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 1yb4_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLGFIGLGIX GSPXAINLAR AGHQLHVTTI GPVADELLSL GAVNVETARQ DATA SEQUENCE VTEFADIIFI XVPDTPQVED VLFGEHGCAK TSLQGKTIVD XSSISPIETK DATA SEQUENCE RFAQRVNEXG ADYLDAPVSG GEIGAREGTL SIXVGGEQKV FDRVKPLFDI DATA SEQUENCE LGKNITLVGG NGDGQTCKVA NQIIVALNIE AVSEALVFAS KAGADPVRVR DATA SEQUENCE QALXGGFASS RILEVHGERX INRTFEPGFK IALHQKDLNL ALQSAKALAL DATA SEQUENCE NLPNTATCQE LFNTCAANGG SQLDHSAXVQ ALELXANHKL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.510 176.600 -0.150 0.000 0.988 2 K CA 0.000 56.137 56.287 -0.251 0.000 0.838 2 K CB 0.000 32.061 32.500 -0.731 0.000 1.064 3 L N 0.886 122.162 121.223 0.089 0.000 2.334 3 L HA 0.825 5.164 4.340 -0.001 0.000 0.273 3 L C 0.517 177.569 176.870 0.303 0.000 1.013 3 L CA -1.135 53.809 54.840 0.174 0.000 0.816 3 L CB 1.943 44.160 42.059 0.263 0.000 1.278 3 L HN 0.595 nan 8.230 nan 0.000 0.431 4 G N 0.706 109.677 108.800 0.284 0.000 2.524 4 G HA2 0.702 4.661 3.960 -0.001 0.000 0.310 4 G HA3 0.702 4.661 3.960 -0.001 0.000 0.310 4 G C -2.022 173.087 174.900 0.350 0.000 1.279 4 G CA -0.282 45.002 45.100 0.306 0.000 0.974 4 G HN 0.316 nan 8.290 nan 0.000 0.484 5 F N 1.284 121.341 119.950 0.177 0.000 2.536 5 F HA 0.595 5.121 4.527 -0.001 0.000 0.322 5 F C -0.304 175.552 175.800 0.093 0.000 1.144 5 F CA -0.778 57.312 58.000 0.149 0.000 0.924 5 F CB 1.960 41.014 39.000 0.091 0.000 1.181 5 F HN 0.219 nan 8.300 nan 0.000 0.438 6 I N 4.703 125.299 120.570 0.044 0.000 2.355 6 I HA 0.660 4.829 4.170 -0.001 0.000 0.288 6 I C -0.035 176.139 176.117 0.094 0.000 0.999 6 I CA -0.682 60.658 61.300 0.068 0.000 1.163 6 I CB 1.462 39.454 38.000 -0.014 0.000 1.316 6 I HN 0.769 nan 8.210 nan 0.000 0.454 7 G N 6.381 115.274 108.800 0.155 0.000 3.445 7 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.686 7 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.686 7 G C -1.037 174.005 174.900 0.236 0.000 1.113 7 G CA -0.985 44.206 45.100 0.152 0.000 0.974 7 G HN 0.563 nan 8.290 nan 0.000 0.492 8 L N 3.074 124.380 121.223 0.139 0.000 2.594 8 L HA 0.544 4.883 4.340 -0.001 0.000 0.245 8 L C 1.288 178.187 176.870 0.049 0.000 1.460 8 L CA -0.052 54.842 54.840 0.090 0.000 0.865 8 L CB 0.685 42.772 42.059 0.046 0.000 1.131 8 L HN 0.800 nan 8.230 nan 0.000 0.506 9 G N 0.554 109.390 108.800 0.060 0.000 2.574 9 G HA2 0.540 4.499 3.960 -0.001 0.000 0.248 9 G HA3 0.540 4.499 3.960 -0.001 0.000 0.248 9 G C 0.409 175.321 174.900 0.019 0.000 1.422 9 G CA -0.786 44.335 45.100 0.035 0.000 1.051 9 G HN 0.328 nan 8.290 nan 0.000 0.560 13 S N 1.458 117.105 115.700 -0.089 0.000 2.359 13 S HA 0.065 4.535 4.470 -0.001 0.000 0.222 13 S C -0.525 173.964 174.600 -0.185 0.000 1.038 13 S CA 1.778 59.897 58.200 -0.135 0.000 1.051 13 S CB -0.757 62.403 63.200 -0.067 0.000 0.944 13 S HN 0.421 nan 8.310 nan 0.000 0.433 17 I N 1.514 121.925 120.570 -0.266 0.000 2.264 17 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 17 I C 2.101 178.148 176.117 -0.118 0.000 1.111 17 I CA 1.563 62.773 61.300 -0.151 0.000 1.382 17 I CB -0.296 37.633 38.000 -0.119 0.000 1.060 17 I HN 0.378 nan 8.210 nan 0.000 0.418 18 N N 0.871 119.489 118.700 -0.138 0.000 2.188 18 N HA -0.093 4.647 4.740 -0.001 0.000 0.184 18 N C 1.907 177.379 175.510 -0.063 0.000 1.018 18 N CA 1.204 54.200 53.050 -0.090 0.000 0.858 18 N CB -0.301 38.132 38.487 -0.090 0.000 0.989 18 N HN 0.319 nan 8.380 nan 0.000 0.426 19 L N 0.229 121.390 121.223 -0.103 0.000 2.156 19 L HA 0.009 4.348 4.340 -0.001 0.000 0.208 19 L C 2.257 179.165 176.870 0.065 0.000 1.095 19 L CA 0.780 55.604 54.840 -0.026 0.000 0.770 19 L CB -0.307 41.676 42.059 -0.126 0.000 0.914 19 L HN 0.093 nan 8.230 nan 0.000 0.439 20 A N -0.148 122.671 122.820 -0.001 0.000 1.929 20 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 20 A C 2.397 179.986 177.584 0.008 0.000 1.176 20 A CA 1.175 53.224 52.037 0.019 0.000 0.628 20 A CB -0.444 18.546 19.000 -0.017 0.000 0.816 20 A HN 0.299 nan 8.150 nan 0.000 0.444 21 R N -0.394 120.100 120.500 -0.010 0.000 2.307 21 R HA 0.096 4.435 4.340 -0.001 0.000 0.199 21 R C 1.551 177.844 176.300 -0.011 0.000 1.000 21 R CA 0.788 56.879 56.100 -0.015 0.000 1.023 21 R CB -0.183 30.103 30.300 -0.023 0.000 0.908 21 R HN 0.429 nan 8.270 nan 0.000 0.473 22 A N -0.419 122.407 122.820 0.011 0.000 2.251 22 A HA 0.240 4.559 4.320 -0.001 0.000 0.209 22 A C 1.208 178.723 177.584 -0.114 0.000 1.187 22 A CA 0.593 52.630 52.037 0.000 0.000 0.823 22 A CB 0.095 19.163 19.000 0.114 0.000 0.846 22 A HN 0.451 nan 8.150 nan 0.000 0.486 23 G N -1.149 107.597 108.800 -0.090 0.000 2.141 23 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.242 23 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.242 23 G C 0.080 174.870 174.900 -0.183 0.000 0.982 23 G CA 0.207 45.224 45.100 -0.137 0.000 0.662 23 G HN 0.644 nan 8.290 nan 0.000 0.527 24 H N 0.042 119.126 119.070 0.023 0.000 2.547 24 H HA 0.430 4.986 4.556 -0.000 0.000 0.362 24 H C 0.509 175.884 175.328 0.079 0.000 1.181 24 H CA 0.131 56.208 56.048 0.048 0.000 1.376 24 H CB 1.043 30.834 29.762 0.048 0.000 1.488 24 H HN 0.393 nan 8.280 nan 0.000 0.583 25 Q N 1.657 121.613 119.800 0.260 0.000 2.274 25 Q HA 0.346 4.686 4.340 -0.001 0.000 0.256 25 Q C -1.419 174.788 176.000 0.345 0.000 0.927 25 Q CA -0.706 55.259 55.803 0.271 0.000 0.939 25 Q CB 0.381 29.309 28.738 0.317 0.000 1.201 25 Q HN 0.270 nan 8.270 nan 0.000 0.426 26 L N 3.678 125.074 121.223 0.288 0.000 2.410 26 L HA 0.419 4.758 4.340 -0.001 0.000 0.270 26 L C -1.064 175.980 176.870 0.291 0.000 0.983 26 L CA -0.245 54.776 54.840 0.301 0.000 0.822 26 L CB 2.104 44.278 42.059 0.192 0.000 1.285 26 L HN 0.703 nan 8.230 nan 0.000 0.409 27 H N 2.360 121.451 119.070 0.035 0.000 2.489 27 H HA 0.777 5.333 4.556 -0.002 0.000 0.343 27 H C -0.683 174.682 175.328 0.062 0.000 1.086 27 H CA -0.929 55.063 56.048 -0.094 0.000 1.198 27 H CB 2.403 32.003 29.762 -0.270 0.000 1.490 27 H HN 0.462 nan 8.280 nan 0.000 0.504 28 V N 0.834 120.824 119.914 0.128 0.000 3.126 28 V HA 0.767 4.886 4.120 -0.001 0.000 0.314 28 V C -0.282 175.864 176.094 0.087 0.000 1.138 28 V CA -0.690 61.694 62.300 0.141 0.000 1.034 28 V CB 2.170 34.058 31.823 0.110 0.000 1.075 28 V HN 0.742 nan 8.190 nan 0.000 0.442 29 T N 0.806 115.420 114.554 0.100 0.000 3.193 29 T HA 0.622 4.972 4.350 -0.001 0.000 0.332 29 T C -1.016 173.727 174.700 0.071 0.000 1.208 29 T CA 0.312 62.450 62.100 0.064 0.000 1.080 29 T CB 1.447 70.347 68.868 0.054 0.000 1.180 29 T HN 1.483 nan 8.240 nan 0.000 0.469 30 T N 3.701 118.285 114.554 0.050 0.000 2.883 30 T HA 0.593 4.942 4.350 -0.001 0.000 0.301 30 T C -0.677 174.043 174.700 0.032 0.000 1.158 30 T CA -0.665 61.465 62.100 0.049 0.000 1.007 30 T CB 0.884 69.782 68.868 0.049 0.000 1.186 30 T HN 0.600 nan 8.240 nan 0.000 0.499 31 I N 4.175 124.763 120.570 0.030 0.000 2.357 31 I HA 0.487 4.656 4.170 -0.001 0.000 0.300 31 I C 1.209 177.336 176.117 0.016 0.000 1.159 31 I CA 0.607 61.920 61.300 0.021 0.000 1.339 31 I CB -0.707 37.305 38.000 0.020 0.000 1.458 31 I HN 0.988 nan 8.210 nan 0.000 0.577 32 G N 7.433 116.240 108.800 0.012 0.000 2.318 32 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.367 32 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.367 32 G C -3.019 171.883 174.900 0.004 0.000 1.260 32 G CA -0.999 44.105 45.100 0.007 0.000 1.055 32 G HN 0.407 nan 8.290 nan 0.000 0.484 33 P HA 0.531 nan 4.420 nan 0.000 0.276 33 P C -0.092 177.204 177.300 -0.007 0.000 1.230 33 P CA -0.122 62.974 63.100 -0.006 0.000 0.776 33 P CB 1.483 33.179 31.700 -0.008 0.000 0.888 34 V N 2.744 122.651 119.914 -0.012 0.000 2.743 34 V HA 0.414 4.533 4.120 -0.001 0.000 0.301 34 V C 0.977 177.057 176.094 -0.024 0.000 1.057 34 V CA -0.803 61.487 62.300 -0.017 0.000 1.006 34 V CB 1.102 32.912 31.823 -0.021 0.000 1.024 34 V HN 0.787 nan 8.190 nan 0.000 0.473 35 A N 2.063 124.865 122.820 -0.030 0.000 2.511 35 A HA 0.129 4.449 4.320 -0.001 0.000 0.242 35 A C 1.118 178.682 177.584 -0.034 0.000 1.069 35 A CA -0.177 51.840 52.037 -0.033 0.000 0.763 35 A CB -0.113 18.861 19.000 -0.042 0.000 1.001 35 A HN 0.948 nan 8.150 nan 0.000 0.498 36 D N 1.148 121.530 120.400 -0.030 0.000 2.117 36 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 36 D C 1.592 177.872 176.300 -0.032 0.000 0.987 36 D CA 1.716 55.698 54.000 -0.029 0.000 0.829 36 D CB 0.004 40.789 40.800 -0.025 0.000 0.961 36 D HN 0.877 nan 8.370 nan 0.000 0.460 37 E N 0.096 120.275 120.200 -0.033 0.000 2.160 37 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 37 E C 2.105 178.680 176.600 -0.042 0.000 0.991 37 E CA 0.410 56.788 56.400 -0.036 0.000 0.810 37 E CB 0.044 29.723 29.700 -0.036 0.000 0.742 37 E HN 0.081 nan 8.360 nan 0.000 0.466 38 L N 0.519 121.713 121.223 -0.049 0.000 2.023 38 L HA -0.100 4.239 4.340 -0.001 0.000 0.205 38 L C 2.103 178.945 176.870 -0.046 0.000 1.073 38 L CA 1.465 56.271 54.840 -0.056 0.000 0.745 38 L CB -0.474 41.543 42.059 -0.069 0.000 0.900 38 L HN 0.144 nan 8.230 nan 0.000 0.435 39 L N -0.839 120.358 121.223 -0.044 0.000 2.191 39 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 39 L C 2.617 179.464 176.870 -0.039 0.000 1.103 39 L CA 1.307 56.120 54.840 -0.045 0.000 0.769 39 L CB -0.823 41.208 42.059 -0.047 0.000 0.908 39 L HN 0.376 nan 8.230 nan 0.000 0.438 40 S N -0.054 115.625 115.700 -0.035 0.000 2.469 40 S HA -0.049 4.420 4.470 -0.001 0.000 0.238 40 S C 1.527 176.111 174.600 -0.027 0.000 0.998 40 S CA 0.852 59.034 58.200 -0.030 0.000 0.957 40 S CB -0.102 63.081 63.200 -0.028 0.000 0.764 40 S HN 0.409 nan 8.310 nan 0.000 0.514 41 L N 0.075 121.281 121.223 -0.027 0.000 2.769 41 L HA 0.432 4.772 4.340 -0.001 0.000 0.240 41 L C 1.558 178.421 176.870 -0.012 0.000 1.163 41 L CA 0.359 55.186 54.840 -0.021 0.000 0.962 41 L CB 0.472 42.517 42.059 -0.023 0.000 1.258 41 L HN 0.451 nan 8.230 nan 0.000 0.513 42 G N -0.314 108.476 108.800 -0.017 0.000 2.278 42 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.210 42 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.210 42 G C 0.530 175.419 174.900 -0.019 0.000 1.000 42 G CA -0.237 44.856 45.100 -0.011 0.000 0.635 42 G HN 0.415 nan 8.290 nan 0.000 0.495 43 A N 0.273 123.082 122.820 -0.019 0.000 2.565 43 A HA 0.504 4.823 4.320 -0.001 0.000 0.237 43 A C 0.478 178.005 177.584 -0.094 0.000 1.053 43 A CA 1.069 53.090 52.037 -0.026 0.000 0.755 43 A CB 0.514 19.499 19.000 -0.024 0.000 0.980 43 A HN 1.222 nan 8.150 nan 0.000 0.506 44 V N 3.834 123.640 119.914 -0.179 0.000 2.357 44 V HA 0.187 4.306 4.120 -0.001 0.000 0.284 44 V C 0.163 176.101 176.094 -0.260 0.000 1.018 44 V CA -0.765 61.341 62.300 -0.324 0.000 0.841 44 V CB 1.311 32.702 31.823 -0.720 0.000 0.991 44 V HN 0.928 nan 8.190 nan 0.000 0.437 45 N N 4.617 123.219 118.700 -0.164 0.000 2.401 45 N HA 0.342 5.081 4.740 -0.001 0.000 0.255 45 N C -0.237 175.207 175.510 -0.110 0.000 1.110 45 N CA -0.236 52.755 53.050 -0.098 0.000 0.949 45 N CB 1.176 39.626 38.487 -0.062 0.000 1.110 45 N HN 0.592 nan 8.380 nan 0.000 0.490 46 V N 1.469 121.331 119.914 -0.085 0.000 3.503 46 V HA 0.476 4.595 4.120 -0.001 0.000 0.294 46 V C 1.057 177.138 176.094 -0.021 0.000 1.102 46 V CA -0.301 61.961 62.300 -0.063 0.000 0.979 46 V CB 1.020 32.824 31.823 -0.031 0.000 1.240 46 V HN 0.692 nan 8.190 nan 0.000 0.444 47 E N -0.319 119.876 120.200 -0.009 0.000 2.251 47 E HA 0.131 4.480 4.350 -0.001 0.000 0.194 47 E C 0.635 177.249 176.600 0.023 0.000 0.964 47 E CA 0.880 57.284 56.400 0.007 0.000 0.868 47 E CB 0.495 30.201 29.700 0.010 0.000 0.828 47 E HN 1.007 nan 8.360 nan 0.000 0.481 48 T N -3.912 110.654 114.554 0.020 0.000 2.887 48 T HA 0.620 4.969 4.350 -0.001 0.000 0.292 48 T C 0.859 175.572 174.700 0.022 0.000 1.087 48 T CA -0.292 61.825 62.100 0.029 0.000 1.009 48 T CB 1.563 70.451 68.868 0.033 0.000 1.203 48 T HN -0.059 nan 8.240 nan 0.000 0.518 49 A N 0.639 123.471 122.820 0.019 0.000 1.972 49 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 49 A C 2.357 179.937 177.584 -0.006 0.000 1.169 49 A CA 1.692 53.731 52.037 0.003 0.000 0.635 49 A CB -0.878 18.108 19.000 -0.023 0.000 0.810 49 A HN 0.927 nan 8.150 nan 0.000 0.446 50 R N -0.237 120.252 120.500 -0.018 0.000 2.091 50 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 50 R C 2.183 178.471 176.300 -0.020 0.000 1.136 50 R CA 1.969 58.046 56.100 -0.038 0.000 0.959 50 R CB -0.305 29.938 30.300 -0.094 0.000 0.856 50 R HN 0.708 nan 8.270 nan 0.000 0.437 51 Q N -0.302 119.492 119.800 -0.009 0.000 2.123 51 Q HA -0.077 4.263 4.340 -0.001 0.000 0.199 51 Q C 2.200 178.269 176.000 0.115 0.000 0.966 51 Q CA 1.387 57.212 55.803 0.038 0.000 0.845 51 Q CB 0.138 28.890 28.738 0.023 0.000 0.907 51 Q HN 0.197 nan 8.270 nan 0.000 0.439 52 V N 0.902 120.882 119.914 0.110 0.000 2.287 52 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 52 V C 2.167 178.351 176.094 0.151 0.000 1.053 52 V CA 2.281 64.684 62.300 0.172 0.000 1.027 52 V CB -0.875 31.024 31.823 0.127 0.000 0.646 52 V HN 0.447 nan 8.190 nan 0.000 0.447 53 T N -0.422 114.167 114.554 0.058 0.000 2.777 53 T HA -0.184 4.165 4.350 -0.001 0.000 0.266 53 T C 1.758 176.459 174.700 0.001 0.000 1.040 53 T CA 1.533 63.633 62.100 0.001 0.000 1.141 53 T CB -0.294 68.555 68.868 -0.033 0.000 0.868 53 T HN 0.600 nan 8.240 nan 0.000 0.444 54 E N 0.230 120.448 120.200 0.031 0.000 2.160 54 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 54 E C 1.798 178.424 176.600 0.043 0.000 0.991 54 E CA 0.974 57.391 56.400 0.028 0.000 0.810 54 E CB -0.226 29.499 29.700 0.041 0.000 0.742 54 E HN 0.534 nan 8.360 nan 0.000 0.466 55 F N 1.206 121.113 119.950 -0.072 0.000 2.179 55 F HA 0.195 4.721 4.527 -0.002 0.000 0.292 55 F C 0.931 176.632 175.800 -0.163 0.000 1.089 55 F CA 0.528 58.439 58.000 -0.148 0.000 1.295 55 F CB -0.105 38.716 39.000 -0.299 0.000 1.041 55 F HN -0.185 nan 8.300 nan 0.000 0.487 56 A N 0.446 123.015 122.820 -0.418 0.000 2.286 56 A HA 0.282 4.601 4.320 -0.001 0.000 0.286 56 A C 0.600 177.997 177.584 -0.312 0.000 1.097 56 A CA -0.014 51.731 52.037 -0.487 0.000 0.821 56 A CB 0.121 19.025 19.000 -0.160 0.000 1.076 56 A HN 0.434 nan 8.150 nan 0.000 0.490 57 D N 0.096 120.317 120.400 -0.299 0.000 2.277 57 D HA 0.124 4.763 4.640 -0.001 0.000 0.209 57 D C 0.050 176.222 176.300 -0.213 0.000 0.970 57 D CA 1.288 55.156 54.000 -0.221 0.000 0.874 57 D CB 0.231 40.912 40.800 -0.198 0.000 0.982 57 D HN 0.491 nan 8.370 nan 0.000 0.504 58 I N 1.627 122.055 120.570 -0.237 0.000 2.410 58 I HA 0.233 4.403 4.170 -0.001 0.000 0.286 58 I C -0.967 174.933 176.117 -0.362 0.000 1.009 58 I CA -0.770 60.324 61.300 -0.342 0.000 1.111 58 I CB 1.924 39.683 38.000 -0.402 0.000 1.262 58 I HN -0.336 nan 8.210 nan 0.000 0.443 59 I N 6.697 127.032 120.570 -0.392 0.000 2.321 59 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 59 I C -0.335 175.499 176.117 -0.471 0.000 0.998 59 I CA -0.031 61.088 61.300 -0.302 0.000 1.227 59 I CB 0.541 38.423 38.000 -0.197 0.000 1.368 59 I HN 0.218 nan 8.210 nan 0.000 0.466 60 F N 6.265 126.032 119.950 -0.304 0.000 2.397 60 F HA 0.650 5.176 4.527 -0.001 0.000 0.331 60 F C 0.490 175.901 175.800 -0.648 0.000 1.090 60 F CA -0.262 57.423 58.000 -0.525 0.000 1.065 60 F CB 0.937 39.466 39.000 -0.785 0.000 1.184 60 F HN 0.214 nan 8.300 nan 0.000 0.499 64 P HA 0.011 nan 4.420 nan 0.000 0.216 64 P C -0.199 177.135 177.300 0.057 0.000 1.153 64 P CA 2.112 65.240 63.100 0.046 0.000 0.858 64 P CB -0.052 31.668 31.700 0.033 0.000 0.789 65 D N -5.545 114.894 120.400 0.065 0.000 2.610 65 D HA 0.189 4.829 4.640 -0.001 0.000 0.271 65 D C 0.522 176.892 176.300 0.118 0.000 1.174 65 D CA -0.732 53.317 54.000 0.082 0.000 0.949 65 D CB -0.224 40.617 40.800 0.069 0.000 1.430 65 D HN -0.382 nan 8.370 nan 0.000 0.467 66 T N -0.334 114.305 114.554 0.142 0.000 2.737 66 T HA -0.063 4.287 4.350 -0.001 0.000 0.269 66 T C -1.148 173.703 174.700 0.251 0.000 1.040 66 T CA 1.847 64.083 62.100 0.226 0.000 1.142 66 T CB -0.968 68.006 68.868 0.177 0.000 0.861 66 T HN 0.405 nan 8.240 nan 0.000 0.456 67 P HA -0.003 nan 4.420 nan 0.000 0.217 67 P C 1.604 178.950 177.300 0.077 0.000 1.151 67 P CA 0.921 64.096 63.100 0.126 0.000 0.828 67 P CB 0.025 31.779 31.700 0.090 0.000 0.788 68 Q N -0.723 119.115 119.800 0.063 0.000 2.046 68 Q HA -0.085 4.254 4.340 -0.001 0.000 0.200 68 Q C 2.155 178.148 176.000 -0.010 0.000 0.975 68 Q CA 1.213 57.032 55.803 0.026 0.000 0.836 68 Q CB -1.485 27.271 28.738 0.031 0.000 0.896 68 Q HN -0.004 nan 8.270 nan 0.000 0.428 69 V N 1.083 121.010 119.914 0.022 0.000 2.332 69 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 69 V C 2.315 178.261 176.094 -0.247 0.000 1.055 69 V CA 1.940 64.220 62.300 -0.033 0.000 1.038 69 V CB -0.475 31.431 31.823 0.139 0.000 0.651 69 V HN 0.424 nan 8.190 nan 0.000 0.450 70 E N 0.168 120.236 120.200 -0.221 0.000 2.051 70 E HA -0.267 4.082 4.350 -0.001 0.000 0.192 70 E C 1.979 178.474 176.600 -0.176 0.000 0.991 70 E CA 2.024 58.210 56.400 -0.356 0.000 0.799 70 E CB -0.226 29.484 29.700 0.018 0.000 0.748 70 E HN 0.718 nan 8.360 nan 0.000 0.449 71 D N -0.736 119.616 120.400 -0.080 0.000 2.117 71 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 71 D C 2.061 178.298 176.300 -0.104 0.000 0.982 71 D CA 1.139 55.111 54.000 -0.046 0.000 0.828 71 D CB 0.209 41.004 40.800 -0.010 0.000 0.967 71 D HN -0.008 nan 8.370 nan 0.000 0.464 72 V N 0.450 120.280 119.914 -0.141 0.000 2.392 72 V HA -0.218 3.901 4.120 -0.001 0.000 0.249 72 V C 2.385 178.315 176.094 -0.275 0.000 1.059 72 V CA 1.220 63.426 62.300 -0.156 0.000 1.051 72 V CB -0.360 31.384 31.823 -0.132 0.000 0.658 72 V HN 0.334 nan 8.190 nan 0.000 0.455 73 L N -1.664 119.255 121.223 -0.506 0.000 2.095 73 L HA 0.006 4.346 4.340 -0.001 0.000 0.204 73 L C 1.748 178.008 176.870 -1.017 0.000 1.080 73 L CA 1.506 55.786 54.840 -0.933 0.000 0.759 73 L CB -0.198 40.884 42.059 -1.629 0.000 0.914 73 L HN 0.346 nan 8.230 nan 0.000 0.439 74 F N -0.999 118.888 119.950 -0.107 0.000 2.729 74 F HA 0.354 4.880 4.527 -0.001 0.000 0.315 74 F C 1.471 177.251 175.800 -0.034 0.000 1.102 74 F CA -0.751 57.212 58.000 -0.062 0.000 1.204 74 F CB -0.815 38.141 39.000 -0.073 0.000 1.052 74 F HN -0.150 nan 8.300 nan 0.000 0.551 75 G N 1.109 109.937 108.800 0.047 0.000 2.661 75 G HA2 0.001 3.960 3.960 -0.001 0.000 0.272 75 G HA3 0.001 3.960 3.960 -0.001 0.000 0.272 75 G C 1.140 176.076 174.900 0.061 0.000 1.296 75 G CA 0.241 45.370 45.100 0.047 0.000 0.998 75 G HN 0.519 nan 8.290 nan 0.000 0.553 76 E N -2.035 118.187 120.200 