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 2nwi_1_B DATA FIRST_RESID 1 DATA SEQUENCE LNAIHRILMT TDGSITAIIE AVTQKKVEVE TLEQKIIRAD RELAELLEID DATA SEQUENCE EGDEVNYRVV YLRANGEIYA KAISFTPLKR LENSFREDLX XXXXXXGKIM DATA SEQUENCE RKHNIEARRE IRWSRVEEAD LALAKELGIA DRRVISRNYN IIHRGKVLIN DATA SEQUENCE ITEFFPMERF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 177.008 176.870 0.229 0.000 1.165 1 L CA 0.000 54.952 54.840 0.187 0.000 0.813 1 L CB 0.000 42.127 42.059 0.114 0.000 0.961 2 N N 2.159 121.075 118.700 0.360 0.000 2.364 2 N HA 0.576 5.315 4.740 -0.001 0.000 0.264 2 N C 1.108 176.637 175.510 0.033 0.000 1.263 2 N CA 0.125 53.239 53.050 0.106 0.000 0.959 2 N CB 0.680 39.166 38.487 -0.001 0.000 1.204 2 N HN 0.513 nan 8.380 nan 0.000 0.550 3 A N -0.140 122.672 122.820 -0.013 0.000 1.933 3 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 3 A C 2.068 179.628 177.584 -0.041 0.000 1.175 3 A CA 1.188 53.216 52.037 -0.015 0.000 0.628 3 A CB -0.889 18.102 19.000 -0.015 0.000 0.814 3 A HN 0.650 nan 8.150 nan 0.000 0.444 4 I N -0.210 120.303 120.570 -0.095 0.000 2.179 4 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 4 I C 2.227 178.271 176.117 -0.122 0.000 1.088 4 I CA 1.857 63.088 61.300 -0.115 0.000 1.357 4 I CB -2.045 35.895 38.000 -0.100 0.000 1.051 4 I HN 0.491 nan 8.210 nan 0.000 0.409 5 H N 0.856 119.913 119.070 -0.021 0.000 2.352 5 H HA -0.126 4.429 4.556 -0.000 0.000 0.299 5 H C 2.447 177.752 175.328 -0.037 0.000 1.097 5 H CA 1.491 57.514 56.048 -0.041 0.000 1.311 5 H CB -0.039 29.736 29.762 0.023 0.000 1.377 5 H HN 0.307 nan 8.280 nan 0.000 0.504 6 R N 0.232 120.791 120.500 0.099 0.000 2.115 6 R HA -0.051 4.288 4.340 -0.001 0.000 0.230 6 R C 2.205 178.513 176.300 0.013 0.000 1.111 6 R CA 1.146 57.279 56.100 0.056 0.000 0.976 6 R CB -0.140 30.188 30.300 0.047 0.000 0.870 6 R HN 0.343 nan 8.270 nan 0.000 0.445 7 I N 1.054 121.613 120.570 -0.019 0.000 2.315 7 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 7 I C 2.144 178.218 176.117 -0.071 0.000 1.117 7 I CA 1.191 62.462 61.300 -0.047 0.000 1.404 7 I CB -0.130 37.831 38.000 -0.065 0.000 1.071 7 I HN 0.118 nan 8.210 nan 0.000 0.419 8 L N -0.536 120.625 121.223 -0.103 0.000 2.141 8 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 8 L C 2.551 179.429 176.870 0.012 0.000 1.094 8 L CA 0.900 55.661 54.840 -0.133 0.000 0.763 8 L CB -0.405 41.489 42.059 -0.275 0.000 0.908 8 L HN 0.288 nan 8.230 nan 0.000 0.437 9 M N -0.584 119.037 119.600 0.035 0.000 2.296 9 M HA -0.096 4.384 4.480 -0.001 0.000 0.265 9 M C 2.012 178.337 176.300 0.043 0.000 1.064 9 M CA 1.862 57.200 55.300 0.063 0.000 1.109 9 M CB -0.966 31.673 32.600 0.064 0.000 1.396 9 M HN 0.422 nan 8.290 nan 0.000 0.430 10 T N -5.712 108.850 114.554 0.014 0.000 3.004 10 T HA 0.097 4.446 4.350 -0.001 0.000 0.266 10 T C 0.903 175.588 174.700 -0.025 0.000 0.986 10 T CA -0.113 61.988 62.100 0.002 0.000 0.902 10 T CB 0.081 68.950 68.868 0.003 0.000 1.118 10 T HN 0.124 nan 8.240 nan 0.000 0.522 11 T N 3.145 117.672 114.554 -0.045 0.000 2.898 11 T HA 0.260 4.610 4.350 -0.001 0.000 0.301 11 T C 0.347 174.986 174.700 -0.102 0.000 1.049 11 T CA -0.013 62.044 62.100 -0.071 0.000 1.095 11 T CB 0.605 69.420 68.868 -0.089 0.000 0.976 11 T HN 0.432 nan 8.240 nan 0.000 0.539 12 D N 1.450 121.784 120.400 -0.110 0.000 2.440 12 D HA 0.222 4.861 4.640 -0.001 0.000 0.216 12 D C 0.859 177.060 176.300 -0.166 0.000 1.150 12 D CA -0.437 53.469 54.000 -0.156 0.000 0.832 12 D CB -0.247 40.488 40.800 -0.108 0.000 0.992 12 D HN 0.542 nan 8.370 nan 0.000 0.502 13 G N 0.090 108.809 108.800 -0.136 0.000 2.547 13 G HA2 0.328 4.288 3.960 -0.001 0.000 0.291 13 G HA3 0.328 4.288 3.960 -0.001 0.000 0.291 13 G C -0.274 174.548 174.900 -0.131 0.000 1.211 13 G CA -0.570 44.463 45.100 -0.113 0.000 0.950 13 G HN 0.137 nan 8.290 nan 0.000 0.504 14 S N -0.476 115.171 115.700 -0.088 0.000 2.544 14 S HA -0.020 4.450 4.470 -0.001 0.000 0.290 14 S C 1.566 176.131 174.600 -0.058 0.000 1.276 14 S CA -0.687 57.477 58.200 -0.060 0.000 1.075 14 S CB 0.001 63.185 63.200 -0.027 0.000 0.849 14 S HN 0.324 nan 8.310 nan 0.000 0.494 15 I N 5.217 125.768 120.570 -0.031 0.000 2.546 15 I HA -0.067 4.103 4.170 -0.001 0.000 0.255 15 I C 2.380 178.495 176.117 -0.003 0.000 1.163 15 I CA 1.012 62.292 61.300 -0.034 0.000 1.457 15 I CB -2.012 36.032 38.000 0.073 0.000 1.092 15 I HN 0.639 nan 8.210 nan 0.000 0.434 16 T N 1.455 116.026 114.554 0.028 0.000 2.777 16 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 16 T C 2.084 176.775 174.700 -0.014 0.000 1.040 16 T CA 1.473 63.586 62.100 0.021 0.000 1.141 16 T CB -0.153 68.734 68.868 0.032 0.000 0.868 16 T HN 0.437 nan 8.240 nan 0.000 0.444 17 A N 0.938 123.745 122.820 -0.022 0.000 1.972 17 A HA 0.014 4.334 4.320 -0.001 0.000 0.219 17 A C 2.253 179.810 177.584 -0.046 0.000 1.169 17 A CA 1.039 53.056 52.037 -0.034 0.000 0.635 17 A CB -0.686 18.294 19.000 -0.032 0.000 0.810 17 A HN 0.521 nan 8.150 nan 0.000 0.446 18 I N -0.430 120.108 120.570 -0.054 0.000 2.163 18 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 18 I C 2.284 178.379 176.117 -0.037 0.000 1.081 18 I CA 1.309 62.575 61.300 -0.056 0.000 1.353 18 I CB -0.359 37.581 38.000 -0.101 0.000 1.054 18 I HN 0.287 nan 8.210 nan 0.000 0.407 19 I N 0.691 121.241 120.570 -0.034 0.000 2.151 19 