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 1tjs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.418 176.300 0.197 0.000 1.140 1 M CA 0.000 55.398 55.300 0.163 0.000 0.988 1 M CB 0.000 32.694 32.600 0.158 0.000 1.302 2 K N 1.097 121.587 120.400 0.150 0.000 2.032 2 K HA -0.263 4.053 4.320 -0.006 0.000 0.218 2 K C 1.323 177.987 176.600 0.108 0.000 1.054 2 K CA 3.275 59.628 56.287 0.110 0.000 0.941 2 K CB -0.065 32.483 32.500 0.080 0.000 0.720 2 K HN 0.813 nan 8.250 nan 0.000 0.449 3 Q N -0.694 119.184 119.800 0.130 0.000 2.084 3 Q HA -0.187 4.149 4.340 -0.006 0.000 0.202 3 Q C 1.914 178.002 176.000 0.145 0.000 0.978 3 Q CA 1.932 57.787 55.803 0.087 0.000 0.844 3 Q CB -0.538 28.166 28.738 -0.056 0.000 0.898 3 Q HN 0.482 nan 8.270 nan 0.000 0.426 4 Y N 0.391 120.747 120.300 0.095 0.000 2.145 4 Y HA -0.191 4.354 4.550 -0.008 0.000 0.286 4 Y C 1.559 177.450 175.900 -0.014 0.000 1.145 4 Y CA 1.060 59.174 58.100 0.023 0.000 1.148 4 Y CB -0.154 38.309 38.460 0.005 0.000 0.981 4 Y HN 0.070 nan 8.280 nan 0.000 0.507 5 L N 0.751 121.969 121.223 -0.007 0.000 2.131 5 L HA -0.170 4.167 4.340 -0.006 0.000 0.210 5 L C 2.222 179.029 176.870 -0.106 0.000 1.092 5 L CA 1.653 56.437 54.840 -0.093 0.000 0.759 5 L CB -0.997 41.074 42.059 0.020 0.000 0.903 5 L HN 0.317 nan 8.230 nan 0.000 0.435 6 E N -0.887 119.283 120.200 -0.050 0.000 2.106 6 E HA -0.203 4.143 4.350 -0.006 0.000 0.192 6 E C 2.304 178.861 176.600 -0.071 0.000 0.984 6 E CA 0.670 57.053 56.400 -0.029 0.000 0.806 6 E CB -0.122 29.590 29.700 0.020 0.000 0.750 6 E HN 0.400 nan 8.360 nan 0.000 0.458 7 L N 0.546 121.684 121.223 -0.143 0.000 1.994 7 L HA -0.200 4.136 4.340 -0.006 0.000 0.208 7 L C 2.460 179.166 176.870 -0.272 0.000 1.071 7 L CA 1.151 55.825 54.840 -0.277 0.000 0.745 7 L CB -0.131 41.700 42.059 -0.381 0.000 0.892 7 L HN 0.270 nan 8.230 nan 0.000 0.431 8 M N -0.954 118.448 119.600 -0.331 0.000 2.082 8 M HA -0.306 4.170 4.480 -0.006 0.000 0.258 8 M C 2.263 178.471 176.300 -0.154 0.000 1.069 8 M CA 1.959 57.101 55.300 -0.265 0.000 1.102 8 M CB -0.518 31.898 32.600 -0.308 0.000 1.336 8 M HN 0.275 nan 8.290 nan 0.000 0.404 9 Q N 0.813 120.541 119.800 -0.119 0.000 2.124 9 Q HA -0.171 4.165 4.340 -0.006 0.000 0.202 9 Q C 1.808 177.780 176.000 -0.046 0.000 0.977 9 Q CA 1.816 57.582 55.803 -0.062 0.000 0.850 9 Q CB -0.215 28.502 28.738 -0.035 0.000 0.901 9 Q HN 0.381 nan 8.270 nan 0.000 0.429 10 K N -0.994 119.372 120.400 -0.057 0.000 2.057 10 K HA -0.095 4.221 4.320 -0.006 0.000 0.206 10 K C 1.806 178.385 176.600 -0.034 0.000 1.050 10 K CA 1.412 57.680 56.287 -0.032 0.000 0.935 10 K CB -0.026 32.461 32.500 -0.022 0.000 0.715 10 K HN 0.153 nan 8.250 nan 0.000 0.439 11 V N 1.891 121.766 119.914 -0.066 0.000 2.407 11 V HA -0.259 3.857 4.120 -0.006 0.000 0.248 11 V C 2.326 178.405 176.094 -0.026 0.000 1.055 11 V CA 1.533 63.806 62.300 -0.045 0.000 1.049 11 V CB -0.391 31.394 31.823 -0.062 0.000 0.662 11 V HN 0.322 nan 8.190 nan 0.000 0.455 12 L N -0.272 120.929 121.223 -0.036 0.000 2.005 12 L HA -0.169 4.167 4.340 -0.006 0.000 0.207 12 L C 2.415 179.289 176.870 0.006 0.000 1.072 12 L CA 1.718 56.548 54.840 -0.016 0.000 0.744 12 L CB -0.721 41.325 42.059 -0.022 0.000 0.895 12 L HN 0.314 nan 8.230 nan 0.000 0.433 13 D N -0.021 120.382 120.400 0.005 0.000 2.144 13 D HA -0.166 4.471 4.640 -0.006 0.000 0.199 13 D C 1.401 177.709 176.300 0.015 0.000 0.984 13 D CA 1.367 55.375 54.000 0.014 0.000 0.834 13 D CB 0.086 40.894 40.800 0.012 0.000 0.955 13 D HN 0.603 nan 8.370 nan 0.000 0.465 14 E N -0.712 119.496 120.200 0.013 0.000 2.759 14 E HA 0.299 4.645 4.350 -0.006 0.000 0.220 14 E C 0.703 177.316 176.600 0.022 0.000 0.974 14 E CA -0.375 56.036 56.400 0.019 0.000 1.148 14 E CB 0.421 30.136 29.700 0.025 0.000 1.059 14 E HN -0.029 nan 8.360 nan 0.000 0.493 15 G N 0.993 109.803 108.800 0.016 0.000 2.432 15 G HA2 0.318 4.274 3.960 -0.006 0.000 0.257 15 G HA3 0.318 4.274 3.960 -0.006 0.000 0.257 15 G C -0.202 174.707 174.900 0.015 0.000 1.238 15 G CA -0.076 45.036 45.100 0.020 0.000 0.838 15 G HN -0.002 nan 8.290 nan 0.000 0.547 16 T N 1.656 116.219 114.554 0.015 0.000 2.922 16 T HA 0.250 4.596 4.350 -0.006 0.000 0.285 16 T C 0.385 175.080 174.700 -0.008 0.000 1.005 16 T CA -0.266 61.837 62.100 0.005 0.000 1.061 16 T CB 1.269 70.140 68.868 0.005 0.000 1.007 16 T HN 0.497 nan 8.240 nan 0.000 0.502 17 Q N 2.102 121.895 119.800 -0.012 0.000 2.281 17 Q HA 0.218 4.554 4.340 -0.006 0.000 0.267 17 Q C -0.237 175.743 176.000 -0.033 0.000 1.053 17 Q CA 0.534 56.324 55.803 -0.022 0.000 0.905 17 Q CB 0.493 29.222 28.738 -0.014 0.000 1.195 17 Q HN 0.335 nan 8.270 nan 0.000 0.398 18 K N 3.088 123.455 120.400 -0.055 0.000 2.565 18 K HA 0.286 4.603 4.320 -0.006 0.000 0.249 18 K C -1.236 175.308 176.600 -0.094 0.000 0.958 18 K CA -0.700 55.545 56.287 -0.069 0.000 0.806 18 K CB 1.129 33.583 32.500 -0.075 0.000 1.194 18 K HN 0.456 nan 8.250 nan 0.000 0.434 19 N N 2.094 120.755 118.700 -0.065 0.000 2.513 19 N HA 0.075 4.812 4.740 -0.006 0.000 0.274 19 N C -0.606 174.869 175.510 -0.060 0.000 1.189 19 N CA -0.134 52.885 53.050 -0.051 0.000 0.975 19 N CB 0.824 39.299 38.487 -0.019 0.000 1.157 19 N HN 0.604 nan 8.380 nan 0.000 0.465 20 D N -0.148 120.233 120.400 -0.031 0.000 2.539 20 D HA 0.226 4.862 4.640 -0.006 0.000 0.276 20 D C -0.451 175.870 176.300 0.036 0.000 1.206 20 D CA -0.590 53.406 54.000 -0.007 0.000 1.081 20 D CB 0.389 41.212 40.800 0.038 0.000 1.142 20 D HN 0.106 nan 8.370 nan 0.000 0.595 21 R N -0.099 120.438 120.500 0.060 0.000 2.723 21 R HA 0.132 4.468 4.340 -0.006 0.000 0.358 21 R C -0.153 176.180 176.300 0.056 0.000 0.966 21 R CA 0.716 56.853 56.100 0.062 0.000 1.022 21 R CB -1.522 28.828 30.300 0.083 0.000 0.945 21 R HN 0.476 nan 8.270 nan 0.000 0.420 22 T N 0.808 115.386 114.554 0.040 0.000 3.433 22 T HA -0.195 4.151 4.350 -0.006 0.000 0.412 22 T C 0.545 175.265 174.700 0.034 0.000 0.768 22 T CA 0.982 63.102 62.100 0.032 0.000 2.077 22 T CB -1.201 67.685 68.868 0.031 0.000 1.700 22 T HN 0.917 nan 8.240 nan 0.000 0.666 23 G N -0.106 108.716 108.800 0.038 0.000 2.565 23 G HA2 0.506 4.462 3.960 -0.006 0.000 0.142 23 G HA3 0.506 4.462 3.960 -0.006 0.000 0.142 23 G C -0.454 174.477 174.900 0.051 0.000 1.181 23 G CA -0.129 44.996 45.100 0.042 0.000 1.066 23 G HN 0.466 nan 8.290 nan 0.000 0.530 24 T N 1.187 115.789 114.554 0.080 0.000 2.923 24 T HA 0.422 4.769 4.350 -0.006 0.000 0.304 24 T C 1.001 175.759 174.700 0.096 0.000 1.044 24 T CA 0.723 62.890 62.100 0.112 0.000 1.141 24 T CB 0.639 69.623 68.868 0.193 0.000 1.023 24 T HN 1.042 nan 8.240 nan 0.000 0.533 25 G N 1.659 110.485 108.800 0.044 0.000 2.572 25 G HA2 0.556 4.513 3.960 -0.006 0.000 0.261 25 G HA3 0.556 4.513 3.960 -0.006 0.000 0.261 25 G C 0.084 174.943 174.900 -0.068 0.000 1.197 25 G CA -0.394 44.697 45.100 -0.015 0.000 0.870 25 G HN 0.980 nan 8.290 nan 0.000 0.548 26 T N -2.156 112.315 114.554 -0.138 0.000 2.816 26 T HA 0.613 4.959 4.350 -0.006 0.000 0.299 26 T C -0.797 173.838 174.700 -0.108 0.000 1.230 26 T CA -0.908 61.065 62.100 -0.211 0.000 1.007 26 T CB 1.408 69.997 68.868 -0.465 0.000 1.289 26 T HN 0.348 nan 8.240 nan 0.000 0.508 27 L N 2.106 123.288 121.223 -0.068 0.000 2.287 27 L HA 0.648 4.985 4.340 -0.006 0.000 0.287 27 L C -0.313 176.564 176.870 0.013 0.000 1.022 27 L CA -0.673 54.154 54.840 -0.022 0.000 0.814 27 L CB 1.773 43.825 42.059 -0.012 0.000 1.217 27 L HN 0.799 nan 8.230 nan 0.000 0.420 28 S N 4.402 120.116 115.700 0.024 0.000 2.526 28 S HA 0.743 5.209 4.470 -0.006 0.000 0.293 28 S C -0.497 174.154 174.600 0.084 0.000 1.092 28 S CA -0.631 57.613 58.200 0.074 0.000 0.980 28 S CB 2.279 65.516 63.200 0.062 0.000 1.048 28 S HN 0.527 nan 8.310 nan 0.000 0.483 29 I N -0.739 119.901 120.570 0.118 0.000 2.785 29 I HA 0.802 4.968 4.170 -0.006 0.000 0.302 29 I C -1.463 174.790 176.117 0.227 0.000 1.069 29 I CA -1.065 60.315 61.300 0.134 0.000 1.045 29 I CB 1.675 39.727 38.000 0.086 0.000 1.236 29 I HN 0.529 nan 8.210 nan 0.000 0.429 30 F N 3.459 123.437 119.950 0.047 0.000 2.493 30 F HA 0.778 5.301 4.527 -0.006 0.000 0.329 30 F C 0.335 176.159 175.800 0.039 0.000 1.126 30 F CA -0.256 57.770 58.000 0.042 0.000 0.937 30 F CB 1.528 40.545 39.000 0.029 0.000 1.146 30 F HN 0.975 nan 8.300 nan 0.000 0.442 31 G N 5.302 113.735 108.800 -0.612 0.000 3.421 31 G HA2 -0.000 3.956 3.960 -0.006 0.000 0.656 31 G HA3 -0.000 3.956 3.960 -0.006 0.000 0.656 31 G C -1.511 173.300 174.900 -0.148 0.000 1.007 31 G CA -0.215 44.577 45.100 -0.513 0.000 0.811 31 G HN 1.214 nan 8.290 nan 0.000 0.433 32 H N 1.782 120.700 119.070 -0.253 0.000 3.046 32 H HA 0.681 5.233 4.556 -0.007 0.000 0.363 32 H C -1.129 174.123 175.328 -0.126 0.000 1.203 32 H CA -0.498 55.492 56.048 -0.097 0.000 1.169 32 H CB 2.430 32.236 29.762 0.074 0.000 1.851 32 H HN 0.709 nan 8.280 nan 0.000 0.546 33 Q N 4.331 123.838 119.800 -0.489 0.000 2.305 33 Q HA 0.491 4.827 4.340 -0.006 0.000 0.271 33 Q C -1.462 174.399 176.000 -0.232 0.000 1.046 33 Q CA -0.731 54.914 55.803 -0.264 0.000 0.798 33 Q CB 2.179 30.751 28.738 -0.276 0.000 1.286 33 Q HN 0.607 nan 8.270 nan 0.000 0.435 34 M N 2.259 121.848 119.600 -0.018 0.000 