0.035 0.000 2.204 76 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 76 E C 0.630 177.288 176.600 0.097 0.000 0.990 76 E CA 1.405 57.812 56.400 0.012 0.000 0.821 76 E CB -0.106 29.545 29.700 -0.081 0.000 0.750 76 E HN 0.681 nan 8.360 nan 0.000 0.477 77 H N -0.314 118.759 119.070 0.004 0.000 2.716 77 H HA 0.327 4.882 4.556 -0.001 0.000 0.230 77 H C -0.175 175.145 175.328 -0.012 0.000 1.401 77 H CA -0.702 55.346 56.048 0.001 0.000 1.168 77 H CB 1.061 30.825 29.762 0.004 0.000 1.935 77 H HN 0.200 nan 8.280 nan 0.000 0.538 78 G N -0.671 108.177 108.800 0.079 0.000 2.671 78 G HA2 0.105 4.065 3.960 -0.001 0.000 0.275 78 G HA3 0.105 4.065 3.960 -0.001 0.000 0.275 78 G C 1.106 175.980 174.900 -0.044 0.000 1.368 78 G CA -0.389 44.703 45.100 -0.012 0.000 1.044 78 G HN 0.443 nan 8.290 nan 0.000 0.543 79 C N -0.178 119.056 119.300 -0.109 0.000 2.422 79 C HA 0.096 4.555 4.460 -0.001 0.000 0.279 79 C C 3.229 178.173 174.990 -0.077 0.000 1.305 79 C CA 1.180 60.133 59.018 -0.108 0.000 1.757 79 C CB -1.125 26.515 27.740 -0.167 0.000 1.962 79 C HN 0.708 nan 8.230 nan 0.000 0.499 80 A N -0.223 122.554 122.820 -0.073 0.000 2.169 80 A HA -0.001 4.318 4.320 -0.001 0.000 0.212 80 A C 1.802 179.417 177.584 0.052 0.000 1.153 80 A CA 0.847 52.900 52.037 0.027 0.000 0.756 80 A CB -0.219 18.876 19.000 0.158 0.000 0.813 80 A HN 0.456 nan 8.150 nan 0.000 0.471 81 K N 0.453 120.876 120.400 0.039 0.000 2.611 81 K HA 0.039 4.359 4.320 -0.001 0.000 0.193 81 K C 0.178 176.793 176.600 0.024 0.000 1.026 81 K CA 0.455 56.773 56.287 0.052 0.000 1.063 81 K CB -0.553 31.997 32.500 0.083 0.000 0.839 81 K HN 0.402 nan 8.250 nan 0.000 0.505 82 T N -1.185 113.376 114.554 0.011 0.000 2.864 82 T HA 0.181 4.530 4.350 -0.001 0.000 0.299 82 T C -1.034 173.668 174.700 0.004 0.000 1.166 82 T CA -0.535 61.566 62.100 0.001 0.000 1.007 82 T CB 1.677 70.537 68.868 -0.013 0.000 1.219 82 T HN -0.009 nan 8.240 nan 0.000 0.506 83 S N 1.643 117.343 115.700 0.000 0.000 2.537 83 S HA 0.294 4.763 4.470 -0.001 0.000 0.286 83 S C 0.718 175.312 174.600 -0.010 0.000 1.299 83 S CA -0.273 57.928 58.200 0.000 0.000 1.067 83 S CB -0.314 62.885 63.200 -0.003 0.000 0.864 83 S HN 0.544 nan 8.310 nan 0.000 0.494 84 L N 3.345 124.566 121.223 -0.003 0.000 2.910 84 L HA 0.311 4.651 4.340 -0.001 0.000 0.252 84 L C 0.545 177.407 176.870 -0.013 0.000 1.195 84 L CA -0.269 54.563 54.840 -0.013 0.000 1.003 84 L CB 0.101 42.162 42.059 0.003 0.000 1.328 84 L HN 0.567 nan 8.230 nan 0.000 0.540 85 Q N 1.093 120.886 119.800 -0.012 0.000 2.255 85 Q HA 0.279 4.618 4.340 -0.001 0.000 0.280 85 Q C 1.262 177.246 176.000 -0.026 0.000 1.068 85 Q CA 1.309 57.105 55.803 -0.012 0.000 0.911 85 Q CB 0.618 29.351 28.738 -0.009 0.000 1.157 85 Q HN 0.391 nan 8.270 nan 0.000 0.380 86 G N 3.162 111.947 108.800 -0.025 0.000 2.179 86 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 86 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 86 G C 0.009 174.875 174.900 -0.058 0.000 0.977 86 G CA 0.419 45.496 45.100 -0.038 0.000 0.641 86 G HN 0.540 nan 8.290 nan 0.000 0.533 87 K N 0.143 120.506 120.400 -0.062 0.000 2.117 87 K HA 0.606 4.926 4.320 -0.001 0.000 0.240 87 K C -0.293 176.249 176.600 -0.097 0.000 1.031 87 K CA 0.179 56.410 56.287 -0.093 0.000 0.909 87 K CB 0.718 33.161 32.500 -0.095 0.000 1.097 87 K HN 0.113 nan 8.250 nan 0.000 0.492 88 T N 1.338 115.802 114.554 -0.150 0.000 2.937 88 T HA 0.395 4.744 4.350 -0.001 0.000 0.297 88 T C -0.619 173.920 174.700 -0.269 0.000 0.991 88 T CA -0.668 61.322 62.100 -0.183 0.000 0.990 88 T CB 0.607 69.344 68.868 -0.218 0.000 0.991 88 T HN 0.237 nan 8.240 nan 0.000 0.440 89 I N 3.051 123.465 120.570 -0.260 0.000 2.336 89 I HA 0.416 4.585 4.170 -0.001 0.000 0.292 89 I C -0.298 175.508 176.117 -0.517 0.000 0.991 89 I CA -0.608 60.475 61.300 -0.360 0.000 1.227 89 I CB 1.629 39.462 38.000 -0.278 0.000 1.366 89 I HN 0.352 nan 8.210 nan 0.000 0.466 90 V N 5.528 125.122 119.914 -0.532 0.000 2.304 90 V HA 0.329 4.449 4.120 -0.001 0.000 0.278 90 V C -0.216 175.707 176.094 -0.284 0.000 1.018 90 V CA -0.647 61.391 62.300 -0.436 0.000 0.814 90 V CB 1.108 32.630 31.823 -0.501 0.000 1.021 90 V HN 0.668 nan 8.190 nan 0.000 0.440 94 S N 1.974 117.724 115.700 0.083 0.000 2.415 94 S HA 0.652 5.122 4.470 -0.001 0.000 0.313 94 S C 0.087 174.738 174.600 0.085 0.000 1.067 94 S CA -0.590 57.656 58.200 0.078 0.000 1.099 94 S CB -0.816 62.427 63.200 0.072 0.000 0.991 94 S HN 0.563 nan 8.310 nan 0.000 0.491 95 I N -0.575 120.050 120.570 0.093 0.000 3.343 95 I HA 0.670 4.839 4.170 -0.001 0.000 0.315 95 I C 0.108 176.262 176.117 0.061 0.000 1.153 95 I CA -1.220 60.137 61.300 0.095 0.000 0.952 95 I CB 1.480 39.569 38.000 0.148 0.000 1.287 95 I HN 0.339 nan 8.210 nan 0.000 0.472 96 S N 1.976 117.698 115.700 0.037 0.000 2.626 96 S HA 0.115 4.584 4.470 -0.001 0.000 0.303 96 S C -1.656 172.917 174.600 -0.045 0.000 1.256 96 S CA -0.315 57.879 58.200 -0.011 0.000 1.069 96 S CB 0.256 63.431 63.200 -0.041 0.000 0.807 96 S HN 0.560 nan 8.310 nan 0.000 0.500 97 P HA -0.046 nan 4.420 nan 0.000 0.216 97 P C 1.291 178.540 177.300 -0.084 0.000 1.153 97 P CA 1.162 64.241 63.100 -0.035 0.000 0.848 97 P CB 0.050 31.741 31.700 -0.015 0.000 0.787 98 I N -0.721 119.791 120.570 -0.097 0.000 2.202 98 I HA -0.184 3.986 4.170 -0.001 0.000 0.242 98 I C 2.240 178.222 176.117 -0.226 0.000 1.091 98 I CA 1.322 62.548 61.300 -0.124 0.000 1.368 98 I CB -0.711 37.236 38.000 -0.089 0.000 1.058 98 I HN -0.062 nan 8.210 nan 0.000 0.410 99 E N 0.678 120.692 120.200 -0.310 0.000 2.110 99 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 99 E C 2.233 178.237 176.600 -0.994 0.000 0.988 99 E CA 1.469 57.486 56.400 -0.639 0.000 0.804 99 E CB -0.412 28.913 29.700 -0.626 0.000 0.745 99 E HN 0.444 nan 8.360 nan 0.000 0.458 100 T N 1.569 115.783 114.554 -0.566 0.000 2.652 100 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 100 T C 1.863 176.370 174.700 -0.321 0.000 1.039 100 T CA 1.634 63.525 62.100 -0.348 0.000 1.153 100 T CB -0.138 68.696 68.868 -0.058 0.000 0.863 100 T HN 0.160 nan 8.240 nan 0.000 0.428 101 K N 0.721 120.984 120.400 -0.229 0.000 2.059 101 K HA -0.172 4.148 4.320 -0.001 0.000 0.212 101 K C 2.569 179.059 176.600 -0.182 0.000 1.050 101 K CA 1.519 57.703 56.287 -0.171 0.000 0.927 101 K CB -0.188 32.242 32.500 -0.117 0.000 0.714 101 K HN 0.317 nan 8.250 nan 0.000 0.447 102 R N -0.147 120.227 120.500 -0.211 0.000 2.073 102 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 102 R C 2.349 178.651 176.300 0.002 0.000 1.134 102 R CA 1.505 57.529 56.100 -0.126 0.000 0.952 102 R CB -0.483 29.732 30.300 -0.142 0.000 0.850 102 R HN 0.106 nan 8.270 nan 0.000 0.433 103 F N 1.244 121.134 119.950 -0.099 0.000 2.043 103 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 103 F C 2.738 178.400 175.800 -0.230 0.000 1.121 103 F CA 0.916 58.905 58.000 -0.018 0.000 1.199 103 F CB -1.442 37.564 39.000 0.011 0.000 0.968 103 F HN 0.074 nan 8.300 nan 0.000 0.478 104 A N -0.493 122.014 122.820 -0.522 0.000 1.948 104 A HA -0.299 4.021 4.320 -0.001 0.000 0.220 104 A C 2.277 179.765 177.584 -0.161 0.000 1.177 104 A CA 2.079 53.670 52.037 -0.743 0.000 0.636 104 A CB -1.077 17.486 19.000 -0.728 0.000 0.815 104 A HN 0.546 nan 8.150 nan 0.000 0.449 105 Q N -0.083 119.659 119.800 -0.096 0.000 2.016 105 Q HA -0.221 4.118 4.340 -0.001 0.000 0.200 105 Q C 2.306 178.313 176.000 0.013 0.000 0.978 105 Q CA 1.676 57.462 55.803 -0.029 0.000 0.833 105 Q CB -0.221 28.493 28.738 -0.040 0.000 0.895 105 Q HN 0.819 nan 8.270 nan 0.000 0.427 106 R N 0.332 120.848 120.500 0.026 0.000 2.189 106 R HA -0.073 4.266 4.340 -0.001 0.000 0.223 106 R C 2.100 178.481 176.300 0.136 0.000 1.092 106 R CA 1.374 57.489 56.100 0.025 0.000 0.989 106 R CB -0.899 29.322 30.300 -0.131 0.000 0.876 106 R HN 0.320 nan 8.270 nan 0.000 0.457 107 V N -0.716 119.326 119.914 0.213 0.000 2.719 107 V HA -0.044 4.076 4.120 -0.001 0.000 0.252 107 V C 1.429 177.608 176.094 0.140 0.000 1.065 107 V CA 1.150 63.589 62.300 0.231 0.000 1.086 107 V CB -0.431 31.564 31.823 0.286 0.000 0.700 107 V HN 0.123 nan 8.190 nan 0.000 0.467 108 N N 0.913 119.675 118.700 0.104 0.000 2.142 108 N HA -0.040 4.700 4.740 -0.001 0.000 0.186 108 N C 1.025 176.566 175.510 0.053 0.000 1.023 108 N CA 1.030 54.123 53.050 0.073 0.000 0.852 108 N CB -0.227 38.292 38.487 0.053 0.000 0.998 108 N HN 0.727 nan 8.380 nan 0.000 0.424 112 A N 0.037 122.879 122.820 0.037 0.000 2.299 112 A HA 0.780 5.099 4.320 -0.001 0.000 0.332 112 A C -0.957 176.660 177.584 0.055 0.000 1.131 112 A CA -0.483 51.571 52.037 0.029 0.000 0.844 112 A CB 1.315 20.333 19.000 0.029 0.000 1.251 112 A HN 0.029 nan 8.150 nan 0.000 0.486 113 D N -0.484 119.936 120.400 0.034 0.000 2.229 113 D HA 0.462 5.101 4.640 -0.001 0.000 0.249 113 D C -1.532 174.830 176.300 0.104 0.000 1.027 113 D CA 0.591 54.628 54.000 0.061 0.000 0.923 113 D CB 1.459 42.268 40.800 0.015 0.000 1.174 113 D HN 0.444 nan 8.370 nan 0.000 0.443 114 Y N 1.006 121.314 120.300 0.012 0.000 2.425 114 Y HA 0.476 5.025 4.550 -0.001 0.000 0.344 114 Y C -1.229 174.697 175.900 0.044 0.000 0.969 114 Y CA -0.745 57.369 58.100 0.024 0.000 1.052 114 Y CB 1.182 39.678 38.460 0.060 0.000 1.215 114 Y HN 0.178 nan 8.280 nan 0.000 0.451 115 L