0.924 226 L HN 0.242 nan 8.230 nan 0.000 0.444 227 Y N 1.680 121.762 120.300 -0.363 0.000 2.040 227 Y HA -0.283 4.267 4.550 -0.001 0.000 0.275 227 Y C -0.487 175.329 175.900 -0.140 0.000 1.171 227 Y CA 2.323 60.194 58.100 -0.383 0.000 1.123 227 Y CB -1.683 36.321 38.460 -0.759 0.000 0.963 227 Y HN 0.176 nan 8.280 nan 0.000 0.493 228 P HA -0.319 nan 4.420 nan 0.000 0.222 228 P C 1.991 179.185 177.300 -0.177 0.000 1.159 228 P CA 2.421 65.509 63.100 -0.020 0.000 0.920 228 P CB -0.502 31.218 31.700 0.034 0.000 0.793 229 V N -1.004 118.817 119.914 -0.154 0.000 2.490 229 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 229 V C 2.498 178.471 176.094 -0.203 0.000 1.061 229 V CA 1.539 63.752 62.300 -0.145 0.000 1.064 229 V CB -1.061 30.703 31.823 -0.099 0.000 0.670 229 V HN -0.026 nan 8.190 nan 0.000 0.461 230 L N -0.704 120.343 121.223 -0.293 0.000 2.056 230 L HA -0.143 4.196 4.340 -0.000 0.000 0.207 230 L C 2.519 179.182 176.870 -0.346 0.000 1.078 230 L CA 1.754 56.411 54.840 -0.304 0.000 0.749 230 L CB -0.611 41.265 42.059 -0.306 0.000 0.901 230 L HN 0.277 nan 8.230 nan 0.000 0.433 231 Q N -0.078 119.415 119.800 -0.512 0.000 2.482 231 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 231 Q C 1.835 177.723 176.000 -0.186 0.000 0.961 231 Q CA 0.316 55.917 55.803 -0.338 0.000 0.945 231 Q CB 0.327 28.854 28.738 -0.352 0.000 1.012 231 Q HN 0.406 nan 8.270 nan 0.000 0.515 232 Q N 0.516 120.206 119.800 -0.183 0.000 2.049 232 Q HA -0.144 4.195 4.340 -0.000 0.000 0.198 232 Q C 0.008 175.937 176.000 -0.118 0.000 0.971 232 Q CA 1.362 57.092 55.803 -0.122 0.000 0.833 232 Q CB 0.326 28.998 28.738 -0.109 0.000 0.896 232 Q HN 0.199 nan 8.270 nan 0.000 0.434 233 Q N -0.102 119.608 119.800 -0.151 0.000 3.091 233 Q HA 0.463 4.802 4.340 -0.000 0.000 0.301 233 Q C -0.340 175.539 176.000 -0.203 0.000 1.337 233 Q CA 0.316 56.020 55.803 -0.166 0.000 1.083 233 Q CB 1.010 29.635 28.738 -0.188 0.000 1.477 233 Q HN 0.375 nan 8.270 nan 0.000 0.537 234 A N 0.533 123.266 122.820 -0.145 0.000 2.265 234 A HA 0.029 4.348 4.320 -0.000 0.000 0.226 234 A C 1.510 179.038 177.584 -0.093 0.000 1.937 234 A CA 0.337 52.302 52.037 -0.119 0.000 0.771 234 A CB 0.010 18.980 19.000 -0.049 0.000 1.421 234 A HN 0.363 nan 8.150 nan 0.000 0.570 235 Q N -0.141 119.633 119.800 -0.043 0.000 2.339 235 Q HA 0.082 4.422 4.340 -0.000 0.000 0.205 235 Q C 1.918 177.900 176.000 -0.030 0.000 0.925 235 Q CA 1.457 57.249 55.803 -0.018 0.000 0.898 235 Q CB -0.324 28.421 28.738 0.011 0.000 1.013 235 Q HN 0.828 nan 8.270 nan 0.000 0.504 236 T N -0.952 113.576 114.554 -0.043 0.000 2.645 236 T HA -0.029 4.321 4.350 -0.000 0.000 0.233 236 T C 