2.591 34 M HA 0.589 5.065 4.480 -0.006 0.000 0.306 34 M C -0.898 175.204 176.300 -0.331 0.000 1.190 34 M CA -0.798 54.409 55.300 -0.155 0.000 0.889 34 M CB 2.794 35.358 32.600 -0.060 0.000 1.728 34 M HN 0.463 nan 8.290 nan 0.000 0.458 35 R N 1.472 121.657 120.500 -0.525 0.000 2.575 35 R HA 0.668 5.004 4.340 -0.006 0.000 0.293 35 R C -2.185 173.763 176.300 -0.586 0.000 0.983 35 R CA -0.341 55.503 56.100 -0.427 0.000 0.887 35 R CB 1.382 31.543 30.300 -0.232 0.000 1.184 35 R HN 0.579 nan 8.270 nan 0.000 0.445 36 F N 2.415 122.384 119.950 0.031 0.000 2.477 36 F HA 0.328 4.850 4.527 -0.008 0.000 0.335 36 F C 0.328 176.173 175.800 0.074 0.000 1.130 36 F CA -0.754 57.286 58.000 0.067 0.000 0.948 36 F CB 1.814 40.882 39.000 0.114 0.000 1.154 36 F HN 0.460 nan 8.300 nan 0.000 0.439 37 N N 4.274 123.092 118.700 0.197 0.000 2.415 37 N HA 0.219 4.956 4.740 -0.006 0.000 0.246 37 N C 0.803 176.411 175.510 0.163 0.000 1.078 37 N CA -0.276 52.860 53.050 0.144 0.000 0.942 37 N CB 0.681 39.225 38.487 0.094 0.000 1.140 37 N HN 0.748 nan 8.380 nan 0.000 0.501 38 L N 2.529 123.844 121.223 0.153 0.000 2.450 38 L HA -0.135 4.201 4.340 -0.006 0.000 0.224 38 L C 2.151 179.110 176.870 0.149 0.000 1.149 38 L CA 0.675 55.600 54.840 0.141 0.000 0.816 38 L CB -0.223 41.867 42.059 0.051 0.000 0.932 38 L HN 0.674 nan 8.230 nan 0.000 0.449 39 Q N -0.183 119.686 119.800 0.116 0.000 2.378 39 Q HA -0.121 4.215 4.340 -0.006 0.000 0.205 39 Q C 1.206 177.271 176.000 0.108 0.000 0.954 39 Q CA 0.850 56.717 55.803 0.107 0.000 0.901 39 Q CB 0.234 29.020 28.738 0.081 0.000 0.981 39 Q HN 0.319 nan 8.270 nan 0.000 0.483 40 D N -0.484 119.983 120.400 0.113 0.000 2.349 40 D HA 0.215 4.851 4.640 -0.006 0.000 0.224 40 D C 0.155 176.523 176.300 0.114 0.000 1.029 40 D CA 0.982 55.044 54.000 0.104 0.000 0.879 40 D CB 0.452 41.313 40.800 0.102 0.000 0.906 40 D HN 0.285 nan 8.370 nan 0.000 0.528 41 G N 0.307 109.190 108.800 0.138 0.000 2.406 41 G HA2 -0.111 3.845 3.960 -0.006 0.000 0.680 41 G HA3 -0.111 3.845 3.960 -0.006 0.000 0.680 41 G C -1.130 173.874 174.900 0.173 0.000 1.338 41 G CA -1.170 44.020 45.100 0.149 0.000 0.941 41 G HN 0.041 nan 8.290 nan 0.000 0.633 42 F N 3.475 123.426 119.950 0.003 0.000 2.506 42 F HA 0.493 5.015 4.527 -0.008 0.000 0.371 42 F C -1.020 174.716 175.800 -0.106 0.000 1.078 42 F CA -1.604 56.361 58.000 -0.059 0.000 1.195 42 F CB 1.142 40.044 39.000 -0.163 0.000 1.099 42 F HN 0.227 nan 8.300 nan 0.000 0.548 43 P HA 0.034 nan 4.420 nan 0.000 0.241 43 P C -0.933 176.006 177.300 -0.601 0.000 1.760 43 P CA 0.038 62.798 63.100 -0.567 0.000 1.081 43 P CB 0.175 31.388 31.700 -0.812 0.000 1.975 44 L N 3.889 124.928 121.223 -0.306 0.000 2.305 44 L HA 0.302 4.638 4.340 -0.006 0.000 0.284 44 L C -0.167 176.620 176.870 -0.140 0.000 1.013 44 L CA -0.973 53.716 54.840 -0.252 0.000 0.819 44 L CB 1.820 43.739 42.059 -0.234 0.000 1.227 44 L HN -0.076 nan 8.230 nan 0.000 0.417 45 V N 5.439 125.229 119.914 -0.208 0.000 2.584 45 V HA 0.026 4.142 4.120 -0.006 0.000 0.303 45 V C 1.350 177.489 176.094 0.075 0.000 1.035 45 V CA 1.349 63.559 62.300 -0.150 0.000 1.172 45 V CB 0.757 32.344 31.823 -0.393 0.000 0.896 45 V HN 1.084 nan 8.190 nan 0.000 0.486 46 T N 1.164 115.790 114.554 0.121 0.000 3.037 46 T HA -0.050 4.297 4.350 -0.006 0.000 0.252 46 T C 1.332 176.136 174.700 0.174 0.000 1.073 46 T CA 0.661 62.854 62.100 0.155 0.000 1.091 46 T CB -0.334 68.618 68.868 0.140 0.000 0.935 46 T HN 0.900 nan 8.240 nan 0.000 0.488 47 T N -0.154 114.482 114.554 0.138 0.000 3.284 47 T HA 0.208 4.554 4.350 -0.006 0.000 0.252 47 T C 0.296 175.007 174.700 0.019 0.000 1.144 47 T CA -0.168 61.970 62.100 0.064 0.000 1.021 47 T CB -0.585 68.268 68.868 -0.024 0.000 0.984 47 T HN 0.666 nan 8.240 nan 0.000 0.545 48 K N 1.087 121.509 120.400 0.037 0.000 2.578 48 K HA 0.196 4.512 4.320 -0.006 0.000 0.263 48 K C -0.799 175.791 176.600 -0.016 0.000 0.973 48 K CA -0.794 55.491 56.287 -0.003 0.000 0.909 48 K CB 1.377 33.831 32.500 -0.076 0.000 1.326 48 K HN 0.279 nan 8.250 nan 0.000 0.440 49 R N 3.415 123.896 120.500 -0.032 0.000 2.484 49 R HA 0.222 4.558 4.340 -0.006 0.000 0.293 49 R C -1.118 175.110 176.300 -0.121 0.000 1.023 49 R CA 0.009 56.068 56.100 -0.069 0.000 1.037 49 R CB 0.179 30.397 30.300 -0.137 0.000 0.951 49 R HN 0.538 nan 8.270 nan 0.000 0.418 50 C N 3.875 123.134 119.300 -0.068 0.000 2.456 50 C HA 0.453 4.909 4.460 -0.006 0.000 0.325 50 C C -0.613 174.221 174.990 -0.260 0.000 1.217 50 C CA -0.796 58.132 59.018 -0.150 0.000 1.687 50 C CB 1.224 28.902 27.740 -0.103 0.000 2.270 50 C HN 0.802 nan 8.230 nan 0.000 0.499 51 H N 2.466 121.565 119.070 0.049 0.000 2.556 51 H HA 0.211 4.763 4.556 -0.006 0.000 0.310 51 H C 0.489 175.795 175.328 -0.036 0.000 1.057 51 H CA -0.283 55.786 56.048 0.035 0.000 1.264 51 H CB 1.494 31.298 29.762 0.070 0.000 1.404 51 H HN 0.563 nan 8.280 nan 0.000 0.462 52 L N 4.597 125.823 121.223 0.004 0.000 2.313 52 L HA -0.082 4.254 4.340 -0.006 0.000 0.214 52 L C 2.641 179.490 176.870 -0.034 0.000 1.119 52 L CA 1.078 55.842 54.840 -0.127 0.000 0.809 52 L CB -0.283 41.641 42.059 -0.225 0.000 0.933 52 L HN 0.570 nan 8.230 nan 0.000 0.449 53 R N -1.829 118.756 120.500 0.141 0.000 2.105 53 R HA -0.129 4.207 4.340 -0.006 0.000 0.239 53 R C 1.976 178.438 176.300 0.271 0.000 1.135 53 R CA 1.817 58.110 56.100 0.322 0.000 0.967 53 R CB -0.984 29.524 30.300 0.346 0.000 0.861 53 R HN 0.212 nan 8.270 nan 0.000 0.442 54 S N 0.646 116.468 115.700 0.204 0.000 2.406 54 S HA 0.093 4.559 4.470 -0.006 0.000 0.228 54 S C 1.863 176.595 174.600 0.220 0.000 1.020 54 S CA 0.877 59.230 58.200 0.255 0.000 0.965 54 S CB -0.115 63.277 63.200 0.320 0.000 0.798 54 S HN 0.257 nan 8.310 nan 0.000 0.488 55 I N 1.360 121.891 120.570 -0.066 0.000 2.142 55 I HA -0.191 3.976 4.170 -0.006 0.000 0.240 55 I C 1.981 177.997 176.117 -0.168 0.000 1.078 55 I CA 1.246 62.331 61.300 -0.358 0.000 1.343 55 I CB -0.423 37.152 38.000 -0.709 0.000 1.046 55 I HN 0.246 nan 8.210 nan 0.000 0.405 56 I N -0.021 120.446 120.570 -0.171 0.000 2.163 56 I HA -0.347 3.820 4.170 -0.006 0.000 0.243 56 I C 2.665 178.799 176.117 0.028 0.000 1.085 56 I CA 1.440 62.617 61.300 -0.205 0.000 1.347 56 I CB -0.800 37.031 38.000 -0.282 0.000 1.044 56 I HN 0.316 nan 8.210 nan 0.000 0.408 57 H N 0.379 119.589 119.070 0.232 0.000 2.387 57 H HA -0.186 4.366 4.556 -0.006 0.000 0.299 57 H C 2.142 177.641 175.328 0.286 0.000 1.099 57 H CA 1.665 57.887 56.048 0.290 0.000 1.315 57 H CB -0.184 29.650 29.762 0.120 0.000 1.380 57 H HN 0.478 nan 8.280 nan 0.000 0.513 58 E N 0.294 120.651 120.200 0.262 0.000 2.072 58 E HA -0.126 4.220 4.350 -0.006 0.000 0.190 58 E C 2.236 178.746 176.600 -0.150 0.000 0.982 58 E CA 0.417 56.894 56.400 0.128 0.000 0.803 58 E CB 0.021 29.818 29.700 0.161 0.000 0.755 58 E HN 0.161 nan 8.360 nan 0.000 0.453 59 L N 0.860 122.017 121.223 -0.111 0.000 1.994 59 L HA -0.177 4.159 4.340 -0.006 0.000 0.208 59 L C 2.184 179.118 176.870 0.107 0.000 1.071 59 L CA 1.389 56.195 54.840 -0.057 0.000 0.745 59 L CB -0.588 41.423 42.059 -0.079 0.000 0.892 59 L HN 0.218 nan 8.230 nan 0.000 0.431 60 L N -1.402 119.911 121.223 0.150 0.000 2.261 60 L HA -0.218 4.118 4.340 -0.006 0.000 0.216 60 L C 2.125 179.081 176.870 0.142 0.000 1.114 60 L CA 1.508 56.468 54.840 0.201 0.000 0.777 60 L CB -1.559 40.666 42.059 0.278 0.000 0.910 60 L HN 0.640 nan 8.230 nan 0.000 0.440 61 W N -1.150 120.107 121.300 -0.072 0.000 2.476 61 W HA -0.128 4.529 4.660 -0.006 0.000 0.281 61 W C 2.191 178.718 176.519 0.014 0.000 1.230 61 W CA 0.584 57.845 57.345 -0.140 0.000 1.287 61 W CB -0.240 29.209 29.460 -0.019 0.000 1.108 61 W HN 0.019 nan 8.180 nan 0.000 0.567 62 F N 0.717 120.595 119.950 -0.120 0.000 2.146 62 F HA -0.118 4.405 4.527 -0.006 0.000 0.298 62 F C 2.226 177.951 175.800 -0.125 0.000 1.096 62 F CA 1.214 58.971 58.000 -0.405 0.000 1.275 62 F CB -1.394 37.285 39.000 -0.535 0.000 1.008 62 F HN -0.170 nan 8.300 nan 0.000 0.480 63 L N -0.513 120.913 121.223 0.339 0.000 2.191 63 L HA -0.186 4.151 4.340 -0.006 0.000 0.212 63 L C 1.924 178.985 176.870 0.318 0.000 1.103 63 L CA 0.811 55.916 54.840 0.442 0.000 0.769 63 L CB -0.502 41.825 42.059 0.447 0.000 0.908 63 L HN 0.101 nan 8.230 nan 0.000 0.438 64 Q N -0.197 119.676 119.800 0.120 0.000 2.403 64 Q HA 0.131 4.467 4.340 -0.006 0.000 0.203 64 Q C 1.604 177.562 176.000 -0.071 0.000 0.932 64 Q CA 0.731 56.541 55.803 0.010 0.000 0.945 64 Q CB 0.147 28.858 28.738 -0.045 0.000 1.045 64 Q HN 0.483 nan 8.270 nan 0.000 0.511 65 G N 1.316 110.068 108.800 -0.080 0.000 2.155 65 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.257 65 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.257 65 G C -0.321 174.440 174.900 -0.232 0.000 0.983 65 G CA 0.353 45.375 45.100 -0.130 0.000 0.676 65 G HN 0.366 nan 8.290 nan 0.000 0.528 66 D N -0.654 119.543 120.400 -0.338 0.000 2.389 66 D HA 0.566 5.202 4.640 -0.006 0.000 0.247 66 D C 1.160 177.090 176.300 -0.617 0.000 1.128 66 D CA 0.901 54.690 54.000 -0.351 0.000 0.884 66 D CB 0.945 41.617 40.800 -0.213 0.000 1.194 66 D HN -0.013 nan 8.370 nan 0.000 0.441 67 T N 1.547 115.952 114.554 -0.247 0.000 3.111 67 T HA 0.130 4.477 4.350 -0.006 0.000 0.284 67 T C -0.141 174.623 174.700 0.107 0.000 0.983 67 T CA -0.320 61.654 62.100 -0.210 0.000 0.900 67 T CB -0.188 68.560 68.868 -0.201 0.000 1.132 67 T HN 0.334 nan 8.240 nan 0.000 0.531 68 N N 0.508 119.366 118.700 0.263 0.000 2.361 68 N HA 0.337 5.073 4.740 -0.006 0.000 0.302 68 N C 1.030 176.728 175.510 0.314 0.000 1.074 68 N CA -0.598 52.600 53.050 0.246 0.000 0.850 68 N CB 0.757 39.334 38.487 0.149 0.000 1.228 68 N HN -0.175 nan 8.380 nan 0.000 0.491 69 I N 2.156 122.767 120.570 0.067 0.000 2.756 69 I HA -0.120 4.046 4.170 -0.006 0.000 0.262 69 I C 2.107 178.049 176.117 -0.292 0.000 1.225 69 I CA 0.690 61.845 61.300 -0.241 0.000 1.472 69 I CB -1.986 35.797 38.000 -0.361 0.000 1.094 69 I HN 0.699 nan 8.210 nan 0.000 0.454 70 A N 1.053 123.845 122.820 -0.046 0.000 1.896 70 A HA -0.335 3.981 4.320 -0.006 0.000 0.220 70 A C 2.377 179.978 177.584 0.028 0.000 1.206 70 A CA 2.262 54.321 52.037 0.036 0.000 0.647 70 A CB -1.383 17.676 19.000 0.099 0.000 0.828 70 A HN 0.496 nan 8.150 nan 0.000 0.455 71 Y N 0.502 120.781 120.300 -0.036 0.000 2.165 71 Y HA -0.165 4.381 4.550 -0.007 0.000 0.286 71 Y C 1.927 177.721 175.900 -0.176 0.000 1.155 71 Y CA 1.954 60.029 58.100 -0.042 0.000 1.164 71 Y CB -0.296 38.221 38.460 0.095 0.000 0.978 71 Y HN 0.232 nan 8.280 nan 0.000 0.513 72 L N -0.992 119.961 121.223 -0.449 0.000 2.093 72 L HA -0.212 4.124 4.340 -0.006 0.000 0.208 72 L C 2.386 179.044 176.870 -0.355 0.000 1.085 72 L CA 1.122 55.634 54.840 -0.548 0.000 0.755 72 L CB -0.754 40.967 42.059 -0.564 0.000 0.904 72 L HN 0.255 nan 8.230 nan 0.000 0.435 73 H N 0.528 119.419 119.070 -0.297 0.000 2.357 73 H HA -0.131 4.421 4.556 -0.007 0.000 0.301 73 H C 2.133 177.315 175.328 -0.243 0.000 1.082 73 H CA 1.217 57.135 56.048 -0.217 0.000 1.342 73 H CB -0.093 29.592 29.762 -0.130 0.000 1.389 73 H HN 0.383 nan 8.280 nan 0.000 0.511 74 E N 0.032 120.150 120.200 -0.136 0.000 2.209 74 E HA -0.154 4.193 4.350 -0.006 0.000 0.196 74 E C 0.896 177.325 176.600 -0.284 0.000 0.993 74 E CA 1.213 57.504 56.400 -0.181 0.000 0.819 74 E CB -0.098 29.500 29.700 -0.169 0.000 0.745 74 E HN 0.567 nan 8.360 nan 0.000 0.477 75 N N 0.143 118.574 118.700 -0.449 0.000 2.203 75 N HA 0.095 4.831 4.740 -0.006 0.000 0.207 75 N C -0.389 174.876 175.510 -0.407 0.000 1.130 75 N CA -0.050 52.662 53.050 -0.564 0.000 0.861 75 N CB 0.391 38.198 38.487 -1.133 0.000 1.005 75 N HN 0.104 nan 8.380 nan 0.000 0.507 76 N N -0.245 118.298 118.700 -0.260 0.000 2.741 76 N HA -0.177 4.560 4.740 -0.006 0.000 0.250 76 N C -1.264 174.166 175.510 -0.134 0.000 1.115 76 N CA -0.171 52.780 53.050 -0.165 0.000 0.724 76 N CB -0.555 37.840 38.487 -0.153 0.000 1.090 76 N HN -0.085 nan 8.380 nan 0.000 0.558 77 V N 0.940 120.753 119.914 -0.168 0.000 2.406 77 V HA 0.218 4.334 4.120 -0.006 0.000 0.272 77 V C 1.090 177.166 176.094 -0.030 0.000 1.043 77 V CA 0.389 62.627 62.300 -0.104 0.000 0.915 77 V CB 1.397 33.130 31.823 -0.151 0.000 0.988 77 V HN 0.250 nan 8.190 nan 0.000 0.466 78 T N 4.604 119.165 114.554 0.012 0.000 3.252 78 T HA 0.214 4.560 4.350 -0.006 0.000 0.286 78 T C 1.369 176.084 174.700 0.025 0.000 1.013 78 T CA -0.043 62.087 62.100 0.049 0.000 0.914 78 T CB -0.307 68.591 68.868 0.049 0.000 1.131 78 T HN 0.637 nan 8.240 nan 0.000 0.529 79 I N -2.678 117.901 120.570 0.015 0.000 2.916 79 I HA 0.167 4.334 4.170 -0.006 0.000 0.267 79 I C 1.288 177.362 176.117 -0.072 0.000 1.263 79 I CA 0.804 62.066 61.300 -0.064 0.000 1.471 79 I CB -0.273 37.653 38.000 -0.124 0.000 1.089 79 I HN 0.279 nan 8.210 nan 0.000 0.468 80 W N 1.283 122.615 121.300 0.053 0.000 3.008 80 W HA 0.207 4.863 4.660 -0.006 0.000 0.355 80 W C 1.461 178.059 176.519 0.132 0.000 1.095 80 W CA -0.404 57.068 57.345 0.212 0.000 1.738 80 W CB 0.185 29.716 29.460 0.118 0.000 1.091 80 W HN 0.017 nan 8.180 nan 0.000 0.574 81 D N 0.659 121.166 120.400 0.178 0.000 2.133 81 D HA -0.268 4.368 4.640 -0.006 0.000 0.195 81 D C 1.814 178.135 176.300 0.035 0.000 0.997 81 D CA 1.635 55.698 54.000 0.105 0.000 0.840 81 D CB -0.311 40.539 40.800 0.083 0.000 0.947 81 D HN 0.295 nan 8.370 nan 0.000 0.452 82 E N -0.687 119.427 120.200 -0.143 0.000 2.147 82 E HA -0.203 4.144 4.350 -0.006 0.000 0.199 82 E C 1.459 177.837 176.600 -0.369 0.000 1.005 82 E CA 1.148 57.294 56.400 -0.425 0.000 0.810 82 E CB -0.005 29.128 29.700 -0.946 0.000 0.736 82 E HN 0.432 nan 8.360 nan 0.000 0.460 83 W N 0.047 121.442 121.300 0.158 0.000 2.762 83 W HA 0.374 5.030 4.660 -0.007 0.000 0.265 83 W C 1.000 177.626 176.519 0.179 0.000 1.263 83 W CA 0.128 57.592 57.345 0.198 0.000 1.411 83 W CB -0.453 29.204 29.460 0.327 0.000 1.065 83 W HN -0.002 nan 8.180 nan 0.000 0.609 84 A N 2.464 125.509 122.820 0.374 0.000 2.507 84 A HA 0.106 4.422 4.320 -0.006 0.000 0.235 84 A C 0.366 178.046 177.584 0.160 0.000 1.070 84 A CA 0.406 52.586 52.037 0.239 0.000 0.768 84 A CB -0.057 19.050 19.000 0.178 0.000 1.011 84 A HN 0.212 nan 8.150 nan 0.000 0.502 85 D N 0.013 120.488 120.400 0.125 0.000 2.506 85 D HA 0.144 4.781 4.640 -0.006 0.000 0.272 85 D C 1.138 177.484 176.300 0.076 0.000 1.214 85 D CA 0.043 54.097 54.000 0.091 0.000 1.067 85 D CB 0.104 40.949 40.800 0.075 0.000 1.117 85 D HN 0.555 nan 8.370 nan 0.000 0.578 86 E N 0.036 120.271 120.200 0.059 0.000 2.331 86 E HA -0.238 4.108 4.350 -0.006 0.000 0.199 86 E C 0.231 176.864 176.600 0.055 0.000 1.008 86 E CA 1.080 57.511 56.400 0.052 0.000 0.843 86 E CB -0.824 28.899 29.700 0.038 0.000 0.761 86 E HN 0.541 nan 8.360 nan 0.000 0.507 87 N N 0.069 118.803 118.700 0.057 0.000 2.299 87 N HA 0.204 4.940 4.740 -0.006 0.000 0.187 87 N C 0.906 176.455 175.510 0.065 0.000 1.099 87 N CA 0.633 53.716 53.050 0.055 0.000 0.867 87 N CB 1.118 39.632 38.487 0.045 0.000 0.974 87 N HN 0.344 nan 8.380 nan 0.000 0.477 88 G N 0.281 109.126 108.800 0.075 0.000 2.143 88 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.249 88 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.249 88 G C -0.848 174.102 174.900 0.084 0.000 0.981 88 G CA -0.232 44.910 45.100 0.070 0.000 0.665 88 G HN 0.244 nan 8.290 nan 0.000 0.528 89 D N -0.247 120.203 120.400 0.083 0.000 2.256 89 D HA 0.521 5.157 4.640 -0.006 0.000 0.250 89 D C 1.480 177.838 176.300 0.096 0.000 1.093 89 D CA -0.296 53.749 54.000 0.076 0.000 0.882 89 D CB 1.443 42.272 40.800 0.048 0.000 1.185 89 D HN 0.148 nan 8.370 nan 0.000 0.437 90 L N 1.254 122.526 121.223 0.082 0.000 2.638 90 L HA 0.269 4.606 4.340 -0.006 0.000 0.232 90 L C 1.227 178.101 176.870 0.007 0.000 1.099 90 L CA 0.117 55.009 54.840 0.087 0.000 0.883 90 L CB 0.111 42.211 42.059 0.068 0.000 1.136 90 L HN 0.636 nan 8.230 nan 0.000 0.492 91 G N 0.949 109.732 108.800 -0.029 0.000 2.655 91 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.680 91 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.680 91 G C -2.615 172.207 174.900 -0.130 0.000 1.302 91 G CA -0.631 44.426 45.100 -0.070 0.000 0.872 91 G HN -0.069 nan 8.290 nan 0.000 0.540 92 P HA 0.291 nan 4.420 nan 0.000 0.237 92 P C 1.068 178.211 177.300 -0.262 0.000 1.701 92 P CA 0.649 63.632 63.100 -0.195 0.000 0.955 92 P CB -0.515 31.071 31.700 -0.190 0.000 1.937 93 V N -1.683 118.048 119.914 -0.304 0.000 3.698 93 V HA 0.053 4.169 4.120 -0.006 0.000 0.280 93 V C 1.587 177.406 176.094 -0.459 0.000 0.995 93 V CA -0.267 61.770 62.300 -0.439 0.000 1.000 93 V CB -1.002 30.542 31.823 -0.464 0.000 1.248 93 V HN 0.073 nan 8.190 nan 0.000 0.429 94 Y N 1.504 121.517 120.300 -0.478 0.000 2.012 94 Y HA -0.310 4.236 4.550 -0.006 0.000 0.243 94 Y C 2.763 178.097 175.900 -0.943 0.000 1.237 94 Y CA 2.913 60.512 58.100 -0.836 0.000 1.057 94 Y CB -1.857 35.690 38.460 -1.521 0.000 0.866 94 Y HN 0.787 nan 8.280 nan 0.000 0.511 95 G N -0.695 107.680 108.800 -0.709 0.000 2.513 95 G HA2 -0.404 3.552 3.960 -0.006 0.000 0.219 95 G HA3 -0.404 3.552 3.960 -0.006 0.000 0.219 95 G C 1.622 176.385 174.900 -0.228 0.000 1.160 95 G CA 1.669 46.474 45.100 -0.492 0.000 0.767 95 G HN 0.417 nan 8.290 nan 0.000 0.571 96 K N 0.064 120.325 120.400 -0.231 0.000 2.057 96 K HA -0.067 4.249 4.320 -0.006 0.000 0.207 96 K C 2.533 179.139 176.600 0.009 0.000 1.049 96 K CA 1.422 57.641 56.287 -0.115 0.000 0.931 96 K CB -0.222 32.184 32.500 -0.155 0.000 0.714 96 K HN 0.233 nan 8.250 nan 0.000 0.440 97 Q N -0.666 119.152 119.800 0.031 0.000 2.123 97 Q HA -0.098 4.238 4.340 -0.006 0.000 0.199 97 Q C 1.952 178.237 176.000 0.475 0.000 0.966 97 Q CA 1.206 57.147 55.803 0.231 0.000 0.845 97 Q CB -0.412 28.468 28.738 0.236 0.000 0.907 97 Q HN 0.424 nan 8.270 nan 0.000 0.439 98 W N 1.361 122.753 121.300 0.154 0.000 2.379 98 W HA -0.067 4.589 4.660 -0.007 0.000 0.307 98 W C 2.068 178.684 176.519 0.160 0.000 1.200 98 W CA 0.704 58.155 57.345 0.176 0.000 1.297 98 W CB -0.308 29.262 29.460 0.184 0.000 1.140 98 W HN 0.123 nan 8.180 nan 0.000 0.507 99 R N -0.869 119.846 120.500 0.358 0.000 2.237 99 R HA 0.308 4.644 4.340 -0.006 0.000 0.195 99 R C 0.473 176.870 176.300 0.161 0.000 0.956 99 R CA 0.898 57.127 56.100 0.216 0.000 1.029 99 R CB -0.310 30.059 30.300 0.116 0.000 0.972 99 R HN 0.026 nan 8.270 nan 0.000 0.493 100 A N 0.385 123.319 122.820 0.190 0.000 3.448 100 A HA 0.114 4.430 