N 6.699 127.787 121.223 -0.226 0.000 2.406 115 L HA 0.342 4.681 4.340 -0.001 0.000 0.272 115 L C -1.494 175.303 176.870 -0.121 0.000 0.980 115 L CA -0.876 53.951 54.840 -0.021 0.000 0.831 115 L CB 1.861 43.938 42.059 0.030 0.000 1.253 115 L HN 0.683 nan 8.230 nan 0.000 0.406 116 D N 3.183 123.669 120.400 0.143 0.000 2.280 116 D HA 0.474 5.113 4.640 -0.001 0.000 0.236 116 D C -0.380 175.987 176.300 0.112 0.000 1.082 116 D CA -0.496 53.600 54.000 0.160 0.000 0.834 116 D CB 2.782 43.772 40.800 0.316 0.000 1.100 116 D HN 0.468 nan 8.370 nan 0.000 0.486 117 A N 3.944 126.808 122.820 0.073 0.000 3.370 117 A HA 0.368 4.687 4.320 -0.001 0.000 0.295 117 A C -2.587 174.998 177.584 0.002 0.000 1.030 117 A CA -1.056 50.985 52.037 0.007 0.000 0.883 117 A CB 0.614 19.574 19.000 -0.066 0.000 1.191 117 A HN 0.457 nan 8.150 nan 0.000 0.507 118 P HA 0.317 nan 4.420 nan 0.000 0.269 118 P C 0.224 177.523 177.300 -0.002 0.000 1.215 118 P CA 0.322 63.439 63.100 0.028 0.000 0.780 118 P CB 1.340 33.062 31.700 0.037 0.000 0.898 119 V N -1.427 118.494 119.914 0.012 0.000 3.113 119 V HA 0.862 4.981 4.120 -0.001 0.000 0.316 119 V C -0.421 175.667 176.094 -0.010 0.000 1.125 119 V CA -0.806 61.492 62.300 -0.004 0.000 1.026 119 V CB 1.837 33.670 31.823 0.017 0.000 1.080 119 V HN 0.579 nan 8.190 nan 0.000 0.444 120 S N -0.353 115.330 115.700 -0.027 0.000 2.536 120 S HA 0.880 5.349 4.470 -0.001 0.000 0.271 120 S C 0.367 174.944 174.600 -0.037 0.000 1.134 120 S CA 0.178 58.342 58.200 -0.061 0.000 0.897 120 S CB 1.489 64.628 63.200 -0.101 0.000 1.094 120 S HN 2.068 nan 8.310 nan 0.000 0.473 121 G N 0.796 109.575 108.800 -0.034 0.000 2.935 121 G HA2 0.390 4.349 3.960 -0.001 0.000 0.213 121 G HA3 0.390 4.349 3.960 -0.001 0.000 0.213 121 G C 0.638 175.562 174.900 0.039 0.000 0.984 121 G CA 0.351 45.451 45.100 0.000 0.000 0.790 121 G HN 1.821 nan 8.290 nan 0.000 0.538 122 G N 0.722 109.567 108.800 0.074 0.000 2.752 122 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.234 122 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.234 122 G C 0.769 175.710 174.900 0.068 0.000 1.367 122 G CA 0.927 46.098 45.100 0.119 0.000 0.879 122 G HN 1.587 nan 8.290 nan 0.000 0.563 123 E N -0.560 119.674 120.200 0.056 0.000 2.204 123 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 123 E C 2.418 179.030 176.600 0.020 0.000 0.989 123 E CA 1.466 57.883 56.400 0.029 0.000 0.824 123 E CB -0.121 29.589 29.700 0.017 0.000 0.756 123 E HN 0.641 nan 8.360 nan 0.000 0.477 124 I N 1.458 122.043 120.570 0.025 0.000 2.202 124 I HA -0.115 4.054 4.170 -0.001 0.000 0.242 124 I C 2.658 178.783 176.117 0.013 0.000 1.091 124 I CA 1.147 62.456 61.300 0.016 0.000 1.368 124 I CB -0.638 37.374 38.000 0.019 0.000 1.058 124 I HN 0.317 nan 8.210 nan 0.000 0.410 125 G N 0.592 109.404 108.800 0.020 0.000 2.450 125 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.220 125 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.220 125 G C 1.806 176.712 174.900 0.010 0.000 1.130 125 G CA 0.893 46.002 45.100 0.015 0.000 0.760 125 G HN 0.499 nan 8.290 nan 0.000 0.557 126 A N 0.230 123.057 122.820 0.011 0.000 1.970 126 A HA 0.157 4.476 4.320 -0.001 0.000 0.216 126 A C 2.400 179.973 177.584 -0.017 0.000 1.170 126 A CA 1.214 53.252 52.037 0.001 0.000 0.645 126 A CB -0.265 18.739 19.000 0.007 0.000 0.816 126 A HN 0.318 nan 8.150 nan 0.000 0.447 127 R N -0.250 120.242 120.500 -0.014 0.000 2.073 127 R HA -0.055 4.284 4.340 -0.001 0.000 0.229 127 R C 1.176 177.464 176.300 -0.019 0.000 1.120 127 R CA 1.466 57.553 56.100 -0.022 0.000 0.967 127 R CB -0.114 30.177 30.300 -0.016 0.000 0.862 127 R HN 0.618 nan 8.270 nan 0.000 0.436 128 E N -0.707 119.488 120.200 -0.010 0.000 2.465 128 E HA 0.099 4.448 4.350 -0.001 0.000 0.191 128 E C 0.460 177.058 176.600 -0.004 0.000 1.053 128 E CA 0.239 56.635 56.400 -0.006 0.000 0.869 128 E CB 0.787 30.486 29.700 -0.002 0.000 0.977 128 E HN 0.461 nan 8.360 nan 0.000 0.483 129 G N 2.353 111.150 108.800 -0.005 0.000 2.225 129 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.267 129 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.267 129 G C 0.862 175.767 174.900 0.009 0.000 1.024 129 G CA 0.999 46.099 45.100 0.000 0.000 0.784 129 G HN 0.407 nan 8.290 nan 0.000 0.507 130 T N -1.742 112.817 114.554 0.008 0.000 3.145 130 T HA 0.565 4.914 4.350 -0.001 0.000 0.255 130 T C 1.144 175.850 174.700 0.009 0.000 1.039 130 T CA -0.327 61.780 62.100 0.010 0.000 0.928 130 T CB 0.459 69.332 68.868 0.009 0.000 1.029 130 T HN 0.418 nan 8.240 nan 0.000 0.554 131 L N 2.174 123.402 121.223 0.010 0.000 2.529 131 L HA 0.153 4.492 4.340 -0.001 0.000 0.287 131 L C 0.491 177.358 176.870 -0.005 0.000 1.241 131 L CA -0.026 54.818 54.840 0.005 0.000 0.857 131 L CB 0.302 42.368 42.059 0.012 0.000 1.113 131 L HN 0.197 nan 8.230 nan 0.000 0.504 132 S N 3.303 118.994 115.700 -0.015 0.000 2.457 132 S HA 0.629 5.098 4.470 -0.001 0.000 0.289 132 S C -0.099 174.471 174.600 -0.049 0.000 1.163 132 S CA -0.488 57.697 58.200 -0.026 0.000 1.078 132 S CB 0.789 63.974 63.200 -0.025 0.000 0.987 132 S HN 0.307 nan 8.310 nan 0.000 0.482 136 G N 0.964 109.841 108.800 0.127 0.000 2.372 136 G HA2 0.902 4.862 3.960 -0.001 0.000 0.323 136 G HA3 0.902 4.862 3.960 -0.001 0.000 0.323 136 G C 0.021 175.022 174.900 0.169 0.000 1.152 136 G CA 0.082 45.255 45.100 0.122 0.000 0.906 136 G HN 1.759 nan 8.290 nan 0.000 0.460 137 G N 0.910 109.793 108.800 0.138 0.000 2.369 137 G HA2 0.221 4.180 3.960 -0.001 0.000 0.293 137 G HA3 0.221 4.180 3.960 -0.001 0.000 0.293 137 G C -0.951 174.020 174.900 0.118 0.000 1.301 137 G CA -1.037 44.155 45.100 0.154 0.000 0.913 137 G HN 0.663 nan 8.290 nan 0.000 0.540 138 E N 0.155 120.426 120.200 0.118 0.000 2.313 138 E HA 0.225 4.574 4.350 -0.001 0.000 0.276 138 E C 1.187 177.858 176.600 0.118 0.000 1.031 138 E CA -0.282 56.170 56.400 0.088 0.000 0.857 138 E CB 2.031 31.775 29.700 0.073 0.000 1.040 138 E HN 0.607 nan 8.360 nan 0.000 0.408 139 Q N 2.795 122.637 119.800 0.069 0.000 2.012 139 Q HA -0.318 4.022 4.340 -0.001 0.000 0.211 139 Q C 1.434 177.531 176.000 0.162 0.000 1.009 139 Q CA 2.070 57.921 55.803 0.079 0.000 0.866 139 Q CB 0.082 28.828 28.738 0.013 0.000 0.945 139 Q HN 0.266 nan 8.270 nan 0.000 0.414 140 K N -0.544 119.917 120.400 0.103 0.000 2.089 140 K HA -0.171 4.149 4.320 -0.001 0.000 0.210 140 K C 1.877 178.537 176.600 0.100 0.000 1.048 140 K CA 1.562 57.904 56.287 0.090 0.000 0.926 140 K CB -0.596 31.936 32.500 0.053 0.000 0.714 140 K HN 0.158 nan 8.250 nan 0.000 0.448 141 V N 0.347 120.324 119.914 0.105 0.000 2.358 141 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 141 V C 1.929 178.093 176.094 0.117 0.000 1.047 141 V CA 1.803 64.149 62.300 0.078 0.000 1.035 141 V CB -0.545 31.323 31.823 0.075 0.000 0.658 141 V HN 0.258 nan 8.190 nan 0.000 0.452 142 F N 1.610 121.593 119.950 0.056 0.000 2.095 142 F HA -0.231 4.296 4.527 -0.001 0.000 0.298 142 F C 2.326 178.177 175.800 0.085 0.000 1.104 142 F CA 2.143 60.215 58.000 0.120 0.000 1.232 142 F CB -0.316 38.766 39.000 0.136 0.000 0.987 142 F HN 0.213 nan 8.300 nan 0.000 0.475 143 D N 0.187 120.812 120.400 0.374 0.000 2.149 143 D HA -0.234 4.406 4.640 -0.001 0.000 0.198 143 D C 2.276 178.586 176.300 0.016 0.000 0.990 143 D CA 1.371 55.498 54.000 0.211 0.000 0.839 143 D CB -0.527 40.380 40.800 0.178 0.000 0.948 143 D HN 0.354 nan 8.370 nan 0.000 0.460 144 R N 0.550 121.042 120.500 -0.013 0.000 2.092 144 R HA -0.079 4.261 4.340 -0.001 0.000 0.231 144 R C 1.966 178.163 176.300 -0.171 0.000 1.119 144 R CA 0.821 56.877 56.100 -0.074 0.000 0.970 144 R CB 0.126 30.388 30.300 -0.063 0.000 0.864 144 R HN 0.028 nan 8.270 nan 0.000 0.440 145 V N 0.526 120.266 119.914 -0.290 0.000 3.354 145 V HA -0.037 4.082 4.120 -0.001 0.000 0.258 145 V C 1.889 177.606 176.094 -0.628 0.000 1.159 145 V CA 0.801 62.794 62.300 -0.511 0.000 1.125 145 V CB 0.116 31.484 31.823 -0.758 0.000 0.774 145 V HN 0.198 nan 8.190 nan 0.000 0.464 146 K N 1.778 121.898 120.400 -0.467 0.000 2.077 146 K HA -0.206 4.113 4.320 -0.001 0.000 0.213 146 K C -0.402 176.122 176.600 -0.128 0.000 1.051 146 K CA 2.334 58.448 56.287 -0.287 0.000 0.929 146 K CB -1.595 30.795 32.500 -0.184 0.000 0.715 146 K HN 0.336 nan 8.250 nan 0.000 0.451 147 P HA -0.151 nan 4.420 nan 0.000 0.217 147 P C 0.976 178.251 177.300 -0.042 0.000 1.148 147 P CA 1.362 64.441 63.100 -0.036 0.000 0.828 147 P CB -0.000 31.689 31.700 -0.019 0.000 0.783 148 L N -3.309 117.832 121.223 -0.135 0.000 2.095 148 L HA -0.066 4.273 4.340 -0.001 0.000 0.204 148 L C 2.234 179.081 176.870 -0.039 0.000 1.080 148 L CA 1.014 55.771 54.840 -0.137 0.000 0.759 148 L CB -1.022 40.953 42.059 -0.141 0.000 0.914 148 L HN -0.113 nan 8.230 nan 0.000 0.439 149 F N 0.870 120.794 119.950 -0.043 0.000 2.161 149 F HA -0.226 4.301 4.527 -0.001 0.000 0.300 149 F C 2.349 178.124 175.800 -0.041 0.000 1.089 149 F CA 0.971 58.940 58.000 -0.052 0.000 1.282 149 F CB -0.853 38.075 39.000 -0.119 0.000 1.010 149 F HN 0.142 nan 8.300 nan 0.000 0.485 150 D N 0.187 120.672 120.400 0.143 0.000 2.149 150 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 150 D C 2.440 178.776 176.300 0.060 0.000 0.990 150 D CA 1.215 55.267 54.000 0.086 0.000 0.839 150 D CB -0.319 40.517 40.800 