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 19 I C 2.473 178.473 176.117 -0.195 0.000 1.080 19 I CA 1.639 62.867 61.300 -0.119 0.000 1.339 19 I CB -0.470 37.474 38.000 -0.092 0.000 1.039 19 I HN 0.269 nan 8.210 nan 0.000 0.409 20 E N 0.804 120.932 120.200 -0.120 0.000 2.072 20 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 20 E C 2.369 178.913 176.600 -0.094 0.000 0.985 20 E CA 1.249 57.585 56.400 -0.106 0.000 0.801 20 E CB -0.187 29.474 29.700 -0.065 0.000 0.750 20 E HN 0.535 nan 8.360 nan 0.000 0.452 21 A N 0.926 123.702 122.820 -0.074 0.000 1.933 21 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 21 A C 2.453 179.998 177.584 -0.064 0.000 1.175 21 A CA 1.022 53.024 52.037 -0.059 0.000 0.628 21 A CB -0.425 18.549 19.000 -0.045 0.000 0.814 21 A HN 0.098 nan 8.150 nan 0.000 0.444 22 V N 0.200 120.066 119.914 -0.080 0.000 2.346 22 V HA -0.167 3.953 4.120 -0.001 0.000 0.244 22 V C 2.907 178.929 176.094 -0.119 0.000 1.037 22 V CA 2.321 64.575 62.300 -0.076 0.000 1.029 22 V CB -1.013 30.785 31.823 -0.041 0.000 0.663 22 V HN 0.813 nan 8.190 nan 0.000 0.454 23 T N -2.719 111.713 114.554 -0.203 0.000 3.067 23 T HA -0.068 4.281 4.350 -0.001 0.000 0.261 23 T C 1.026 175.656 174.700 -0.117 0.000 1.110 23 T CA 0.552 62.532 62.100 -0.200 0.000 1.113 23 T CB -0.209 68.454 68.868 -0.342 0.000 0.917 23 T HN 0.580 nan 8.240 nan 0.000 0.499 24 Q N 0.549 120.290 119.800 -0.099 0.000 2.461 24 Q HA -0.154 4.186 4.340 -0.001 0.000 0.273 24 Q C -0.697 175.264 176.000 -0.065 0.000 1.163 24 Q CA 0.647 56.409 55.803 -0.068 0.000 0.929 24 Q CB -1.049 27.660 28.738 -0.048 0.000 1.334 24 Q HN 0.492 nan 8.270 nan 0.000 0.499 25 K N 0.500 120.849 120.400 -0.086 0.000 2.395 25 K HA 0.467 4.786 4.320 -0.001 0.000 0.247 25 K C 0.011 176.569 176.600 -0.069 0.000 0.973 25 K CA -0.940 55.306 56.287 -0.068 0.000 0.828 25 K CB 1.285 33.745 32.500 -0.068 0.000 1.272 25 K HN -0.142 nan 8.250 nan 0.000 0.439 26 K N 1.138 121.512 120.400 -0.044 0.000 2.326 26 K HA 0.200 4.519 4.320 -0.001 0.000 0.275 26 K C -0.053 176.529 176.600 -0.030 0.000 1.018 26 K CA -0.445 55.822 56.287 -0.034 0.000 0.962 26 K CB 0.813 33.301 32.500 -0.019 0.000 0.953 26 K HN 0.270 nan 8.250 nan 0.000 0.475 27 V N 2.641 122.541 119.914 -0.023 0.000 2.555 27 V HA 0.023 4.143 4.120 -0.001 0.000 0.286 27 V C 0.623 176.728 176.094 0.018 0.000 1.044 27 V CA -0.074 62.225 62.300 -0.001 0.000 1.026 27 V CB 0.784 32.614 31.823 0.013 0.000 0.981 27 V HN 0.662 nan 8.190 nan 0.000 0.480 28 E N 3.821 124.042 120.200 0.035 0.000 2.158 28 E HA 0.510 4.860 4.350 -0.001 0.000 0.271 28 E C -1.371 175.267 176.600 0.063 0.000 0.911 28 E CA -0.591 55.833 56.400 0.040 0.000 0.767 28 E CB 1.842 31.565 29.700 0.038 0.000 1.120 28 E HN 0.487 nan 8.360 nan 0.000 0.405 29 V N 4.498 124.442 119.914 0.050 0.000 2.407 29 V HA 0.220 4.340 4.120 -0.001 0.000 0.278 29 V C -0.043 176.078 176.094 0.045 0.000 1.037 29 V CA -0.459 61.874 62.300 0.055 0.000 0.900 29 V CB 1.250 33.090 31.823 0.027 0.000 0.983 29 V HN 0.715 nan 8.190 nan 0.000 0.459 30 E N 3.195 123.436 120.200 0.068 0.000 2.151 30 E HA 0.398 4.747 4.350 -0.001 0.000 0.275 30 E C -0.721 175.857 176.600 -0.037 0.000 0.936 30 E CA -0.529 55.896 56.400 0.041 0.000 0.777 30 E CB 1.361 31.129 29.700 0.114 0.000 1.108 30 E HN 0.662 nan 8.360 nan 0.000 0.401 31 T N 5.562 120.078 114.554 -0.063 0.000 2.780 31 T HA 0.211 4.561 4.350 -0.001 0.000 0.294 31 T C 1.036 175.654 174.700 -0.138 0.000 0.949 31 T CA -0.268 61.762 62.100 -0.117 0.000 1.074 31 T CB 0.670 69.478 68.868 -0.100 0.000 0.910 31 T HN 0.511 nan 8.240 nan 0.000 0.501 32 L N 1.867 122.963 121.223 -0.211 0.000 2.425 32 L HA 0.333 4.673 4.340 -0.001 0.000 0.215 32 L C 0.952 177.728 176.870 -0.156 0.000 1.065 32 L CA 0.288 55.003 54.840 -0.208 0.000 0.842 32 L CB 0.101 41.953 42.059 -0.344 0.000 1.033 32 L HN 0.657 nan 8.230 nan 0.000 0.474 33 E N 0.042 120.129 120.200 -0.188 0.000 2.372 33 E HA 0.524 4.874 4.350 -0.001 0.000 0.279 33 E C -1.201 175.284 176.600 -0.192 0.000 0.946 33 E CA -0.844 55.468 56.400 -0.146 0.000 0.769 33 E CB 2.093 31.740 29.700 -0.088 0.000 1.230 33 E HN -0.056 nan 8.360 nan 0.000 0.442 34 Q N 1.824 121.558 119.800 -0.109 0.000 2.275 34 Q HA 0.425 4.764 4.340 -0.001 0.000 0.258 34 Q C -1.957 174.037 176.000 -0.010 0.000 0.960 34 Q CA -0.433 55.312 55.803 -0.097 0.000 0.801 34 Q CB 1.730 30.413 28.738 -0.092 0.000 1.302 34 Q HN 0.498 nan 8.270 nan 0.000 0.433 35 K N 3.430 123.862 120.400 0.054 0.000 2.502 35 K HA 0.527 4.847 4.320 -0.001 0.000 0.257 35 K C -0.954 175.712 176.600 0.110 0.000 0.938 35 K CA -0.870 55.476 56.287 0.098 0.000 0.819 35 K CB 1.633 34.232 32.500 0.165 0.000 1.333 35 K HN 0.547 nan 8.250 nan 0.000 0.434 36 I N 4.572 125.189 120.570 0.079 0.000 2.352 36 I HA 0.306 4.475 4.170 -0.001 0.000 0.290 36 I C 0.338 176.503 176.117 0.079 0.000 1.036 36 I CA -0.323 61.025 61.300 0.080 0.000 1.336 36 I CB -0.144 37.889 38.000 0.054 0.000 1.407 36 I HN 0.594 nan 8.210 nan 0.000 0.497 37 I N 4.350 124.977 120.570 0.095 0.000 2.957 37 I HA 0.623 4.792 4.170 -0.001 0.000 0.310 37 I C -0.148 176.001 176.117 0.054 0.000 1.063 37 I CA -1.107 60.230 61.300 0.062 0.000 1.033 37 I CB 1.962 39.989 38.000 0.046 0.000 1.230 37 I HN 0.300 nan 8.210 nan 0.000 0.447 38 R N 3.043 123.559 120.500 0.027 0.000 2.308 38 R HA 0.519 4.858 