4.320 -0.006 0.000 0.232 100 A C -1.054 176.718 177.584 0.314 0.000 1.018 100 A CA -0.676 51.494 52.037 0.222 0.000 0.996 100 A CB -0.172 18.882 19.000 0.091 0.000 1.283 100 A HN 0.317 nan 8.150 nan 0.000 0.586 101 W N 2.880 124.251 121.300 0.118 0.000 2.489 101 W HA 0.266 4.922 4.660 -0.007 0.000 0.327 101 W C -3.090 173.437 176.519 0.014 0.000 1.436 101 W CA -1.418 55.969 57.345 0.070 0.000 1.315 101 W CB 0.491 29.980 29.460 0.049 0.000 1.373 101 W HN 0.266 nan 8.180 nan 0.000 0.557 102 P HA 0.104 nan 4.420 nan 0.000 0.281 102 P C -0.232 177.004 177.300 -0.106 0.000 1.252 102 P CA 0.272 63.224 63.100 -0.248 0.000 0.778 102 P CB 0.980 32.545 31.700 -0.226 0.000 0.895 103 T N 0.682 115.197 114.554 -0.065 0.000 2.927 103 T HA 0.411 4.757 4.350 -0.006 0.000 0.281 103 T C -1.787 172.902 174.700 -0.018 0.000 0.998 103 T CA -2.100 60.033 62.100 0.055 0.000 1.019 103 T CB 0.518 69.421 68.868 0.058 0.000 1.061 103 T HN 0.081 nan 8.240 nan 0.000 0.518 104 P HA -0.059 nan 4.420 nan 0.000 0.218 104 P C 0.908 178.200 177.300 -0.013 0.000 1.148 104 P CA 0.967 64.066 63.100 -0.001 0.000 0.822 104 P CB -0.009 31.703 31.700 0.020 0.000 0.784 105 D N -1.819 118.575 120.400 -0.010 0.000 2.370 105 D HA 0.116 4.752 4.640 -0.006 0.000 0.230 105 D C 1.123 177.409 176.300 -0.024 0.000 1.143 105 D CA 0.318 54.310 54.000 -0.012 0.000 0.834 105 D CB -0.642 40.157 40.800 -0.002 0.000 0.944 105 D HN 0.232 nan 8.370 nan 0.000 0.504 106 G N 0.726 109.493 108.800 -0.055 0.000 2.157 106 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.248 106 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.248 106 G C 0.341 175.178 174.900 -0.105 0.000 0.979 106 G CA -0.148 44.910 45.100 -0.070 0.000 0.650 106 G HN 0.443 nan 8.290 nan 0.000 0.529 107 R N -0.662 119.763 120.500 -0.125 0.000 2.553 107 R HA 0.698 5.034 4.340 -0.006 0.000 0.263 107 R C -0.463 175.666 176.300 -0.285 0.000 1.066 107 R CA -0.565 55.482 56.100 -0.088 0.000 1.135 107 R CB 0.561 30.856 30.300 -0.008 0.000 1.148 107 R HN 0.443 nan 8.270 nan 0.000 0.558 108 H N 0.530 119.642 119.070 0.071 0.000 2.727 108 H HA 0.303 4.855 4.556 -0.006 0.000 0.330 108 H C -0.699 174.693 175.328 0.107 0.000 0.986 108 H CA -0.557 55.546 56.048 0.092 0.000 1.251 108 H CB 1.029 30.821 29.762 0.050 0.000 1.493 108 H HN 0.165 nan 8.280 nan 0.000 0.515 109 I N 2.330 123.042 120.570 0.237 0.000 2.325 109 I HA 0.049 4.215 4.170 -0.006 0.000 0.291 109 I C 0.455 176.678 176.117 0.177 0.000 1.019 109 I CA -0.481 60.920 61.300 0.168 0.000 1.302 109 I CB 0.865 38.924 38.000 0.099 0.000 1.401 109 I HN 0.663 nan 8.210 nan 0.000 0.485 110 D N 6.499 126.974 120.400 0.125 0.000 2.453 110 D HA 0.119 4.755 4.640 -0.006 0.000 0.223 110 D C 1.088 177.456 176.300 0.113 0.000 1.183 110 D CA -0.062 54.018 54.000 0.134 0.000 0.933 110 D CB 0.706 41.571 40.800 0.108 0.000 1.038 110 D HN 0.455 nan 8.370 nan 0.000 0.513 111 Q N 1.913 121.781 119.800 0.114 0.000 2.124 111 Q HA -0.151 4.185 4.340 -0.006 0.000 0.202 111 Q C 2.028 178.039 176.000 0.018 0.000 0.977 111 Q CA 1.202 57.017 55.803 0.020 0.000 0.850 111 Q CB 0.093 28.816 28.738 -0.025 0.000 0.901 111 Q HN 0.689 nan 8.270 nan 0.000 0.429 112 I N -2.025 118.615 120.570 0.117 0.000 2.617 112 I HA -0.084 4.082 4.170 -0.006 0.000 0.256 112 I C 1.855 178.045 176.117 0.122 0.000 1.167 112 I CA 1.339 62.709 61.300 0.117 0.000 1.469 112 I CB -0.209 37.922 38.000 0.218 0.000 1.098 112 I HN -0.149 nan 8.210 nan 0.000 0.436 113 T N 0.565 115.243 114.554 0.206 0.000 2.942 113 T HA -0.067 4.279 4.350 -0.006 0.000 0.265 113 T C 1.766 176.507 174.700 0.067 0.000 1.062 113 T CA 1.865 64.073 62.100 0.181 0.000 1.139 113 T CB -0.381 68.629 68.868 0.237 0.000 0.883 113 T HN 0.472 nan 8.240 nan 0.000 0.468 114 T N 1.929 116.508 114.554 0.042 0.000 2.674 114 T HA -0.089 4.258 4.350 -0.006 0.000 0.265 114 T C 2.154 176.836 174.700 -0.031 0.000 1.039 114 T CA 1.010 63.108 62.100 -0.004 0.000 1.150 114 T CB -0.590 68.260 68.868 -0.030 0.000 0.864 114 T HN 0.124 nan 8.240 nan 0.000 0.427 115 V N 1.283 121.169 119.914 -0.047 0.000 2.287 115 V HA -0.139 3.977 4.120 -0.006 0.000 0.248 115 V C 2.479 178.508 176.094 -0.108 0.000 1.053 115 V CA 1.351 63.605 62.300 -0.077 0.000 1.027 115 V CB -0.651 31.124 31.823 -0.080 0.000 0.646 115 V HN 0.293 nan 8.190 nan 0.000 0.447 116 L N 0.362 121.526 121.223 -0.100 0.000 2.042 116 L HA -0.196 4.140 4.340 -0.006 0.000 0.210 116 L C 2.092 178.920 176.870 -0.070 0.000 1.076 116 L CA 2.105 56.882 54.840 -0.107 0.000 0.749 116 L CB -1.118 40.892 42.059 -0.081 0.000 0.893 116 L HN 0.431 nan 8.230 nan 0.000 0.432 117 N N -1.512 117.164 118.700 -0.040 0.000 2.084 117 N HA -0.226 4.511 4.740 -0.006 0.000 0.190 117 N C 1.722 177.209 175.510 -0.038 0.000 1.030 117 N CA 1.195 54.228 53.050 -0.028 0.000 0.849 117 N CB -0.113 38.366 38.487 -0.013 0.000 1.012 117 N HN 0.480 nan 8.380 nan 0.000 0.423 118 Q N 0.563 120.335 119.800 -0.045 0.000 2.124 118 Q HA -0.052 4.284 4.340 -0.006 0.000 0.202 118 Q C 2.038 178.007 176.000 -0.052 0.000 0.977 118 Q CA 0.850 56.627 55.803 -0.044 0.000 0.850 118 Q CB -0.018 28.696 28.738 -0.040 0.000 0.901 118 Q HN 0.430 nan 8.270 nan 0.000 0.429 119 L N 0.254 121.432 121.223 -0.076 0.000 2.201 119 L HA -0.171 4.165 4.340 -0.006 0.000 0.212 119 L C 1.983 178.812 176.870 -0.069 0.000 1.105 119 L CA 1.149 55.937 54.840 -0.087 0.000 0.775 119 L CB -0.102 41.869 42.059 -0.147 0.000 0.913 119 L HN 0.147 nan 8.230 nan 0.000 0.440 120 K N -0.853 119.512 120.400 -0.059 0.000 2.242 120 K HA 0.056 4.372 4.320 -0.006 0.000 0.200 120 K C 1.585 178.164 176.600 -0.036 0.000 1.050 120 K CA 0.520 56.780 56.287 -0.045 0.000 0.981 120 K CB 0.193 32.669 32.500 -0.040 0.000 0.795 120 K HN 0.332 nan 8.250 nan 0.000 0.477 121 N N 0.336 119.016 118.700 -0.034 0.000 2.439 121 N HA -0.067 4.669 4.740 -0.006 0.000 0.176 121 N C -0.148 175.345 175.510 -0.029 0.000 1.029 121 N CA 0.753 53.787 53.050 -0.027 0.000 0.886 121 N CB 0.516 38.990 38.487 -0.022 0.000 1.057 121 N HN 0.002 nan 8.380 nan 0.000 0.437 122 D N 0.401 120.781 120.400 -0.033 0.000 2.735 122 D HA 0.166 4.802 4.640 -0.006 0.000 0.291 122 D C -1.917 174.359 176.300 -0.039 0.000 1.205 122 D CA -1.824 52.157 54.000 -0.032 0.000 0.777 122 D CB 0.957 41.741 40.800 -0.027 0.000 1.234 122 D HN -0.009 nan 8.370 nan 0.000 0.520 123 P HA -0.068 nan 4.420 nan 0.000 0.223 123 P C 0.374 177.622 177.300 -0.087 0.000 1.144 123 P CA 0.748 63.809 63.100 -0.064 0.000 0.783 123 P CB 0.575 32.234 31.700 -0.068 0.000 0.771 124 D N -0.617 119.738 120.400 -0.075 0.000 2.339 124 D HA 0.018 4.654 4.640 -0.006 0.000 0.217 124 D C 0.760 177.032 176.300 -0.047 0.000 1.050 124 D CA 0.279 54.228 54.000 -0.086 0.000 0.856 124 D CB -0.011 40.750 40.800 -0.065 0.000 0.922 124 D HN 0.111 nan 8.370 nan 0.000 0.518 125 S N 0.256 115.939 115.700 -0.028 0.000 2.560 125 S HA 0.050 4.516 4.470 -0.006 0.000 0.284 125 S C 1.089 175.706 174.600 0.028 0.000 1.327 125 S CA -0.117 58.081 58.200 -0.004 0.000 1.055 125 S CB 0.745 63.940 63.200 -0.008 0.000 0.868 125 S HN 0.063 nan 8.310 nan 0.000 0.506 126 R N 2.294 122.817 120.500 0.037 0.000 2.427 126 R HA 0.264 4.600 4.340 -0.006 0.000 0.262 126 R C 1.100 177.428 176.300 0.046 0.000 0.943 126 R CA 0.088 56.228 56.100 0.067 0.000 1.081 126 R CB 0.249 30.585 30.300 0.060 0.000 1.166 126 R HN 0.529 nan 8.270 nan 0.000 0.534 127 R N 0.395 120.907 120.500 0.020 0.000 2.543 127 R HA 0.269 4.606 4.340 -0.006 0.000 0.323 127 R C -0.220 176.061 176.300 -0.032 0.000 1.002 127 R CA -0.117 55.977 56.100 -0.009 0.000 1.106 127 R CB 0.598 30.884 30.300 -0.025 0.000 1.280 127 R HN 0.095 nan 8.270 nan 0.000 0.549 128 I N 2.391 122.965 120.570 0.007 0.000 2.352 128 I HA 0.130 4.296 4.170 -0.006 0.000 0.303 128 I C -0.146 175.959 176.117 -0.021 0.000 1.194 128 I CA 0.592 61.904 61.300 0.020 0.000 1.518 128 I CB -0.250 37.811 38.000 0.101 0.000 1.489 128 I HN -0.019 nan 8.210 nan 0.000 0.702 129 I N 5.240 125.707 120.570 -0.172 0.000 2.689 129 I HA 0.503 4.669 4.170 -0.006 0.000 0.299 129 I C -0.608 175.174 176.117 -0.559 0.000 1.059 129 I CA -1.088 59.963 61.300 -0.414 0.000 1.055 129 I CB 2.811 40.516 38.000 -0.492 0.000 1.243 129 I HN 0.133 nan 8.210 nan 0.000 0.425 130 V N 3.375 122.753 119.914 -0.894 0.000 2.577 130 V HA 0.694 4.810 4.120 -0.006 0.000 0.303 130 V C -0.983 174.640 176.094 -0.786 0.000 1.042 130 V CA -0.009 61.781 62.300 -0.851 0.000 0.872 130 V CB 1.901 33.119 31.823 -1.008 0.000 0.998 130 V HN 0.764 nan 8.190 nan 0.000 0.423 131 S N 4.361 119.847 115.700 -0.356 0.000 2.500 131 S HA 0.827 5.293 4.470 -0.006 0.000 0.301 131 S C 0.592 175.457 174.600 0.442 0.000 1.092 131 S CA 0.077 58.291 58.200 0.023 0.000 1.030 131 S CB 1.885 65.123 63.200 0.063 0.000 1.031 131 S HN 1.728 nan 8.310 nan 0.000 0.483 132 A N 4.202 127.383 122.820 0.603 0.000 2.390 132 A HA 0.267 4.584 4.320 -0.006 0.000 0.232 132 A C 0.343 178.193 177.584 0.443 0.000 1.233 132 A CA -0.467 51.920 52.037 0.584 0.000 0.907 132 A CB 0.040 19.432 19.000 0.655 0.000 0.967 132 A HN 0.848 nan 8.150 nan 0.000 0.512 133 W N 2.072 123.595 121.300 0.371 0.000 2.072 133 W HA 0.264 4.921 4.660 -0.007 