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 1ksv_1_A DATA FIRST_RESID 1 DATA SEQUENCE HRLDKFIAQQ LGVSRAIAGR EIRGNRVTVD GEIVRNAAFK LLPEHDVAYD DATA SEQUENCE GNPLAQQHGP RYFXLNKPQG YVCSTDDPDH PTVLYFLDEP VAWKLHAAGR DATA SEQUENCE LDIDTTGLVL XTDDGQWSHR ITSPRHHCEK TYLVTLESPV ADDTAEQFAK DATA SEQUENCE GVQLHNEKDL TKPAVLEVIT PTQVRLTISE GRYHQVKRXF AAVGNHVVEL DATA SEQUENCE HRERIGGITL DADLAPGEYR PLTEEEIASV V 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.314 175.328 -0.023 0.000 0.993 1 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 1 H CB 0.000 29.735 29.762 -0.046 0.000 1.292 2 R N 0.174 120.706 120.500 0.052 0.000 2.390 2 R HA 0.237 4.577 4.340 0.000 0.000 0.291 2 R C 0.776 177.138 176.300 0.103 0.000 1.070 2 R CA -0.661 55.467 56.100 0.046 0.000 1.014 2 R CB 1.064 31.392 30.300 0.047 0.000 1.007 2 R HN 0.494 nan 8.270 nan 0.000 0.466 3 L N 3.153 124.455 121.223 0.131 0.000 2.127 3 L HA -0.222 4.118 4.340 0.000 0.000 0.211 3 L C 1.593 178.574 176.870 0.186 0.000 1.089 3 L CA 2.044 56.989 54.840 0.175 0.000 0.757 3 L CB -0.375 41.808 42.059 0.208 0.000 0.899 3 L HN 0.758 nan 8.230 nan 0.000 0.434 4 D N -0.780 119.698 120.400 0.130 0.000 2.103 4 D HA -0.277 4.363 4.640 0.000 0.000 0.199 4 D C 2.040 178.394 176.300 0.090 0.000 0.978 4 D CA 1.553 55.611 54.000 0.096 0.000 0.829 4 D CB -0.628 40.210 40.800 0.063 0.000 0.981 4 D HN 0.398 nan 8.370 nan 0.000 0.464 5 K N -0.545 119.912 120.400 0.095 0.000 2.113 5 K HA -0.198 4.122 4.320 0.000 0.000 0.208 5 K C 2.083 178.744 176.600 0.101 0.000 1.047 5 K CA 1.079 57.413 56.287 0.078 0.000 0.928 5 K CB -0.422 32.126 32.500 0.080 0.000 0.716 5 K HN 0.201 nan 8.250 nan 0.000 0.446 6 F N 1.215 121.167 119.950 0.004 0.000 2.128 6 F HA -0.126 4.401 4.527 -0.001 0.000 0.295 6 F C 1.782 177.569 175.800 -0.022 0.000 1.100 6 F CA 1.035 59.034 58.000 -0.002 0.000 1.260 6 F CB -0.036 38.971 39.000 0.011 0.000 1.009 6 F HN -0.074 nan 8.300 nan 0.000 0.476 7 I N 1.064 121.673 120.570 0.065 0.000 2.335 7 I HA -0.282 3.888 4.170 0.000 0.000 0.251 7 I C 2.689 178.681 176.117 -0.208 0.000 1.129 7 I CA 1.344 62.578 61.300 -0.110 0.000 1.402 7 I CB -2.107 35.897 38.000 0.006 0.000 1.069 7 I HN 0.309 nan 8.210 nan 0.000 0.424 8 A N 0.519 123.266 122.820 -0.121 0.000 1.845 8 A HA -0.282 4.038 4.320 0.000 0.000 0.215 8 A C 2.382 179.873 177.584 -0.154 0.000 1.195 8 A CA 1.970 53.940 52.037 -0.111 0.000 0.616 8 A CB -0.889 18.080 19.000 -0.050 0.000 0.832 8 A HN 0.507 nan 8.150 nan 0.000 0.443 9 Q N -1.266 118.432 119.800 -0.171 0.000 2.030 9 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 9 Q C 2.201 178.050 176.000 -0.251 0.000 0.986 9 Q CA 1.868 57.563 55.803 -0.179 0.000 0.843 9 Q CB -0.214 28.428 28.738 -0.159 0.000 0.904 9 Q HN 0.625 nan 8.270 nan 0.000 0.420 10 Q N 0.001 119.544 119.800 -0.428 0.000 2.170 10 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 10 Q C 2.065 177.896 176.000 -0.283 0.000 0.976 10 Q CA 1.056 56.608 55.803 -0.419 0.000 0.858 10 Q CB -0.002 28.341 28.738 -0.657 0.000 0.907 10 Q HN 0.480 nan 8.270 nan 0.000 0.433 11 L N -1.367 119.687 121.223 -0.281 0.000 2.477 11 L HA 0.154 4.494 4.340 0.000 0.000 0.220 11 L C 1.039 177.814 176.870 -0.158 0.000 1.106 11 L CA 0.487 55.180 54.840 -0.245 0.000 0.851 11 L CB -0.018 41.845 42.059 -0.327 0.000 0.994 11 L HN 0.324 nan 8.230 nan 0.000 0.462 12 G N 1.317 110.036 108.800 -0.134 0.000 2.160 12 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 12 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 12 G C 0.136 174.992 174.900 -0.073 0.000 1.022 12 G CA 0.357 45.404 45.100 -0.088 0.000 0.741 12 G HN 0.273 nan 8.290 nan 0.000 0.508 13 V N -2.722 117.140 119.914 -0.085 0.000 3.204 13 V HA 0.978 5.098 4.120 0.000 0.000 0.316 13 V C 0.769 176.832 176.094 -0.051 0.000 1.160 13 V CA -0.031 62.231 62.300 -0.063 0.000 1.044 13 V CB 1.507 33.287 31.823 -0.073 0.000 1.136 13 V HN 1.437 nan 8.190 nan 0.000 0.455 14 S N -0.074 115.606 115.700 -0.034 0.000 2.610 14 S HA 0.387 4.858 4.470 0.000 0.000 0.273 14 S C 0.890 175.477 174.600 -0.021 0.000 1.274 14 S CA 0.075 58.261 58.200 -0.023 0.000 1.023 14 S CB 1.132 64.323 63.200 -0.013 0.000 0.962 14 S HN 0.962 nan 8.310 nan 0.000 0.523 15 R N 1.085 121.578 120.500 -0.012 0.000 2.127 15 R HA -0.105 4.235 4.340 0.000 0.000 0.238 15 R C 2.227 178.528 176.300 0.003 0.000 1.134 15 R CA 1.442 57.540 56.100 -0.003 0.000 0.975 15 R CB -0.962 29.341 30.300 0.006 0.000 0.865 15 R HN 0.867 nan 8.270 nan 0.000 0.447 16 A N 0.505 123.326 122.820 0.001 0.000 1.902 16 A HA -0.146 4.175 4.320 0.000 0.000 0.217 16 A C 1.969 179.556 177.584 0.005 0.000 1.181 16 A CA 1.243 53.282 52.037 0.005 0.000 0.623 16 A CB -0.300 18.702 19.000 0.003 0.000 0.818 16 A HN 0.312 nan 8.150 nan 0.000 0.443 17 I N -0.489 120.080 120.570 -0.001 0.000 2.406 17 I HA -0.052 4.118 4.170 0.000 0.000 0.249 17 I C 2.747 178.865 176.117 0.001 0.000 1.122 17 I CA 0.939 62.240 61.300 0.001 0.000 1.431 17 I CB -0.338 37.658 38.000 -0.006 0.000 1.087 17 I HN 0.296 nan 8.210 nan 0.000 0.424 18 A N 0.320 123.133 122.820 -0.011 0.000 1.883 18 A HA -0.182 4.138 4.320 0.000 0.000 0.217 18 A C 2.492 180.088 177.584 0.020 0.000 1.186 18 A CA 1.987 54.017 52.037 -0.012 0.000 0.624 18 A CB -1.660 17.328 19.000 -0.019 0.000 0.822 18 A HN 0.436 nan 8.150 nan 0.000 0.444 19 G N -0.522 108.291 108.800 0.023 0.000 2.513 19 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 19 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 19 G C 1.731 176.651 174.900 0.033 0.000 1.160 19 G CA 1.327 46.446 45.100 0.031 0.000 0.767 19 G HN 0.622 nan 8.290 nan 0.000 0.571 20 R N 0.247 120.764 120.500 0.029 0.000 2.097 20 R HA -0.138 4.202 4.340 0.000 0.000 0.236 20 R C 2.443 178.772 176.300 0.048 0.000 1.135 20 R CA 1.844 57.964 56.100 0.032 0.000 0.934 20 R CB -0.389 29.927 30.300 0.028 0.000 0.846 20 R HN 0.245 nan 8.270 nan 0.000 0.431 21 E N 0.617 120.857 120.200 0.066 0.000 2.187 21 E HA -0.221 4.129 4.350 0.000 0.000 0.199 21 E C 2.026 178.692 176.600 0.110 0.000 1.004 21 E CA 1.416 57.886 56.400 0.117 0.000 0.813 21 E CB -0.245 29.560 29.700 0.175 0.000 0.736 21 E HN 0.551 nan 8.360 nan 0.000 0.468 22 I N 0.490 121.107 120.570 0.078 0.000 2.163 22 I HA -0.248 3.922 4.170 0.000 0.000 0.240 22 I C 2.383 178.520 176.117 0.034 0.000 1.081 22 I CA 1.106 62.441 61.300 0.058 0.000 1.353 22 I CB -0.343 37.685 38.000 0.047 0.000 1.054 22 I HN 0.009 nan 8.210 nan 0.000 0.407 23 R N 0.985 121.503 120.500 0.030 0.000 2.237 23 R HA -0.050 4.290 4.340 0.000 0.000 0.219 23 R C 2.029 178.338 176.300 0.016 0.000 1.080 23 R CA 1.012 57.123 56.100 0.018 0.000 0.995 23 R CB -0.558 29.753 30.300 0.018 0.000 0.875 23 R HN 0.411 nan 8.270 nan 0.000 0.462 24 G N 1.214 110.029 108.800 0.025 0.000 2.990 24 G HA2 -0.143 3.817 3.960 0.000 0.000 0.206 24 G HA3 -0.143 3.817 3.960 0.000 0.000 0.206 24 G C -0.019 174.883 174.900 0.004 0.000 1.169 24 G CA -0.296 44.814 45.100 0.018 0.000 0.819 24 G HN 0.335 nan 8.290 nan 0.000 0.517 25 N N -0.482 118.219 118.700 0.002 0.000 2.735 25 N HA -0.164 4.576 4.740 0.000 0.000 0.248 25 N C 0.883 176.378 175.510 -0.025 0.000 1.083 25 N CA 0.943 53.985 53.050 -0.014 0.000 0.703 25 N CB -0.675 37.801 38.487 -0.019 0.000 1.005 25 N HN 0.550 nan 8.380 nan 0.000 0.550 26 R N -0.560 119.936 120.500 -0.008 0.000 2.508 26 R HA 0.267 4.607 4.340 0.000 0.000 0.300 26 R C -0.089 176.222 176.300 0.017 0.000 0.970 26 R CA -0.003 56.065 56.100 -0.053 0.000 1.102 26 R CB 1.102 31.345 30.300 -0.095 0.000 1.246 26 R HN -0.067 nan 8.270 nan 0.000 0.539 27 V N 0.334 120.283 119.914 0.057 0.000 2.555 27 V HA 0.378 4.498 4.120 0.000 0.000 0.302 27 V C -0.071 176.028 176.094 0.008 