0.062 0.000 0.948 150 D HN 0.269 nan 8.370 nan 0.000 0.460 151 I N 0.145 120.742 120.570 0.046 0.000 2.353 151 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 151 I C 2.295 178.421 176.117 0.014 0.000 1.119 151 I CA 0.525 61.840 61.300 0.025 0.000 1.417 151 I CB 0.017 38.027 38.000 0.016 0.000 1.078 151 I HN -0.051 nan 8.210 nan 0.000 0.421 152 L N -0.121 121.118 121.223 0.027 0.000 2.131 152 L HA 0.107 4.446 4.340 -0.001 0.000 0.206 152 L C 1.342 178.233 176.870 0.035 0.000 1.087 152 L CA 0.695 55.550 54.840 0.024 0.000 0.767 152 L CB -0.545 41.549 42.059 0.058 0.000 0.917 152 L HN 0.293 nan 8.230 nan 0.000 0.441 153 G N -1.682 107.149 108.800 0.052 0.000 3.135 153 G HA2 0.362 4.322 3.960 -0.001 0.000 0.278 153 G HA3 0.362 4.322 3.960 -0.001 0.000 0.278 153 G C -0.105 174.815 174.900 0.033 0.000 1.302 153 G CA -0.187 44.932 45.100 0.032 0.000 0.880 153 G HN -0.133 nan 8.290 nan 0.000 0.574 154 K N -1.456 118.958 120.400 0.024 0.000 2.509 154 K HA 0.194 4.513 4.320 -0.001 0.000 0.205 154 K C -0.028 176.590 176.600 0.029 0.000 1.336 154 K CA -0.282 56.021 56.287 0.027 0.000 0.912 154 K CB 0.395 32.907 32.500 0.019 0.000 1.568 154 K HN 0.263 nan 8.250 nan 0.000 0.475 155 N N 1.992 120.702 118.700 0.018 0.000 2.439 155 N HA 0.196 4.935 4.740 -0.001 0.000 0.243 155 N C -1.332 174.186 175.510 0.013 0.000 1.088 155 N CA 0.090 53.151 53.050 0.019 0.000 0.940 155 N CB 0.741 39.233 38.487 0.009 0.000 1.180 155 N HN 0.127 nan 8.380 nan 0.000 0.505 156 I N 1.414 122.012 120.570 0.046 0.000 2.404 156 I HA 0.303 4.472 4.170 -0.001 0.000 0.293 156 I C 0.201 176.400 176.117 0.138 0.000 0.992 156 I CA -0.271 61.066 61.300 0.061 0.000 1.149 156 I CB 1.992 40.047 38.000 0.093 0.000 1.315 156 I HN 0.155 nan 8.210 nan 0.000 0.446 157 T N 6.393 121.017 114.554 0.117 0.000 2.991 157 T HA 0.382 4.731 4.350 -0.001 0.000 0.303 157 T C -0.874 173.831 174.700 0.008 0.000 1.015 157 T CA -0.398 61.736 62.100 0.058 0.000 1.007 157 T CB 1.359 70.230 68.868 0.004 0.000 1.034 157 T HN 0.339 nan 8.240 nan 0.000 0.446 158 L N 5.059 126.130 121.223 -0.254 0.000 2.342 158 L HA 0.389 4.729 4.340 -0.001 0.000 0.285 158 L C 0.690 177.458 176.870 -0.169 0.000 1.095 158 L CA 0.314 54.938 54.840 -0.360 0.000 0.843 158 L CB 0.309 41.855 42.059 -0.854 0.000 1.201 158 L HN 0.565 nan 8.230 nan 0.000 0.445 159 V N 4.863 124.735 119.914 -0.071 0.000 3.608 159 V HA 0.527 4.646 4.120 -0.001 0.000 0.269 159 V C 1.220 177.293 176.094 -0.035 0.000 1.245 159 V CA 0.779 63.053 62.300 -0.044 0.000 1.138 159 V CB -1.069 30.745 31.823 -0.016 0.000 0.841 159 V HN 1.075 nan 8.190 nan 0.000 0.451 160 G N -0.748 108.032 108.800 -0.035 0.000 2.291 160 G HA2 0.309 4.268 3.960 -0.001 0.000 0.249 160 G HA3 0.309 4.268 3.960 -0.001 0.000 0.249 160 G C 0.011 174.917 174.900 0.011 0.000 1.340 160 G CA -0.340 44.748 45.100 -0.019 0.000 1.017 160 G HN 0.521 nan 8.290 nan 0.000 0.470 161 G N -0.728 108.082 108.800 0.017 0.000 2.651 161 G HA2 0.432 4.391 3.960 -0.001 0.000 0.260 161 G HA3 0.432 4.391 3.960 -0.001 0.000 0.260 161 G C 0.246 175.179 174.900 0.056 0.000 1.216 161 G CA 0.109 45.231 45.100 0.037 0.000 0.913 161 G HN 0.851 nan 8.290 nan 0.000 0.535 162 N N 0.019 118.763 118.700 0.073 0.000 2.301 162 N HA 0.264 5.004 4.740 -0.001 0.000 0.267 162 N C 1.240 176.781 175.510 0.051 0.000 1.304 162 N CA 1.282 54.389 53.050 0.096 0.000 0.851 162 N CB 0.354 38.885 38.487 0.073 0.000 1.070 162 N HN 0.949 nan 8.380 nan 0.000 0.483 163 G N 2.238 111.083 108.800 0.075 0.000 2.284 163 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.216 163 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.216 163 G C 0.673 175.595 174.900 0.037 0.000 1.009 163 G CA -0.015 45.108 45.100 0.038 0.000 0.625 163 G HN 0.564 nan 8.290 nan 0.000 0.501 164 D N 1.205 121.627 120.400 0.037 0.000 2.263 164 D HA 0.060 4.700 4.640 -0.001 0.000 0.208 164 D C 2.365 178.684 176.300 0.031 0.000 0.971 164 D CA 1.632 55.647 54.000 0.025 0.000 0.867 164 D CB -0.732 40.078 40.800 0.018 0.000 0.929 164 D HN 0.554 nan 8.370 nan 0.000 0.492 165 G N 0.610 109.440 108.800 0.051 0.000 2.414 165 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.215 165 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.215 165 G C 1.561 176.486 174.900 0.040 0.000 1.188 165 G CA 0.365 45.493 45.100 0.046 0.000 0.783 165 G HN 0.129 nan 8.290 nan 0.000 0.537 166 Q N 0.323 120.156 119.800 0.055 0.000 2.061 166 Q HA -0.092 4.248 4.340 -0.001 0.000 0.204 166 Q C 2.777 178.795 176.000 0.031 0.000 0.984 166 Q CA 1.722 57.554 55.803 0.048 0.000 0.846 166 Q CB -1.224 27.546 28.738 0.053 0.000 0.902 166 Q HN 0.406 nan 8.270 nan 0.000 0.421 167 T N 0.752 115.320 114.554 0.024 0.000 2.746 167 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 167 T C 1.956 176.665 174.700 0.015 0.000 1.039 167 T CA 1.388 63.498 62.100 0.016 0.000 1.142 167 T CB -0.549 68.326 68.868 0.010 0.000 0.866 167 T HN 0.483 nan 8.240 nan 0.000 0.444 168 C N 1.497 120.805 119.300 0.013 0.000 2.425 168 C HA -0.028 4.431 4.460 -0.001 0.000 0.277 168 C C 2.702 177.695 174.990 0.005 0.000 1.280 168 C CA 1.211 60.233 59.018 0.006 0.000 1.744 168 C CB -0.858 26.884 27.740 0.002 0.000 1.989 168 C HN 0.474 nan 8.230 nan 0.000 0.491 169 K N 0.761 121.165 120.400 0.008 0.000 2.057 169 K HA -0.048 4.271 4.320 -0.001 0.000 0.206 169 K C 1.793 178.399 176.600 0.010 0.000 1.050 169 K CA 2.100 58.388 56.287 0.002 0.000 0.935 169 K CB -0.642 31.863 32.500 0.009 0.000 0.715 169 K HN 0.379 nan 8.250 nan 0.000 0.439 170 V N 1.097 121.025 119.914 0.024 0.000 2.287 170 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 170 V C 2.383 178.501 176.094 0.040 0.000 1.053 170 V CA 2.061 64.384 62.300 0.038 0.000 1.027 170 V CB -0.984 30.862 31.823 0.038 0.000 0.646 170 V HN 0.508 nan 8.190 nan 0.000 0.447 171 A N 0.182 123.018 122.820 0.027 0.000 1.933 171 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 171 A C 2.216 179.814 177.584 0.024 0.000 1.175 171 A CA 2.072 54.124 52.037 0.024 0.000 0.628 171 A CB -0.787 18.222 19.000 0.014 0.000 0.814 171 A HN 0.618 nan 8.150 nan 0.000 0.444 172 N N -0.695 118.012 118.700 0.012 0.000 2.142 172 N HA -0.172 4.567 4.740 -0.001 0.000 0.186 172 N C 1.610 177.129 175.510 0.015 0.000 1.023 172 N CA 1.463 54.513 53.050 0.001 0.000 0.852 172 N CB -0.188 38.285 38.487 -0.023 0.000 0.998 172 N HN 0.403 nan 8.380 nan 0.000 0.424 173 Q N 0.650 120.465 119.800 0.024 0.000 2.224 173 Q HA 0.024 4.364 4.340 -0.001 0.000 0.203 173 Q C 2.224 178.371 176.000 0.245 0.000 0.970 173 Q CA 0.470 56.324 55.803 0.084 0.000 0.865 173 Q CB -0.107 28.655 28.738 0.039 0.000 0.922 173 Q HN 0.563 nan 8.270 nan 0.000 0.445 174 I N 0.012 120.667 120.570 0.142 0.000 2.233 174 I HA -0.231 3.939 4.170 -0.001 0.000 0.243 174 I C 2.195 178.363 176.117 0.084 0.000 1.093 174 I CA 0.847 62.218 61.300 0.119 0.000 1.380 174 I CB -0.196 37.846 38.000 0.069 0.000 1.067 174 I HN 0.105 nan 8.210 nan 0.000 0.413 175 I N 0.079 120.683 120.570 0.056 0.000 2.179 175 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 175 I C 2.549 178.679 176.117 0.021 0.000 1.088 175 I CA 1.208 62.523 61.300 0.026 0.000 1.357 175 I CB -0.265 37.744 38.000 0.014 0.000 1.051 175 I HN 0.030 nan 8.210 nan 0.000 0.409 176 V N 1.092 121.037 119.914 0.052 0.000 2.332 176 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 176 V C 2.684 178.799 176.094 0.034 0.000 1.055 176 V CA 2.131 64.454 62.300 0.038 0.000 1.038 176 V CB -0.987 30.896 31.823 0.100 0.000 0.651 176 V HN 0.509 nan 8.190 nan 0.000 0.450 177 A N -0.563 122.338 122.820 0.134 0.000 1.873 177 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 177 A C 2.088 179.603 177.584 -0.115 0.000 1.186 177 A CA 1.658 53.662 52.037 -0.055 0.000 0.616 177 A CB -0.520 18.432 19.000 -0.079 0.000 0.823 177 A HN 0.416 nan 8.150 nan 0.000 0.442 178 L N 0.362 121.548 121.223 -0.061 0.000 2.056 178 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 178 L C 2.072 178.894 176.870 -0.080 0.000 1.078 178 L CA 1.660 56.454 54.840 -0.076 0.000 0.749 178 L CB -0.909 41.127 42.059 -0.040 0.000 0.901 178 L HN 0.320 nan 8.230 nan 0.000 0.433 179 N N -0.396 118.261 118.700 -0.072 0.000 2.120 179 N HA -0.127 4.613 4.740 -0.001 0.000 0.188 179 N C 1.942 177.388 175.510 -0.106 0.000 1.024 179 N CA 1.253 54.258 53.050 -0.075 0.000 0.852 179 N CB -0.247 38.197 38.487 -0.072 0.000 1.003 179 N HN 0.289 nan 8.380 nan 0.000 0.424 180 I N 0.740 121.211 120.570 -0.165 0.000 2.226 180 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 180 I C 2.379 178.426 176.117 -0.117 0.000 1.100 180 I CA 1.017 62.209 61.300 -0.181 0.000 1.374 180 I CB -0.152 37.693 38.000 -0.258 0.000 1.057 180 I HN 0.160 nan 8.210 nan 0.000 0.413 181 E N 1.446 121.559 120.200 -0.144 0.000 2.106 181 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 181 E C 2.201 178.752 176.600 -0.082 0.000 0.984 181 E CA 1.453 57.769 56.400 -0.139 0.000 0.806 181 E CB 0.071 29.659 29.700 -0.187 0.000 0.750 181 E HN 0.448 nan 8.360 nan 0.000 0.458 182 A N 0.619 123.398 122.820 -0.068 0.000 1.873 182 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 182 A C 2.562 180.137 177.584 -0.015 0.000 1.186 182 A CA 1.519 53.532 52.037 -0.041 0.000 0.616 182 A CB -0.721 