0.469 175.128 174.700 -0.067 0.000 1.158 236 T CA 0.610 62.682 62.100 -0.045 0.000 1.610 236 T CB -0.862 67.980 68.868 -0.044 0.000 1.059 236 T HN 0.126 nan 8.240 nan 0.000 0.395 242 S N 3.744 119.647 115.700 0.338 0.000 2.540 242 S HA 0.255 4.724 4.470 -0.000 0.000 0.218 242 S C -0.114 174.689 174.600 0.338 0.000 0.977 242 S CA 0.061 58.429 58.200 0.280 0.000 0.918 242 S CB 0.338 63.658 63.200 0.199 0.000 0.806 242 S HN 0.620 nan 8.310 nan 0.000 0.496 243 Y N 0.027 120.429 120.300 0.170 0.000 2.337 243 Y HA 0.491 5.041 4.550 -0.001 0.000 0.318 243 Y C -2.063 173.928 175.900 0.152 0.000 1.258 243 Y CA -1.003 57.165 58.100 0.113 0.000 1.132 243 Y CB 1.188 39.681 38.460 0.055 0.000 1.307 243 Y HN -0.036 nan 8.280 nan 0.000 0.428 244 V N 5.957 125.716 119.914 -0.258 0.000 2.569 244 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 244 V C -1.327 174.535 176.094 -0.387 0.000 1.044 244 V CA -0.785 61.420 62.300 -0.159 0.000 0.874 244 V CB 1.913 33.848 31.823 0.186 0.000 1.002 244 V HN 0.721 nan 8.190 nan 0.000 0.424 245 D N 4.756 124.952 120.400 -0.340 0.000 2.438 245 D HA 0.373 5.013 4.640 -0.000 0.000 0.257 245 D C -0.162 176.051 176.300 -0.145 0.000 1.148 245 D CA -0.280 53.527 54.000 -0.321 0.000 0.902 245 D CB 1.575 42.165 40.800 -0.350 0.000 1.062 245 D HN 0.398 nan 8.370 nan 0.000 0.518 246 L N 3.470 124.621 121.223 -0.120 0.000 2.888 246 L HA 0.293 4.633 4.340 -0.000 0.000 0.237 246 L C 2.160 178.980 176.870 -0.084 0.000 1.288 246 L CA -0.091 54.716 54.840 -0.056 0.000 1.110 246 L CB -0.061 41.984 42.059 -0.024 0.000 1.441 246 L HN 0.181 nan 8.230 nan 0.000 0.474 247 R N -0.703 119.695 120.500 -0.171 0.000 2.173 247 R HA 0.045 4.384 4.340 -0.000 0.000 0.208 247 R C -0.066 176.078 176.300 -0.261 0.000 1.035 247 R CA 0.579 56.505 56.100 -0.290 0.000 1.004 247 R CB 0.341 30.326 30.300 -0.525 0.000 0.917 247 R HN 0.159 nan 8.270 nan 0.000 0.462 248 Y N 0.271 120.578 120.300 0.011 0.000 2.568 248 Y HA 0.240 4.789 4.550 -0.001 0.000 0.327 248 Y C -0.461 175.448 175.900 0.015 0.000 1.163 248 Y CA -1.996 56.112 58.100 0.015 0.000 1.219 248 Y CB 0.666 39.136 38.460 0.015 0.000 1.308 248 Y HN -0.029 nan 8.280 nan 0.000 0.503 249 D N 0.089 120.622 120.400 0.223 0.000 2.383 249 D HA 0.217 4.857 4.640 -0.000 0.000 0.252 249 D C -0.141 176.214 176.300 0.091 0.000 1.166 249 D CA 0.591 54.660 54.000 0.116 0.000 0.879 249 D CB 0.319 41.167 40.800 0.081 0.000 1.164 249 D HN 0.623 nan 8.370 nan 0.000 0.462 250 S N 1.236 116.978 115.700 0.070 0.000 3.559 250 S HA -0.106 4.364 4.470 -0.000 0.000 0.369 250 S C 0.360 174.998 174.600 0.063 0.000 0.987 250 S CA 0.218 58.451 58.200 0.055 0.000 1.187 250 