0.000 1.038 27 V CA -0.653 61.702 62.300 0.093 0.000 0.887 27 V CB 2.043 33.924 31.823 0.097 0.000 0.991 27 V HN -0.034 nan 8.190 nan 0.000 0.434 28 T N 3.154 117.717 114.554 0.015 0.000 2.907 28 T HA 0.719 5.069 4.350 0.000 0.000 0.292 28 T C -1.511 173.164 174.700 -0.043 0.000 1.043 28 T CA -0.409 61.674 62.100 -0.029 0.000 1.003 28 T CB 1.795 70.657 68.868 -0.009 0.000 1.084 28 T HN 0.538 nan 8.240 nan 0.000 0.483 29 V N 4.027 123.892 119.914 -0.081 0.000 2.623 29 V HA 0.409 4.530 4.120 0.000 0.000 0.304 29 V C -0.993 175.107 176.094 0.010 0.000 1.054 29 V CA -0.433 61.837 62.300 -0.049 0.000 0.882 29 V CB 1.682 33.391 31.823 -0.189 0.000 1.002 29 V HN 1.081 nan 8.190 nan 0.000 0.424 30 D N 4.858 125.288 120.400 0.050 0.000 2.751 30 D HA -0.174 4.466 4.640 0.000 0.000 0.233 30 D C 1.153 177.461 176.300 0.013 0.000 1.149 30 D CA 2.098 56.118 54.000 0.034 0.000 0.682 30 D CB -1.147 39.679 40.800 0.044 0.000 1.068 30 D HN 1.679 nan 8.370 nan 0.000 0.429 31 G N -0.574 108.230 108.800 0.007 0.000 2.153 31 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 31 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 31 G C 0.048 174.941 174.900 -0.012 0.000 0.994 31 G CA 0.660 45.759 45.100 -0.001 0.000 0.698 31 G HN 0.519 nan 8.290 nan 0.000 0.521 32 E N -0.943 119.242 120.200 -0.025 0.000 2.317 32 E HA 0.556 4.906 4.350 0.000 0.000 0.270 32 E C 0.099 176.659 176.600 -0.067 0.000 0.885 32 E CA -1.167 55.210 56.400 -0.038 0.000 0.760 32 E CB 1.812 31.493 29.700 -0.033 0.000 1.227 32 E HN 0.209 nan 8.360 nan 0.000 0.434 33 I N 2.341 122.875 120.570 -0.059 0.000 2.587 33 I HA 0.023 4.194 4.170 0.000 0.000 0.284 33 I C -0.508 175.546 176.117 -0.105 0.000 1.134 33 I CA -0.007 61.252 61.300 -0.068 0.000 1.410 33 I CB 0.347 38.321 38.000 -0.045 0.000 1.392 33 I HN 0.121 nan 8.210 nan 0.000 0.545 34 V N 8.230 128.057 119.914 -0.145 0.000 2.350 34 V HA 0.304 4.424 4.120 0.000 0.000 0.285 34 V C 0.800 176.825 176.094 -0.114 0.000 1.014 34 V CA -0.566 61.605 62.300 -0.214 0.000 0.831 34 V CB 1.332 32.881 31.823 -0.457 0.000 1.000 34 V HN 0.706 nan 8.190 nan 0.000 0.433 35 R N 2.328 122.789 120.500 -0.065 0.000 2.427 35 R HA 0.227 4.567 4.340 0.000 0.000 0.262 35 R C 0.363 176.665 176.300 0.003 0.000 0.943 35 R CA -0.248 55.840 56.100 -0.021 0.000 1.081 35 R CB 0.271 30.566 30.300 -0.009 0.000 1.166 35 R HN 0.510 nan 8.270 nan 0.000 0.534 36 N N 0.646 119.352 118.700 0.011 0.000 2.444 36 N HA 0.186 4.926 4.740 0.000 0.000 0.262 36 N C 0.358 175.919 175.510 0.085 0.000 0.974 36 N CA -0.083 53.003 53.050 0.061 0.000 0.933 36 N CB 1.808 40.361 38.487 0.110 0.000 1.137 36 N HN 0.057 nan 8.380 nan 0.000 0.498 37 A N 3.292 126.153 122.820 0.068 0.000 1.972 37 A HA -0.031 4.289 4.320 0.000 0.000 0.219 37 A C 1.659 179.296 177.584 0.089 0.000 1.169 37 A CA 1.718 53.798 52.037 0.072 0.000 0.635 37 A CB -0.273 18.757 19.000 0.050 0.000 0.810 37 A HN 0.676 nan 8.150 nan 0.000 0.446 38 A N -1.528 121.341 122.820 0.082 0.000 2.251 38 A HA 0.378 4.698 4.320 0.000 0.000 0.209 38 A C 0.555 178.175 177.584 0.059 0.000 1.187 38 A CA -0.604 51.466 52.037 0.056 0.000 0.823 38 A CB -0.686 18.328 19.000 0.023 0.000 0.846 38 A HN 0.442 nan 8.150 nan 0.000 0.486 39 F N 1.380 121.304 119.950 -0.043 0.000 2.604 39 F HA -0.022 4.505 4.527 0.000 0.000 0.390 39 F C 0.874 176.608 175.800 -0.110 0.000 1.053 39 F CA 0.585 58.541 58.000 -0.074 0.000 1.256 39 F CB 0.434 39.385 39.000 -0.082 0.000 0.996 39 F HN 0.127 nan 8.300 nan 0.000 0.564 40 K N 7.075 126.990 120.400 -0.808 0.000 2.262 40 K HA 0.222 4.542 4.320 0.000 0.000 0.288 40 K C -0.981 175.218 176.600 -0.669 0.000 1.090 40 K CA -0.753 55.185 56.287 -0.581 0.000 0.918 40 K CB 0.171 32.367 32.500 -0.506 0.000 1.139 40 K HN 0.565 nan 8.250 nan 0.000 0.462 41 L N 6.749 127.775 121.223 -0.329 0.000 2.433 41 L HA 0.213 4.553 4.340 0.000 0.000 0.284 41 L C -0.973 175.805 176.870 -0.153 0.000 1.120 41 L CA 0.176 54.836 54.840 -0.299 0.000 0.879 41 L CB 0.122 42.067 42.059 -0.190 0.000 1.232 41 L HN 0.528 nan 8.230 nan 0.000 0.454 42 L N 7.280 128.479 121.223 -0.039 0.000 2.379 42 L HA 0.417 4.757 4.340 0.000 0.000 0.269 42 L C -1.216 175.803 176.870 0.249 0.000 1.084 42 L CA -1.558 53.413 54.840 0.218 0.000 0.802 42 L CB 0.572 42.812 42.059 0.301 0.000 1.175 42 L HN 0.383 nan 8.230 nan 0.000 0.448 43 P HA -0.250 nan 4.420 nan 0.000 0.216 43 P C 0.969 178.292 177.300 0.038 0.000 1.154 43 P CA 1.409 64.532 63.100 0.038 0.000 0.865 43 P CB 0.055 31.776 31.700 0.034 0.000 0.789 44 E N -1.777 118.440 120.200 0.028 0.000 2.515 44 E HA -0.153 4.197 4.350 0.000 0.000 0.201 44 E C 0.036 176.581 176.600 -0.092 0.000 1.071 44 E CA 0.395 56.769 56.400 -0.043 0.000 0.880 44 E CB -0.749 28.896 29.700 -0.091 0.000 0.828 44 E HN 0.403 nan 8.360 nan 0.000 0.540 45 H N 0.341 119.402 119.070 -0.015 0.000 2.508 45 H HA 0.300 4.856 4.556 0.000 0.000 0.358 45 H C -0.674 174.631 175.328 -0.038 0.000 1.212 45 H CA -0.215 55.829 56.048 -0.006 0.000 1.356 45 H CB 0.945 30.719 29.762 0.019 0.000 1.525 45 H HN 0.030 nan 8.280 nan 0.000 0.578 46 D N 1.350 121.818 120.400 0.112 0.000 2.421 46 D HA 0.199 4.839 4.640 0.000 0.000 0.254 46 D C -0.621 175.706 176.300 0.046 0.000 1.238 46 D CA -0.322 53.709 54.000 0.051 0.000 0.919 46 D CB 1.558 42.380 40.800 0.037 0.000 1.152 46 D HN 0.119 nan 8.370 nan 0.000 0.552 47 V N 0.863 120.792 119.914 0.025 0.000 2.904 47 V HA 0.843 4.963 4.120 0.000 0.000 0.305 47 V C 0.461 176.622 176.094 0.113 0.000 1.067 47 V CA -0.426 61.905 62.300 0.051 0.000 1.044 47 V CB 1.575 33.427 31.823 0.049 0.000 1.050 47 V HN 0.705 nan 8.190 nan 0.000 0.475 48 A N 2.358 125.255 122.820 0.128 0.000 2.589 48 A HA 0.681 5.001 4.320 0.000 0.000 0.296 48 A C -1.936 175.764 177.584 0.193 0.000 1.062 48 A CA -0.475 51.646 52.037 0.140 0.000 0.686 48 A CB 1.365 nan 19.000 nan 0.000 1.282 48 A HN 0.820 nan 8.150 nan 0.000 0.404 49 Y N 1.711 122.039 120.300 0.046 0.000 2.328 49 Y HA 0.457 5.007 4.550 -0.000 0.000 0.333 49 Y C 0.149 176.060 175.900 0.018 0.000 0.958 49 Y CA -0.656 57.463 58.100 0.031 0.000 1.167 49 Y CB 0.972 39.449 38.460 0.029 0.000 1.151 49 Y HN 0.878 nan 8.280 nan 0.000 0.470 50 D N 4.668 124.817 120.400 -0.418 0.000 2.837 50 D HA -0.217 4.423 4.640 0.000 0.000 0.230 50 D C 1.201 177.411 176.300 -0.150 0.000 1.152 50 D CA 1.950 55.732 54.000 -0.362 0.000 0.736 50 D CB -1.052 39.432 40.800 -0.527 0.000 1.084 50 D HN 1.224 nan 8.370 nan 0.000 0.429 51 G N -0.754 108.002 108.800 -0.073 0.000 2.284 51 G HA2 -0.321 3.639 3.960 0.000 0.000 0.230 51 G HA3 -0.321 3.639 3.960 0.000 0.000 0.230 51 G C 0.249 175.156 174.900 0.011 0.000 1.021 51 G CA 0.132 45.217 45.100 -0.026 0.000 0.619 51 G HN 0.388 nan 8.290 nan 0.000 0.510 52 N N 2.745 121.461 118.700 0.027 0.000 2.475 52 N HA 0.410 5.150 4.740 0.000 0.000 0.267 52 N C -2.852 172.716 175.510 0.097 0.000 1.169 52 N CA -0.687 52.402 53.050 0.065 0.000 0.947 52 N CB 1.108 39.650 38.487 0.092 0.000 1.061 52 N HN 0.163 nan 8.380 nan 0.000 0.466 53 P HA 0.156 nan 4.420 nan 0.000 0.276 53 P C -0.215 177.155 177.300 0.118 0.000 1.264 53 P CA 0.012 63.168 63.100 0.094 0.000 0.769 53 P CB 0.502 32.245 31.700 0.071 0.000 0.840 54 L N 3.112 124.432 121.223 0.162 0.000 2.356 54 L HA 0.325 4.665 4.340 0.000 0.000 0.282 54 L C 0.851 177.860 176.870 0.230 0.000 1.132 54 L CA -0.833 54.119 54.840 0.187 0.000 0.923 54 L CB -0.034 42.171 42.059 0.244 0.000 1.278 54 L HN 0.394 nan 8.230 nan 0.000 0.436 55 A N 3.821 126.732 122.820 0.152 0.000 2.591 55 A HA -0.072 4.248 4.320 0.000 0.000 0.244 55 A C 0.612 178.313 177.584 0.195 0.000 1.031 55 A CA 0.240 52.358 52.037 0.136 0.000 0.767 55 A CB -0.097 nan 19.000 nan 0.000 