4.340 -0.001 0.000 0.305 38 R C -0.337 175.965 176.300 0.004 0.000 1.053 38 R CA -0.606 55.504 56.100 0.017 0.000 0.957 38 R CB 1.489 31.793 30.300 0.007 0.000 1.022 38 R HN 0.876 nan 8.270 nan 0.000 0.461 39 A N 3.433 126.254 122.820 0.002 0.000 2.522 39 A HA 0.052 4.372 4.320 -0.001 0.000 0.256 39 A C 0.279 177.841 177.584 -0.037 0.000 1.086 39 A CA -0.401 51.621 52.037 -0.026 0.000 0.763 39 A CB -0.218 18.769 19.000 -0.022 0.000 1.024 39 A HN 0.718 nan 8.150 nan 0.000 0.502 40 D N 1.735 122.101 120.400 -0.057 0.000 2.414 40 D HA 0.093 4.732 4.640 -0.001 0.000 0.259 40 D C 1.256 177.524 176.300 -0.054 0.000 1.269 40 D CA -0.319 53.650 54.000 -0.052 0.000 1.028 40 D CB 0.311 41.077 40.800 -0.056 0.000 1.093 40 D HN 0.515 nan 8.370 nan 0.000 0.545 41 R N -0.279 120.194 120.500 -0.044 0.000 2.080 41 R HA -0.232 4.107 4.340 -0.001 0.000 0.236 41 R C 2.086 178.357 176.300 -0.048 0.000 1.137 41 R CA 2.063 58.140 56.100 -0.038 0.000 0.943 41 R CB -0.388 29.894 30.300 -0.029 0.000 0.846 41 R HN 0.760 nan 8.270 nan 0.000 0.431 42 E N 0.206 120.372 120.200 -0.057 0.000 2.110 42 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 42 E C 2.011 178.555 176.600 -0.093 0.000 0.988 42 E CA 1.226 57.588 56.400 -0.063 0.000 0.804 42 E CB -0.259 29.406 29.700 -0.059 0.000 0.745 42 E HN 0.388 nan 8.360 nan 0.000 0.458 43 L N 1.143 122.287 121.223 -0.132 0.000 2.056 43 L HA 0.028 4.368 4.340 -0.001 0.000 0.207 43 L C 2.461 179.257 176.870 -0.123 0.000 1.078 43 L CA 1.962 56.684 54.840 -0.197 0.000 0.749 43 L CB -0.696 41.197 42.059 -0.277 0.000 0.901 43 L HN 0.252 nan 8.230 nan 0.000 0.433 44 A N -0.539 122.234 122.820 -0.079 0.000 1.908 44 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 44 A C 2.127 179.688 177.584 -0.038 0.000 1.181 44 A CA 2.036 54.045 52.037 -0.046 0.000 0.627 44 A CB -0.652 18.328 19.000 -0.033 0.000 0.818 44 A HN 0.630 nan 8.150 nan 0.000 0.445 45 E N -0.786 119.390 120.200 -0.040 0.000 2.031 45 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 45 E C 1.988 178.573 176.600 -0.026 0.000 0.994 45 E CA 1.252 57.635 56.400 -0.027 0.000 0.800 45 E CB -0.357 29.329 29.700 -0.024 0.000 0.752 45 E HN 0.497 nan 8.360 nan 0.000 0.447 46 L N 0.922 122.120 121.223 -0.042 0.000 2.079 46 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 46 L C 1.926 178.782 176.870 -0.024 0.000 1.081 46 L CA 1.632 56.451 54.840 -0.035 0.000 0.752 46 L CB -0.073 41.946 42.059 -0.066 0.000 0.896 46 L HN 0.092 nan 8.230 nan 0.000 0.433 47 L N -0.889 120.315 121.223 -0.031 0.000 2.607 47 L HA 0.129 4.469 4.340 -0.001 0.000 0.228 47 L C 0.292 177.162 176.870 0.001 0.000 1.123 47 L CA -0.026 54.810 54.840 -0.007 0.000 0.890 47 L CB -0.342 41.716 42.059 -0.002 0.000 1.103 47 L HN 0.261 nan 8.230 nan 0.000 0.468 48 E N 1.548 121.744 120.200 -0.006 0.000 2.252 48 E HA -0.221 4.129 4.350 -0.001 0.000 0.218 48 E C -0.267 176.332 176.600 -0.001 0.000 1.253 48 E CA 0.541 56.939 56.400 -0.003 0.000 0.705 48 E CB -1.594 28.106 29.700 0.001 0.000 1.172 48 E HN 0.668 nan 8.360 nan 0.000 0.369 49 I N -3.940 116.628 120.570 -0.004 0.000 3.466 49 I HA 0.544 4.714 4.170 -0.001 0.000 0.311 49 I C -0.385 175.729 176.117 -0.005 0.000 1.155 49 I CA -1.322 59.977 61.300 -0.000 0.000 0.959 49 I CB 1.885 39.889 38.000 0.006 0.000 1.332 49 I HN -0.304 nan 8.210 nan 0.000 0.483 50 D N 1.796 122.195 120.400 -0.002 0.000 2.225 50 D HA 0.174 4.814 4.640 -0.001 0.000 0.249 50 D C -0.441 175.854 176.300 -0.007 0.000 1.052 50 D CA -0.138 53.859 54.000 -0.005 0.000 0.909 50 D CB 1.518 42.317 40.800 -0.002 0.000 1.186 50 D HN 0.504 nan 8.370 nan 0.000 0.431 51 E N 0.016 120.209 120.200 -0.011 0.000 2.452 51 E HA 0.135 4.485 4.350 -0.001 0.000 0.261 51 E C 0.864 177.460 176.600 -0.008 0.000 0.987 51 E CA 0.556 56.948 56.400 -0.014 0.000 0.926 51 E CB 0.352 30.042 29.700 -0.016 0.000 0.934 51 E HN 0.726 nan 8.360 nan 0.000 0.452 52 G N 4.105 112.900 108.800 -0.007 0.000 2.199 52 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.254 52 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.254 52 G C -0.041 174.863 174.900 0.006 0.000 0.982 52 G CA 0.218 45.317 45.100 -0.001 0.000 0.632 52 G HN 0.622 nan 8.290 nan 0.000 0.529 53 D N 1.347 121.752 120.400 0.008 0.000 2.362 53 D HA 0.405 5.044 4.640 -0.001 0.000 0.242 53 D C 0.787 177.103 176.300 0.027 0.000 1.132 53 D CA 0.156 54.166 54.000 0.017 0.000 0.907 53 D CB 0.597 41.407 40.800 0.017 0.000 1.195 53 D HN 0.533 nan 8.370 nan 0.000 0.429 54 E N 0.112 120.333 120.200 0.036 0.000 2.313 54 E HA 0.372 4.721 4.350 -0.001 0.000 0.276 54 E C -0.693 175.949 176.600 0.070 0.000 1.031 54 E CA -0.437 55.992 56.400 0.049 0.000 0.857 54 E CB 1.321 31.048 29.700 0.045 0.000 1.040 54 E HN 0.047 nan 8.360 nan 0.000 0.408 55 V N 3.306 123.278 119.914 0.096 0.000 2.686 55 V HA 0.156 4.275 4.120 -0.001 0.000 0.306 55 V C -0.224 175.968 176.094 0.164 0.000 1.065 55 V CA -1.031 61.355 62.300 0.143 0.000 0.894 55 V CB 1.951 33.889 31.823 0.192 0.000 1.004 55 V HN 0.668 nan 8.190 nan 0.000 0.424 56 N N 2.950 121.736 118.700 0.143 0.000 2.411 56 N HA 0.156 4.895 4.740 -0.001 0.000 0.259 56 N C -1.562 174.015 175.510 0.112 0.000 1.103 56 N CA -0.201 52.913 53.050 0.107 0.000 0.954 56 N CB 0.666 39.186 38.487 0.056 0.000 1.085 56 N HN 0.732 nan 8.380 nan 0.000 0.485 57 Y N 4.634 124.904 120.300 -0.049 0.000 2.353 57 Y HA 0.358 4.908 4.550 -0.001 0.000 0.340 57 Y C -0.679 175.096 175.900 -0.209 0.000 0.972 57 Y CA -0.827 57.153 58.100 -0.201 0.000 1.157 57 Y CB 0.495 38.892 38.460 -0.105 0.000 1.157 57 Y HN 0.456 nan 8.280 nan 0.000 0.495 58 R N 5.220 125.275 120.500 -0.742 0.000 2.621 58 R HA 0.764 5.104 4.340 -0.001 0.000 0.292 58 R C -2.150 173.722 176.300 -0.714 0.000 0.969 58 R CA -0.781 54.951 56.100 -0.614 0.000 0.887 58 R CB 1.656 31.761 30.300 -0.326 0.000 1.180 58 R HN 0.580 nan 8.270 nan 0.000 0.450 59 V N 5.142 124.706 119.914 -0.584 0.000 2.487 59 V HA 0.533 4.653 4.120 -0.001 0.000 0.298 59 V C -0.302 175.593 176.094 -0.332 0.000 1.028 59 V CA -0.676 61.361 62.300 -0.438 0.000 0.860 59 V CB 1.589 33.169 31.823 -0.404 0.000 0.991 59 V HN 0.627 nan 8.190 nan 0.000 0.427 60 V N 1.852 121.606 119.914 -0.266 0.000 3.078 60 V HA 0.690 4.809 4.120 -0.001 0.000 0.311 60 V C -1.503 174.480 176.094 -0.187 0.000 1.138 60 V CA -0.997 61.169 62.300 -0.223 0.000 1.007 60 V CB 2.094 33.855 31.823 -0.103 0.000 1.045 60 V HN 0.677 nan 8.190 nan 0.000 0.432 61 Y N 1.931 122.243 120.300 0.021 0.000 2.361 61 Y HA 0.718 5.267 4.550 -0.001 0.000 0.332 61 Y C 0.073 176.018 175.900 0.076 0.000 1.101 61 Y CA -1.076 57.060 58.100 0.060 0.000 1.137 61 Y CB 1.943 40.434 38.460 0.052 0.000 1.207 61 Y HN 0.516 nan 8.280 nan 0.000 0.463 62 L N 4.883 126.289 121.223 0.304 0.000 2.265 62 L HA 0.567 4.907 4.340 -0.001 0.000 0.289 62 L C -0.215 176.794 176.870 0.232 0.000 1.033 62 L CA -0.578 54.399 54.840 0.228 0.000 0.814 62 L CB 0.750 42.943 42.059 0.223 0.000 1.203 62 L HN 0.590 nan 8.230 nan 0.000 0.423 63 R N 2.500 123.103 120.500 0.171 0.000 2.668 63 R HA 0.899 5.239 4.340 -0.001 0.000 0.279 63 R C -0.704 175.662 176.300 0.110 0.000 0.976 63 R CA -0.750 55.444 56.100 0.156 0.000 0.978 63 R CB 2.268 32.631 30.300 0.104 0.000 1.133 63 R HN 0.747 nan 8.270 nan 0.000 0.484 64 A N 1.823 124.718 122.820 0.126 0.000 2.517 64 A HA 0.442 4.762 4.320 -0.001 0.000 0.297 64 A C -0.166 177.454 177.584 0.060 0.000 1.050 64 A CA -0.439 51.592 52.037 -0.010 0.000 0.694 64 A CB 1.474 20.308 19.000 -0.277 0.000 1.277 64 A HN 0.822 nan 8.150 nan 0.000 0.400 65 N N 0.368 119.076 118.700 0.013 0.000 3.667 65 N HA -0.217 4.523 4.740 -0.001 0.000 0.216 65 N C 0.862 176.394 175.510 0.037 0.000 0.363 65 N CA 3.924 56.994 53.050 0.033 0.000 2.308 65 N CB -1.503 37.031 38.487 0.078 0.000 1.474 65 N HN 1.937 nan 8.380 nan 0.000 0.359 66 G N 0.527 109.357 108.800 0.051 0.000 4.818 66 G HA2 0.307 4.266 3.960 -0.001 0.000 0.253 66 G HA3 0.307 4.266 3.960 -0.001 0.000 0.253 66 G C -0.903 174.009 174.900 0.020 0.000 0.986 66 G CA 0.510 45.629 45.100 0.031 0.000 0.785 66 G HN 0.669 nan 8.290 nan 0.000 0.325 67 E N 0.437 120.667 120.200 0.050 0.000 2.207 67 E HA 0.604 4.953 4.350 -0.001 0.000 0.270 67 E C -0.634 175.975 176.600 0.014 0.000 0.927 67 E CA -1.156 55.228 56.400 -0.028 0.000 0.799 67 E CB 2.119 31.747 29.700 -0.120 0.000 1.172 67 E HN 0.063 nan 8.360 nan 0.000 0.404 68 I N 2.788 123.291 120.570 -0.112 0.000 2.505 68 I HA -0.037 4.133 4.170 -0.001 0.000 0.287 68 I C -0.130 175.946 176.117 -0.068 0.000 1.104 68 I CA 0.079 61.335 61.300 -0.075 0.000 1.387 68 I CB -0.057 37.773 38.000 -0.283 0.000 1.404 68 I HN 0.619 nan 8.210 nan 0.000 0.528 69 Y N 5.024 125.363 120.300 0.064 0.000 2.481 69 Y HA 0.472 5.022 4.550 -0.000 0.000 0.258 69 Y C 1.010 177.181 175.900 0.451 0.000 1.103 69 Y CA -0.020 58.167 58.100 0.145 0.000 1.287 69 Y CB 0.578 39.052 38.460 0.023 0.000 1.108 69 Y HN 0.627 nan 8.280 nan 0.000 0.529 70 A N 0.092 123.226 122.820 0.522 0.000 2.574 70 A HA 0.583 4.902 4.320 -0.001 0.000 0.297 70 A C -1.377 176.461 177.584 0.424 0.000 1.062 70 A CA -0.918 51.449 52.037 0.550 0.000 0.686 70 A CB 1.524 20.912 19.000 0.646 0.000 1.285 70 A HN -0.000 nan 8.150 nan 0.000 0.403 71 K N 1.036 121.675 120.400 0.398 0.000 2.244 71 K HA 0.773 5.093 4.320 -0.001 0.000 0.260 71 K C -0.800 175.976 176.600 0.293 0.000 0.951 71 K CA -0.331 56.177 56.287 0.368 0.000 0.826 71 K CB 1.689 34.400 32.500 0.353 0.000 1.108 71 K HN 1.190 nan 8.250 nan 0.000 0.433 72 A N 5.027 127.938 122.820 0.153 0.000 2.422 72 A HA 0.620 4.940 4.320 -0.001 0.000 0.302 72 A C -1.194 176.367 177.584 -0.039 0.000 1.041 72 A CA -0.836 51.241 52.037 0.066 0.000 0.708 72 A CB 0.726 19.756 19.000 0.049 0.000 1.257 72 A HN 0.721 nan 8.150 nan 0.000 0.414 73 I N 2.281 122.817 120.570 -0.057 0.000 2.436 73 I HA 0.488 4.657 4.170 -0.001 0.000 0.289 73 I C 0.320 176.280 176.117 -0.261 0.000 1.010 73 I CA -0.320 60.868 61.300 -0.185 0.000 1.098 73 I CB 2.252 40.241 38.000 -0.019 0.000 1.266 73 I HN 0.686 nan 8.210 nan 0.000 0.434 74 S N 5.355 120.804 115.700 -0.418 0.000 2.536 74 S HA 0.760 5.229 4.470 -0.001 0.000 0.298 74 S C -1.022 173.286 174.600 -0.486 0.000 1.083 74 S CA -0.652 57.354 58.200 -0.324 0.000 0.995 74 S CB 1.507 64.590 63.200 -0.196 0.000 1.058 74 S HN 0.321 nan 8.310 nan 0.000 0.488 75 F N 0.780 120.742 119.950 0.021 0.000 2.507 75 F HA 0.502 5.028 4.527 -0.001 0.000 0.328 75 F C 0.127 175.949 175.800 0.037 0.000 1.136 75 F CA -0.466 57.575 58.000 0.068 0.000 0.930 75 F CB 2.615 41.660 39.000 0.075 0.000 1.166 75 F HN 0.576 nan 8.300 nan 0.000 0.436 76 T N 4.373 119.043 114.554 0.194 0.000 2.833 76 T HA 0.347 4.697 4.350 -0.001 