18.257 19.000 -0.036 0.000 0.823 182 A HN 0.174 nan 8.150 nan 0.000 0.442 183 V N 0.200 120.108 119.914 -0.009 0.000 2.392 183 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 183 V C 2.755 178.872 176.094 0.039 0.000 1.059 183 V CA 2.324 64.638 62.300 0.023 0.000 1.051 183 V CB -0.924 30.919 31.823 0.033 0.000 0.658 183 V HN 0.555 nan 8.190 nan 0.000 0.455 184 S N -0.556 115.158 115.700 0.023 0.000 2.368 184 S HA -0.210 4.260 4.470 -0.001 0.000 0.225 184 S C 1.923 176.549 174.600 0.043 0.000 1.030 184 S CA 1.560 59.782 58.200 0.036 0.000 0.999 184 S CB -0.256 62.947 63.200 0.004 0.000 0.844 184 S HN 0.699 nan 8.310 nan 0.000 0.459 185 E N 1.258 121.470 120.200 0.020 0.000 2.047 185 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 185 E C 2.462 179.109 176.600 0.078 0.000 0.987 185 E CA 0.975 57.392 56.400 0.029 0.000 0.799 185 E CB -0.275 29.415 29.700 -0.017 0.000 0.752 185 E HN 0.497 nan 8.360 nan 0.000 0.449 186 A N 1.181 124.039 122.820 0.065 0.000 1.933 186 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 186 A C 2.188 179.885 177.584 0.188 0.000 1.175 186 A CA 1.122 53.229 52.037 0.116 0.000 0.628 186 A CB -0.535 18.507 19.000 0.070 0.000 0.814 186 A HN 0.119 nan 8.150 nan 0.000 0.444 187 L N -0.859 120.442 121.223 0.130 0.000 2.131 187 L HA -0.078 4.262 4.340 -0.001 0.000 0.206 187 L C 2.432 179.370 176.870 0.115 0.000 1.087 187 L CA 0.618 55.528 54.840 0.117 0.000 0.767 187 L CB -0.169 41.949 42.059 0.098 0.000 0.917 187 L HN 0.226 nan 8.230 nan 0.000 0.441 188 V N -0.490 119.499 119.914 0.124 0.000 2.515 188 V HA -0.294 3.825 4.120 -0.001 0.000 0.250 188 V C 2.139 178.272 176.094 0.066 0.000 1.058 188 V CA 1.775 64.145 62.300 0.117 0.000 1.064 188 V CB -0.606 31.287 31.823 0.116 0.000 0.675 188 V HN 0.442 nan 8.190 nan 0.000 0.461 189 F N 1.867 121.802 119.950 -0.025 0.000 2.128 189 F HA -0.006 4.520 4.527 -0.001 0.000 0.295 189 F C 2.273 178.039 175.800 -0.056 0.000 1.100 189 F CA 1.385 59.353 58.000 -0.054 0.000 1.260 189 F CB -0.606 38.374 39.000 -0.034 0.000 1.009 189 F HN 0.046 nan 8.300 nan 0.000 0.476 190 A N -0.327 122.372 122.820 -0.201 0.000 1.908 190 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 190 A C 2.400 179.830 177.584 -0.258 0.000 1.181 190 A CA 2.040 53.896 52.037 -0.300 0.000 0.627 190 A CB -1.544 17.458 19.000 0.004 0.000 0.818 190 A HN 0.513 nan 8.150 nan 0.000 0.445 191 S N -0.642 114.990 115.700 -0.114 0.000 2.356 191 S HA -0.191 4.278 4.470 -0.001 0.000 0.223 191 S C 2.053 176.572 174.600 -0.136 0.000 1.032 191 S CA 1.915 60.109 58.200 -0.009 0.000 1.005 191 S CB -0.293 63.017 63.200 0.184 0.000 0.867 191 S HN 0.586 nan 8.310 nan 0.000 0.449 192 K N 0.163 120.269 120.400 -0.489 0.000 2.439 192 K HA 0.168 4.487 4.320 -0.001 0.000 0.197 192 K C 1.691 178.047 176.600 -0.405 0.000 1.041 192 K CA 0.747 56.576 56.287 -0.764 0.000 0.970 192 K CB -0.249 31.732 32.500 -0.866 0.000 0.773 192 K HN 0.418 nan 8.250 nan 0.000 0.479 193 A N -0.230 122.323 122.820 -0.446 0.000 2.123 193 A HA 0.186 4.505 4.320 -0.001 0.000 0.214 193 A C 1.457 178.903 177.584 -0.229 0.000 1.152 193 A CA 0.977 52.766 52.037 -0.414 0.000 0.728 193 A CB -0.137 18.435 19.000 -0.714 0.000 0.814 193 A HN 0.473 nan 8.150 nan 0.000 0.464 194 G N -2.256 106.441 108.800 -0.171 0.000 2.231 194 G HA2 0.153 4.113 3.960 -0.001 0.000 0.206 194 G HA3 0.153 4.113 3.960 -0.001 0.000 0.206 194 G C 0.513 175.377 174.900 -0.060 0.000 0.996 194 G CA 0.184 45.236 45.100 -0.081 0.000 0.645 194 G HN 1.453 nan 8.290 nan 0.000 0.498 195 A N 0.163 122.930 122.820 -0.088 0.000 2.346 195 A HA 0.550 4.869 4.320 -0.001 0.000 0.252 195 A C 0.186 177.758 177.584 -0.021 0.000 1.089 195 A CA 0.768 52.775 52.037 -0.051 0.000 0.797 195 A CB 0.394 19.356 19.000 -0.062 0.000 1.047 195 A HN 0.706 nan 8.150 nan 0.000 0.494 196 D N 0.742 121.139 120.400 -0.004 0.000 2.359 196 D HA 0.407 5.046 4.640 -0.001 0.000 0.230 196 D C -1.901 174.409 176.300 0.017 0.000 1.118 196 D CA -1.881 52.124 54.000 0.009 0.000 0.844 196 D CB 1.133 41.938 40.800 0.008 0.000 1.059 196 D HN 0.058 nan 8.370 nan 0.000 0.493 197 P HA -0.240 nan 4.420 nan 0.000 0.218 197 P C 1.422 178.741 177.300 0.033 0.000 1.152 197 P CA 0.866 63.989 63.100 0.038 0.000 0.857 197 P CB 0.266 31.994 31.700 0.047 0.000 0.787 198 V N -0.729 119.200 119.914 0.024 0.000 2.255 198 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 198 V C 2.489 178.595 176.094 0.021 0.000 1.051 198 V CA 1.974 64.286 62.300 0.020 0.000 1.018 198 V CB -0.963 30.867 31.823 0.013 0.000 0.641 198 V HN -0.028 nan 8.190 nan 0.000 0.445 199 R N 0.140 120.651 120.500 0.019 0.000 2.070 199 R HA -0.088 4.251 4.340 -0.001 0.000 0.233 199 R C 2.177 178.492 176.300 0.026 0.000 1.137 199 R CA 1.498 57.610 56.100 0.019 0.000 0.945 199 R CB -1.252 29.058 30.300 0.016 0.000 0.845 199 R HN 0.426 nan 8.270 nan 0.000 0.430 200 V N 0.959 120.892 119.914 0.031 0.000 2.252 200 V HA -0.310 3.809 4.120 -0.001 0.000 0.249 200 V C 2.455 178.576 176.094 0.044 0.000 1.056 200 V CA 2.301 64.626 62.300 0.042 0.000 1.022 200 V CB -0.612 31.242 31.823 0.051 0.000 0.641 200 V HN 0.361 nan 8.190 nan 0.000 0.445 201 R N -0.312 120.214 120.500 0.042 0.000 2.105 201 R HA -0.252 4.088 4.340 -0.001 0.000 0.239 201 R C 2.370 178.690 176.300 0.034 0.000 1.135 201 R CA 2.127 58.252 56.100 0.042 0.000 0.967 201 R CB -0.218 30.107 30.300 0.041 0.000 0.861 201 R HN 0.593 nan 8.270 nan 0.000 0.442 202 Q N -0.372 119.445 119.800 0.029 0.000 2.046 202 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 202 Q C 2.131 178.146 176.000 0.025 0.000 0.975 202 Q CA 1.777 57.594 55.803 0.023 0.000 0.836 202 Q CB -0.093 28.656 28.738 0.019 0.000 0.896 202 Q HN 0.482 nan 8.270 nan 0.000 0.428 203 A N 0.719 123.557 122.820 0.029 0.000 1.865 203 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 203 A C 1.167 178.774 177.584 0.038 0.000 1.191 203 A CA 0.913 52.969 52.037 0.032 0.000 0.623 203 A CB -0.899 18.123 19.000 0.035 0.000 0.826 203 A HN 0.291 nan 8.150 nan 0.000 0.444 207 G N 0.182 108.981 108.800 -0.000 0.000 2.357 207 G HA2 0.330 4.289 3.960 -0.001 0.000 0.289 207 G HA3 0.330 4.289 3.960 -0.001 0.000 0.289 207 G C 0.154 175.052 174.900 -0.003 0.000 1.302 207 G CA -0.408 44.737 45.100 0.075 0.000 0.936 207 G HN 0.663 nan 8.290 nan 0.000 0.513 208 F N 1.340 121.292 119.950 0.004 0.000 2.699 208 F HA 0.263 4.790 4.527 -0.001 0.000 0.298 208 F C 2.732 178.533 175.800 0.002 0.000 1.154 208 F CA 1.220 59.221 58.000 0.002 0.000 1.457 208 F CB 0.253 39.252 39.000 -0.001 0.000 1.106 208 F HN 0.555 nan 8.300 nan 0.000 0.585 209 A N -0.891 122.012 122.820 0.138 0.000 2.119 209 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 209 A C 1.491 179.098 177.584 0.039 0.000 1.152 209 A CA 0.282 52.368 52.037 0.081 0.000 0.708 209 A CB -0.518 18.524 19.000 0.071 0.000 0.805 209 A HN 0.152 nan 8.150 nan 0.000 0.460 210 S N 0.703 116.409 115.700 0.011 0.000 2.546 210 S HA 0.363 4.832 4.470 -0.001 0.000 0.290 210 S C 0.271 174.863 174.600 -0.014 0.000 1.290 210 S CA 0.575 58.768 58.200 -0.011 0.000 1.069 210 S CB -0.125 63.048 63.200 -0.044 0.000 0.846 210 S HN 1.169 nan 8.310 nan 0.000 0.495 211 S N 3.531 119.232 115.700 0.001 0.000 2.611 211 S HA 0.454 4.923 4.470 -0.001 0.000 0.268 211 S C 0.119 174.734 174.600 0.024 0.000 1.156 211 S CA -0.998 57.204 58.200 0.005 0.000 0.817 211 S CB 1.122 64.326 63.200 0.006 0.000 1.122 211 S HN 0.619 nan 8.310 nan 0.000 0.466 212 R N 0.138 120.657 120.500 0.031 0.000 2.115 212 R HA 0.164 4.503 4.340 -0.001 0.000 0.230 212 R C 1.773 178.144 176.300 0.118 0.000 1.111 212 R CA 1.634 57.770 56.100 0.060 0.000 0.976 212 R CB -0.699 29.636 30.300 0.059 0.000 0.870 212 R HN 0.747 nan 8.270 nan 0.000 0.445 213 I N 0.421 121.050 120.570 0.099 0.000 2.202 213 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 213 I C 2.016 178.227 176.117 0.156 0.000 1.091 213 I CA 0.925 62.306 61.300 0.134 0.000 1.368 213 I CB -1.077 36.873 38.000 -0.084 0.000 1.058 213 I HN 0.261 nan 8.210 nan 0.000 0.410 214 L N 1.009 122.280 121.223 0.080 0.000 2.131 214 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 214 L C 2.385 179.302 176.870 0.078 0.000 1.092 214 L CA 1.816 56.700 54.840 0.072 0.000 0.759 214 L CB -0.747 41.340 42.059 0.046 0.000 0.903 214 L HN 0.267 nan 8.230 nan 0.000 0.435 215 E N -1.068 119.177 120.200 0.074 0.000 2.016 215 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 215 E C 1.967 178.598 176.600 0.052 0.000 0.985 215 E CA 1.625 58.057 56.400 0.054 0.000 0.802 215 E CB 0.012 29.736 29.700 0.040 0.000 0.762 215 E HN 0.366 nan 8.360 nan 0.000 0.448 216 V N 0.433 120.389 119.914 0.070 0.000 2.256 216 V HA -0.190 3.929 4.120 -0.001 0.000 0.240 216 V C 2.105 178.168 176.094 -0.052 0.000 1.036 216 V CA 2.187 64.477 62.300 -0.016 0.000 1.008 216 V CB -0.775 30.997 31.823 -0.085 0.000 0.648 216 V HN 0.333 nan 8.190 nan 0.000 0.453 217 H N 0.697 119.798 119.070 0.052 0.000 2.389 217 H HA 0.018 4.574 4.556 -0.001 0.000 0.299 217 H C 2.319 177.688 175.328 0.069 0.000 1.081 217 H CA 1.357 57.448 56.048 0.071 0.000 1.345 217 H CB -0.889 28.904 29.762 0.051 0.000 1.393 217 H HN 0.437 nan 8.280 nan 0.000 0.520 218 G N 0.362 109.266 108.800 0.173 0.000 2.450 218 