0.942 55 A HN 0.702 nan 8.150 nan 0.000 0.514 56 Q N 1.454 121.328 119.800 0.123 0.000 2.381 56 Q HA 0.263 4.603 4.340 0.000 0.000 0.243 56 Q C 0.621 176.602 176.000 -0.031 0.000 1.154 56 Q CA 0.347 56.205 55.803 0.092 0.000 0.899 56 Q CB 0.310 28.984 28.738 -0.107 0.000 1.396 56 Q HN 0.891 nan 8.270 nan 0.000 0.485 57 Q N 2.952 122.830 119.800 0.130 0.000 2.348 57 Q HA 0.123 4.463 4.340 0.000 0.000 0.251 57 Q C -0.624 175.453 176.000 0.128 0.000 1.113 57 Q CA -0.354 55.525 55.803 0.125 0.000 0.902 57 Q CB -0.650 nan 28.738 nan 0.000 1.333 57 Q HN 0.586 nan 8.270 nan 0.000 0.457 58 H N 1.035 120.145 119.070 0.066 0.000 3.134 58 H HA 0.302 4.858 4.556 -0.000 0.000 0.326 58 H C 1.271 176.607 175.328 0.013 0.000 1.017 58 H CA 0.741 56.806 56.048 0.029 0.000 1.359 58 H CB 0.252 30.006 29.762 -0.013 0.000 1.300 58 H HN 0.840 nan 8.280 nan 0.000 0.596 59 G N 2.301 111.172 108.800 0.119 0.000 2.699 59 G HA2 0.281 4.241 3.960 0.000 0.000 0.246 59 G HA3 0.281 4.241 3.960 0.000 0.000 0.246 59 G C -2.120 172.776 174.900 -0.007 0.000 1.219 59 G CA -1.039 44.093 45.100 0.054 0.000 0.866 59 G HN 0.612 nan 8.290 nan 0.000 0.572 60 P HA 0.457 nan 4.420 nan 0.000 0.286 60 P C -0.856 176.224 177.300 -0.366 0.000 1.261 60 P CA -0.566 62.402 63.100 -0.220 0.000 0.821 60 P CB 1.783 33.380 31.700 -0.172 0.000 1.013 61 R N 1.444 121.551 120.500 -0.654 0.000 2.803 61 R HA 0.701 5.041 4.340 0.000 0.000 0.276 61 R C -0.901 174.636 176.300 -1.271 0.000 0.978 61 R CA -0.477 55.182 56.100 -0.735 0.000 0.939 61 R CB 1.330 31.384 30.300 -0.410 0.000 1.179 61 R HN 0.435 nan 8.270 nan 0.000 0.472 62 Y N 0.706 120.460 120.300 -0.910 0.000 2.470 62 Y HA 0.585 5.135 4.550 0.001 0.000 0.341 62 Y C -0.803 174.600 175.900 -0.828 0.000 1.021 62 Y CA -0.897 56.759 58.100 -0.741 0.000 1.025 62 Y CB 1.331 39.340 38.460 -0.752 0.000 1.266 62 Y HN 0.415 nan 8.280 nan 0.000 0.448 66 N N 2.942 121.625 118.700 -0.028 0.000 2.707 66 N HA 0.264 5.004 4.740 0.000 0.000 0.235 66 N C -1.041 174.398 175.510 -0.118 0.000 1.028 66 N CA -0.421 52.608 53.050 -0.034 0.000 0.906 66 N CB 0.713 39.192 38.487 -0.013 0.000 1.131 66 N HN 0.664 nan 8.380 nan 0.000 0.509 67 K N 4.133 124.482 120.400 -0.086 0.000 2.453 67 K HA 0.119 4.439 4.320 0.000 0.000 0.280 67 K C -2.278 174.263 176.600 -0.098 0.000 1.045 67 K CA -0.800 55.416 56.287 -0.117 0.000 1.059 67 K CB 0.498 32.988 32.500 -0.017 0.000 0.901 67 K HN 0.368 nan 8.250 nan 0.000 0.475 68 P HA 0.109 nan 4.420 nan 0.000 0.283 68 P C -0.913 176.431 177.300 0.074 0.000 1.271 68 P CA -0.558 62.492 63.100 -0.084 0.000 0.841 68 P CB 1.007 32.593 31.700 -0.190 0.000 1.122 69 Q N -0.496 119.369 119.800 0.109 0.000 2.535 69 Q HA 0.307 4.647 4.340 0.000 0.000 0.228 69 Q C 1.067 177.216 176.000 0.248 0.000 1.062 69 Q CA 0.624 56.505 55.803 0.130 0.000 0.967 69 Q CB -0.359 28.425 28.738 0.076 0.000 1.273 69 Q HN 0.851 nan 8.270 nan 0.000 0.554 70 G N 0.043 108.917 108.800 0.124 0.000 2.203 70 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 70 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 70 G C -0.802 174.087 174.900 -0.019 0.000 1.012 70 G CA 0.463 45.585 45.100 0.037 0.000 0.749 70 G HN 0.433 nan 8.290 nan 0.000 0.512 71 Y N -1.811 118.519 120.300 0.050 0.000 2.553 71 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 71 Y C 0.414 176.367 175.900 0.089 0.000 1.019 71 Y CA -0.590 57.583 58.100 0.122 0.000 1.032 71 Y CB 2.205 40.824 38.460 0.264 0.000 1.284 71 Y HN 0.560 nan 8.280 nan 0.000 0.466 72 V N -2.073 117.991 119.914 0.250 0.000 3.019 72 V HA 0.477 4.597 4.120 0.000 0.000 0.317 72 V C -0.213 176.004 176.094 0.206 0.000 1.094 72 V CA -0.995 61.419 62.300 0.189 0.000 1.000 72 V CB 1.524 33.446 31.823 0.166 0.000 1.060 72 V HN 0.954 nan 8.190 nan 0.000 0.443 73 C N 2.047 121.448 119.300 0.169 0.000 2.525 73 C HA 0.639 5.099 4.460 0.000 0.000 0.313 73 C C 1.036 176.119 174.990 0.155 0.000 1.311 73 C CA 0.489 59.603 59.018 0.160 0.000 1.725 73 C CB -2.469 25.357 27.740 0.142 0.000 1.926 73 C HN 1.115 nan 8.230 nan 0.000 0.595 74 S N -1.417 114.374 115.700 0.152 0.000 2.636 74 S HA 0.405 4.875 4.470 0.000 0.000 0.268 74 S C 0.089 174.763 174.600 0.123 0.000 1.159 74 S CA 0.237 58.518 58.200 0.135 0.000 0.815 74 S CB 0.924 64.198 63.200 0.123 0.000 1.130 74 S HN 0.279 nan 8.310 nan 0.000 0.471 75 T N -2.495 112.121 114.554 0.103 0.000 3.105 75 T HA 0.272 4.622 4.350 0.000 0.000 0.253 75 T C 0.324 175.063 174.700 0.064 0.000 1.047 75 T CA 0.242 62.392 62.100 0.083 0.000 0.944 75 T CB -0.461 68.450 68.868 0.071 0.000 1.016 75 T HN 0.457 nan 8.240 nan 0.000 0.544 76 D N 2.137 122.580 120.400 0.071 0.000 2.190 76 D HA -0.059 4.581 4.640 0.000 0.000 0.200 76 D C 0.549 176.880 176.300 0.051 0.000 0.992 76 D CA 1.300 55.334 54.000 0.056 0.000 0.854 76 D CB -0.057 40.782 40.800 0.065 0.000 0.936 76 D HN 0.483 nan 8.370 nan 0.000 0.462 77 D N -1.283 119.158 120.400 0.068 0.000 2.308 77 D HA 0.191 4.831 4.640 0.000 0.000 0.242 77 D C -2.322 173.990 176.300 0.021 0.000 1.059 77 D CA -2.000 52.033 54.000 0.055 0.000 0.830 77 D CB 2.043 42.912 40.800 0.115 0.000 1.161 77 D HN -0.102 nan 8.370 nan 0.000 0.494 78 P HA 0.325 nan 4.420 nan 0.000 0.262 78 P C -0.562 176.665 177.300 -0.121 0.000 1.651 78 P CA -0.133 62.937 63.100 -0.051 0.000 1.119 78 P CB 0.572 32.249 31.700 -0.039 0.000 1.552 79 D N -2.042 118.220 120.400 -0.229 0.000 2.433 79 D HA 0.086 4.726 4.640 0.000 0.000 0.211 79 D C 0.230 176.131 176.300 -0.665 0.000 1.114 79 D CA 0.429 54.161 54.000 -0.447 0.000 0.837 79 D CB 0.217 40.668 40.800 -0.582 0.000 0.984 79 D HN 0.253 nan 8.370 nan 0.000 0.505 80 H N 0.353 119.391 119.070 -0.053 0.000 2.865 80 H HA 0.315 4.871 4.556 0.000 0.000 0.362 80 H C -2.430 172.835 175.328 -0.104 0.000 1.114 80 H CA -1.449 54.539 56.048 -0.100 0.000 1.208 80 H CB 2.075 31.797 29.762 -0.066 0.000 1.727 80 H HN -0.129 nan 8.280 nan 0.000 0.534 81 P HA 0.024 nan 4.420 nan 0.000 0.275 81 P C 0.246 177.607 177.300 0.103 0.000 1.228 81 P CA -0.280 62.780 63.100 -0.066 0.000 0.786 81 P CB 0.894 32.445 31.700 -0.248 0.000 0.927 82 T N -1.855 112.816 114.554 0.195 0.000 2.828 82 T HA 0.111 4.461 4.350 0.000 0.000 0.290 82 T C 1.463 176.431 174.700 0.447 0.000 1.019 82 T CA -0.345 61.919 62.100 0.274 0.000 1.031 82 T CB 0.283 69.269 68.868 0.195 0.000 1.001 82 T HN 0.289 nan 8.240 nan 0.000 0.531 83 V N 0.514 120.672 119.914 0.406 0.000 3.330 83 V HA 0.028 4.148 4.120 0.000 0.000 0.273 83 V C 2.017 178.310 176.094 0.331 0.000 1.179 83 V CA 0.979 63.544 62.300 0.443 0.000 1.174 83 V CB -1.507 30.465 31.823 0.249 0.000 0.794 83 V HN 0.847 nan 8.190 nan 0.000 0.527 84 L N -0.851 120.504 121.223 0.219 0.000 2.362 84 L HA -0.077 4.263 4.340 0.000 0.000 0.219 84 L C 2.461 179.370 176.870 0.064 0.000 1.134 84 L CA 1.683 56.578 54.840 0.093 0.000 0.807 84 L CB -0.806 41.310 42.059 0.096 0.000 0.927 84 L HN 0.529 nan 8.230 nan 0.000 0.447 85 Y N 0.151 120.443 120.300 -0.014 0.000 2.483 85 Y HA -0.216 4.334 4.550 -0.000 0.000 0.291 85 Y C 1.636 177.290 175.900 -0.411 0.000 1.143 85 Y CA 1.178 59.159 58.100 -0.198 0.000 1.289 85 Y CB -0.289 38.062 38.460 -0.182 0.000 0.983 85 Y HN 0.052 nan 8.280 nan 0.000 0.556 86 F N -0.199 119.599 119.950 -0.253 0.000 2.717 86 F HA 0.213 4.740 4.527 0.000 0.000 0.295 86 F C 0.362 176.016 175.800 -0.243 0.000 1.117 86 F CA -0.164 57.644 58.000 -0.319 0.000 1.361 86 F CB 0.187 39.060 39.000 -0.210 0.000 1.112 86 F HN -0.220 nan 8.300 nan 0.000 0.594 87 L N 1.758 122.856 121.223 -0.207 0.000 2.268 87 L HA 0.193 4.533 4.340 0.000 0.000 0.289 87 L C -0.318 176.417 176.870 -0.225 0.000 1.064 87 L CA -0.280 54.270 54.840 -0.484 0.000 0.824 87 L CB 0.294 41.947 42.059 -0.676 0.000 1.202 87 L HN -0.040 nan 8.230 nan 0.000 0.433 88 D N 4.827 125.207 120.400 -0.032 0.000 2.494 88 D HA 0.187 4.827 4.640 0.000 0.000 0.217 88 D C -0.360 175.932 176.300 -0.014 0.000 1.153 88 D CA 0.094 54.090 54.000 -0.007 0.000 0.954 88 D CB 0.494 41.319 40.800 0.043 0.000 1.034 88 D HN 0.439 nan 8.370 nan 0.000 0.518 89 E N 2.406 122.551 120.200 -0.092 0.000 2.390 89 E HA 0.353 4.703 4.350 0.000 0.000 0.277 89 E C -2.356 174.196 176.600 -0.081 0.000 0.939 89 E CA -1.635 54.709 56.400 -0.094 0.000 0.769 89 E CB 1.873 31.437 29.700 -0.227 0.000 1.251 89 E HN 0.283 nan 8.360 nan 0.000 0.450 90 P HA 0.020 nan 4.420 nan 0.000 0.269 90 P C 0.501 177.713 177.300 -0.146 0.000 1.215 90 P CA -0.251 62.824 63.100 -0.043 0.000 0.780 90 P CB 0.425 32.119 31.700 -0.010 0.000 0.898 91 V N -2.285 117.538 119.914 -0.151 0.000 5.404 91 V HA -0.314 3.806 4.120 0.000 0.000 0.249 91 V C 1.479 177.098 176.094 -0.792 0.000 0.682 91 V CA 1.054 63.008 62.300 -0.577 0.000 0.608 91 V CB -2.933 28.506 31.823 -0.639 0.000 0.311 91 V HN 0.784 nan 8.190 nan 0.000 0.680 92 A N 2.524 125.101 122.820 -0.405 0.000 1.933 92 A HA -0.131 4.189 4.320 0.000 0.000 0.218 92 A C 1.685 179.097 177.584 -0.287 0.000 1.175 92 A CA 1.757 53.611 52.037 -0.305 0.000 0.628 92 A CB -0.607 18.290 19.000 -0.171 0.000 0.814 92 A HN 1.474 nan 8.150 nan 0.000 0.444 93 W N 0.296 121.573 121.300 -0.037 0.000 2.436 93 W HA -0.143 4.518 4.660 0.002 0.000 0.261 93 W C 0.881 177.399 176.519 -0.001 0.000 1.222 93 W CA 1.129 58.467 57.345 -0.011 0.000 1.191 93 W CB -0.644 28.814 29.460 -0.003 0.000 1.132 93 W HN 0.296 nan 8.180 nan 0.000 0.596 94 K N 0.794 120.855 120.400 -0.565 0.000 2.365 94 K HA 0.092 4.412 4.320 0.000 0.000 0.197 94 K C 1.000 177.520 176.600 -0.134 0.000 1.042 94 K CA 0.266 56.303 56.287 -0.417 0.000 0.987 94 K CB -0.070 31.974 32.500 -0.761 0.000 0.779 94 K HN 0.178 nan 8.250 nan 0.000 0.484 95 L N 2.384 123.531 121.223 -0.128 0.000 2.417 95 L HA 0.134 4.474 4.340 0.000 0.000 0.268 95 L C 0.528 177.432 176.870 0.056 0.000 1.158 95 L CA -0.380 54.415 54.840 -0.075 0.000 0.819 95 L CB 0.412 42.406 42.059 -0.108 0.000 1.112 95 L HN 0.245 nan 8.230 nan 0.000 0.458 96 H N 1.129 120.226 119.070 0.046 0.000 2.895 96 H HA 0.641 5.197 4.556 0.000 0.000 0.373 96 H C -1.233 174.155 175.328 0.101 0.000 1.174 96 H CA -1.263 54.832 56.048 0.078 0.000 1.144 96 H CB 1.772 31.585 29.762 0.084 0.000 1.793 96 H HN 0.637 nan 8.280 nan 0.000 0.551 97 A N 1.764 124.721 122.820 0.228 0.000 2.347 97 A HA 0.500 4.820 4.320 0.000 0.000 0.287 97 A C 0.761 178.494 177.584 0.249 0.000 1.199 97 A CA -0.069 52.072 52.037 0.174 0.000 0.851 97 A CB -0.486 18.605 19.000 0.150 0.000 1.118 97 A HN 0.844 nan 8.150 nan 0.000 0.525 98 A N 3.126 126.065 122.820 0.198 0.000 3.052 98 A HA 0.512 4.832 4.320 0.000 0.000 0.266 98 A C 1.021 178.673 177.584 0.114 0.000 1.855 98 A CA 0.517 52.673 52.037 0.200 0.000 1.473 98 A CB -1.344 17.750 19.000 0.157 0.000 1.038 98 A HN 2.548 nan 8.150 nan 0.000 0.619 99 G N 1.045 109.922 108.800 0.129 0.000 3.071 99 G HA2 0.033 3.993 3.960 0.000 0.000 0.620 99 G HA3 0.033 3.993 3.960 0.000 0.000 0.620 99 G C -0.526 174.439 174.900 0.108 0.000 1.204 99 G CA -1.096 44.059 45.100 0.091 0.000 1.200 99 G HN 0.778 nan 8.290 nan 0.000 0.530 100 R N 0.651 121.224 120.500 0.121 0.000 2.582 100 R HA 0.753 5.093 4.340 0.000 0.000 0.271 100 R C 0.625 176.991 176.300 0.111 0.000 1.078 100 R CA -0.245 55.931 56.100 0.126 0.000 1.127 100 R CB 0.907 31.293 30.300 0.143 0.000 1.038 100 R HN 0.443 nan 8.270 nan 0.000 0.500 101 L N 1.253 122.537 121.223 0.101 0.000 2.341 101 L HA 0.296 4.636 4.340 0.000 0.000 0.278 101 L C -0.291 176.617 176.870 0.063 0.000 1.005 101 L CA -1.145 53.741 54.840 0.077 0.000 0.818 101 L CB 2.003 44.105 42.059 0.072 0.000 1.259 101 L HN 0.616 nan 8.230 nan 0.000 0.418 102 D N 1.473 121.877 120.400 0.007 0.000 2.390 102 D HA -0.034 4.606 4.640 0.000 0.000 0.236 102 D C 1.231 177.528 176.300 -0.006 0.000 1.189 102 D CA 0.341 54.330 54.000 -0.019 0.000 0.887 102 D CB 0.988 41.667 40.800 -0.202 0.000 1.198 102 D HN 0.480 nan 8.370 nan 0.000 0.444 103 I N 1.016 121.581 120.570 -0.008 0.000 2.229 103 I HA -0.284 3.886 4.170 0.000 0.000 0.250 103 I C 0.516 176.616 176.117 -0.028 0.000 1.096 103 I CA 1.611 62.889 61.300 -0.037 0.000 1.358 103 I CB 0.173 38.072 38.000 -0.169 0.000 1.047 103 I HN 0.377 nan 8.210 nan 0.000 0.422 104 D N 0.517 120.888 120.400 -0.048 0.000 2.525 104 D HA 0.173 4.814 4.640 0.000 0.000 0.229 104 D C -0.220 176.068 176.300 -0.021 0.000 1.202 104 D CA 0.192 54.174 54.000 -0.029 0.000 0.828 104 D CB 0.476 41.249 40.800 -0.046 0.000 1.008 104 D HN 0.169 nan 8.370 nan 0.000 0.493 105 T N 0.229 114.777 114.554 -0.010 0.000 2.859 105 T HA 0.489 4.839 4.350 0.000 0.000 0.281 105 T C 0.336 175.071 174.700 0.059 0.000 1.005 105 T CA -0.457 61.649 62.100 0.010 0.000 1.025 105 T CB 1.889 70.748 68.868 -0.016 0.000 0.977 105 T HN 0.051 nan 8.240 nan 0.000 0.458 106 T N -0.477 114.146 114.554 0.115 0.000 2.924 106 T HA 0.922 5.272 4.350 0.000 0.000 0.291 106 T C 0.133 174.907 174.700 0.124 0.000 1.045 106 T CA -0.260 61.935 62.100 0.159 0.000 1.015 106 T CB 1.911 70.913 68.868 0.224 0.000 1.103 106 T HN 1.100 nan 8.240 nan 0.000 0.496 107 G N 0.523 109.338 108.800 0.025 0.000 2.315 107 G HA2 0.304 4.264 3.960 0.000 0.000 0.296 107 G HA3 0.304 4.264 3.960 0.000 0.000 0.296 107 G C -1.364 173.457 174.900 -0.133 0.000 1.289 107 G CA -0.707 44.234 45.100 -0.265 0.000 0.996 107 G HN 1.104 nan 8.290 nan 0.000 0.487 108 L N 0.310 121.423 121.223 -0.183 0.000 2.584 108 L HA 0.519 4.860 4.340 0.000 0.000 0.272 108 L C 0.155 177.000 176.870 -0.042 0.000 1.195 108 L CA 0.252 55.040 54.840 -0.087 0.000 0.920 108 L CB 0.503 42.497 42.059 -0.107 0.000 1.173 108 L HN 0.711 nan 8.230 nan 0.000 0.489 109 V N 7.117 127.038 119.914 0.012 0.000 2.524 109 V HA 0.360 4.480 4.120 0.000 0.000 0.297 109 V C 0.233 176.382 176.094 0.091 0.000 1.035 109 V CA -0.666 61.661 62.300 0.046 0.000 0.867 109 V CB 1.615 33.466 31.823 0.046 0.000 1.004 109 V HN 0.663 nan 8.190 nan 0.000 0.426 113 D N 1.400 121.579 120.400 -0.369 0.000 2.593 113 D HA 0.205 4.845 4.640 0.000 0.000 0.241 113 D C -0.210 176.022 176.300 -0.113 0.000 1.257 113 D CA -0.237 53.644 54.000 -0.199 0.000 0.828 113 D CB 0.376 41.060 40.800 -0.193 0.000 1.049 113 D HN 0.398 nan 8.370 nan 0.000 0.490 114 D N 0.510 120.841 120.400 -0.116 0.000 2.485 114 D HA 0.269 4.909 4.640 0.000 0.000 0.229 114 D C 1.486 177.959 176.300 0.288 0.000 1.101 114 D CA -0.447 53.584 54.000 0.051 0.000 0.906 114 D CB 1.100 41.908 40.800 0.014 0.000 1.019 114 D HN 0.152 nan 8.370 nan 0.000 0.516 115 G N 2.863 111.824 108.800 0.267 0.000 2.491 115 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 115 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 115 G C 1.262 176.328 174.900 0.276 0.000 1.180 115 G CA 0.701 45.970 45.100 0.281 0.000 0.774 115 G HN 0.479 nan 8.290 nan 0.000 0.562 116 Q N -0.823 119.122 119.800 0.241 0.000 2.030 116 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 116 Q C 2.256 178.452 176.000 0.325 0.000 0.986 116 Q CA 1.644 57.591 55.803 0.239 0.000 0.843 116 Q CB -0.409 28.448 28.738 0.199 0.000 0.904 116 Q HN 0.691 nan 8.270 nan 0.000 0.420 117 W N 1.547 122.953 121.300 0.176 0.000 2.332 117 W HA -0.259 4.401 4.660 -0.000 0.000 0.321 117 W C 2.838 179.469 176.519 0.186 0.000 1.219 117 W CA 2.241 59.696 57.345 0.183 0.000 1.277 117 W CB -0.707 28.906 29.460 0.255 0.000 1.161 117 W HN 0.095 nan 8.180 nan 0.000 0.476 118 S N -0.951 115.006 115.700 0.428 0.000 2.369 118 S HA -0.391 4.080 4.470 0.000 0.000 0.225 118 S C 2.186 