0.000 0.297 76 T C -2.839 171.944 174.700 0.137 0.000 1.015 76 T CA -1.801 60.386 62.100 0.144 0.000 0.963 76 T CB 1.432 70.374 68.868 0.123 0.000 0.955 76 T HN 0.081 nan 8.240 nan 0.000 0.449 77 P HA 0.193 nan 4.420 nan 0.000 0.267 77 P C 0.906 178.254 177.300 0.081 0.000 1.209 77 P CA -0.283 62.869 63.100 0.087 0.000 0.763 77 P CB 0.610 32.346 31.700 0.061 0.000 0.816 78 L N 2.924 124.193 121.223 0.077 0.000 2.093 78 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 78 L C 2.249 179.154 176.870 0.058 0.000 1.085 78 L CA 1.564 56.447 54.840 0.073 0.000 0.755 78 L CB -0.627 41.470 42.059 0.063 0.000 0.904 78 L HN 0.464 nan 8.230 nan 0.000 0.435 79 K N 0.451 120.877 120.400 0.045 0.000 2.286 79 K HA -0.225 4.095 4.320 -0.001 0.000 0.203 79 K C 2.072 178.688 176.600 0.026 0.000 1.045 79 K CA 1.302 57.608 56.287 0.032 0.000 0.935 79 K CB 0.041 32.556 32.500 0.026 0.000 0.737 79 K HN 0.081 nan 8.250 nan 0.000 0.460 80 R N -0.369 120.147 120.500 0.026 0.000 2.334 80 R HA 0.128 4.467 4.340 -0.001 0.000 0.212 80 R C -0.658 175.623 176.300 -0.033 0.000 0.897 80 R CA -0.173 55.930 56.100 0.005 0.000 1.056 80 R CB 0.402 30.706 30.300 0.007 0.000 1.046 80 R HN -0.040 nan 8.270 nan 0.000 0.513 81 L N 1.723 122.949 121.223 0.005 0.000 2.326 81 L HA 0.241 4.580 4.340 -0.001 0.000 0.278 81 L C 0.032 176.915 176.870 0.023 0.000 1.092 81 L CA -0.024 54.824 54.840 0.014 0.000 0.810 81 L CB 1.390 43.561 42.059 0.185 0.000 1.153 81 L HN 0.085 nan 8.230 nan 0.000 0.439 82 E N 2.371 122.566 120.200 -0.009 0.000 2.366 82 E HA 0.078 4.428 4.350 -0.001 0.000 0.266 82 E C 0.537 177.216 176.600 0.131 0.000 1.051 82 E CA -0.382 56.054 56.400 0.061 0.000 0.884 82 E CB 0.706 30.442 29.700 0.060 0.000 1.006 82 E HN 0.437 nan 8.360 nan 0.000 0.417 83 N N 1.314 120.078 118.700 0.106 0.000 2.137 83 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 83 N C 1.821 177.402 175.510 0.118 0.000 1.017 83 N CA 1.767 54.876 53.050 0.099 0.000 0.859 83 N CB -0.056 38.474 38.487 0.073 0.000 1.002 83 N HN 0.466 nan 8.380 nan 0.000 0.428 84 S N 0.525 116.322 115.700 0.162 0.000 2.348 84 S HA -0.144 4.326 4.470 -0.001 0.000 0.221 84 S C 1.997 176.707 174.600 0.183 0.000 1.033 84 S CA 0.678 59.005 58.200 0.212 0.000 1.010 84 S CB -1.103 62.300 63.200 0.338 0.000 0.891 84 S HN 0.376 nan 8.310 nan 0.000 0.442 85 F N 2.812 122.739 119.950 -0.039 0.000 2.161 85 F HA -0.034 4.492 4.527 -0.001 0.000 0.300 85 F C 2.750 178.469 175.800 -0.135 0.000 1.089 85 F CA 1.616 59.449 58.000 -0.280 0.000 1.282 85 F CB -0.188 38.635 39.000 -0.296 0.000 1.010 85 F HN 0.104 nan 8.300 nan 0.000 0.485 86 R N 0.527 121.131 120.500 0.173 0.000 2.073 86 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 86 R C 2.118 178.418 176.300 0.001 0.000 1.134 86 R CA 2.014 58.173 56.100 0.099 0.000 0.952 86 R CB -0.337 30.028 30.300 0.108 0.000 0.850 86 R HN 0.386 nan 8.270 nan 0.000 0.433 87 E N -0.076 120.128 120.200 0.006 0.000 2.204 87 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 87 E C 1.299 177.867 176.600 -0.053 0.000 0.989 87 E CA 1.018 57.412 56.400 -0.009 0.000 0.824 87 E CB 0.060 29.770 29.700 0.016 0.000 0.756 87 E HN 0.398 nan 8.360 nan 0.000 0.477 88 D N 0.346 120.680 120.400 -0.110 0.000 2.234 88 D HA -0.026 4.614 4.640 -0.001 0.000 0.205 88 D C 0.864 177.037 176.300 -0.212 0.000 0.962 88 D CA 0.413 54.314 54.000 -0.165 0.000 0.855 88 D CB 0.101 40.755 40.800 -0.242 0.000 0.951 88 D HN 0.054 nan 8.370 nan 0.000 0.500 98 K N 0.479 120.883 120.400 0.007 0.000 2.097 98 K HA 0.223 4.543 4.320 -0.001 0.000 0.205 98 K C 2.153 178.754 176.600 0.000 0.000 1.050 98 K CA 1.095 57.384 56.287 0.004 0.000 0.938 98 K CB -0.189 32.307 32.500 -0.007 0.000 0.718 98 K HN 0.389 nan 8.250 nan 0.000 0.442 99 I N 0.649 121.183 120.570 -0.060 0.000 2.567 99 I HA -0.273 3.897 4.170 -0.001 0.000 0.257 99 I C 2.054 178.187 176.117 0.027 0.000 1.184 99 I CA 0.949 62.169 61.300 -0.134 0.000 1.451 99 I CB -0.149 37.549 38.000 -0.504 0.000 1.089 99 I HN 0.249 nan 8.210 nan 0.000 0.441 100 M N -0.456 119.196 119.600 0.086 0.000 2.429 100 M HA -0.006 4.474 4.480 -0.001 0.000 0.265 100 M C 2.363 178.735 176.300 0.120 0.000 1.120 100 M CA 1.108 56.494 55.300 0.143 0.000 1.173 100 M CB -0.421 32.251 32.600 0.119 0.000 1.343 100 M HN 0.072 nan 8.290 nan 0.000 0.464 101 R N 0.579 121.130 120.500 0.085 0.000 2.115 101 R HA -0.063 4.277 4.340 -0.001 0.000 0.230 101 R C 2.202 178.549 176.300 0.079 0.000 1.111 101 R CA 1.046 57.186 56.100 0.067 0.000 0.976 101 R CB -0.133 30.193 30.300 0.043 0.000 0.870 101 R HN 0.310 nan 8.270 nan 0.000 0.445 102 K N -0.342 120.122 120.400 0.106 0.000 2.097 102 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 102 K C 1.362 178.035 176.600 0.121 0.000 1.050 102 K CA 1.027 57.382 56.287 0.113 0.000 0.938 102 K CB 0.063 32.656 32.500 0.154 0.000 0.718 102 K HN 0.430 nan 8.250 nan 0.000 0.442 103 H N -0.049 119.053 119.070 0.054 0.000 2.529 103 H HA 0.092 4.648 4.556 -0.001 0.000 0.277 103 H C -0.210 175.147 175.328 0.048 0.000 1.004 103 H CA -0.226 55.863 56.048 0.069 0.000 1.167 103 H CB 0.433 30.278 29.762 0.139 0.000 1.445 103 H HN 0.148 nan 8.280 nan 0.000 0.554 104 N N 1.065 119.839 118.700 0.123 0.000 2.725 104 N HA -0.176 4.563 4.740 -0.001 0.000 0.251 104 N C -0.511 175.047 175.510 0.080 0.000 1.031 104 N CA 0.475 