0.000 0.413 133 W C -0.511 176.169 176.519 0.269 0.000 0.865 133 W CA -0.518 56.983 57.345 0.260 0.000 1.579 133 W CB -0.340 29.282 29.460 0.270 0.000 1.720 133 W HN 0.396 nan 8.180 nan 0.000 0.301 134 N N 2.949 121.551 118.700 -0.163 0.000 2.500 134 N HA 0.089 4.825 4.740 -0.006 0.000 0.236 134 N C 0.994 176.251 175.510 -0.421 0.000 1.022 134 N CA -0.296 52.486 53.050 -0.446 0.000 0.935 134 N CB 1.097 38.989 38.487 -0.990 0.000 1.147 134 N HN 0.055 nan 8.380 nan 0.000 0.512 135 V N 3.120 122.904 119.914 -0.217 0.000 2.380 135 V HA -0.206 3.910 4.120 -0.006 0.000 0.251 135 V C 2.216 178.196 176.094 -0.191 0.000 1.063 135 V CA 2.234 64.418 62.300 -0.193 0.000 1.055 135 V CB -0.671 31.173 31.823 0.036 0.000 0.657 135 V HN 0.843 nan 8.190 nan 0.000 0.455 136 G N -1.151 107.539 108.800 -0.183 0.000 2.650 136 G HA2 -0.088 3.868 3.960 -0.006 0.000 0.214 136 G HA3 -0.088 3.868 3.960 -0.006 0.000 0.214 136 G C 1.204 175.980 174.900 -0.206 0.000 1.136 136 G CA 0.290 45.292 45.100 -0.164 0.000 0.789 136 G HN 0.590 nan 8.290 nan 0.000 0.536 137 E N -0.582 119.446 120.200 -0.285 0.000 2.583 137 E HA 0.168 4.514 4.350 -0.006 0.000 0.213 137 E C 1.531 177.965 176.600 -0.275 0.000 0.989 137 E CA -0.466 55.772 56.400 -0.269 0.000 0.991 137 E CB 0.445 29.955 29.700 -0.316 0.000 1.040 137 E HN 0.172 nan 8.360 nan 0.000 0.481 138 L N 1.736 122.770 121.223 -0.315 0.000 2.042 138 L HA -0.183 4.153 4.340 -0.006 0.000 0.210 138 L C 1.570 178.310 176.870 -0.217 0.000 1.076 138 L CA 1.836 56.471 54.840 -0.343 0.000 0.749 138 L CB -0.226 41.586 42.059 -0.411 0.000 0.893 138 L HN 0.026 nan 8.230 nan 0.000 0.432 139 D N -0.821 119.485 120.400 -0.157 0.000 2.264 139 D HA -0.142 4.494 4.640 -0.006 0.000 0.208 139 D C 2.028 178.276 176.300 -0.086 0.000 0.966 139 D CA 0.896 54.836 54.000 -0.099 0.000 0.864 139 D CB 0.060 40.816 40.800 -0.072 0.000 0.933 139 D HN 0.323 nan 8.370 nan 0.000 0.499 140 K N -0.628 119.707 120.400 -0.110 0.000 2.400 140 K HA 0.163 4.479 4.320 -0.006 0.000 0.194 140 K C 0.713 177.258 176.600 -0.093 0.000 1.033 140 K CA 0.019 56.252 56.287 -0.090 0.000 1.021 140 K CB 0.353 32.794 32.500 -0.098 0.000 0.808 140 K HN 0.116 nan 8.250 nan 0.000 0.505 141 M N 0.025 119.547 119.600 -0.130 0.000 2.242 141 M HA 0.125 4.602 4.480 -0.006 0.000 0.344 141 M C 1.305 177.564 176.300 -0.068 0.000 1.140 141 M CA -0.249 54.970 55.300 -0.135 0.000 1.160 141 M CB 1.270 33.738 32.600 -0.219 0.000 1.491 141 M HN 0.049 nan 8.290 nan 0.000 0.459 142 A N 3.020 125.825 122.820 -0.024 0.000 1.940 142 A HA 0.016 4.332 4.320 -0.006 0.000 0.219 142 A C 0.407 178.001 177.584 0.016 0.000 1.176 142 A CA 1.426 53.506 52.037 0.072 0.000 0.631 142 A CB -0.434 18.682 19.000 0.193 0.000 0.814 142 A HN 0.661 nan 8.150 nan 0.000 0.446 143 L N -5.959 115.204 121.223 -0.100 0.000 2.556 143 L HA 0.808 5.144 4.340 -0.006 0.000 0.257 143 L C -0.296 176.480 176.870 -0.156 0.000 0.955 143 L CA -1.384 53.379 54.840 -0.128 0.000 0.850 143 L CB 0.442 42.332 42.059 -0.282 0.000 1.398 143 L HN 0.240 nan 8.230 nan 0.000 0.412 144 A N 1.646 124.408 122.820 -0.097 0.000 2.483 144 A HA 0.670 4.986 4.320 -0.006 0.000 0.238 144 A C -2.203 175.365 177.584 -0.026 0.000 1.070 144 A CA -0.755 51.209 52.037 -0.122 0.000 0.770 144 A CB -0.873 18.127 19.000 -0.000 0.000 1.008 144 A HN 0.724 nan 8.150 nan 0.000 0.497 145 P HA 0.138 nan 4.420 nan 0.000 0.263 145 P C 0.243 177.741 177.300 0.330 0.000 1.195 145 P CA -0.270 62.830 63.100 -0.001 0.000 0.762 145 P CB 0.517 32.265 31.700 0.081 0.000 0.799 146 C N 1.768 121.253 119.300 0.308 0.000 2.544 146 C HA -0.036 4.420 4.460 -0.006 0.000 0.280 146 C C 1.310 176.537 174.990 0.396 0.000 1.295 146 C CA 0.465 59.685 59.018 0.337 0.000 1.702 146 C CB -1.214 26.730 27.740 0.339 0.000 2.090 146 C HN 0.594 nan 8.230 nan 0.000 0.493 147 H N -0.055 119.350 119.070 0.557 0.000 2.818 147 H HA 0.546 5.099 4.556 -0.006 0.000 0.269 147 H C 0.555 176.277 175.328 0.658 0.000 1.277 147 H CA 0.259 56.594 56.048 0.479 0.000 1.290 147 H CB 0.326 30.336 29.762 0.414 0.000 1.479 147 H HN 0.295 nan 8.280 nan 0.000 0.507 148 A N 3.544 126.735 122.820 0.618 0.000 2.081 148 A HA 0.150 4.466 4.320 -0.006 0.000 0.214 148 A C 0.059 178.076 177.584 0.721 0.000 1.158 148 A CA 0.177 52.618 52.037 0.673 0.000 0.724 148 A CB 0.221 19.571 19.000 0.583 0.000 0.826 148 A HN 0.561 nan 8.150 nan 0.000 0.463 149 F N -0.106 120.106 119.950 0.438 0.000 2.604 149 F HA 0.524 5.047 4.527 -0.007 0.000 0.316 149 F C -1.741 174.246 175.800 0.313 0.000 1.136 149 F CA -1.701 56.474 58.000 0.290 0.000 0.989 149 F CB 1.501 40.577 39.000 0.127 0.000 1.258 149 F HN 0.164 nan 8.300 nan 0.000 0.451 150 F N 3.613 123.507 119.950 -0.094 0.000 2.581 150 F HA 0.640 5.164 4.527 -0.005 0.000 0.311 150 F C -1.525 174.084 175.800 -0.318 0.000 1.113 150 F CA -0.844 57.068 58.000 -0.146 0.000 0.935 150 F CB 1.595 40.488 39.000 -0.178 0.000 1.232 150 F HN 0.591 nan 8.300 nan 0.000 0.445 151 Q N 2.981 122.719 119.800 -0.104 0.000 2.342 151 Q HA 0.600 4.936 4.340 -0.006 0.000 0.267 151 Q C -2.064 173.835 176.000 -0.169 0.000 1.038 151 Q CA -0.664 55.050 55.803 -0.148 0.000 0.832 151 Q CB 1.901 30.643 28.738 0.007 0.000 1.323 151 Q HN 0.732 nan 8.270 nan 0.000 0.448 152 F N 2.223 122.233 119.950 0.100 0.000 2.440 152 F HA 0.522 5.045 4.527 -0.007 0.000 0.328 152 F C -0.708 175.210 175.800 0.196 0.000 1.070 152 F CA -0.427 57.663 58.000 0.150 0.000 1.011 152 F CB 1.330 40.389 39.000 0.098 0.000 1.226 152 F HN 0.531 nan 8.300 nan 0.000 0.491 153 Y N 1.075 121.528 120.300 0.254 0.000 2.442 153 Y HA 0.648 5.194 4.550 -0.007 0.000 0.330 153 Y C -1.985 173.985 175.900 0.116 0.000 1.100 153 Y CA -1.018 57.163 58.100 0.136 0.000 1.034 153 Y CB 1.405 39.917 38.460 0.088 0.000 1.285 153 Y HN 0.333 nan 8.280 nan 0.000 0.440 154 V N 5.054 124.784 119.914 -0.306 0.000 2.495 154 V HA 0.961 5.077 4.120 -0.006 0.000 0.298 154 V C -0.637 175.168 176.094 -0.480 0.000 1.031 154 V CA -0.184 61.959 62.300 -0.261 0.000 0.871 154 V CB 1.202 32.940 31.823 -0.141 0.000 0.988 154 V HN 0.961 nan 8.190 nan 0.000 0.432 155 A N 2.861 125.531 122.820 -0.251 0.000 2.491 155 A HA 0.670 4.986 4.320 -0.006 0.000 0.293 155 A C -0.435 177.124 177.584 -0.041 0.000 1.047 155 A CA -0.512 51.422 52.037 -0.173 0.000 0.735 155 A CB 1.054 19.984 19.000 -0.118 0.000 1.281 155 A HN 0.812 nan 8.150 nan 0.000 0.398 156 D N 1.445 121.825 120.400 -0.034 0.000 2.772 156 D HA -0.174 4.462 4.640 -0.006 0.000 0.233 156 D C 1.135 177.432 176.300 -0.004 0.000 1.143 156 D CA 2.978 56.973 54.000 -0.008 0.000 0.700 156 D CB -1.336 39.473 40.800 0.014 0.000 1.076 156 D HN 2.285 nan 8.370 nan 0.000 0.430 157 G N -0.551 108.238 108.800 -0.018 0.000 2.168 157 G HA2 -0.369 3.587 3.960 -0.006 0.000 0.257 157 G HA3 -0.369 3.587 3.960 -0.006 0.000 0.257 157 G C 0.158 175.060 174.900 0.003 0.000 0.997 157 G CA 0.803 45.897 45.100 -0.010 0.000 0.708 157 G HN 0.487 nan 8.290 nan 0.000 0.520 158 K N -0.536 119.871 120.400 0.012 0.000 2.292 158 K HA 0.590 4.907 4.320 -0.006 0.000 0.257 158 K C -0.737 175.901 176.600 0.064 0.000 0.940 158 K CA -1.069 55.242 56.287 0.040 0.000 0.811 158 K CB 2.297 34.834 32.500 0.061 0.000 1.120 158 K HN 0.097 nan 8.250 nan 0.000 0.428 159 L N 2.321 123.591 121.223 0.077 0.000 2.255 159 L HA 0.287 4.623 4.340 -0.006 0.000 0.289 159 L C -0.687 176.310 176.870 0.212 0.000 1.046 159 L CA 0.404 55.325 54.840 0.135 0.000 0.816 159 L CB 1.110 43.224 42.059 0.092 0.000 1.197 159 L HN 0.490 nan 8.230 nan 0.000 0.427 160 S N 3.458 119.338 115.700 0.300 0.000 2.718 160 S HA 0.732 5.198 4.470 -0.006 0.000 0.300 160 S C -1.163 173.635 174.600 0.330 0.000 1.117 160 S CA -0.593 57.782 58.200 0.291 0.000 1.002 160 S CB 1.636 64.997 63.200 0.268 0.000 1.092 160 S HN 0.827 nan 8.310 nan 0.000 0.542 161 C N 1.751 121.194 119.300 0.238 0.000 2.891 161 C HA 0.642 5.098 4.460 -0.006 0.000 0.342 161 C C -1.387 173.643 174.990 0.067 0.000 1.126 161 C CA -0.386 58.696 59.018 0.106 0.000 1.322 161 C CB 0.953 28.744 27.740 0.086 0.000 1.763 161 C HN 0.980 nan 8.230 nan 0.000 0.491 162 Q N 4.702 124.482 119.800 -0.034 0.000 2.333 162 Q HA 0.678 5.015 4.340 -0.006 0.000 0.267 162 Q C -1.721 174.257 176.000 -0.037 0.000 1.012 162 Q CA -0.591 55.152 55.803 -0.100 0.000 0.824 162 Q CB 1.661 30.339 28.738 -0.099 0.000 1.290 162 Q HN 0.885 nan 8.270 nan 0.000 0.449 163 L N 5.069 126.207 121.223 -0.141 0.000 2.322 163 L HA 0.472 4.808 4.340 -0.006 0.000 0.281 163 L C -1.768 174.997 176.870 -0.175 0.000 1.014 163 L CA -0.785 53.993 54.840 -0.104 0.000 0.815 163 L CB 1.341 43.279 42.059 -0.201 0.000 1.247 163 L HN 0.859 nan 8.230 nan 0.000 0.421 164 Y N 4.073 124.322 120.300 -0.084 0.000 2.342 164 Y HA 0.314 4.861 4.550 -0.006 0.000 0.338 164 Y C -0.206 175.644 175.900 -0.084 0.000 0.965 164 Y CA -0.359 57.639 58.100 -0.171 0.000 1.159 164 Y CB 1.228 39.621 38.460 -0.111 0.000 1.157 164 Y HN 0.626 nan 8.280 nan 0.000 0.486 165 Q N 6.132 125.509 119.800 -0.704 0.000 2.394 165 Q HA 0.284 4.620 4.340 -0.006 0.000 0.259 165 Q C 0.701 176.459 176.000 -0.404 0.000 1.021 165 Q CA -0.616 55.023 55.803 -0.272 0.000 0.805 165 Q CB 0.809 29.521 