176.863 174.600 0.128 0.000 1.043 118 S CA 1.929 60.287 58.200 0.264 0.000 1.074 118 S CB -1.291 62.241 63.200 0.553 0.000 0.962 118 S HN 0.541 nan 8.310 nan 0.000 0.433 119 H N 1.046 120.176 119.070 0.099 0.000 2.353 119 H HA -0.095 4.461 4.556 0.000 0.000 0.298 119 H C 2.437 177.758 175.328 -0.011 0.000 1.103 119 H CA 1.958 58.020 56.048 0.023 0.000 1.293 119 H CB -0.281 29.497 29.762 0.027 0.000 1.372 119 H HN 0.408 nan 8.280 nan 0.000 0.501 120 R N 0.201 120.735 120.500 0.057 0.000 2.193 120 R HA -0.052 4.288 4.340 0.000 0.000 0.229 120 R C 2.235 178.540 176.300 0.009 0.000 1.110 120 R CA 1.097 57.261 56.100 0.107 0.000 0.988 120 R CB 0.017 30.370 30.300 0.088 0.000 0.871 120 R HN 0.394 nan 8.270 nan 0.000 0.458 121 I N -0.699 119.776 120.570 -0.159 0.000 2.867 121 I HA -0.097 4.073 4.170 0.000 0.000 0.265 121 I C 1.906 177.940 176.117 -0.139 0.000 1.162 121 I CA 1.088 62.271 61.300 -0.195 0.000 1.471 121 I CB 0.205 37.992 38.000 -0.355 0.000 1.123 121 I HN 0.245 nan 8.210 nan 0.000 0.440 122 T N -2.976 111.482 114.554 -0.160 0.000 3.044 122 T HA 0.090 4.440 4.350 0.000 0.000 0.250 122 T C 1.064 175.619 174.700 -0.242 0.000 1.081 122 T CA -0.161 61.854 62.100 -0.143 0.000 1.040 122 T CB -0.071 68.758 68.868 -0.065 0.000 0.962 122 T HN 0.073 nan 8.240 nan 0.000 0.506 123 S N 2.926 118.326 115.700 -0.500 0.000 2.563 123 S HA 0.137 4.607 4.470 0.000 0.000 0.294 123 S C -1.508 172.913 174.600 -0.297 0.000 1.279 123 S CA -1.022 56.799 58.200 -0.630 0.000 1.069 123 S CB 0.785 63.183 63.200 -1.335 0.000 0.828 123 S HN 0.147 nan 8.310 nan 0.000 0.497 124 P HA 0.012 nan 4.420 nan 0.000 0.223 124 P C 0.719 177.996 177.300 -0.038 0.000 1.151 124 P CA 0.904 63.959 63.100 -0.074 0.000 0.787 124 P CB 0.121 31.794 31.700 -0.045 0.000 0.788 125 R N -2.162 118.303 120.500 -0.059 0.000 2.280 125 R HA 0.098 4.438 4.340 0.000 0.000 0.195 125 R C 0.556 176.984 176.300 0.214 0.000 0.935 125 R CA 0.140 56.274 56.100 0.057 0.000 1.033 125 R CB -0.256 30.086 30.300 0.070 0.000 0.964 125 R HN 0.449 nan 8.270 nan 0.000 0.489 126 H N 0.246 119.293 119.070 -0.037 0.000 2.489 126 H HA 0.101 4.657 4.556 0.000 0.000 0.322 126 H C -0.405 174.927 175.328 0.006 0.000 1.091 126 H CA -0.841 55.196 56.048 -0.019 0.000 1.291 126 H CB 1.213 30.932 29.762 -0.072 0.000 1.436 126 H HN 0.031 nan 8.280 nan 0.000 0.480 127 H N 3.824 122.928 119.070 0.056 0.000 2.944 127 H HA 0.127 4.683 4.556 0.000 0.000 0.278 127 H C -1.094 174.232 175.328 -0.004 0.000 1.083 127 H CA -0.104 55.952 56.048 0.013 0.000 1.479 127 H CB 0.018 29.774 29.762 -0.009 0.000 1.486 127 H HN 0.494 nan 8.280 nan 0.000 0.493 128 C N 6.097 125.268 119.300 -0.214 0.000 2.609 128 C HA 0.364 4.824 4.460 0.000 0.000 0.313 128 C C -0.535 174.314 174.990 -0.235 0.000 1.175 128 C CA -0.670 58.271 59.018 -0.130 0.000 1.434 128 C CB 1.012 28.706 27.740 -0.077 0.000 2.005 128 C HN 0.908 nan 8.230 nan 0.000 0.471 129 E N 3.345 123.459 120.200 -0.144 0.000 2.174 129 E HA 0.409 4.759 4.350 0.000 0.000 0.282 129 E C -1.005 175.535 176.600 -0.100 0.000 0.992 129 E CA -0.383 55.945 56.400 -0.121 0.000 0.803 129 E CB 1.379 31.056 29.700 -0.037 0.000 1.090 129 E HN 0.379 nan 8.360 nan 0.000 0.396 130 K N 1.427 121.770 120.400 -0.096 0.000 2.292 130 K HA 0.392 4.712 4.320 0.000 0.000 0.257 130 K C -1.052 175.434 176.600 -0.190 0.000 0.940 130 K CA -0.446 55.726 56.287 -0.191 0.000 0.811 130 K CB 2.052 34.462 32.500 -0.150 0.000 1.120 130 K HN 0.260 nan 8.250 nan 0.000 0.428 131 T N 2.821 117.182 114.554 -0.322 0.000 2.815 131 T HA 0.454 4.804 4.350 0.000 0.000 0.289 131 T C -1.016 173.516 174.700 -0.280 0.000 1.000 131 T CA -0.661 61.340 62.100 -0.164 0.000 0.958 131 T CB 0.144 68.963 68.868 -0.081 0.000 0.944 131 T HN 0.254 nan 8.240 nan 0.000 0.442 132 Y N 1.484 121.793 120.300 0.016 0.000 2.567 132 Y HA 0.688 5.238 4.550 -0.000 0.000 0.333 132 Y C -0.162 175.763 175.900 0.041 0.000 1.106 132 Y CA -1.700 56.407 58.100 0.012 0.000 1.157 132 Y CB 1.028 39.501 38.460 0.022 0.000 1.277 132 Y HN 0.400 nan 8.280 nan 0.000 0.490 133 L N 2.659 124.021 121.223 0.231 0.000 2.277 133 L HA 0.575 4.915 4.340 0.000 0.000 0.284 133 L C -1.260 175.682 176.870 0.120 0.000 1.028 133 L CA -0.671 54.264 54.840 0.158 0.000 0.835 133 L CB 0.335 42.499 42.059 0.175 0.000 1.215 133 L HN 0.414 nan 8.230 nan 0.000 0.425 134 V N 3.984 123.930 119.914 0.054 0.000 2.394 134 V HA 0.496 4.616 4.120 0.000 0.000 0.282 134 V C 0.402 176.406 176.094 -0.150 0.000 1.031 134 V CA -0.469 61.788 62.300 -0.071 0.000 0.881 134 V CB 1.530 33.263 31.823 -0.150 0.000 0.982 134 V HN 0.766 nan 8.190 nan 0.000 0.451 135 T N 6.913 121.366 114.554 -0.170 0.000 2.795 135 T HA 0.658 5.008 4.350 0.000 0.000 0.282 135 T C -0.287 174.259 174.700 -0.255 0.000 0.980 135 T CA -0.218 61.782 62.100 -0.167 0.000 1.012 135 T CB 0.655 69.454 68.868 -0.115 0.000 0.936 135 T HN 0.366 nan 8.240 nan 0.000 0.457 136 L N 2.579 123.657 121.223 -0.240 0.000 2.334 136 L HA 0.484 4.824 4.340 0.000 0.000 0.276 136 L C 1.653 178.444 176.870 -0.132 0.000 1.014 136 L CA -0.884 53.801 54.840 -0.258 0.000 0.815 136 L CB 1.564 43.454 42.059 -0.281 0.000 1.268 136 L HN 0.558 nan 8.230 nan 0.000 0.428 137 E N 1.215 121.361 120.200 -0.090 0.000 2.077 137 E HA -0.083 4.267 4.350 0.000 0.000 0.193 137 E C -0.065 176.537 176.600 0.004 0.000 0.989 137 E CA 1.171 57.570 56.400 -0.001 0.000 0.800 137 E CB 0.324 30.085 29.700 0.101 0.000 0.746 137 E HN 0.591 nan 8.360 nan 0.000 0.452 138 S N 0.795 116.499 115.700 0.006 0.000 2.526 138 S HA 0.480 4.950 4.470 0.000 0.000 0.293 138 S C -2.684 171.920 174.600 0.007 0.000 1.092 138 S CA -1.507 56.702 58.200 0.015 0.000 0.980 138 S CB 1.828 65.052 63.200 0.039 0.000 1.048 138 S HN -0.005 nan 8.310 nan 0.000 0.483 139 P HA -0.071 nan 4.420 nan 0.000 0.263 139 P C -0.271 177.042 177.300 0.022 0.000 1.168 139 P CA 0.021 63.123 63.100 0.004 0.000 0.759 139 P CB 0.290 31.993 31.700 0.005 0.000 0.782 140 V N 3.957 123.885 119.914 0.023 0.000 2.557 140 V HA 0.153 4.273 4.120 0.000 0.000 0.301 140 V C 0.406 176.518 176.094 0.031 0.000 1.026 140 V CA -0.069 62.265 62.300 0.056 0.000 1.137 140 V CB -0.330 31.523 31.823 0.050 0.000 0.917 140 V HN 0.714 nan 8.190 nan 0.000 0.484 141 A N 5.655 128.499 122.820 0.040 0.000 2.511 141 A HA 0.185 4.506 4.320 0.000 0.000 0.242 141 A C 1.345 178.924 177.584 -0.008 0.000 1.069 141 A CA 0.290 52.340 52.037 0.020 0.000 0.763 141 A CB 0.075 19.094 19.000 0.032 0.000 1.001 141 A HN 1.051 nan 8.150 nan 0.000 0.498 142 D N 2.233 122.629 120.400 -0.006 0.000 2.190 142 D HA -0.239 4.401 4.640 0.000 0.000 0.200 142 D C 0.741 177.027 176.300 -0.023 0.000 0.992 142 D CA 1.538 55.529 54.000 -0.014 0.000 0.854 142 D CB -0.171 40.625 40.800 -0.006 0.000 0.936 142 D HN 0.742 nan 8.370 nan 0.000 0.462 143 D N 0.687 121.078 120.400 -0.015 0.000 2.339 143 D HA -0.055 4.585 4.640 0.000 0.000 0.217 143 D C 1.320 177.605 176.300 -0.026 0.000 1.050 143 D CA 0.253 54.246 54.000 -0.012 0.000 0.856 143 D CB -0.095 40.707 40.800 0.004 0.000 0.922 143 D HN 0.026 nan 8.370 nan 0.000 0.518 144 T N 0.914 115.429 114.554 -0.065 0.000 2.652 144 T HA -0.131 4.219 4.350 0.000 0.000 0.267 144 T C 2.086 176.648 174.700 -0.230 0.000 1.039 144 T CA 2.124 64.133 62.100 -0.153 0.000 1.153 144 T CB -0.529 68.168 68.868 -0.285 0.000 0.863 144 T HN 0.384 nan 8.240 nan 0.000 0.428 145 A N 2.014 124.702 122.820 -0.220 0.000 1.879 145 A HA -0.364 3.956 4.320 0.000 0.000 0.222 145 A C 2.103 179.654 177.584 -0.055 0.000 1.368 145 A CA 2.619 54.555 52.037 -0.169 0.000 0.707 145 A CB -1.185 17.763 19.000 -0.087 0.000 0.846 145 A HN 0.671 nan 8.150 nan 0.000 0.468 146 E N -0.893 119.300 120.200 -0.011 0.000 