53.573 53.050 0.079 0.000 0.720 104 N CB -1.780 36.738 38.487 0.052 0.000 0.930 104 N HN 0.453 nan 8.380 nan 0.000 0.543 105 I N 0.736 121.352 120.570 0.076 0.000 2.533 105 I HA -0.012 4.158 4.170 -0.001 0.000 0.284 105 I C 0.924 177.066 176.117 0.041 0.000 1.109 105 I CA 0.171 61.472 61.300 0.001 0.000 1.412 105 I CB 0.450 38.383 38.000 -0.112 0.000 1.396 105 I HN 0.013 nan 8.210 nan 0.000 0.543 106 E N 5.879 126.141 120.200 0.104 0.000 2.227 106 E HA 0.680 5.029 4.350 -0.001 0.000 0.282 106 E C -0.485 176.235 176.600 0.200 0.000 1.015 106 E CA -0.482 55.992 56.400 0.124 0.000 0.823 106 E CB 1.694 31.459 29.700 0.108 0.000 1.081 106 E HN 0.736 nan 8.360 nan 0.000 0.396 107 A N 3.056 125.949 122.820 0.123 0.000 2.581 107 A HA 0.688 5.007 4.320 -0.001 0.000 0.290 107 A C -1.221 176.405 177.584 0.069 0.000 1.119 107 A CA -1.000 51.112 52.037 0.124 0.000 0.670 107 A CB 1.483 20.549 19.000 0.109 0.000 1.280 107 A HN 0.701 nan 8.150 nan 0.000 0.425 108 R N -0.058 120.478 120.500 0.061 0.000 2.888 108 R HA 0.850 5.189 4.340 -0.001 0.000 0.266 108 R C -0.750 175.580 176.300 0.049 0.000 1.020 108 R CA -0.870 55.253 56.100 0.040 0.000 0.963 108 R CB 1.725 32.040 30.300 0.026 0.000 1.197 108 R HN 0.668 nan 8.270 nan 0.000 0.481 109 R N 0.633 121.149 120.500 0.027 0.000 2.445 109 R HA 0.198 4.538 4.340 -0.001 0.000 0.308 109 R C -1.145 175.170 176.300 0.026 0.000 0.961 109 R CA -0.487 55.632 56.100 0.031 0.000 0.862 109 R CB 1.773 32.039 30.300 -0.058 0.000 1.144 109 R HN 0.771 nan 8.270 nan 0.000 0.447 110 E N 5.408 125.648 120.200 0.067 0.000 2.207 110 E HA 0.191 4.541 4.350 -0.001 0.000 0.250 110 E C -0.519 176.120 176.600 0.065 0.000 0.890 110 E CA -0.677 55.753 56.400 0.050 0.000 0.749 110 E CB 0.753 30.484 29.700 0.051 0.000 1.193 110 E HN 0.429 nan 8.360 nan 0.000 0.423 111 I N 4.717 125.302 120.570 0.025 0.000 2.494 111 I HA 0.063 4.233 4.170 -0.001 0.000 0.289 111 I C 1.444 177.565 176.117 0.008 0.000 1.106 111 I CA 0.528 61.836 61.300 0.013 0.000 1.369 111 I CB 0.337 38.322 38.000 -0.026 0.000 1.410 111 I HN 0.598 nan 8.210 nan 0.000 0.523 112 R N 6.063 126.537 120.500 -0.044 0.000 2.093 112 R HA 0.047 4.386 4.340 -0.001 0.000 0.224 112 R C -0.130 176.259 176.300 0.148 0.000 1.101 112 R CA 1.129 57.234 56.100 0.009 0.000 0.979 112 R CB 0.327 30.606 30.300 -0.035 0.000 0.877 112 R HN 0.799 nan 8.270 nan 0.000 0.441 113 W N -1.190 120.131 121.300 0.035 0.000 3.057 113 W HA 0.436 5.096 4.660 -0.001 0.000 0.328 113 W C -1.608 174.919 176.519 0.015 0.000 1.232 113 W CA -0.970 56.386 57.345 0.019 0.000 1.187 113 W CB 0.539 30.003 29.460 0.006 0.000 1.417 113 W HN -0.121 nan 8.180 nan 0.000 0.569 114 S N 1.269 117.219 115.700 0.417 0.000 2.541 114 S HA 0.894 5.364 4.470 -0.001 0.000 0.271 114 S C -1.016 173.769 174.600 0.308 0.000 1.133 114 S CA -1.078 57.310 58.200 0.313 0.000 0.876 114 S CB 2.989 66.268 63.200 0.132 0.000 1.105 114 S HN 0.898 nan 8.310 nan 0.000 0.470 115 R N 0.078 120.736 120.500 0.262 0.000 2.663 115 R HA 0.704 5.043 4.340 -0.001 0.000 0.267 115 R C -2.010 174.362 176.300 0.119 0.000 1.038 115 R CA -1.098 55.097 56.100 0.159 0.000 0.886 115 R CB 0.931 31.297 30.300 0.111 0.000 1.249 115 R HN 0.450 nan 8.270 nan 0.000 0.463 116 V N 1.491 121.451 119.914 0.077 0.000 2.481 116 V HA 0.474 4.594 4.120 -0.001 0.000 0.286 116 V C 0.009 176.135 176.094 0.053 0.000 1.042 116 V CA -0.179 62.156 62.300 0.059 0.000 0.928 116 V CB 1.049 32.889 31.823 0.029 0.000 0.986 116 V HN 0.934 nan 8.190 nan 0.000 0.462 117 E N 2.281 122.519 120.200 0.064 0.000 2.423 117 E HA 0.501 4.851 4.350 -0.001 0.000 0.280 117 E C -1.340 175.296 176.600 0.060 0.000 1.030 117 E CA -1.004 55.431 56.400 0.057 0.000 0.812 117 E CB 1.915 31.658 29.700 0.071 0.000 1.313 117 E HN 0.523 nan 8.360 nan 0.000 0.456 118 E N 0.368 120.594 120.200 0.043 0.000 2.194 118 E HA 0.479 4.829 4.350 -0.001 0.000 0.284 118 E C -0.864 175.763 176.600 0.044 0.000 1.035 118 E CA 0.464 56.887 56.400 0.038 0.000 0.836 118 E CB 1.102 30.815 29.700 0.022 0.000 1.070 118 E HN 0.799 nan 8.360 nan 0.000 0.401 119 A N 4.308 127.158 122.820 0.050 0.000 3.040 119 A HA -0.130 4.190 4.320 -0.001 0.000 0.279 119 A C -0.227 177.360 177.584 0.004 0.000 1.380 119 A CA 0.296 52.350 52.037 0.029 0.000 0.734 119 A CB -1.905 17.118 19.000 0.039 0.000 1.061 119 A HN 0.762 nan 8.150 nan 0.000 0.446 120 D N 0.476 120.870 120.400 -0.010 0.000 2.548 120 D HA 0.047 4.687 4.640 -0.001 0.000 0.231 120 D C 1.201 177.489 176.300 -0.021 0.000 1.142 120 D CA 0.104 54.094 54.000 -0.017 0.000 0.866 120 D CB 0.613 41.398 40.800 -0.026 0.000 1.190 120 D HN 0.537 nan 8.370 nan 0.000 0.469 121 L N 2.498 123.713 121.223 -0.013 0.000 2.127 121 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 121 L C 2.460 179.320 176.870 -0.016 0.000 1.089 121 L CA 2.013 56.846 54.840 -0.011 0.000 0.757 121 L CB -1.146 40.908 42.059 -0.007 0.000 0.899 121 L HN 0.661 nan 8.230 nan 0.000 0.434 122 A N -0.845 121.963 122.820 -0.020 0.000 1.845 122 A HA -0.225 4.095 4.320 -0.001 0.000 0.215 122 A C 2.226 179.792 177.584 -0.029 0.000 1.195 122 A CA 1.902 53.926 52.037 -0.021 0.000 0.616 122 A CB -1.043 17.943 19.000 -0.023 0.000 0.832 122 A HN 0.402 nan 8.150 nan 0.000 0.443 123 L N -0.140 121.050 121.223 -0.056 0.000 2.042 123 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 