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.220 218 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.220 218 G C 1.616 176.564 174.900 0.079 0.000 1.130 218 G CA 1.050 46.219 45.100 0.115 0.000 0.760 218 G HN 0.481 nan 8.290 nan 0.000 0.557 219 E N 0.088 120.319 120.200 0.052 0.000 2.028 219 E HA -0.020 4.329 4.350 -0.001 0.000 0.191 219 E C 1.632 178.225 176.600 -0.011 0.000 0.988 219 E CA 0.045 56.453 56.400 0.013 0.000 0.799 219 E CB 0.047 29.744 29.700 -0.005 0.000 0.755 219 E HN 0.354 nan 8.360 nan 0.000 0.447 223 N N 2.832 121.482 118.700 -0.084 0.000 2.550 223 N HA -0.008 4.732 4.740 -0.001 0.000 0.186 223 N C 0.250 175.634 175.510 -0.210 0.000 1.110 223 N CA 0.581 53.561 53.050 -0.117 0.000 0.912 223 N CB -0.005 38.417 38.487 -0.109 0.000 0.968 223 N HN 0.268 nan 8.380 nan 0.000 0.448 224 R N -0.423 119.869 120.500 -0.347 0.000 3.878 224 R HA -0.108 4.231 4.340 -0.001 0.000 0.330 224 R C -0.433 175.288 176.300 -0.965 0.000 1.186 224 R CA 0.949 56.655 56.100 -0.657 0.000 0.885 224 R CB -3.063 27.101 30.300 -0.227 0.000 1.377 224 R HN 0.431 nan 8.270 nan 0.000 0.523 225 T N -1.701 112.409 114.554 -0.740 0.000 2.863 225 T HA 0.487 4.836 4.350 -0.001 0.000 0.299 225 T C 0.637 175.058 174.700 -0.464 0.000 0.973 225 T CA -0.478 61.347 62.100 -0.459 0.000 0.994 225 T CB -0.201 68.536 68.868 -0.219 0.000 0.961 225 T HN 0.107 nan 8.240 nan 0.000 0.552 226 F N 0.304 120.284 119.950 0.050 0.000 2.668 226 F HA 0.358 4.884 4.527 -0.001 0.000 0.301 226 F C 1.094 176.929 175.800 0.058 0.000 1.106 226 F CA -1.447 56.594 58.000 0.069 0.000 1.289 226 F CB -0.153 38.891 39.000 0.073 0.000 1.006 226 F HN 0.546 nan 8.300 nan 0.000 0.535 227 E N 2.637 122.927 120.200 0.151 0.000 2.417 227 E HA 0.036 4.385 4.350 -0.001 0.000 0.261 227 E C -2.103 174.560 176.600 0.105 0.000 1.000 227 E CA -1.667 54.796 56.400 0.105 0.000 0.919 227 E CB 0.164 29.895 29.700 0.052 0.000 0.955 227 E HN -0.041 nan 8.360 nan 0.000 0.455 228 P HA -0.149 nan 4.420 nan 0.000 0.259 228 P C 0.272 177.608 177.300 0.061 0.000 1.155 228 P CA 0.641 63.774 63.100 0.056 0.000 0.759 228 P CB 0.517 32.224 31.700 0.012 0.000 0.753 229 G N 1.532 110.384 108.800 0.086 0.000 2.626 229 G HA2 0.195 4.154 3.960 -0.001 0.000 0.193 229 G HA3 0.195 4.154 3.960 -0.001 0.000 0.193 229 G C -0.613 174.384 174.900 0.162 0.000 1.195 229 G CA 0.199 45.365 45.100 0.110 0.000 0.864 229 G HN 0.463 nan 8.290 nan 0.000 0.790 230 F N 2.134 122.017 119.950 -0.112 0.000 3.543 230 F HA 0.369 4.896 4.527 -0.001 0.000 0.381 230 F C -0.545 175.105 175.800 -0.251 0.000 1.203 230 F CA -1.227 56.622 58.000 -0.252 0.000 1.397 230 F CB 0.527 39.226 39.000 -0.501 0.000 1.902 230 F HN -0.186 nan 8.300 nan 0.000 0.767 231 K N 5.535 125.633 120.400 -0.505 0.000 2.485 231 K HA 0.155 4.474 4.320 -0.001 0.000 0.277 231 K C 1.372 177.722 176.600 -0.418 0.000 0.990 231 K CA 0.082 56.153 56.287 -0.359 0.000 0.994 231 K CB 0.985 33.309 32.500 -0.293 0.000 0.906 231 K HN 0.682 nan 8.250 nan 0.000 0.488 232 I N 2.287 122.712 120.570 -0.242 0.000 2.264 232 I HA -0.342 3.828 4.170 -0.001 0.000 0.248 232 I C 2.269 178.150 176.117 -0.393 0.000 1.111 232 I CA 1.427 62.517 61.300 -0.351 0.000 1.382 232 I CB -0.280 37.578 38.000 -0.236 0.000 1.060 232 I HN 0.813 nan 8.210 nan 0.000 0.418 233 A N 0.762 123.420 122.820 -0.271 0.000 1.940 233 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 233 A C 2.288 179.731 177.584 -0.235 0.000 1.176 233 A CA 1.477 53.388 52.037 -0.209 0.000 0.631 233 A CB -0.720 18.188 19.000 -0.152 0.000 0.814 233 A HN 0.412 nan 8.150 nan 0.000 0.446 234 L N -2.200 118.803 121.223 -0.366 0.000 2.072 234 L HA -0.151 4.188 4.340 -0.001 0.000 0.205 234 L C 2.550 179.282 176.870 -0.229 0.000 1.079 234 L CA 1.703 56.295 54.840 -0.414 0.000 0.752 234 L CB -0.689 40.852 42.059 -0.864 0.000 0.906 234 L HN 0.597 nan 8.230 nan 0.000 0.436 235 H N -0.471 118.412 119.070 -0.312 0.000 2.491 235 H HA -0.121 4.434 4.556 -0.001 0.000 0.290 235 H C 2.332 177.613 175.328 -0.078 0.000 1.050 235 H CA 0.800 56.876 56.048 0.046 0.000 1.309 235 H CB 0.438 30.250 29.762 0.082 0.000 1.392 235 H HN 0.332 nan 8.280 nan 0.000 0.554 236 Q N 0.240 119.989 119.800 -0.085 0.000 2.167 236 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 236 Q C 2.139 178.178 176.000 0.065 0.000 0.970 236 Q CA 0.874 56.672 55.803 -0.008 0.000 0.855 236 Q CB 0.077 28.776 28.738 -0.065 0.000 0.911 236 Q HN 0.441 nan 8.270 nan 0.000 0.438 237 K N 0.760 121.180 120.400 0.033 0.000 2.025 237 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 237 K C 1.454 178.110 176.600 0.094 0.000 1.049 237 K CA 1.365 57.680 56.287 0.047 0.000 0.933 237 K CB 0.162 32.669 32.500 0.013 0.000 0.714 237 K HN 0.063 nan 8.250 nan 0.000 0.438 238 D N 0.994 121.477 120.400 0.138 0.000 2.123 238 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 238 D C 1.964 178.376 176.300 0.187 0.000 0.992 238 D CA 1.005 55.101 54.000 0.161 0.000 0.833 238 D CB -0.092 40.809 40.800 0.168 0.000 0.954 238 D HN 0.232 nan 8.370 nan 0.000 0.455 239 L N 0.780 122.157 121.223 0.257 0.000 2.141 239 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 239 L C 2.224 179.178 176.870 0.140 0.000 1.094 239 L CA 0.579 55.551 54.840 0.219 0.000 0.763 239 L CB -0.420 41.795 42.059 0.261 0.000 0.908 239 L HN 0.053 nan 8.230 nan 0.000 0.437 240 N N 0.825 119.597 118.700 0.120 0.000 2.223 240 N HA -0.160 4.579 4.740 -0.001 0.000 0.185 240 N C 1.905 177.458 175.510 0.072 0.000 1.016 240 N CA 1.129 54.230 53.050 0.084 0.000 0.863 240 N CB 0.096 38.624 38.487 0.069 0.000 0.983 240 N HN 0.342 nan 8.380 nan 0.000 0.429 241 L N 0.520 121.790 121.223 0.077 0.000 2.056 241 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 241 L C 2.499 179.404 176.870 0.058 0.000 1.078 241 L CA 1.056 55.934 54.840 0.063 0.000 0.749 241 L CB -0.552 41.547 42.059 0.067 0.000 0.901 241 L HN 0.137 nan 8.230 nan 0.000 0.433 242 A N 0.471 123.335 122.820 0.073 0.000 1.851 242 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 242 A C 2.170 179.784 177.584 0.050 0.000 1.195 242 A CA 1.616 53.692 52.037 0.064 0.000 0.622 242 A CB -0.882 18.169 19.000 0.086 0.000 0.831 242 A HN 0.361 nan 8.150 nan 0.000 0.444 243 L N -0.816 120.440 121.223 0.055 0.000 2.042 243 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 243 L C 2.875 179.764 176.870 0.032 0.000 1.076 243 L CA 1.281 56.146 54.840 0.042 0.000 0.749 243 L CB -0.619 41.468 42.059 0.046 0.000 0.893 243 L HN 0.385 nan 8.230 nan 0.000 0.432 244 Q N -0.336 119.484 119.800 0.034 0.000 2.170 244 Q HA -0.125 4.214 4.340 -0.001 0.000 0.203 244 Q C 2.462 178.472 176.000 0.017 0.000 0.976 244 Q CA 1.543 57.361 55.803 0.025 0.000 0.858 244 Q CB -0.363 28.391 28.738 0.027 0.000 0.907 244 Q HN 0.457 nan 8.270 nan 0.000 0.433 245 S N 1.034 116.745 115.700 0.018 0.000 2.368 245 S HA -0.072 4.398 4.470 -0.001 0.000 0.224 245 S C 2.026 176.631 174.600 0.008 0.000 1.029 245 S CA 0.911 59.116 58.200 0.009 0.000 0.988 245 S CB -0.230 62.977 63.200 0.011 0.000 0.838 245 S HN 0.510 nan 8.310 nan 0.000 0.462 246 A N 1.952 124.780 122.820 0.014 0.000 1.908 246 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 246 A C 2.046 179.635 177.584 0.008 0.000 1.181 246 A CA 1.932 53.976 52.037 0.012 0.000 0.627 246 A CB -0.558 18.451 19.000 0.017 0.000 0.818 246 A HN 0.467 nan 8.150 nan 0.000 0.445 247 K N -0.479 119.927 120.400 0.010 0.000 2.026 247 K HA -0.086 4.233 4.320 -0.001 0.000 0.208 247 K C 2.208 178.809 176.600 0.003 0.000 1.048 247 K CA 1.242 57.533 56.287 0.007 0.000 0.929 247 K CB -0.346 32.160 32.500 0.010 0.000 0.713 247 K HN 0.364 nan 8.250 nan 0.000 0.439 248 A N 1.208 124.028 122.820 0.001 0.000 1.902 248 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 248 A C 1.959 179.539 177.584 -0.007 0.000 1.181 248 A CA 1.234 53.268 52.037 -0.005 0.000 0.623 248 A CB -0.448 18.546 19.000 -0.010 0.000 0.818 248 A HN 0.345 nan 8.150 nan 0.000 0.443 249 L N -1.426 119.794 121.223 -0.005 0.000 2.591 249 L HA 0.274 4.613 4.340 -0.001 0.000 0.228 249 L C 1.150 178.018 176.870 -0.004 0.000 1.133 249 L CA 0.289 55.125 54.840 -0.006 0.000 0.880 249 L CB -0.490 41.565 42.059 -0.006 0.000 1.033 249 L HN 0.529 nan 8.230 nan 0.000 0.450 250 A N 1.024 123.843 122.820 -0.002 0.000 2.546 250 A HA -0.179 4.141 4.320 -0.001 0.000 0.295 250 A C -0.326 177.258 177.584 -0.000 0.000 1.455 250 A CA 0.456 52.493 52.037 -0.001 0.000 0.730 250 A CB -2.120 16.878 19.000 -0.003 0.000 1.111 250 A HN 0.332 nan 8.150 nan 0.000 0.411 251 L N 0.858 122.082 121.223 0.002 0.000 2.346 251 L HA 0.504 4.843 4.340 -0.001 0.000 0.276 251 L C 0.446 177.318 176.870 0.003 0.000 1.006 251 L CA -0.831 54.011 54.840 0.002 0.000 0.817 251 L CB 1.757 43.818 42.059 0.004 0.000 1.272 251 L HN 0.567 nan 8.230 nan 0.000 0.421 252 N N 4.462 123.163 118.700 0.001 0.000 2.500 252 N HA 0.288 5.027 4.740 -0.001 0.000 0.236 252 N C -1.113 174.397 175.510 0.001 0.000 1.022 252 N CA -0.264 52.786 53.050 0.001 0.000 0.935 252 N CB 0.625 39.111 38.487 -0.002 0.000 1.147 252 N HN 0.510 nan 8.380 nan 0.000 0.512 253 L N 6.175 127.400 121.223 0.004 0.000 2.504 253 L HA 0.340 4.679 4.340 -0.001 0.000 0.249 253 L C -1.125 175.745 176.870 -0.000 0.000 1.120 253 L CA -1.433 53.409 54.840 0.004 0.000 0.997 253 L CB 1.113 43.179 42.059 0.011 0.000 1.349 253 L HN 0.275 nan 8.230 nan 0.000 0.439 254 P HA -0.192 nan 4.420 nan 0.000 0.216 254 P C 0.694 177.983 177.300 -0.019 0.000 1.153 254 P CA 1.558 64.650 63.100 -0.012 0.000 0.858 254 P CB 0.376 32.067 31.700 -0.014 0.000 0.789 255 N N -1.337 117.350 118.700 -0.022 0.000 2.416 255 N HA -0.024 4.716 4.740 -0.001 0.000 0.177 255 N C 1.710 177.199 175.510 -0.036 0.000 1.036 255 N CA 0.991 54.020 53.050 -0.035 0.000 0.901 255 N CB -0.960 37.505 38.487 -0.038 0.000 0.976 255 N HN 0.149 nan 8.380 nan 0.000 0.444 256 T N 0.127 114.673 114.554 -0.014 0.000 2.812 256 T HA 0.039 4.388 4.350 -0.001 0.000 0.264 256 T C 1.955 176.658 174.700 0.005 0.000 1.042 256 T CA 1.118 63.220 62.100 0.003 0.000 1.140 256 T CB -0.229 68.657 68.868 0.029 0.000 0.870 256 T HN 0.272 nan 8.240 nan 0.000 0.445 257 A N 1.484 124.306 122.820 0.003 0.000 1.877 257 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 257 A C 2.537 180.116 177.584 -0.010 0.000 1.186 257 A CA 2.096 54.137 52.037 0.006 0.000 0.620 257 A CB -1.266 17.736 19.000 0.004 0.000 0.822 257 A HN 0.462 nan 8.150 nan 0.000 0.443 258 T N -0.751 113.784 114.554 -0.031 0.000 2.746 258 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 258 T C 1.902 176.545 174.700 -0.095 0.000 1.039 258 T CA 1.521 63.589 62.100 -0.053 0.000 1.142 258 T CB -0.718 68.114 68.868 -0.060 0.000 0.866 258 T HN 0.566 nan 8.240 nan 0.000 0.444 259 C N 1.260 120.483 119.300 -0.128 0.000 2.413 259 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 259 C C 2.912 177.769 174.990 -0.220 0.000 1.265 259 C CA 0.834 59.694 59.018 -0.263 0.000 1.752 259 C CB -1.076 26.507 27.740 -0.262 0.000 1.998 259 C HN 0.538 nan 8.230 nan 0.000 0.489 260 Q N 1.104 120.895 119.800 -0.015 0.000 2.084 260 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 260 Q C 2.102 178.156 176.000 0.090 0.000 0.978 260 Q CA 1.773 57.652 55.803 0.127 0.000 0.844 260 Q CB -0.272 28.533 28.738 0.112 0.000 0.898 260 Q HN 0.566 nan 8.270 nan 0.000 0.426 261 E N 0.011 120.221 120.200 0.017 0.000 2.106 261 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 261 E C 2.106 178.700 176.600 -0.010 0.000 0.984 261 E CA 0.763 57.170 56.400 0.012 0.000 0.806 261 E CB -0.279 29.418 29.700 -0.006 0.000 0.750 261 E HN 0.424 nan 8.360 nan 0.000 0.458 262 L N -0.149 121.021 121.223 -0.088 0.000 2.046 262 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 262 L C 2.380 179.208 176.870 -0.071 0.000 1.077 262 L CA 0.924 55.683 54.840 -0.135 0.000 0.747 262 L CB -0.401 41.499 42.059 -0.264 0.000 0.896 262 L HN 0.027 nan 8.230 nan 0.000 0.432 263 F N 0.500 120.435 119.950 -0.025 0.000 2.216 263 F HA -0.171 4.355 4.527 -0.001 0.000 0.300 263 F C 2.398 178.191 175.800 -0.011 0.000 1.085 263 F CA 0.884 58.873 58.000 -0.019 0.000 1.326 263 F CB -0.832 38.161 39.000 -0.012 0.000 1.027 263 F HN 0.155 nan 8.300 nan 0.000 0.497 264 N N -0.499 118.306 118.700 0.174 0.000 2.223 264 N HA -0.131 4.608 4.740 -0.001 0.000 0.185 264 N C 1.875 177.425 175.510 0.067 0.000 1.016 264 N CA 1.642 54.751 53.050 0.098 0.000 0.863 264 N CB -0.777 37.749 38.487 0.065 0.000 0.983 264 N HN 0.186 nan 8.380 nan 0.000 0.429 265 T N 0.104 114.691 114.554 0.055 0.000 2.857 265 T HA -0.052 4.298 4.350 -0.001 0.000 0.266 265 T C 2.145 176.867 174.700 0.038 0.000 1.048 265 T CA 0.674 62.793 62.100 0.031 0.000 1.139 265 T CB -0.268 68.605 68.868 0.009 0.000 0.874 265 T HN 0.318 nan 8.240 nan 0.000 0.455 266 C N 1.580 120.922 119.300 0.070 0.000 2.432 266 C HA 0.069 4.528 4.460 -0.001 0.000 0.277 266 C C 3.136 178.151 174.990 0.042 0.000 1.249 266 C CA 0.376 59.432 59.018 0.064 0.000 1.725 266 C CB -1.392 26.434 27.740 0.143 0.000 2.028 266 C HN 0.651 nan 8.230 nan 0.000 0.477 267 A N 0.935 123.787 122.820 0.053 0.000 1.849 267 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 267 A C 2.379 179.973 177.584 0.016 0.000 1.202 267 A CA 2.380 54.432 52.037 0.025 0.000 0.629 267 A CB -1.297 17.718 19.000 0.026 0.000 0.834 267 A HN 0.656 nan 8.150 nan 0.000 0.447 268 A N -0.797 122.035 122.820 0.021 0.000 2.194 268 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 268 A C 1.233 178.823 177.584 0.010 0.000 1.162 268 A CA 1.497 53.542 52.037 0.014 0.000 0.674 268 A CB -0.498 18.511 19.000 0.016 0.000 0.789 268 A HN 0.604 nan 8.150 nan 0.000 0.470 269 N N -0.968 117.737 118.700 0.009 0.000 2.497 269 N HA 0.264 5.003 4.740 -0.001 0.000 0.284 269 N C 0.582 176.091 175.510 -0.002 0.000 1.459 269 N CA 0.532 53.584 53.050 0.003 0.000 0.899 269 N CB 0.674 39.162 38.487 0.001 0.000 1.316 269 N HN 0.486 nan 8.380 nan 0.000 0.500 270 G N 0.587 109.387 108.800 -0.001 0.000 2.273 270 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.280 270 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.280 270 G C 0.792 175.685 174.900 -0.012 0.000 1.047 270 G CA 0.440 45.538 45.100 -0.004 0.000 0.869 270 G HN 0.499 nan 8.290 nan 0.000 0.502 271 G N -1.098 107.694 108.800 -0.014 0.000 3.192 271 G HA2 0.367 4.326 3.960 -0.001 0.000 0.239 271 G HA3 0.367 4.326 3.960 -0.001 0.000 0.239 271 G C 1.432 176.318 174.900 -0.022 0.000 1.084 271 G CA 1.338 46.422 45.100 -0.026 0.000 0.784 271 G HN 0.517 nan 8.290 nan 0.000 0.540 272 S N 0.743 116.428 115.700 -0.025 0.000 2.383 272 S HA -0.110 4.359 4.470 -0.001 0.000 0.229 272 S C 2.105 176.662 174.600 -0.072 0.000 1.030 272 S CA 1.032 59.201 58.200 -0.052 0.000 1.002 272 S CB -0.004 63.170 63.200 -0.043 0.000 0.829 272 S HN 0.335 nan 8.310 nan 0.000 0.467 273 Q N 0.046 119.817 119.800 -0.047 0.000 2.282 273 Q HA 0.320 4.660 4.340 -0.001 0.000 0.206 273 Q C 0.308 176.294 176.000 -0.022 0.000 0.878 273 Q CA 0.004 55.778 55.803 -0.049 0.000 0.944 273 Q CB 0.135 28.853 28.738 -0.033 0.000 1.100 273 Q HN 0.484 nan 8.270 nan 0.000 0.509 274 L N 0.530 121.752 121.223 -0.002 0.000 2.479 274 L HA 0.209 4.548 4.340 -0.001 0.000 0.249 274 L C 0.488 177.405 176.870 0.078 0.000 1.178 274 L CA -0.704 54.169 54.840 0.054 0.000 0.811 274 L CB 0.300 42.376 42.059 0.027 0.000 1.187 274 L HN -0.053 nan 8.230 nan 0.000 0.480 275 D N -1.423 119.089 120.400 0.187 0.000 2.382 275 D HA -0.007 4.632 4.640 -0.001 0.000 0.245 275 D C 1.293 177.823 176.300 0.384 0.000 1.120 275 D CA 0.046 54.208 54.000 0.270 0.000 0.890 275 D CB 0.650 41.663 40.800 0.356 0.000 1.201 275 D HN 0.556 nan 8.370 nan 0.000 0.433 276 H N 0.630 119.874 119.070 0.289 0.000 2.566 276 H HA -0.095 4.461 4.556 -0.001 0.000 0.285 276 H C 1.164 176.711 175.328 0.364 0.000 1.041 276 H CA 0.620 56.872 56.048 0.341 0.000 1.207 276 H CB -0.073 29.976 29.762 0.477 0.000 1.353 276 H HN 0.250 nan 8.280 nan 0.000 0.604 277 S N 0.242 116.270 115.700 0.546 0.000 2.489 277 S HA 0.189 4.659 4.470 -0.001 0.000 0.228 277 S C 1.407 176.194 174.600 0.310 0.000 0.995 277 S CA -0.098 58.367 58.200 0.442 0.000 0.934 277 S CB 0.105 63.636 63.200 0.551 0.000 0.771 277 S HN 0.623 nan 8.310 nan 0.000 0.522 281 Q N 0.642 120.404 119.800 -0.064 0.000 2.291 281 Q HA -0.004 4.336 4.340 -0.001 0.000 0.205 281 Q C 2.128 178.114 176.000 -0.023 0.000 0.970 281 Q CA 1.635 57.407 55.803 -0.053 0.000 0.876 281 Q CB -0.074 28.588 28.738 -0.127 0.000 0.935 281 Q HN 0.774 nan 8.270 nan 0.000 0.455 282 A N 0.979 123.781 122.820 -0.029 0.000 1.855 282 A HA -0.161 4.158 4.320 -0.001 0.000 0.215 282 A C 2.013 179.591 177.584 -0.010 0.000 1.191 282 A CA 1.158 53.181 52.037 -0.023 0.000 0.613 282 A CB -0.551 18.421 19.000 -0.047 0.000 0.829 282 A HN 0.252 nan 8.150 nan 0.000 0.442 283 L N -0.029 121.189 121.223 -0.008 0.000 2.141 283 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 283 L C 2.453 179.348 176.870 0.041 0.000 1.094 283 L CA 1.763 56.610 54.840 0.012 0.000 0.763 283 L CB -0.544 41.523 42.059 0.014 0.000 0.908 283 L HN 0.465 nan 8.230 nan 0.000 0.437 284 E N -0.321 119.910 120.200 0.052 0.000 2.031 284 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 284 E C 1.151 177.788 176.600 0.061 0.000 0.994 284 E CA 0.463 56.911 56.400 0.080 0.000 0.800 284 E CB -0.195 29.548 29.700 0.072 0.000 0.752 284 E HN 0.239 nan 8.360 nan 0.000 0.447 288 N N 1.037 119.785 118.700 0.080 0.000 2.681 288 N HA -0.205 4.534 4.740 -0.001 0.000 0.259 288 N C -0.680 174.923 175.510 0.155 0.000 1.066 288 N CA 1.674 54.774 53.050 0.083 0.000 0.717 288 N CB -1.590 36.933 38.487 0.060 0.000 0.885 288 N HN 0.950 nan 8.380 nan 0.000 0.547 289 H N 0.650 119.730 119.070 0.016 0.000 3.273 289 H HA 0.174 4.730 4.556 -0.001 0.000 0.312 289 H C -0.972 174.370 175.328 0.023 0.000 1.301 289 H CA -0.457 55.600 56.048 0.015 0.000 1.578 289 H CB 0.426 30.194 29.762 0.009 0.000 2.161 289 H HN 0.280 nan 8.280 nan 0.000 0.399 290 K N 4.375 124.657 120.400 -0.198 0.000 2.098 290 K HA 0.383 4.702 4.320 -0.001 0.000 0.257 290 K C 0.743 177.261 176.600 -0.136 0.000 0.999 290 K CA -0.793 55.445 56.287 -0.082 0.000 0.924 290 K CB 1.889 34.358 32.500 -0.053 0.000 1.028 290 K HN 0.296 nan 8.250 nan 0.000 0.466 291 L N 0.000 121.235 121.223 0.020 0.000 2.949 291 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 291 L CA 0.000 54.868 54.840 0.047 0.000 0.813 291 L CB 0.000 42.111 42.059 0.087 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502