2.048 146 E HA -0.283 4.067 4.350 0.000 0.000 0.202 146 E C 2.292 178.939 176.600 0.079 0.000 1.021 146 E CA 1.425 57.843 56.400 0.030 0.000 0.825 146 E CB -0.343 29.369 29.700 0.020 0.000 0.756 146 E HN 0.676 nan 8.360 nan 0.000 0.454 147 Q N -0.368 119.490 119.800 0.096 0.000 2.224 147 Q HA -0.228 4.112 4.340 0.000 0.000 0.213 147 Q C 2.116 178.263 176.000 0.245 0.000 0.998 147 Q CA 1.479 57.375 55.803 0.155 0.000 0.895 147 Q CB -0.293 28.554 28.738 0.183 0.000 0.926 147 Q HN 0.302 nan 8.270 nan 0.000 0.417 148 F N -0.214 119.690 119.950 -0.078 0.000 2.234 148 F HA 0.001 4.529 4.527 0.000 0.000 0.296 148 F C 2.401 178.172 175.800 -0.048 0.000 1.089 148 F CA 0.521 58.470 58.000 -0.086 0.000 1.343 148 F CB -0.968 37.963 39.000 -0.115 0.000 1.040 148 F HN 0.020 nan 8.300 nan 0.000 0.498 149 A N 0.391 123.312 122.820 0.168 0.000 1.858 149 A HA -0.208 4.113 4.320 0.000 0.000 0.216 149 A C 2.310 179.926 177.584 0.053 0.000 1.190 149 A CA 1.793 53.884 52.037 0.089 0.000 0.617 149 A CB -0.623 18.415 19.000 0.063 0.000 0.827 149 A HN 0.304 nan 8.150 nan 0.000 0.443 150 K N -1.286 119.142 120.400 0.047 0.000 2.002 150 K HA 0.233 4.553 4.320 0.000 0.000 0.209 150 K C 0.933 177.536 176.600 0.005 0.000 1.048 150 K CA 0.803 57.104 56.287 0.023 0.000 0.930 150 K CB -0.333 32.179 32.500 0.021 0.000 0.714 150 K HN 0.723 nan 8.250 nan 0.000 0.438 151 G N 0.109 108.906 108.800 -0.006 0.000 2.335 151 G HA2 0.168 4.128 3.960 0.000 0.000 0.592 151 G HA3 0.168 4.128 3.960 0.000 0.000 0.592 151 G C -1.245 173.605 174.900 -0.083 0.000 1.442 151 G CA -0.539 44.525 45.100 -0.060 0.000 0.976 151 G HN 0.237 nan 8.290 nan 0.000 0.652 152 V N -1.938 117.885 119.914 -0.152 0.000 3.074 152 V HA 0.907 5.027 4.120 0.000 0.000 0.314 152 V C -0.037 175.991 176.094 -0.110 0.000 1.117 152 V CA -0.935 61.282 62.300 -0.138 0.000 1.014 152 V CB 1.952 33.641 31.823 -0.222 0.000 1.057 152 V HN 1.114 nan 8.190 nan 0.000 0.438 153 Q N 1.960 121.714 119.800 -0.076 0.000 2.368 153 Q HA 0.550 4.891 4.340 0.000 0.000 0.256 153 Q C -0.857 175.116 176.000 -0.046 0.000 0.980 153 Q CA -0.603 55.165 55.803 -0.059 0.000 0.887 153 Q CB 1.277 29.984 28.738 -0.051 0.000 1.221 153 Q HN 0.844 nan 8.270 nan 0.000 0.458 154 L N 3.122 124.324 121.223 -0.036 0.000 2.514 154 L HA 0.008 4.348 4.340 0.000 0.000 0.280 154 L C 0.865 177.759 176.870 0.040 0.000 1.223 154 L CA -0.139 54.705 54.840 0.007 0.000 0.864 154 L CB 0.137 42.203 42.059 0.012 0.000 1.118 154 L HN 0.632 nan 8.230 nan 0.000 0.494 155 H N 5.093 124.162 119.070 -0.001 0.000 3.145 155 H HA -0.093 4.463 4.556 0.000 0.000 0.288 155 H C 0.047 175.379 175.328 0.006 0.000 0.969 155 H CA 0.434 56.485 56.048 0.006 0.000 1.444 155 H CB 0.083 29.856 29.762 0.017 0.000 1.500 155 H HN 0.586 nan 8.280 nan 0.000 0.552 156 N N 2.065 120.692 118.700 -0.120 0.000 2.746 156 N HA -0.207 4.533 4.740 0.000 0.000 0.250 156 N C -0.933 174.585 175.510 0.012 0.000 1.055 156 N CA 1.251 54.288 53.050 -0.022 0.000 0.699 156 N CB -1.078 37.481 38.487 0.120 0.000 0.919 156 N HN 0.902 nan 8.380 nan 0.000 0.548 157 E N -0.462 119.729 120.200 -0.015 0.000 2.314 157 E HA 0.509 4.860 4.350 0.000 0.000 0.272 157 E C 0.579 177.166 176.600 -0.022 0.000 0.884 157 E CA -0.594 55.802 56.400 -0.008 0.000 0.753 157 E CB 1.151 30.851 29.700 -0.000 0.000 1.213 157 E HN 0.250 nan 8.360 nan 0.000 0.432 158 K N 0.248 120.638 120.400 -0.017 0.000 1.991 158 K HA 0.001 4.321 4.320 0.000 0.000 0.207 158 K C 0.361 176.949 176.600 -0.021 0.000 1.045 158 K CA 0.953 57.228 56.287 -0.020 0.000 0.937 158 K CB 0.105 32.596 32.500 -0.014 0.000 0.720 158 K HN 0.710 nan 8.250 nan 0.000 0.438 159 D N 0.604 120.993 120.400 -0.018 0.000 2.356 159 D HA 0.160 4.800 4.640 0.000 0.000 0.258 159 D C 0.318 176.601 176.300 -0.028 0.000 1.279 159 D CA 0.174 54.163 54.000 -0.019 0.000 1.016 159 D CB 0.581 41.373 40.800 -0.014 0.000 1.107 159 D HN -0.048 nan 8.370 nan 0.000 0.544 160 L N -0.199 121.006 121.223 -0.030 0.000 2.333 160 L HA 0.266 4.606 4.340 0.000 0.000 0.269 160 L C 0.221 177.059 176.870 -0.053 0.000 1.010 160 L CA -0.878 53.935 54.840 -0.045 0.000 0.818 160 L CB 1.905 43.940 42.059 -0.039 0.000 1.306 160 L HN 0.324 nan 8.230 nan 0.000 0.430 161 T N -0.615 113.888 114.554 -0.085 0.000 2.853 161 T HA 0.140 4.490 4.350 0.000 0.000 0.298 161 T C 0.008 174.663 174.700 -0.075 0.000 0.978 161 T CA -0.621 61.419 62.100 -0.100 0.000 1.152 161 T CB 0.261 69.019 68.868 -0.184 0.000 0.914 161 T HN 0.380 nan 8.240 nan 0.000 0.539 162 K N 4.410 124.782 120.400 -0.046 0.000 2.489 162 K HA 0.093 4.413 4.320 0.000 0.000 0.278 162 K C -1.851 174.739 176.600 -0.017 0.000 1.000 162 K CA -1.341 54.935 56.287 -0.019 0.000 1.012 162 K CB 0.168 32.669 32.500 0.000 0.000 0.903 162 K HN 0.510 nan 8.250 nan 0.000 0.485 163 P HA -0.195 nan 4.420 nan 0.000 0.258 163 P C -1.321 176.003 177.300 0.041 0.000 1.136 163 P CA 0.493 63.608 63.100 0.026 0.000 0.761 163 P CB 0.342 32.064 31.700 0.038 0.000 0.724 164 A N 3.843 126.705 122.820 0.069 0.000 2.371 164 A HA 0.588 4.908 4.320 0.000 0.000 0.311 164 A C -0.106 177.568 177.584 0.150 0.000 1.068 164 A CA -0.718 51.386 52.037 0.111 0.000 0.744 164 A CB 1.883 20.957 19.000 0.125 0.000 1.239 164 A HN 0.442 nan 8.150 nan 0.000 0.435 165 V N 1.391 121.376 119.914 0.118 0.000 2.407 165 V HA 0.743 4.863 4.120 0.000 0.000 0.278 165 V C -0.298 175.849 176.094 0.088 0.000 1.037 165 V CA -0.623 61.730 62.300 0.089 0.000 0.900 165 V CB 0.951 32.812 31.823 0.063 0.000 0.983 165 V HN 0.872 nan 8.190 nan 0.000 0.459 166 L N 4.008 125.253 121.223 0.036 0.000 2.313 166 L HA 0.691 5.031 4.340 0.000 0.000 0.283 166 L C -0.192 176.673 176.870 -0.008 0.000 1.013 166 L CA -0.290 54.548 54.840 -0.004 0.000 0.816 166 L CB 1.595 43.550 42.059 -0.173 0.000 1.236 166 L HN 0.962 nan 8.230 nan 0.000 0.419 167 E N 3.253 123.463 120.200 0.018 0.000 2.227 167 E HA 0.402 4.753 4.350 0.000 0.000 0.268 167 E C -1.534 175.073 176.600 0.011 0.000 0.907 167 E CA -0.799 55.608 56.400 0.012 0.000 0.786 167 E CB 2.455 32.169 29.700 0.022 0.000 1.191 167 E HN 0.432 nan 8.360 nan 0.000 0.411 168 V N 6.533 126.448 119.914 0.002 0.000 2.288 168 V HA 0.089 4.210 4.120 0.000 0.000 0.266 168 V C 1.229 177.325 176.094 0.002 0.000 1.048 168 V CA -0.363 61.938 62.300 0.001 0.000 0.842 168 V CB 0.497 32.315 31.823 -0.007 0.000 1.064 168 V HN 0.740 nan 8.190 nan 0.000 0.472 169 I N 3.004 123.577 120.570 0.005 0.000 2.133 169 I HA -0.013 4.157 4.170 0.000 0.000 0.238 169 I C 1.314 177.429 176.117 -0.004 0.000 1.074 169 I CA 1.625 62.926 61.300 0.002 0.000 1.342 169 I CB -0.701 37.302 38.000 0.004 0.000 1.053 169 I HN 0.730 nan 8.210 nan 0.000 0.404 170 T N -2.309 112.240 114.554 -0.008 0.000 2.896 170 T HA 0.396 4.746 4.350 0.000 0.000 0.297 170 T C -2.005 172.686 174.700 -0.014 0.000 1.108 170 T CA -1.658 60.435 62.100 -0.011 0.000 1.004 170 T CB 2.434 71.293 68.868 -0.015 0.000 1.159 170 T HN -0.138 nan 8.240 nan 0.000 0.499 171 P HA -0.216 nan 4.420 nan 0.000 0.218 171 P C 1.300 178.589 177.300 -0.019 0.000 1.152 171 P CA 2.345 65.438 63.100 -0.012 0.000 0.857 171 P CB -0.295 31.399 31.700 -0.010 0.000 0.787 172 T N -5.897 108.639 114.554 -0.030 0.000 3.054 172 T HA 0.161 4.511 4.350 0.000 0.000 0.255 172 T C 0.725 175.382 174.700 -0.073 0.000 1.035 172 T CA -0.287 61.782 62.100 -0.051 0.000 0.941 172 T CB -0.071 68.767 68.868 -0.049 0.000 1.026 172 T HN 0.108 nan 8.240 nan 0.000 0.533 173 Q N 1.497 121.266 119.800 -0.051 0.000 2.325 173 Q HA 0.594 4.934 4.340 0.000 0.000 0.270 173 Q C -1.297 174.688 176.000 -0.025 0.000 1.020 173 Q CA -0.818 54.955 55.803 -0.050 0.000 0.785 173 Q CB 2.112 30.830 28.738 -0.034 0.000 1.259 173 Q HN 0.387 