123 L C 2.701 179.547 176.870 -0.040 0.000 1.076 123 L CA 2.269 57.062 54.840 -0.077 0.000 0.749 123 L CB -0.886 41.078 42.059 -0.159 0.000 0.893 123 L HN 0.383 nan 8.230 nan 0.000 0.432 124 A N -0.662 122.141 122.820 -0.028 0.000 1.883 124 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 124 A C 2.358 179.932 177.584 -0.018 0.000 1.186 124 A CA 2.160 54.188 52.037 -0.015 0.000 0.624 124 A CB -0.523 18.472 19.000 -0.008 0.000 0.822 124 A HN 0.524 nan 8.150 nan 0.000 0.444 125 K N -0.850 119.541 120.400 -0.016 0.000 2.062 125 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 125 K C 2.154 178.744 176.600 -0.017 0.000 1.051 125 K CA 1.246 57.524 56.287 -0.015 0.000 0.941 125 K CB -0.183 32.311 32.500 -0.009 0.000 0.719 125 K HN 0.718 nan 8.250 nan 0.000 0.440 126 E N 1.458 121.654 120.200 -0.006 0.000 2.033 126 E HA -0.221 4.128 4.350 -0.001 0.000 0.199 126 E C 1.932 178.506 176.600 -0.044 0.000 1.011 126 E CA 1.308 57.715 56.400 0.012 0.000 0.815 126 E CB -0.089 29.644 29.700 0.056 0.000 0.755 126 E HN 0.198 nan 8.360 nan 0.000 0.451 127 L N -0.401 120.790 121.223 -0.052 0.000 2.275 127 L HA 0.009 4.349 4.340 -0.001 0.000 0.215 127 L C 1.447 178.252 176.870 -0.108 0.000 1.119 127 L CA 0.550 55.328 54.840 -0.102 0.000 0.790 127 L CB -0.391 41.644 42.059 -0.041 0.000 0.919 127 L HN 0.528 nan 8.230 nan 0.000 0.443 128 G N 1.623 110.380 108.800 -0.072 0.000 2.256 128 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.272 128 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.272 128 G C 0.066 174.932 174.900 -0.057 0.000 1.076 128 G CA 0.432 45.493 45.100 -0.064 0.000 0.882 128 G HN 0.474 nan 8.290 nan 0.000 0.497 129 I N -3.314 117.233 120.570 -0.039 0.000 2.648 129 I HA 0.872 5.042 4.170 -0.001 0.000 0.304 129 I C 0.891 176.999 176.117 -0.015 0.000 1.009 129 I CA -0.869 60.415 61.300 -0.028 0.000 1.114 129 I CB 1.829 39.822 38.000 -0.012 0.000 1.293 129 I HN 0.105 nan 8.210 nan 0.000 0.449 130 A N 3.040 125.854 122.820 -0.010 0.000 1.881 130 A HA 0.002 4.321 4.320 -0.001 0.000 0.210 130 A C 0.866 178.452 177.584 0.004 0.000 1.239 130 A CA 0.752 52.787 52.037 -0.004 0.000 0.629 130 A CB -0.438 18.560 19.000 -0.004 0.000 0.906 130 A HN 0.861 nan 8.150 nan 0.000 0.460 131 D N 0.158 120.565 120.400 0.010 0.000 2.346 131 D HA 0.170 4.810 4.640 -0.001 0.000 0.260 131 D C 0.747 177.060 176.300 0.021 0.000 1.252 131 D CA -0.002 54.008 54.000 0.017 0.000 0.895 131 D CB 0.386 41.202 40.800 0.026 0.000 1.097 131 D HN 0.225 nan 8.370 nan 0.000 0.489 132 R N 2.726 123.237 120.500 0.018 0.000 2.323 132 R HA 0.091 4.431 4.340 -0.001 0.000 0.198 132 R C 0.405 176.725 176.300 0.033 0.000 0.988 132 R CA 0.020 56.133 56.100 0.022 0.000 1.041 132 R CB 0.173 30.482 30.300 0.014 0.000 0.926 132 R HN 0.250 nan 8.270 nan 0.000 0.476 133 R N 1.185 121.704 120.500 0.030 0.000 2.401 133 R HA 0.117 4.457 4.340 -0.001 0.000 0.299 133 R C -0.110 176.227 176.300 0.062 0.000 1.064 133 R CA -0.121 55.998 56.100 0.031 0.000 1.000 133 R CB 0.901 31.199 30.300 -0.003 0.000 0.973 133 R HN -0.066 nan 8.270 nan 0.000 0.438 134 V N 0.783 120.751 119.914 0.090 0.000 2.823 134 V HA 0.571 4.691 4.120 -0.001 0.000 0.312 134 V C -0.056 176.118 176.094 0.134 0.000 1.072 134 V CA -1.168 61.221 62.300 0.149 0.000 0.937 134 V CB 1.915 33.864 31.823 0.210 0.000 1.013 134 V HN 0.568 nan 8.190 nan 0.000 0.430 135 I N 3.978 124.644 120.570 0.159 0.000 2.342 135 I HA 0.553 4.723 4.170 -0.001 0.000 0.291 135 I C 0.550 176.659 176.117 -0.013 0.000 1.010 135 I CA 0.240 61.619 61.300 0.132 0.000 1.308 135 I CB 1.739 39.877 38.000 0.231 0.000 1.400 135 I HN 0.985 nan 8.210 nan 0.000 0.488 136 S N 6.759 122.453 115.700 -0.011 0.000 2.532 136 S HA 0.912 5.382 4.470 -0.001 0.000 0.301 136 S C -0.534 173.994 174.600 -0.120 0.000 1.083 136 S CA -0.933 57.122 58.200 -0.242 0.000 1.025 136 S CB 2.114 65.183 63.200 -0.220 0.000 1.056 136 S HN 0.723 nan 8.310 nan 0.000 0.494 137 R N 1.018 121.239 120.500 -0.465 0.000 2.799 137 R HA 0.647 4.986 4.340 -0.001 0.000 0.270 137 R C -1.487 174.201 176.300 -1.020 0.000 1.010 137 R CA -0.934 54.804 56.100 -0.602 0.000 0.916 137 R CB 1.073 31.238 30.300 -0.225 0.000 1.228 137 R HN 0.626 nan 8.270 nan 0.000 0.469 138 N N 0.593 118.527 118.700 -1.276 0.000 2.310 138 N HA 0.358 5.098 4.740 -0.001 0.000 0.292 138 N C -1.753 173.473 175.510 -0.472 0.000 1.049 138 N CA -0.478 51.971 53.050 -1.003 0.000 0.849 138 N CB 2.125 39.797 38.487 -1.357 0.000 1.532 138 N HN 0.683 nan 8.380 nan 0.000 0.479 139 Y N 0.401 120.504 120.300 -0.327 0.000 2.571 139 Y HA 0.550 5.099 4.550 -0.000 0.000 0.341 139 Y C -1.243 174.601 175.900 -0.092 0.000 1.076 139 Y CA -1.157 56.832 58.100 -0.184 0.000 1.029 139 Y CB 0.705 39.083 38.460 -0.137 0.000 1.308 139 Y HN 0.223 nan 8.280 nan 0.000 0.461 140 N N 2.098 120.846 118.700 0.081 0.000 2.473 140 N HA 0.475 5.215 4.740 -0.001 0.000 0.291 140 N C -1.084 174.525 175.510 0.166 0.000 1.083 140 N CA -0.469 52.619 53.050 0.064 0.000 0.951 140 N CB 1.953 40.468 38.487 0.046 0.000 1.164 140 N HN 0.735 nan 8.380 nan 0.000 0.480 141 I N 2.688 123.335 120.570 0.129 0.000 2.321 141 I HA 0.296 4.466 4.170 -0.001 0.000 0.291 141 I C -0.198 175.974 176.117 0.093 0.000 0.998 141 I CA -0.564 60.816 61.300 0.134 0.000 1.227 141 I CB 0.955 39.042 38.000 0.145 0.000 1.368 141 I HN 