28.738 -0.043 0.000 1.226 165 Q HN 0.908 nan 8.270 nan 0.000 0.476 166 R N 1.359 121.823 120.500 -0.060 0.000 2.096 166 R HA 0.039 4.375 4.340 -0.006 0.000 0.235 166 R C 0.408 176.789 176.300 0.135 0.000 1.127 166 R CA 0.937 57.081 56.100 0.073 0.000 0.968 166 R CB 0.033 30.431 30.300 0.163 0.000 0.861 166 R HN 0.338 nan 8.270 nan 0.000 0.440 167 S N -0.869 114.948 115.700 0.194 0.000 2.541 167 S HA 0.510 4.976 4.470 -0.006 0.000 0.280 167 S C -1.654 173.103 174.600 0.262 0.000 1.112 167 S CA -0.780 57.584 58.200 0.273 0.000 0.925 167 S CB 2.020 65.415 63.200 0.324 0.000 1.067 167 S HN 0.382 nan 8.310 nan 0.000 0.479 168 C N 4.203 123.596 119.300 0.154 0.000 2.642 168 C HA 0.580 5.036 4.460 -0.006 0.000 0.344 168 C C -1.349 173.409 174.990 -0.387 0.000 1.110 168 C CA -0.645 58.404 59.018 0.051 0.000 1.298 168 C CB 0.958 28.863 27.740 0.275 0.000 1.827 168 C HN 0.955 nan 8.230 nan 0.000 0.467 169 D N 4.277 124.612 120.400 -0.109 0.000 2.380 169 D HA 0.225 4.862 4.640 -0.006 0.000 0.230 169 D C 1.122 177.469 176.300 0.078 0.000 1.154 169 D CA 0.005 54.003 54.000 -0.004 0.000 0.859 169 D CB 1.529 42.538 40.800 0.348 0.000 1.045 169 D HN 0.465 nan 8.370 nan 0.000 0.495 170 V N 4.583 124.511 119.914 0.024 0.000 2.332 170 V HA -0.216 3.900 4.120 -0.006 0.000 0.248 170 V C 2.012 178.242 176.094 0.228 0.000 1.055 170 V CA 1.369 63.707 62.300 0.063 0.000 1.038 170 V CB -0.724 31.068 31.823 -0.052 0.000 0.651 170 V HN 0.540 nan 8.190 nan 0.000 0.450 171 F N -0.521 119.526 119.950 0.163 0.000 2.118 171 F HA -0.034 4.488 4.527 -0.008 0.000 0.293 171 F C 2.002 177.895 175.800 0.156 0.000 1.102 171 F CA 1.512 59.623 58.000 0.186 0.000 1.247 171 F CB -0.017 39.074 39.000 0.152 0.000 1.017 171 F HN 0.023 nan 8.300 nan 0.000 0.475 172 L N -0.271 121.174 121.223 0.369 0.000 2.145 172 L HA 0.222 4.559 4.340 -0.006 0.000 0.201 172 L C 2.467 179.411 176.870 0.124 0.000 1.075 172 L CA 1.880 56.853 54.840 0.221 0.000 0.773 172 L CB -1.326 40.906 42.059 0.288 0.000 0.936 172 L HN 0.221 nan 8.230 nan 0.000 0.451 173 G N -1.314 107.579 108.800 0.156 0.000 2.417 173 G HA2 -0.150 3.806 3.960 -0.006 0.000 0.212 173 G HA3 -0.150 3.806 3.960 -0.006 0.000 0.212 173 G C 1.523 176.501 174.900 0.130 0.000 1.187 173 G CA 0.540 45.718 45.100 0.131 0.000 0.804 173 G HN 0.248 nan 8.290 nan 0.000 0.534 174 L N 1.976 123.249 121.223 0.083 0.000 2.010 174 L HA -0.059 4.277 4.340 -0.006 0.000 0.219 174 L C 0.072 176.874 176.870 -0.113 0.000 1.077 174 L CA 2.306 57.131 54.840 -0.024 0.000 0.773 174 L CB -1.074 40.936 42.059 -0.082 0.000 0.892 174 L HN 0.132 nan 8.230 nan 0.000 0.436 175 P HA -0.217 nan 4.420 nan 0.000 0.216 175 P C 1.705 178.907 177.300 -0.163 0.000 1.150 175 P CA 1.487 64.378 63.100 -0.348 0.000 0.837 175 P CB -0.235 31.214 31.700 -0.418 0.000 0.786 176 F N 0.486 120.341 119.950 -0.158 0.000 2.146 176 F HA -0.115 4.408 4.527 -0.007 0.000 0.298 176 F C 1.708 177.471 175.800 -0.063 0.000 1.096 176 F CA 1.451 59.399 58.000 -0.088 0.000 1.275 176 F CB -0.607 38.379 39.000 -0.023 0.000 1.008 176 F HN -0.171 nan 8.300 nan 0.000 0.480 177 N N 0.500 119.366 118.700 0.275 0.000 2.354 177 N HA -0.044 4.692 4.740 -0.006 0.000 0.179 177 N C 1.998 177.583 175.510 0.125 0.000 1.021 177 N CA 1.225 54.425 53.050 0.250 0.000 0.887 177 N CB -0.262 38.425 38.487 0.333 0.000 0.974 177 N HN 0.350 nan 8.380 nan 0.000 0.437 178 I N 0.633 121.176 120.570 -0.045 0.000 2.202 178 I HA -0.177 3.989 4.170 -0.006 0.000 0.242 178 I C 2.235 178.102 176.117 -0.416 0.000 1.091 178 I CA 0.871 62.083 61.300 -0.146 0.000 1.368 178 I CB -0.294 37.491 38.000 -0.359 0.000 1.058 178 I HN 0.043 nan 8.210 nan 0.000 0.410 179 A N -0.050 122.512 122.820 -0.430 0.000 1.902 179 A HA -0.252 4.064 4.320 -0.006 0.000 0.217 179 A C 2.498 179.884 177.584 -0.330 0.000 1.181 179 A CA 2.252 54.001 52.037 -0.480 0.000 0.623 179 A CB -0.859 17.957 19.000 -0.307 0.000 0.818 179 A HN 0.411 nan 8.150 nan 0.000 0.443 180 S N -1.766 113.743 115.700 -0.319 0.000 2.370 180 S HA -0.194 4.272 4.470 -0.006 0.000 0.226 180 S C 1.889 176.229 174.600 -0.434 0.000 1.033 180 S CA 1.730 59.731 58.200 -0.332 0.000 1.011 180 S CB -0.516 62.535 63.200 -0.248 0.000 0.852 180 S HN 0.612 nan 8.310 nan 0.000 0.457 181 Y N 1.241 121.282 120.300 -0.432 0.000 2.395 181 Y HA 0.265 4.811 4.550 -0.007 0.000 0.293 181 Y C 2.602 178.091 175.900 -0.685 0.000 1.123 181 Y CA 0.594 58.340 58.100 -0.591 0.000 1.227 181 Y CB -0.527 37.470 38.460 -0.771 0.000 1.012 181 Y HN 0.382 nan 8.280 nan 0.000 0.552 182 A N -0.284 122.146 122.820 -0.650 0.000 1.898 182 A HA -0.177 4.140 4.320 -0.006 0.000 0.216 182 A C 2.107 179.704 177.584 0.023 0.000 1.181 182 A CA 1.481 53.253 52.037 -0.441 0.000 0.620 182 A CB -0.988 17.595 19.000 -0.695 0.000 0.819 182 A HN 0.414 nan 8.150 nan 0.000 0.442 183 L N -0.453 120.795 121.223 0.042 0.000 2.083 183 L HA -0.102 4.235 4.340 -0.006 0.000 0.209 183 L C 2.199 179.048 176.870 -0.035 0.000 1.083 183 L CA 1.438 56.316 54.840 0.064 0.000 0.752 183 L CB -0.293 41.658 42.059 -0.180 0.000 0.899 183 L HN 0.439 nan 8.230 nan 0.000 0.433 184 L N -1.389 119.765 121.223 -0.114 0.000 2.141 184 L HA -0.123 4.213 4.340 -0.006 0.000 0.209 184 L C 2.351 179.253 176.870 0.055 0.000 1.094 184 L CA 1.454 56.252 54.840 -0.071 0.000 0.763 184 L CB -0.398 41.572 42.059 -0.147 0.000 0.908 184 L HN 0.165 nan 8.230 nan 0.000 0.437 185 V N -0.300 119.668 119.914 0.091 0.000 2.427 185 V HA -0.273 3.844 4.120 -0.006 0.000 0.248 185 V C 2.569 178.695 176.094 0.053 0.000 1.051 185 V CA 1.451 63.841 62.300 0.151 0.000 1.048 185 V CB -0.859 31.028 31.823 0.106 0.000 0.666 185 V HN 0.500 nan 8.190 nan 0.000 0.456 186 H N -0.523 118.579 119.070 0.052 0.000 2.321 186 H HA -0.113 4.439 4.556 -0.006 0.000 0.300 186 H C 2.403 177.743 175.328 0.021 0.000 1.087 186 H CA 2.089 58.169 56.048 0.053 0.000 1.319 186 H CB -0.141 29.664 29.762 0.073 0.000 1.379 186 H HN 0.377 nan 8.280 nan 0.000 0.501 187 M N -0.418 119.230 119.600 0.080 0.000 2.086 187 M HA -0.189 4.287 4.480 -0.006 0.000 0.261 187 M C 2.529 178.827 176.300 -0.003 0.000 1.067 187 M CA 1.346 56.605 55.300 -0.069 0.000 1.116 187 M CB -0.147 32.243 32.600 -0.350 0.000 1.348 187 M HN 0.131 nan 8.290 nan 0.000 0.407 188 M N 0.209 119.788 119.600 -0.036 0.000 2.080 188 M HA -0.161 4.315 4.480 -0.006 0.000 0.260 188 M C 2.532 178.784 176.300 -0.080 0.000 1.068 188 M CA 2.072 57.307 55.300 -0.109 0.000 1.109 188 M CB -1.329 31.128 32.600 -0.239 0.000 1.342 188 M HN 0.391 nan 8.290 nan 0.000 0.405 189 A N -0.534 122.267 122.820 -0.032 0.000 1.877 189 A HA -0.247 4.069 4.320 -0.006 0.000 0.216 189 A C 2.108 179.701 177.584 0.015 0.000 1.186 189 A CA 2.028 54.057 52.037 -0.014 0.000 0.620 189 A CB -0.922 18.075 19.000 -0.004 0.000 0.822 189 A HN 0.639 nan 8.150 nan 0.000 0.443 190 Q N -1.342 118.493 119.800 0.058 0.000 2.096 190 Q HA -0.290 4.046 4.340 -0.006 0.000 0.204 190 Q C 2.190 178.222 176.000 0.053 0.000 0.982 190 Q CA 1.972 57.821 55.803 0.078 0.000 0.850 190 Q CB -0.148 28.676 28.738 0.144 0.000 0.901 190 Q HN 0.626 nan 8.270 nan 0.000 0.422 191 Q N -0.789 119.043 119.800 0.053 0.000 2.224 191 Q HA -0.061 4.275 4.340 -0.006 0.000 0.203 191 Q C 1.329 177.317 176.000 -0.019 0.000 0.970 191 Q CA 1.241 57.055 55.803 0.018 0.000 0.865 191 Q CB 0.116 28.858 28.738 0.007 0.000 0.922 191 Q HN 0.446 nan 8.270 nan 0.000 0.445 192 C N 0.572 119.853 119.300 -0.031 0.000 2.974 192 C HA 0.176 4.632 4.460 -0.006 0.000 0.282 192 C C -0.436 174.538 174.990 -0.027 0.000 1.292 192 C CA -0.530 58.463 59.018 -0.043 0.000 1.710 192 C CB -0.638 27.059 27.740 -0.072 0.000 2.036 192 C HN 0.458 nan 8.230 nan 0.000 0.629 193 D N 1.080 121.473 120.400 -0.013 0.000 2.699 193 D HA -0.144 4.492 4.640 -0.006 0.000 0.239 193 D C -0.409 175.887 176.300 -0.006 0.000 1.136 193 D CA 0.890 54.886 54.000 -0.006 0.000 0.668 193 D CB -1.147 39.648 40.800 -0.009 0.000 1.060 193 D HN 0.465 nan 8.370 nan 0.000 0.429 194 L N -0.203 121.017 121.223 -0.004 0.000 2.341 194 L HA 0.385 4.721 4.340 -0.006 0.000 0.267 194 L C 0.872 177.748 176.870 0.009 0.000 1.009 194 L CA -0.979 53.859 54.840 -0.003 0.000 0.819 194 L CB 1.953 44.003 42.059 -0.014 0.000 1.323 194 L HN -0.229 nan 8.230 nan 0.000 0.425 195 E N 1.065 121.273 120.200 0.014 0.000 2.349 195 E HA 0.269 4.615 4.350 -0.006 0.000 0.265 195 E C -0.693 175.914 176.600 0.011 0.000 1.064 195 E CA -0.395 56.017 56.400 0.021 0.000 0.886 195 E CB 2.091 31.807 29.700 0.027 0.000 1.036 195 E HN 0.356 nan 8.360 nan 0.000 0.413 196 V N -0.199 119.708 119.914 -0.011 0.000 2.686 196 V HA 0.605 4.722 4.120 -0.006 0.000 0.295 196 V C 0.649 176.751 176.094 0.013 0.000 1.055 196 V CA 0.166 62.431 62.300 -0.058 0.000 1.050 196 V CB 1.027 32.697 31.823 -0.255 0.000 0.984 196 V HN 0.705 nan 8.190 nan 0.000 0.482 197 G N 2.760 111.592 108.800 0.053 0.000 3.434 197 G HA2 0.403 4.359 3.960 -0.006 0.000 0.197 197 G HA3 0.403 4.359 3.960 -0.006 0.000 0.197 197 G C -0.647 174.321 174.900 0.114 0.000 1.559 197 G CA -0.294 44.863 45.100 0.094 0.000 0.852 197 G HN 0.702 nan 8.290 nan 0.000 0.682 198 D N -0.500 119.985 120.400 0.142 0.000 2.272 198 D HA 0.510 