nan 8.270 nan 0.000 0.452 174 V N 0.880 120.783 119.914 -0.017 0.000 2.925 174 V HA 0.679 4.799 4.120 0.000 0.000 0.311 174 V C -1.220 174.915 176.094 0.069 0.000 1.104 174 V CA -1.135 61.183 62.300 0.029 0.000 0.954 174 V CB 1.967 33.827 31.823 0.060 0.000 1.022 174 V HN 0.850 nan 8.190 nan 0.000 0.427 175 R N 2.739 123.284 120.500 0.075 0.000 2.265 175 R HA 0.739 5.079 4.340 0.000 0.000 0.319 175 R C -1.378 175.001 176.300 0.132 0.000 1.006 175 R CA -0.642 55.517 56.100 0.099 0.000 0.880 175 R CB 1.439 31.780 30.300 0.068 0.000 1.077 175 R HN 0.858 nan 8.270 nan 0.000 0.454 176 L N 3.328 124.667 121.223 0.194 0.000 2.356 176 L HA 0.479 4.820 4.340 0.000 0.000 0.277 176 L C -1.235 175.770 176.870 0.225 0.000 0.996 176 L CA 0.062 55.041 54.840 0.231 0.000 0.822 176 L CB 2.422 44.682 42.059 0.334 0.000 1.256 176 L HN 0.572 nan 8.230 nan 0.000 0.413 177 T N 6.965 121.619 114.554 0.166 0.000 2.770 177 T HA 0.681 5.031 4.350 0.000 0.000 0.283 177 T C -0.352 174.416 174.700 0.114 0.000 0.988 177 T CA -0.175 61.998 62.100 0.120 0.000 0.957 177 T CB 0.568 69.478 68.868 0.070 0.000 0.930 177 T HN 0.613 nan 8.240 nan 0.000 0.443 178 I N 0.181 120.812 120.570 0.102 0.000 2.582 178 I HA 0.607 4.777 4.170 0.000 0.000 0.292 178 I C 0.755 176.853 176.117 -0.031 0.000 1.066 178 I CA -0.949 60.381 61.300 0.051 0.000 1.053 178 I CB 2.389 40.433 38.000 0.073 0.000 1.241 178 I HN 0.551 nan 8.210 nan 0.000 0.421 179 S N 2.316 117.948 115.700 -0.112 0.000 2.575 179 S HA 0.265 4.735 4.470 0.000 0.000 0.215 179 S C 0.403 174.872 174.600 -0.219 0.000 0.966 179 S CA -0.225 57.784 58.200 -0.319 0.000 0.911 179 S CB -0.209 62.638 63.200 -0.588 0.000 0.780 179 S HN 0.815 nan 8.310 nan 0.000 0.514 180 E N 0.554 120.697 120.200 -0.094 0.000 4.111 180 E HA 0.610 4.960 4.350 0.000 0.000 0.312 180 E C 0.291 176.877 176.600 -0.023 0.000 1.208 180 E CA -0.381 55.988 56.400 -0.052 0.000 1.785 180 E CB 0.510 30.191 29.700 -0.032 0.000 1.660 180 E HN 0.360 nan 8.360 nan 0.000 0.734 181 G N 0.509 109.308 108.800 -0.001 0.000 5.005 181 G HA2 0.047 4.007 3.960 0.000 0.000 0.222 181 G HA3 0.047 4.007 3.960 0.000 0.000 0.222 181 G C -0.229 174.696 174.900 0.041 0.000 1.437 181 G CA -0.517 44.598 45.100 0.024 0.000 0.894 181 G HN 0.037 nan 8.290 nan 0.000 0.394 182 R N -0.635 119.887 120.500 0.036 0.000 2.840 182 R HA 0.213 4.553 4.340 0.000 0.000 0.282 182 R C -0.306 176.061 176.300 0.112 0.000 1.133 182 R CA -0.479 55.661 56.100 0.066 0.000 1.208 182 R CB 0.553 30.881 30.300 0.048 0.000 1.160 182 R HN 0.223 nan 8.270 nan 0.000 0.576 183 Y N 1.216 121.518 120.300 0.002 0.000 2.537 183 Y HA -0.061 4.489 4.550 0.000 0.000 0.339 183 Y C 0.172 176.120 175.900 0.081 0.000 1.066 183 Y CA 0.656 58.753 58.100 -0.004 0.000 1.357 183 Y CB -0.502 37.891 38.460 -0.112 0.000 1.175 183 Y HN 0.623 nan 8.280 nan 0.000 0.525 184 H N 4.023 122.816 119.070 -0.461 0.000 2.713 184 H HA -0.310 4.246 4.556 0.000 0.000 0.311 184 H C 1.626 176.856 175.328 -0.163 0.000 1.175 184 H CA 0.773 56.606 56.048 -0.358 0.000 1.143 184 H CB -0.345 29.175 29.762 -0.403 0.000 1.434 184 H HN 0.841 nan 8.280 nan 0.000 0.418 185 Q N 0.393 120.180 119.800 -0.022 0.000 2.061 185 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 185 Q C 2.198 178.159 176.000 -0.065 0.000 0.984 185 Q CA 2.054 57.836 55.803 -0.036 0.000 0.846 185 Q CB 0.190 28.905 28.738 -0.040 0.000 0.902 185 Q HN 0.482 nan 8.270 nan 0.000 0.421 186 V N 1.282 121.128 119.914 -0.113 0.000 2.261 186 V HA -0.296 3.824 4.120 0.000 0.000 0.246 186 V C 2.259 178.402 176.094 0.082 0.000 1.047 186 V CA 2.012 64.289 62.300 -0.039 0.000 1.015 186 V CB -0.546 31.175 31.823 -0.171 0.000 0.642 186 V HN 0.347 nan 8.190 nan 0.000 0.446 187 K N -0.110 120.285 120.400 -0.007 0.000 2.020 187 K HA -0.171 4.149 4.320 0.000 0.000 0.212 187 K C 1.330 177.998 176.600 0.112 0.000 1.050 187 K CA 1.229 57.539 56.287 0.037 0.000 0.929 187 K CB -0.227 32.247 32.500 -0.043 0.000 0.714 187 K HN 0.461 nan 8.250 nan 0.000 0.443 191 A N 0.667 123.627 122.820 0.234 0.000 1.840 191 A HA 0.157 4.477 4.320 0.000 0.000 0.214 191 A C 2.351 180.015 177.584 0.133 0.000 1.198 191 A CA 1.957 54.098 52.037 0.173 0.000 0.608 191 A CB -1.203 17.877 19.000 0.134 0.000 0.839 191 A HN 0.295 nan 8.150 nan 0.000 0.443 192 A N -0.049 122.825 122.820 0.090 0.000 1.903 192 A HA -0.137 4.184 4.320 0.000 0.000 0.219 192 A C 2.037 179.668 177.584 0.078 0.000 1.191 192 A CA 2.443 54.518 52.037 0.064 0.000 0.638 192 A CB -1.397 17.604 19.000 0.001 0.000 0.823 192 A HN 1.313 nan 8.150 nan 0.000 0.451 193 V N -3.013 116.963 119.914 0.105 0.000 3.563 193 V HA 0.516 4.636 4.120 0.000 0.000 0.299 193 V C 0.977 177.151 176.094 0.133 0.000 1.290 193 V CA 0.256 62.630 62.300 0.124 0.000 1.201 193 V CB -1.306 30.620 31.823 0.172 0.000 1.045 193 V HN 1.766 nan 8.190 nan 0.000 0.425 194 G N 1.035 109.915 108.800 0.133 0.000 2.370 194 G HA2 -0.253 3.707 3.960 0.000 0.000 0.295 194 G HA3 -0.253 3.707 3.960 0.000 0.000 0.295 194 G C -0.263 174.729 174.900 0.153 0.000 1.045 194 G CA 0.613 45.788 45.100 0.124 0.000 1.199 194 G HN 0.877 nan 8.290 nan 0.000 0.513 195 N N -0.954 117.870 118.700 0.207 0.000 3.020 195 N HA 0.579 5.319 4.740 0.000 0.000 0.248 195 N C -1.357 174.302 175.510 0.248 0.000 1.480 195 N CA -0.671 52.510 53.050 0.219 0.000 0.874 195 N CB 1.730 40.406 38.487 0.314 0.000 1.433 195 N HN 0.393 nan 8.380 nan 0.000 0.530 196 H N -0.507 118.590 119.070 0.045 0.000 2.679 196 H HA 0.557 5.113 4.556 0.000 0.000 0.360 196 H C -1.287 173.989 175.328 -0.087 0.000 1.105 196 H CA -0.354 55.697 56.048 0.004 0.000 1.196 196 H CB 1.249 31.009 29.762 -0.003 0.000 1.636 196 H HN 0.109 nan 8.280 nan 0.000 0.531 197 V N 6.675 126.167 119.914 -0.704 0.000 2.408 197 V HA 0.067 4.187 4.120 0.000 0.000 0.267 197 V C 0.803 176.428 176.094 -0.782 0.000 1.047 197 V CA 0.003 61.923 62.300 -0.634 0.000 0.937 197 V CB 0.845 32.429 31.823 -0.398 0.000 0.999 197 V HN 0.792 nan 8.190 nan 0.000 0.472 198 V N 3.387 123.025 119.914 -0.460 0.000 2.500 198 V HA 0.181 4.302 4.120 0.000 0.000 0.243 198 V C 0.699 176.684 176.094 -0.182 0.000 1.039 198 V CA 0.973 63.110 62.300 -0.272 0.000 1.053 198 V CB -0.156 31.574 31.823 -0.154 0.000 0.695 198 V HN 0.828 nan 8.190 nan 0.000 0.463 199 E N -0.407 119.689 120.200 -0.173 0.000 2.429 199 E HA 0.706 5.056 4.350 0.000 0.000 0.276 199 E C -1.638 174.899 176.600 -0.105 0.000 0.953 199 E CA -0.690 55.646 56.400 -0.108 0.000 0.787 199 E CB 2.970 32.627 29.700 -0.073 0.000 1.307 199 E HN 0.063 nan 8.360 nan 0.000 0.458 200 L N 1.588 122.786 121.223 -0.042 0.000 2.580 200 L HA 0.341 4.681 4.340 0.000 0.000 0.266 200 L C -1.843 175.108 176.870 0.134 0.000 0.955 200 L CA -0.209 54.629 54.840 -0.003 0.000 0.886 200 L CB 1.450 43.450 42.059 -0.099 0.000 1.263 200 L HN 0.580 nan 8.230 nan 0.000 0.406 201 H N 3.597 122.717 119.070 0.084 0.000 2.539 201 H HA 0.560 5.116 4.556 0.000 0.000 0.332 201 H C -0.781 174.647 175.328 0.168 0.000 1.031 201 H CA -0.426 55.682 56.048 0.100 0.000 1.206 201 H CB 1.218 31.002 29.762 0.037 0.000 1.446 201 H HN 0.666 nan 8.280 nan 0.000 0.496 202 R N 3.842 124.170 120.500 -0.286 0.000 2.234 202 R HA 0.135 4.476 4.340 0.000 0.000 0.324 202 R C 0.266 176.236 176.300 -0.551 0.000 1.054 202 R CA 0.048 55.895 56.100 -0.421 0.000 0.912 202 R CB 0.537 30.610 30.300 -0.377 0.000 1.030 202 R HN 0.844 nan 8.270 nan 0.000 0.455 203 E N 3.322 123.293 120.200 -0.382 0.000 2.162 203 E HA 0.033 4.383 4.350 0.000 0.000 0.193 203 E C 0.370 176.860 176.600 -0.182 0.000 0.953 203 E CA 0.275 56.541 56.400 -0.223 0.000 0.849 203 E CB 0.509 30.157 29.700 -0.087 0.000 0.810 203 E HN 0.400 nan 8.360 nan 0.000 0.470 204 