S CB -2.242 60.982 63.200 0.040 0.000 0.914 250 S HN 0.830 nan 8.310 nan 0.000 0.480 251 G N -0.968 107.882 108.800 0.083 0.000 2.682 251 G HA2 0.970 4.930 3.960 -0.000 0.000 0.290 251 G HA3 0.970 4.930 3.960 -0.000 0.000 0.290 251 G C -1.035 173.918 174.900 0.088 0.000 1.425 251 G CA -0.200 44.955 45.100 0.092 0.000 0.807 251 G HN 1.715 nan 8.290 nan 0.000 0.482 252 A N -1.309 121.562 122.820 0.085 0.000 2.572 252 A HA 0.845 5.165 4.320 -0.000 0.000 0.303 252 A C -0.563 177.065 177.584 0.074 0.000 1.059 252 A CA 0.329 52.404 52.037 0.064 0.000 0.788 252 A CB 0.710 19.745 19.000 0.059 0.000 1.282 252 A HN 2.394 nan 8.150 nan 0.000 0.397 253 A N 1.115 123.970 122.820 0.059 0.000 2.340 253 A HA 0.953 5.273 4.320 -0.000 0.000 0.331 253 A C 0.060 177.693 177.584 0.081 0.000 1.140 253 A CA -0.068 52.021 52.037 0.087 0.000 0.801 253 A CB 1.275 20.346 19.000 0.118 0.000 1.234 253 A HN 2.394 nan 8.150 nan 0.000 0.469 254 V N -0.952 119.050 119.914 0.148 0.000 3.040 254 V HA 1.027 5.146 4.120 -0.000 0.000 0.312 254 V C -0.048 176.168 176.094 0.203 0.000 1.115 254 V CA 0.059 62.489 62.300 0.215 0.000 0.998 254 V CB 1.601 33.600 31.823 0.294 0.000 1.042 254 V HN 1.674 nan 8.190 nan 0.000 0.433 255 G N 1.592 110.561 108.800 0.280 0.000 2.619 255 G HA2 0.818 4.778 3.960 -0.000 0.000 0.296 255 G HA3 0.818 4.778 3.960 -0.000 0.000 0.296 255 G C -1.659 173.393 174.900 0.252 0.000 1.334 255 G CA -0.492 44.626 45.100 0.030 0.000 0.934 255 G HN 1.606 nan 8.290 nan 0.000 0.476 256 W N -0.732 120.631 121.300 0.105 0.000 3.047 256 W HA 0.891 5.551 4.660 -0.000 0.000 0.341 256 W C -0.339 176.215 176.519 0.058 0.000 1.225 256 W CA -1.222 56.174 57.345 0.086 0.000 1.150 256 W CB 1.512 31.011 29.460 0.066 0.000 1.470 256 W HN 0.975 nan 8.180 nan 0.000 0.578 257 A N 0.956 123.963 122.820 0.311 0.000 2.566 257 A HA 0.876 5.196 4.320 -0.000 0.000 0.292 257 A C -2.897 174.801 177.584 0.190 0.000 1.112 257 A CA -1.830 50.317 52.037 0.184 0.000 0.707 257 A CB 0.715 19.778 19.000 0.104 0.000 1.302 257 A HN 0.442 nan 8.150 nan 0.000 0.409 258 P HA 0.385 nan 4.420 nan 0.000 0.265 258 P C -0.738 176.614 177.300 0.087 0.000 1.193 258 P CA 0.357 63.518 63.100 0.101 0.000 0.765 258 P CB 0.378 32.123 31.700 0.074 0.000 0.823 259 L N 3.000 124.268 121.223 0.076 0.000 2.559 259 L HA 0.550 4.890 4.340 -0.000 0.000 0.276 259 L C -2.437 174.465 176.870 0.052 0.000 1.457 259 L CA 0.036 54.918 54.840 0.070 0.000 0.708 259 L CB 0.804 42.916 42.059 0.089 0.000 0.987 259 L HN 0.539 nan 8.230 nan 0.000 0.518 260 P HA 0.000 nan 4.420 nan 0.000 0.216 260 P CA 0.000 nan 63.100 nan 0.000 0.800 260 P CB 0.000 nan 31.700 nan 0.000 0.726