5.146 4.640 -0.006 0.000 0.247 198 D C -1.520 174.925 176.300 0.242 0.000 0.990 198 D CA -0.211 53.883 54.000 0.157 0.000 0.931 198 D CB 2.401 43.251 40.800 0.083 0.000 1.195 198 D HN 0.049 nan 8.370 nan 0.000 0.477 199 F N 1.694 121.723 119.950 0.132 0.000 2.445 199 F HA 0.350 4.873 4.527 -0.007 0.000 0.348 199 F C -1.250 174.670 175.800 0.200 0.000 1.125 199 F CA -0.882 57.211 58.000 0.155 0.000 0.983 199 F CB 0.841 39.942 39.000 0.169 0.000 1.198 199 F HN -0.043 nan 8.300 nan 0.000 0.436 200 V N 6.404 126.052 119.914 -0.443 0.000 2.394 200 V HA 0.155 4.271 4.120 -0.006 0.000 0.282 200 V C -0.920 174.787 176.094 -0.645 0.000 1.031 200 V CA -0.668 61.380 62.300 -0.419 0.000 0.881 200 V CB 1.126 32.795 31.823 -0.257 0.000 0.982 200 V HN 0.812 nan 8.190 nan 0.000 0.451 201 W N 4.571 125.511 121.300 -0.599 0.000 2.391 201 W HA 0.632 5.290 4.660 -0.004 0.000 0.311 201 W C -0.178 176.195 176.519 -0.243 0.000 1.087 201 W CA -0.139 56.947 57.345 -0.433 0.000 1.209 201 W CB 1.524 30.892 29.460 -0.153 0.000 1.273 201 W HN 0.538 nan 8.180 nan 0.000 0.482 202 T N 5.206 119.103 114.554 -1.095 0.000 2.809 202 T HA 0.616 4.963 4.350 -0.006 0.000 0.284 202 T C -0.070 173.664 174.700 -1.609 0.000 0.992 202 T CA -0.487 60.998 62.100 -1.024 0.000 0.957 202 T CB 1.218 69.775 68.868 -0.519 0.000 0.942 202 T HN 0.586 nan 8.240 nan 0.000 0.439 203 G N 0.980 108.865 108.800 -1.526 0.000 2.473 203 G HA2 0.664 4.620 3.960 -0.006 0.000 0.321 203 G HA3 0.664 4.620 3.960 -0.006 0.000 0.321 203 G C 0.417 174.883 174.900 -0.722 0.000 1.200 203 G CA -0.520 43.867 45.100 -1.188 0.000 0.963 203 G HN 0.783 nan 8.290 nan 0.000 0.483 204 G N -0.688 107.808 108.800 -0.507 0.000 2.756 204 G HA2 0.199 4.155 3.960 -0.006 0.000 0.203 204 G HA3 0.199 4.155 3.960 -0.006 0.000 0.203 204 G C -0.151 174.826 174.900 0.128 0.000 2.015 204 G CA 0.093 45.026 45.100 -0.279 0.000 0.835 204 G HN 0.560 nan 8.290 nan 0.000 0.648 205 D N 1.788 122.419 120.400 0.386 0.000 2.383 205 D HA 0.260 4.896 4.640 -0.006 0.000 0.245 205 D C -0.386 176.112 176.300 0.330 0.000 1.263 205 D CA 0.105 54.350 54.000 0.408 0.000 0.936 205 D CB -0.085 40.917 40.800 0.337 0.000 1.053 205 D HN -0.002 nan 8.370 nan 0.000 0.507 206 T N 4.499 119.194 114.554 0.236 0.000 2.743 206 T HA 0.440 4.786 4.350 -0.006 0.000 0.292 206 T C -0.167 174.581 174.700 0.080 0.000 0.972 206 T CA -0.610 61.561 62.100 0.117 0.000 0.967 206 T CB 0.607 69.564 68.868 0.148 0.000 0.926 206 T HN 0.499 nan 8.240 nan 0.000 0.459 207 H N 0.832 119.923 119.070 0.036 0.000 2.949 207 H HA 0.817 5.369 4.556 -0.006 0.000 0.356 207 H C -1.457 173.840 175.328 -0.052 0.000 1.212 207 H CA -1.459 54.559 56.048 -0.049 0.000 1.136 207 H CB 1.094 30.772 29.762 -0.141 0.000 1.869 207 H HN 0.391 nan 8.280 nan 0.000 0.556 208 L N 1.675 122.928 121.223 0.049 0.000 2.385 208 L HA 0.353 4.689 4.340 -0.006 0.000 0.273 208 L C -1.089 175.758 176.870 -0.039 0.000 0.990 208 L CA -0.974 53.903 54.840 0.062 0.000 0.821 208 L CB 1.552 43.637 42.059 0.042 0.000 1.279 208 L HN 0.607 nan 8.230 nan 0.000 0.412 209 Y N 1.020 121.324 120.300 0.006 0.000 2.425 209 Y HA -0.061 4.485 4.550 -0.007 0.000 0.331 209 Y C 1.754 177.547 175.900 -0.178 0.000 1.157 209 Y CA 0.579 58.571 58.100 -0.180 0.000 1.372 209 Y CB 1.477 39.623 38.460 -0.523 0.000 1.253 209 Y HN 0.758 nan 8.280 nan 0.000 0.536 210 S N 1.071 116.778 115.700 0.011 0.000 2.374 210 S HA -0.271 4.195 4.470 -0.006 0.000 0.227 210 S C 1.218 175.825 174.600 0.011 0.000 1.037 210 S CA 1.583 59.788 58.200 0.008 0.000 1.024 210 S CB -0.489 62.718 63.200 0.012 0.000 0.861 210 S HN 0.846 nan 8.310 nan 0.000 0.456 211 N N 0.984 119.676 118.700 -0.014 0.000 2.416 211 N HA -0.026 4.710 4.740 -0.006 0.000 0.215 211 N C -0.023 175.577 175.510 0.151 0.000 1.208 211 N CA 0.195 53.258 53.050 0.022 0.000 0.834 211 N CB -0.542 37.949 38.487 0.006 0.000 1.072 211 N HN 0.498 nan 8.380 nan 0.000 0.472 212 H N -0.674 118.359 119.070 -0.062 0.000 3.233 212 H HA 0.303 4.856 4.556 -0.005 0.000 0.263 212 H C 1.436 176.615 175.328 -0.248 0.000 1.168 212 H CA -0.437 55.472 56.048 -0.231 0.000 1.159 212 H CB 0.574 30.183 29.762 -0.254 0.000 1.593 212 H HN 0.036 nan 8.280 nan 0.000 0.580 213 M N 0.339 119.939 119.600 0.000 0.000 2.108 213 M HA -0.125 4.351 4.480 -0.006 0.000 0.261 213 M C 1.154 177.484 176.300 0.050 0.000 1.066 213 M CA 1.302 56.592 55.300 -0.016 0.000 1.107 213 M CB -0.463 32.188 32.600 0.085 0.000 1.356 213 M HN 0.151 nan 8.290 nan 0.000 0.406 214 D N 0.112 120.549 120.400 0.063 0.000 2.097 214 D HA -0.154 4.482 4.640 -0.006 0.000 0.195 214 D C 2.144 178.460 176.300 0.026 0.000 0.989 214 D CA 1.202 55.253 54.000 0.085 0.000 0.827 214 D CB -0.259 40.562 40.800 0.036 0.000 0.966 214 D HN 0.372 nan 8.370 nan 0.000 0.456 215 Q N -0.203 119.528 119.800 -0.116 0.000 2.084 215 Q HA -0.095 4.241 4.340 -0.006 0.000 0.202 215 Q C 2.282 178.267 176.000 -0.025 0.000 0.978 215 Q CA 1.982 57.684 55.803 -0.169 0.000 0.844 215 Q CB -0.556 27.810 28.738 -0.620 0.000 0.898 215 Q HN 0.469 nan 8.270 nan 0.000 0.426 216 T N -2.512 111.959 114.554 -0.138 0.000 2.777 216 T HA -0.190 4.156 4.350 -0.006 0.000 0.266 216 T C 1.429 176.103 174.700 -0.042 0.000 1.040 216 T CA 1.566 63.668 62.100 0.003 0.000 1.141 216 T CB -0.526 68.272 68.868 -0.117 0.000 0.868 216 T HN 0.375 nan 8.240 nan 0.000 0.444 217 H N 0.408 119.498 119.070 0.033 0.000 2.421 217 H HA 0.210 4.762 4.556 -0.008 0.000 0.298 217 H C 2.274 177.619 175.328 0.028 0.000 1.087 217 H CA 1.283 57.345 56.048 0.023 0.000 1.330 217 H CB -0.129 29.638 29.762 0.009 0.000 1.388 217 H HN 0.206 nan 8.280 nan 0.000 0.526 218 L N 0.340 121.648 121.223 0.142 0.000 2.027 218 L HA -0.219 4.117 4.340 -0.006 0.000 0.206 218 L C 2.444 179.357 176.870 0.073 0.000 1.074 218 L CA 1.408 56.306 54.840 0.097 0.000 0.745 218 L CB -0.210 41.903 42.059 0.090 0.000 0.898 218 L HN 0.354 nan 8.230 nan 0.000 0.433 219 Q N -0.637 119.229 119.800 0.110 0.000 2.079 219 Q HA -0.229 4.107 4.340 -0.006 0.000 0.200 219 Q C 2.078 178.093 176.000 0.026 0.000 0.974 219 Q CA 1.201 57.050 55.803 0.077 0.000 0.840 219 Q CB 0.034 28.877 28.738 0.174 0.000 0.898 219 Q HN 0.356 nan 8.270 nan 0.000 0.430 220 L N 0.427 121.675 121.223 0.042 0.000 2.450 220 L HA -0.094 4.242 4.340 -0.006 0.000 0.224 220 L C 2.036 178.918 176.870 0.020 0.000 1.149 220 L CA 1.360 56.214 54.840 0.024 0.000 0.816 220 L CB -0.506 41.573 42.059 0.033 0.000 0.932 220 L HN 0.141 nan 8.230 nan 0.000 0.449 221 S N -1.368 114.342 115.700 0.016 0.000 2.425 221 S HA 0.042 4.509 4.470 -0.006 0.000 0.225 221 S C 0.997 175.575 174.600 -0.037 0.000 1.024 221 S CA 0.145 58.347 58.200 0.004 0.000 0.951 221 S CB 0.030 63.238 63.200 0.014 0.000 0.796 221 S HN 0.304 nan 8.310 nan 0.000 0.498 222 R N 2.071 122.502 120.500 -0.114 0.000 2.641 222 R HA 0.232 4.568 4.340 -0.006 0.000 0.269 222 R C -0.026 176.197 176.300 -0.128 0.000 1.074 222 R CA 0.249 56.196 56.100 -0.255 0.000 1.133 222 R CB 0.318 30.188 30.300 -0.717 0.000 1.029 222 R HN 0.080 nan 8.270 nan 0.000 0.488 223 E N 3.993 124.178 120.200 -0.024 0.000 2.146 223 E HA 0.205 4.551 4.350 -0.006 0.000 0.282 223 E C -2.140 174.567 176.600 0.179 0.000 0.989 223 E CA -2.147 54.302 56.400 0.082 0.000 0.799 223 E CB 1.212 30.974 29.700 0.103 0.000 1.088 223 E HN 0.389 nan 8.360 nan 0.000 0.397 224 P HA -0.015 nan 4.420 nan 0.000 0.266 224 P C -0.181 177.204 177.300 0.142 0.000 1.193 224 P CA 0.230 63.417 63.100 0.145 0.000 0.770 224 P CB 0.892 32.658 31.700 0.110 0.000 0.836 225 R N 2.522 123.099 120.500 0.127 0.000 2.758 225 R HA 0.497 4.833 4.340 -0.006 0.000 0.265 225 R C -2.094 174.248 176.300 0.070 0.000 1.016 225 R CA -2.158 53.981 56.100 0.065 0.000 1.040 225 R CB -0.117 30.178 30.300 -0.008 0.000 1.152 225 R HN 0.402 nan 8.270 nan 0.000 0.503 226 P HA -0.008 nan 4.420 nan 0.000 0.264 226 P C -0.166 177.189 177.300 0.092 0.000 1.183 226 P CA 0.302 63.441 63.100 0.065 0.000 0.763 226 P CB 0.453 32.182 31.700 0.048 0.000 0.807 227 L N 5.159 126.441 121.223 0.099 0.000 2.426 227 L HA 0.203 4.539 4.340 -0.006 0.000 0.271 227 L C -1.231 175.713 176.870 0.123 0.000 1.169 227 L CA -1.670 53.240 54.840 0.118 0.000 0.836 227 L CB -0.101 42.019 42.059 0.102 0.000 1.112 227 L HN 0.323 nan 8.230 nan 0.000 0.465 228 P HA 0.105 nan 4.420 nan 0.000 0.277 228 P C -1.349 175.996 177.300 0.076 0.000 1.276 228 P CA -0.589 62.576 63.100 0.109 0.000 0.788 228 P CB 0.808 32.562 31.700 0.090 0.000 1.114 229 K N 0.709 121.119 120.400 0.016 0.000 2.323 229 K HA 0.347 4.663 4.320 -0.006 0.000 0.259 229 K C -0.824 175.702 176.600 -0.123 0.000 0.947 229 K CA -0.806 55.476 56.287 -0.008 0.000 0.819 229 K CB 0.933 33.435 32.500 0.004 0.000 1.109 229 K HN 0.331 nan 8.250 nan 0.000 0.429 230 L N 6.559 127.664 121.223 -0.197 0.000 2.281 230 L HA 0.397 4.734 4.340 -0.006 0.000 0.285 230 L C -1.126 175.592 176.870 -0.254 0.000 1.074 230 L CA -0.442 54.157 54.840 -0.401 0.000 0.817 230 L CB 0.829 42.462 42.059 -0.710 0.000 1.168 230 L HN 0.766 nan 8.230 nan 0.000 0.434 231 I N 6.286 126.734 120.570 -0.204 0.000 2.466 231 I HA 0.411 4.577 4.170 -0.006 0.000 0.289 231 I C -0.488 175.557 176.117 -0.121 0.000 1.026 231 I CA -0.587 60.637 61.300 -0.126 0.000 1.078 231 I CB 1.593 39.538 38.000 -0.092 0.000 1.249 231 I HN 0.428 nan 8.210 nan 0.000 0.429 232 I N 8.286 128.798 120.570 -0.096 0.000 2.297 232 I HA 0.268 4.434 4.170 -0.006 0.000 0.291 232 I C 0.842 176.882 176.117 -0.129 0.000 1.033 232 I CA -0.517 60.698 61.300 -0.141 0.000 1.253 232 I CB 0.846 38.811 38.000 -0.059 0.000 1.396 232 I HN 0.589 nan 8.210 nan 0.000 0.476 233 K N 5.280 125.581 120.400 -0.165 0.000 2.504 233 K HA 0.084 4.401 4.320 -0.006 0.000 0.195 233 K C 0.816 177.344 176.600 -0.119 0.000 1.036 233 K CA 0.444 56.657 56.287 -0.123 0.000 0.984 233 K CB 0.222 32.652 32.500 -0.117 0.000 0.788 233 K HN 0.517 nan 8.250 nan 0.000 0.488 234 R N 0.569 120.980 120.500 -0.149 0.000 2.817 234 R HA 0.253 4.589 4.340 -0.006 0.000 0.268 234 R C -1.373 174.835 176.300 -0.154 0.000 1.027 234 R CA -0.815 55.197 56.100 -0.148 0.000 0.928 234 R CB 1.507 31.700 30.300 -0.178 0.000 1.228 234 R HN -0.225 nan 8.270 nan 0.000 0.469 235 K N 2.935 123.240 120.400 -0.158 0.000 2.624 235 K HA 0.339 4.655 4.320 -0.006 0.000 0.200 235 K C -2.529 173.934 176.600 -0.229 0.000 1.036 235 K CA -1.741 54.451 56.287 -0.158 0.000 1.029 235 K CB 1.448 33.900 32.500 -0.081 0.000 1.317 235 K HN 0.448 nan 8.250 nan 0.000 0.555 236 P HA -0.032 nan 4.420 nan 0.000 0.270 236 P C 0.634 177.789 177.300 -0.241 0.000 1.221 236 P CA 0.086 62.941 63.100 -0.408 0.000 0.788 236 P CB 0.726 31.951 31.700 -0.792 0.000 0.904 237 E N 0.005 120.113 120.200 -0.153 0.000 2.208 237 E HA -0.049 4.297 4.350 -0.006 0.000 0.193 237 E C 0.125 176.690 176.600 -0.058 0.000 0.988 237 E CA 0.556 56.908 56.400 -0.080 0.000 0.828 237 E CB 0.191 29.867 29.700 -0.040 0.000 0.763 237 E HN 0.515 nan 8.360 nan 0.000 0.478 238 S N -1.540 114.117 115.700 -0.072 0.000 2.625 238 S HA 0.167 4.634 4.470 -0.006 0.000 0.271 238 S C 0.351 174.901 174.600 -0.084 0.000 1.161 238 S CA -0.809 57.358 58.200 -0.054 0.000 0.820 238 S CB 0.778 64.007 63.200 0.048 0.000 1.137 238 S HN 0.084 nan 8.310 nan 0.000 0.470 239 I N 0.224 120.674 120.570 -0.200 0.000 2.916 239 I HA 0.153 4.319 4.170 -0.006 0.000 0.267 239 I C 0.386 176.431 176.117 -0.120 0.000 1.263 239 I CA 1.143 62.366 61.300 -0.128 0.000 1.471 239 I CB -0.355 37.411 38.000 -0.391 0.000 1.089 239 I HN 0.639 nan 8.210 nan 0.000 0.468 240 F N -0.563 119.505 119.950 0.198 0.000 2.693 240 F HA 0.200 4.723 4.527 -0.006 0.000 0.303 240 F C 1.500 177.384 175.800 0.140 0.000 1.097 240 F CA -0.111 57.990 58.000 0.168 0.000 1.330 240 F CB -0.340 38.726 39.000 0.110 0.000 1.067 240 F HN 0.053 nan 8.300 nan 0.000 0.565 241 D N -1.183 119.338 120.400 0.203 0.000 2.395 241 D HA 0.018 4.654 4.640 -0.006 0.000 0.213 241 D C -0.012 176.287 176.300 -0.002 0.000 1.110 241 D CA 0.159 54.203 54.000 0.073 0.000 0.835 241 D CB 0.161 40.942 40.800 -0.031 0.000 0.965 241 D HN 0.152 nan 8.370 nan 0.000 0.505 242 Y N 1.276 121.629 120.300 0.089 0.000 2.397 242 Y HA 0.178 4.725 4.550 -0.006 0.000 0.335 242 Y C 1.203 177.177 175.900 0.124 0.000 1.213 242 Y CA 0.229 58.371 58.100 0.070 0.000 1.391 242 Y CB 0.749 39.308 38.460 0.165 0.000 1.293 242 Y HN -0.392 nan 8.280 nan 0.000 0.557 243 R N 1.869 122.497 120.500 0.214 0.000 2.803 243 R HA 0.212 4.548 4.340 -0.006 0.000 0.276 243 R C 0.354 176.813 176.300 0.264 0.000 0.978 243 R CA -0.852 55.387 56.100 0.231 0.000 0.939 243 R CB 1.009 31.387 30.300 0.130 0.000 1.179 243 R HN 0.727 nan 8.270 nan 0.000 0.472 244 F N 2.773 122.845 119.950 0.203 0.000 2.147 244 F HA -0.251 4.272 4.527 -0.007 0.000 0.301 244 F C 1.995 177.869 175.800 0.124 0.000 1.084 244 F CA 1.994 60.079 58.000 0.142 0.000 1.268 244 F CB 0.292 39.294 39.000 0.004 0.000 1.009 244 F HN 0.579 nan 8.300 nan 0.000 0.486 245 E N -0.532 119.722 120.200 0.089 0.000 2.274 245 E HA -0.188 4.158 4.350 -0.006 0.000 0.194 245 E C 1.504 177.997 176.600 -0.177 0.000 0.996 245 E CA 1.120 57.501 56.400 -0.032 0.000 0.840 245 E CB -0.880 28.857 29.700 0.061 0.000 0.772 245 E HN 0.445 nan 8.360 nan 0.000 0.491 246 D N 0.602 120.834 120.400 -0.280 0.000 2.221 246 D HA -0.073 4.563 4.640 -0.006 0.000 0.204 246 D C 0.083 176.004 176.300 -0.632 0.000 0.982 246 D CA 0.744 54.449 54.000 -0.492 0.000 0.857 246 D CB -0.181 40.223 40.800 -0.660 0.000 0.934 246 D HN 0.166 nan 8.370 nan 0.000 0.475 247 F N 0.741 120.550 119.950 -0.235 0.000 2.399 247 F HA 0.411 4.933 4.527 -0.007 0.000 0.334 247 F C 0.674 176.274 175.800 -0.334 0.000 1.097 247 F CA -0.555 57.259 58.000 -0.310 0.000 1.076 247 F CB 1.216 39.973 39.000 -0.405 0.000 1.162 247 F HN -0.367 nan 8.300 nan 0.000 0.495 248 E N 2.601 122.724 120.200 -0.129 0.000 2.304 248 E HA 0.428 4.774 4.350 -0.006 0.000 0.277 248 E C -1.529 174.948 176.600 -0.206 0.000 0.898 248 E CA -0.809 55.496 56.400 -0.159 0.000 0.764 248 E CB 3.275 32.902 29.700 -0.121 0.000 1.216 248 E HN 0.513 nan 8.360 nan 0.000 0.419 249 I N 2.235 122.675 120.570 -0.217 0.000 2.339 249 I HA 0.214 4.380 4.170 -0.006 0.000 0.290 249 I C -0.590 175.455 176.117 -0.121 0.000 0.994 249 I CA -0.123 61.024 61.300 -0.255 0.000 1.191 249 I CB 0.900 38.677 38.000 -0.372 0.000 1.343 249 I HN 0.489 nan 8.210 nan 0.000 0.458 250 E N 5.849 125.995 120.200 -0.090 0.000 2.195 250 E HA 0.523 4.869 4.350 -0.006 0.000 0.271 250 E C 0.354 176.965 176.600 0.018 0.000 0.923 250 E CA -0.314 56.070 56.400 -0.027 0.000 0.790 250 E CB 1.411 31.091 29.700 -0.033 0.000 1.155 250 E HN 0.916 nan 8.360 nan 0.000 0.402 251 G N 3.220 112.044 108.800 0.041 0.000 2.225 251 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.264 251 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.264 251 G C -0.891 174.081 174.900 0.121 0.000 1.060 251 G CA 0.557 45.691 45.100 0.058 0.000 0.833 251 G HN 0.455 nan 8.290 nan 0.000 0.498 252 Y N 1.077 121.356 120.300 -0.034 0.000 2.434 252 Y HA 0.576 5.127 4.550 0.003 0.000 0.341 252 Y C -0.409 175.466 175.900 -0.041 0.000 0.965 252 Y CA -2.078 56.001 58.100 -0.036 0.000 1.205 252 Y CB 1.522 39.954 38.460 -0.048 0.000 1.121 252 Y HN 0.109 nan 8.280 nan 0.000 0.507 253 D N 9.025 129.245 120.400 -0.300 0.000 2.434 253 D HA 0.309 4.945 4.640 -0.006 0.000 0.275 253 D C -2.998 173.035 176.300 -0.445 0.000 1.172 253 D CA -2.043 51.753 54.000 -0.339 0.000 0.916 253 D CB 1.128 41.822 40.800 -0.178 0.000 1.041 253 D HN 0.263 nan 8.370 nan 0.000 0.501 254 P HA 0.222 nan 4.420 nan 0.000 0.282 254 P C -0.000 177.137 177.300 -0.272 0.000 1.259 254 P CA -0.412 62.409 63.100 -0.466 0.000 0.826 254 P CB 1.375 32.681 31.700 -0.656 0.000 1.064 255 H N 0.587 119.574 119.070 -0.138 0.000 2.660 255 H HA 0.160 4.715 4.556 -0.001 0.000 0.374 255 H C -1.665 173.620 175.328 -0.072 0.000 1.291 255 H CA -1.003 55.000 56.048 -0.076 0.000 1.437 255 H CB -0.270 29.473 29.762 -0.033 0.000 1.509 255 H HN 0.357 nan 8.280 nan 0.000 0.614 256 P HA -0.028 nan 4.420 nan 0.000 0.266 256 P C 0.335 177.666 177.300 0.051 0.000 1.195 256 P CA -0.108 63.021 63.100 0.049 0.000 0.768 256 P CB 0.307 32.039 31.700 0.054 0.000 0.838 257 G N 2.992 111.814 108.800 0.036 0.000 2.484 257 G HA2 0.329 4.285 3.960 -0.006 0.000 0.235 257 G HA3 0.329 4.285 3.960 -0.006 0.000 0.235 257 G C -0.199 174.744 174.900 0.072 0.000 1.282 257 G CA -0.454 44.670 45.100 0.040 0.000 0.857 257 G HN 0.456 nan 8.290 nan 0.000 0.571 258 I N 1.222 121.848 120.570 0.093 0.000 2.509 258 I HA 0.347 4.513 4.170 -0.006 0.000 0.293 258 I C -0.405 175.821 176.117 0.183 0.000 1.020 258 I CA -1.130 60.265 61.300 0.158 0.000 1.088 258 I CB 2.298 40.466 38.000 0.280 0.000 1.267 258 I HN 0.157 nan 8.210 nan 0.000 0.430 259 K N 4.280 124.761 120.400 0.134 0.000 2.138 259 K HA 0.808 5.125 4.320 -0.006 0.000 0.263 259 K C -0.842 175.784 176.600 0.042 0.000 0.965 259 K CA -0.671 55.677 56.287 0.101 0.000 0.868 259 K CB 2.101 34.635 32.500 0.058 0.000 1.083 259 K HN 0.707 nan 8.250 nan 0.000 0.443 260 A N 4.171 126.991 122.820 0.000 0.000 2.357 260 A HA 0.528 4.844 4.320 -0.006 0.000 0.295 260 A C -2.361 175.185 177.584 -0.063 0.000 1.121 260 A CA -1.316 50.580 52.037 -0.235 0.000 0.742 260 A CB 0.742 19.308 19.000 -0.723 0.000 1.181 260 A HN 0.467 nan 8.150 nan 0.000 0.454 261 P HA 0.552 nan 4.420 nan 0.000 0.277 261 P C -0.406 176.963 177.300 0.115 0.000 1.271 261 P CA -0.219 62.914 63.100 0.054 0.000 0.795 261 P CB 1.227 32.946 31.700 0.031 0.000 1.101 262 V N -3.886 116.037 119.914 0.016 0.000 2.876 262 V HA 0.832 4.948 4.120 -0.006 0.000 0.312 262 V C -0.092 175.955 176.094 -0.077 0.000 1.085 262 V CA -1.337 60.925 62.300 -0.063 0.000 0.945 262 V CB 1.033 32.795 31.823 -0.103 0.000 1.017 262 V HN 0.805 nan 8.190 nan 0.000 0.428 263 A N 2.757 125.511 122.820 -0.110 0.000 2.296 263 A HA 0.850 5.167 4.320 -0.006 0.000 0.264 263 A C -0.416 177.128 177.584 -0.066 0.000 1.097 263 A CA -0.172 51.823 52.037 -0.069 0.000 0.811 263 A CB 0.597 19.563 19.000 -0.056 0.000 1.072 263 A HN 1.024 nan 8.150 nan 0.000 0.495 264 I N 0.000 120.543 120.570 -0.044 0.000 2.984 264 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 264 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 264 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494