0.166 nan 8.210 nan 0.000 0.466 142 I N 6.169 126.792 120.570 0.089 0.000 2.339 142 I HA 0.325 4.495 4.170 -0.001 0.000 0.290 142 I C -0.497 175.686 176.117 0.108 0.000 0.994 142 I CA -0.420 60.924 61.300 0.074 0.000 1.191 142 I CB 1.058 39.086 38.000 0.047 0.000 1.343 142 I HN 0.577 nan 8.210 nan 0.000 0.458 143 H N 6.294 125.350 119.070 -0.024 0.000 2.759 143 H HA 0.448 5.003 4.556 -0.001 0.000 0.354 143 H C -0.181 175.121 175.328 -0.043 0.000 1.074 143 H CA -0.539 55.484 56.048 -0.043 0.000 1.226 143 H CB 1.212 30.922 29.762 -0.085 0.000 1.648 143 H HN 0.483 nan 8.280 nan 0.000 0.529 144 R N 3.509 123.677 120.500 -0.553 0.000 3.405 144 R HA -0.216 4.124 4.340 -0.001 0.000 0.258 144 R C 0.833 177.037 176.300 -0.160 0.000 1.030 144 R CA 1.043 56.925 56.100 -0.364 0.000 0.691 144 R CB -2.034 28.034 30.300 -0.388 0.000 1.093 144 R HN 1.232 nan 8.270 nan 0.000 0.448 145 G N -0.804 107.935 108.800 -0.102 0.000 2.184 145 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.264 145 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.264 145 G C 0.052 174.934 174.900 -0.029 0.000 0.975 145 G CA 1.099 46.169 45.100 -0.051 0.000 0.642 145 G HN 0.357 nan 8.290 nan 0.000 0.536 146 K N -0.064 120.320 120.400 -0.026 0.000 2.395 146 K HA 0.620 4.940 4.320 -0.001 0.000 0.247 146 K C 0.237 176.849 176.600 0.019 0.000 0.973 146 K CA -0.968 55.316 56.287 -0.003 0.000 0.828 146 K CB 2.407 34.902 32.500 -0.007 0.000 1.272 146 K HN 0.112 nan 8.250 nan 0.000 0.439 147 V N 3.026 122.953 119.914 0.022 0.000 2.509 147 V HA -0.108 4.012 4.120 -0.001 0.000 0.297 147 V C 1.508 177.626 176.094 0.039 0.000 1.014 147 V CA 0.290 62.610 62.300 0.033 0.000 1.127 147 V CB -0.083 31.756 31.823 0.027 0.000 0.925 147 V HN 0.646 nan 8.190 nan 0.000 0.480 148 L N 6.950 128.202 121.223 0.048 0.000 2.200 148 L HA 0.446 4.786 4.340 -0.001 0.000 0.200 148 L C 0.513 177.415 176.870 0.054 0.000 1.072 148 L CA 1.578 56.438 54.840 0.033 0.000 0.787 148 L CB 0.345 42.406 42.059 0.003 0.000 0.957 148 L HN 0.579 nan 8.230 nan 0.000 0.459 149 I N -0.009 120.596 120.570 0.058 0.000 2.656 149 I HA 0.282 4.451 4.170 -0.001 0.000 0.292 149 I C -0.921 175.205 176.117 0.015 0.000 1.144 149 I CA -0.606 60.728 61.300 0.057 0.000 1.038 149 I CB 1.652 39.682 38.000 0.050 0.000 1.244 149 I HN -0.009 nan 8.210 nan 0.000 0.420 150 N N 6.671 125.392 118.700 0.035 0.000 2.419 150 N HA 0.573 5.312 4.740 -0.001 0.000 0.277 150 N C -1.483 173.968 175.510 -0.098 0.000 1.006 150 N CA -0.301 52.733 53.050 -0.028 0.000 0.923 150 N CB 1.403 39.921 38.487 0.052 0.000 1.140 150 N HN 0.576 nan 8.380 nan 0.000 0.488 151 I N 2.157 122.481 120.570 -0.410 0.000 2.436 151 I HA 0.201 4.371 4.170 -0.001 0.000 0.289 151 I C -0.234 175.566 176.117 -0.528 0.000 1.010 151 I CA -0.620 60.368 61.300 -0.521 0.000 1.098 151 I CB 2.160 39.676 38.000 -0.806 0.000 1.266 151 I HN 0.302 nan 8.210 nan 0.000 0.434 152 T N 5.153 119.530 114.554 -0.296 0.000 2.779 152 T HA 0.424 4.773 4.350 -0.001 0.000 0.280 152 T C -0.462 174.021 174.700 -0.362 0.000 0.987 152 T CA -0.658 61.238 62.100 -0.340 0.000 0.966 152 T CB 1.218 70.015 68.868 -0.118 0.000 0.933 152 T HN 0.483 nan 8.240 nan 0.000 0.442 153 E N 1.656 121.512 120.200 -0.573 0.000 2.238 153 E HA 0.565 4.914 4.350 -0.001 0.000 0.267 153 E C -1.296 174.681 176.600 -1.038 0.000 0.887 153 E CA -0.745 55.321 56.400 -0.557 0.000 0.769 153 E CB 1.809 31.281 29.700 -0.379 0.000 1.187 153 E HN 0.465 nan 8.360 nan 0.000 0.416 154 F N 2.002 121.691 119.950 -0.435 0.000 2.507 154 F HA 0.428 4.954 4.527 -0.000 0.000 0.328 154 F C -0.861 174.808 175.800 -0.219 0.000 1.136 154 F CA -0.851 56.947 58.000 -0.337 0.000 0.930 154 F CB 0.868 39.830 39.000 -0.064 0.000 1.166 154 F HN 0.308 nan 8.300 nan 0.000 0.436 155 F N 4.211 124.323 119.950 0.269 0.000 2.375 155 F HA 0.427 4.953 4.527 -0.000 0.000 0.361 155 F C -2.357 173.621 175.800 0.297 0.000 1.117 155 F CA -3.830 54.340 58.000 0.283 0.000 1.037 155 F CB 0.935 39.960 39.000 0.043 0.000 1.192 155 F HN 0.162 nan 8.300 nan 0.000 0.452 156 P HA 0.095 nan 4.420 nan 0.000 0.269 156 P C 0.714 178.261 177.300 0.413 0.000 1.252 156 P CA 0.108 63.396 63.100 0.312 0.000 0.780 156 P CB 0.831 32.626 31.700 0.159 0.000 0.829 157 M N 2.823 122.597 119.600 0.290 0.000 2.149 157 M HA -0.211 4.268 4.480 -0.001 0.000 0.261 157 M C 1.984 178.532 176.300 0.414 0.000 1.064 157 M CA 2.133 57.603 55.300 0.283 0.000 1.102 157 M CB -0.488 32.043 32.600 -0.114 0.000 1.369 157 M HN 0.421 nan 8.290 nan 0.000 0.408 158 E N -0.246 120.081 120.200 0.211 0.000 2.338 158 E HA -0.206 4.144 4.350 -0.001 0.000 0.197 158 E C 1.773 178.423 176.600 0.084 0.000 1.007 158 E CA 0.904 57.391 56.400 0.145 0.000 0.849 158 E CB -0.282 29.455 29.700 0.062 0.000 0.774 158 E HN 0.463 nan 8.360 nan 0.000 0.506 159 R N -0.623 119.894 120.500 0.028 0.000 2.276 159 R HA 0.156 4.496 4.340 -0.001 0.000 0.203 159 R C -0.207 175.924 176.300 -0.281 0.000 1.017 159 R CA 0.414 56.344 56.100 -0.284 0.000 1.010 159 R CB 0.156 30.009 30.300 -0.746 0.000 0.900 159 R HN 0.106 nan 8.270 nan 0.000 0.469 160 F N 0.000 120.041 119.950 0.151 0.000 2.286 160 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 160 F CA 0.000 58.046 58.000 0.077 0.000 1.383 160 F CB 0.000 39.034 39.000 0.056 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574