R N 0.654 121.019 120.500 -0.226 0.000 2.725 204 R HA 0.532 4.872 4.340 0.000 0.000 0.277 204 R C -1.715 174.468 176.300 -0.194 0.000 0.987 204 R CA -0.465 55.537 56.100 -0.164 0.000 0.901 204 R CB 1.484 31.719 30.300 -0.108 0.000 1.207 204 R HN -0.067 nan 8.270 nan 0.000 0.463 205 I N 3.996 124.491 120.570 -0.126 0.000 2.500 205 I HA 0.303 4.474 4.170 0.000 0.000 0.286 205 I C 0.863 176.932 176.117 -0.079 0.000 1.063 205 I CA -0.157 61.074 61.300 -0.115 0.000 1.062 205 I CB 1.849 39.791 38.000 -0.095 0.000 1.223 205 I HN 1.053 nan 8.210 nan 0.000 0.435 206 G N 4.701 113.458 108.800 -0.073 0.000 2.672 206 G HA2 -0.338 3.622 3.960 0.000 0.000 0.324 206 G HA3 -0.338 3.622 3.960 0.000 0.000 0.324 206 G C 0.970 175.853 174.900 -0.029 0.000 1.286 206 G CA 0.598 45.671 45.100 -0.045 0.000 1.004 206 G HN 0.918 nan 8.290 nan 0.000 0.548 207 G N -0.254 108.535 108.800 -0.019 0.000 2.985 207 G HA2 0.455 4.416 3.960 0.000 0.000 0.209 207 G HA3 0.455 4.416 3.960 0.000 0.000 0.209 207 G C 0.581 175.482 174.900 0.002 0.000 1.165 207 G CA 0.453 45.550 45.100 -0.006 0.000 0.776 207 G HN 0.675 nan 8.290 nan 0.000 0.541 208 I N 1.176 121.747 120.570 0.002 0.000 2.354 208 I HA 0.301 4.471 4.170 0.000 0.000 0.292 208 I C -0.249 175.864 176.117 -0.006 0.000 0.989 208 I CA -0.348 60.962 61.300 0.017 0.000 1.188 208 I CB 2.072 40.105 38.000 0.056 0.000 1.342 208 I HN -0.192 nan 8.210 nan 0.000 0.457 209 T N 6.249 120.801 114.554 -0.004 0.000 2.918 209 T HA 0.410 4.760 4.350 0.000 0.000 0.286 209 T C -0.461 174.235 174.700 -0.007 0.000 1.026 209 T CA -0.519 61.571 62.100 -0.018 0.000 1.031 209 T CB 1.777 70.637 68.868 -0.013 0.000 1.046 209 T HN 0.234 nan 8.240 nan 0.000 0.479 210 L N 3.292 124.504 121.223 -0.017 0.000 2.410 210 L HA 0.267 4.607 4.340 0.000 0.000 0.273 210 L C -0.156 176.725 176.870 0.018 0.000 1.144 210 L CA -0.187 54.655 54.840 0.003 0.000 0.863 210 L CB 0.069 42.126 42.059 -0.003 0.000 1.140 210 L HN 0.509 nan 8.230 nan 0.000 0.463 211 D N 3.774 124.186 120.400 0.021 0.000 2.449 211 D HA 0.062 4.702 4.640 0.000 0.000 0.236 211 D C 0.835 177.147 176.300 0.021 0.000 1.149 211 D CA 0.800 54.810 54.000 0.017 0.000 0.878 211 D CB 1.130 41.937 40.800 0.012 0.000 1.198 211 D HN 0.732 nan 8.370 nan 0.000 0.446 212 A N 2.061 124.890 122.820 0.014 0.000 2.066 212 A HA -0.136 4.184 4.320 0.000 0.000 0.218 212 A C 0.934 178.522 177.584 0.006 0.000 1.157 212 A CA 1.112 53.157 52.037 0.013 0.000 0.670 212 A CB -0.122 18.883 19.000 0.007 0.000 0.804 212 A HN 0.577 nan 8.150 nan 0.000 0.453 213 D N -1.455 118.946 120.400 0.002 0.000 2.643 213 D HA 0.290 4.930 4.640 0.000 0.000 0.244 213 D C -0.302 175.993 176.300 -0.008 0.000 1.257 213 D CA -0.383 53.614 54.000 -0.005 0.000 0.831 213 D CB -0.154 40.641 40.800 -0.009 0.000 1.043 213 D HN 0.118 nan 8.370 nan 0.000 0.488 214 L N 1.438 122.660 121.223 -0.001 0.000 2.314 214 L HA 0.625 4.965 4.340 0.000 0.000 0.275 214 L C -0.020 176.844 176.870 -0.010 0.000 1.068 214 L CA -0.918 53.919 54.840 -0.006 0.000 0.894 214 L CB 0.151 42.214 42.059 0.008 0.000 1.275 214 L HN 0.180 nan 8.230 nan 0.000 0.432 215 A N 7.554 130.361 122.820 -0.022 0.000 2.531 215 A HA 0.410 4.730 4.320 0.000 0.000 0.236 215 A C -2.164 175.389 177.584 -0.051 0.000 1.062 215 A CA -0.816 51.203 52.037 -0.029 0.000 0.760 215 A CB -0.810 18.175 19.000 -0.024 0.000 0.995 215 A HN 0.640 nan 8.150 nan 0.000 0.501 216 P HA 0.044 nan 4.420 nan 0.000 0.264 216 P C 1.003 178.174 177.300 -0.215 0.000 1.179 216 P CA 1.672 64.703 63.100 -0.116 0.000 0.763 216 P CB 0.492 32.142 31.700 -0.084 0.000 0.806 217 G N 1.621 110.144 108.800 -0.462 0.000 2.284 217 G HA2 -0.220 3.740 3.960 0.000 0.000 0.247 217 G HA3 -0.220 3.740 3.960 0.000 0.000 0.247 217 G C 0.079 174.775 174.900 -0.340 0.000 1.012 217 G CA -0.052 44.529 45.100 -0.865 0.000 0.618 217 G HN 0.598 nan 8.290 nan 0.000 0.521 218 E N -0.208 119.913 120.200 -0.131 0.000 2.283 218 E HA 0.627 4.977 4.350 0.000 0.000 0.271 218 E C -0.171 176.473 176.600 0.073 0.000 1.031 218 E CA -0.414 55.980 56.400 -0.011 0.000 0.868 218 E CB 0.993 30.667 29.700 -0.043 0.000 1.094 218 E HN 0.659 nan 8.360 nan 0.000 0.401 219 Y N -0.983 119.293 120.300 -0.041 0.000 2.689 219 Y HA 0.662 5.212 4.550 0.001 0.000 0.333 219 Y C -1.298 174.628 175.900 0.043 0.000 1.190 219 Y CA -1.361 56.737 58.100 -0.004 0.000 1.063 219 Y CB 1.327 39.770 38.460 -0.028 0.000 1.294 219 Y HN 0.539 nan 8.280 nan 0.000 0.466 220 R N 0.177 120.792 120.500 0.192 0.000 2.634 220 R HA 0.571 4.912 4.340 0.000 0.000 0.263 220 R C -3.560 172.954 176.300 0.356 0.000 1.060 220 R CA -1.853 54.311 56.100 0.106 0.000 0.898 220 R CB 1.616 31.918 30.300 0.003 0.000 1.253 220 R HN 0.436 nan 8.270 nan 0.000 0.461 221 P HA -0.031 nan 4.420 nan 0.000 0.270 221 P C -0.438 176.859 177.300 -0.005 0.000 1.221 221 P CA -0.146 62.995 63.100 0.069 0.000 0.788 221 P CB 0.482 32.180 31.700 -0.004 0.000 0.904 222 L N 0.623 121.779 121.223 -0.111 0.000 2.399 222 L HA 0.304 4.644 4.340 0.000 0.000 0.266 222 L C 0.964 177.772 176.870 -0.103 0.000 1.114 222 L CA -0.505 54.291 54.840 -0.074 0.000 0.804 222 L CB 0.843 42.837 42.059 -0.108 0.000 1.146 222 L HN 0.439 nan 8.230 nan 0.000 0.451 223 T N -2.344 112.166 114.554 -0.073 0.000 2.910 223 T HA 0.123 4.474 4.350 0.000 0.000 0.293 223 T C 0.899 175.533 174.700 -0.110 0.000 1.015 223 T CA -0.680 61.376 62.100 -0.074 0.000 1.094 223 T CB 1.433 70.275 68.868 -0.042 0.000 0.968 223 T HN 0.651 nan 8.240 nan 0.000 0.521 224 E N 0.609 120.746 120.200 -0.106 0.000 2.108 224 E HA -0.304 4.046 4.350 0.000 0.000 0.203 224 E C 1.927 178.464 176.600 -0.104 0.000 1.022 224 E CA 2.036 58.364 56.400 -0.120 0.000 0.823 224 E CB -0.067 29.584 29.700 -0.082 0.000 0.744 224 E HN 0.925 nan 8.360 nan 0.000 0.456 225 E N 0.699 120.860 120.200 -0.066 0.000 2.110 225 E HA -0.216 4.135 4.350 0.000 0.000 0.193 225 E C 1.783 178.364 176.600 -0.032 0.000 0.988 225 E CA 1.562 57.937 56.400 -0.041 0.000 0.804 225 E CB -0.021 29.663 29.700 -0.027 0.000 0.745 225 E HN 0.234 nan 8.360 nan 0.000 0.458 226 E N -0.491 119.686 120.200 -0.037 0.000 2.058 226 E HA -0.182 4.169 4.350 0.000 0.000 0.194 226 E C 1.874 178.487 176.600 0.022 0.000 0.997 226 E CA 1.471 57.870 56.400 -0.001 0.000 0.801 226 E CB -0.127 29.572 29.700 -0.003 0.000 0.746 226 E HN 0.267 nan 8.360 nan 0.000 0.450 227 I N 0.922 121.420 120.570 -0.121 0.000 2.076 227 I HA -0.323 3.847 4.170 0.000 0.000 0.237 227 I C 2.307 178.454 176.117 0.049 0.000 1.059 227 I CA 1.733 62.900 61.300 -0.222 0.000 1.317 227 I CB -0.682 36.925 38.000 -0.656 0.000 1.037 227 I HN 0.116 nan 8.210 nan 0.000 0.398 228 A N -0.231 122.569 122.820 -0.032 0.000 1.986 228 A HA -0.238 4.083 4.320 0.000 0.000 0.220 228 A C 2.419 180.034 177.584 0.051 0.000 1.171 228 A CA 2.433 54.481 52.037 0.019 0.000 0.640 228 A CB -0.968 18.022 19.000 -0.018 0.000 0.811 228 A HN 0.572 nan 8.150 nan 0.000 0.451 229 S N -1.327 114.401 115.700 0.047 0.000 2.486 229 S HA 0.234 4.704 4.470 0.000 0.000 0.220 229 S C 1.934 176.558 174.600 0.039 0.000 1.011 229 S CA 0.970 59.191 58.200 0.035 0.000 0.921 229 S CB -1.070 62.142 63.200 0.019 0.000 0.785 229 S HN 1.200 nan 8.310 nan 0.000 0.517 230 V N 1.761 121.726 119.914 0.085 0.000 2.308 230 V HA 0.078 4.198 4.120 0.000 0.000 0.252 230 V C 1.512 177.574 176.094 -0.053 0.000 1.066 230 V CA 3.560 65.875 62.300 0.024 0.000 1.104 230 V CB -1.608 30.187 31.823 -0.046 0.000 0.786 230 V HN 1.634 nan 8.190 nan 0.000 0.473 231 V N 0.000 119.874 119.914 -0.066 0.000 2.409 231 V HA 0.000 4.120 4.120 0.000 0.000 0.244 231 V CA 0.000 62.265 62.300 -0.059 0.000 1.235 231 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556