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 2x9s_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.709 31.700 0.015 0.000 0.726 3 L N 2.142 123.352 121.223 -0.022 0.000 3.659 3 L HA 0.304 4.644 4.340 0.000 0.000 0.372 3 L C -1.585 175.232 176.870 -0.087 0.000 1.332 3 L CA 0.286 55.107 54.840 -0.032 0.000 1.045 3 L CB 0.363 42.407 42.059 -0.025 0.000 1.360 3 L HN 0.462 nan 8.230 nan 0.000 0.600 4 D N -0.645 119.689 120.400 -0.111 0.000 2.414 4 D HA 0.338 4.978 4.640 0.000 0.000 0.187 4 D C -1.203 174.997 176.300 -0.166 0.000 1.255 4 D CA -0.218 53.669 54.000 -0.188 0.000 0.825 4 D CB 0.681 41.371 40.800 -0.183 0.000 1.912 4 D HN -0.139 nan 8.370 nan 0.000 0.530 5 V N 1.038 120.812 119.914 -0.234 0.000 3.103 5 V HA 0.757 4.877 4.120 0.000 0.000 0.318 5 V C 1.786 177.799 176.094 -0.136 0.000 1.114 5 V CA -0.145 62.067 62.300 -0.147 0.000 1.020 5 V CB 1.177 32.946 31.823 -0.092 0.000 1.085 5 V HN 0.845 nan 8.190 nan 0.000 0.446 6 A N 0.851 123.641 122.820 -0.050 0.000 1.844 6 A HA -0.096 4.224 4.320 0.000 0.000 0.214 6 A C 1.695 179.280 177.584 0.002 0.000 1.217 6 A CA 1.858 53.883 52.037 -0.019 0.000 0.644 6 A CB -0.960 18.048 19.000 0.014 0.000 0.850 6 A HN 0.793 nan 8.150 nan 0.000 0.456 7 L N -0.006 121.257 121.223 0.067 0.000 2.661 7 L HA -0.196 4.144 4.340 0.000 0.000 0.236 7 L C 2.433 179.382 176.870 0.130 0.000 1.176 7 L CA 1.487 56.413 54.840 0.144 0.000 0.836 7 L CB -0.584 41.608 42.059 0.221 0.000 0.960 7 L HN 0.606 nan 8.230 nan 0.000 0.455 8 K N 1.110 121.437 120.400 -0.122 0.000 2.029 8 K HA -0.154 4.166 4.320 0.000 0.000 0.205 8 K C 2.276 178.829 176.600 -0.079 0.000 1.042 8 K CA 0.770 56.748 56.287 -0.516 0.000 0.949 8 K CB -0.006 31.977 32.500 -0.861 0.000 0.740 8 K HN 0.108 nan 8.250 nan 0.000 0.442 9 R N 1.142 121.560 120.500 -0.136 0.000 2.148 9 R HA -0.037 4.303 4.340 0.000 0.000 0.227 9 R C 0.674 177.010 176.300 0.059 0.000 1.103 9 R CA 1.228 57.271 56.100 -0.094 0.000 0.983 9 R CB 0.106 30.322 30.300 -0.139 0.000 0.874 9 R HN 0.070 nan 8.270 nan 0.000 0.451 10 K N -0.093 120.360 120.400 0.088 0.000 3.165 10 K HA -0.064 4.256 4.320 0.000 0.000 0.270 10 K C -0.387 176.360 176.600 0.244 0.000 1.111 10 K CA 0.074 56.436 56.287 0.125 0.000 1.216 10 K CB 0.276 32.837 32.500 0.101 0.000 1.229 10 K HN 0.297 nan 8.250 nan 0.000 0.435 11 Y N -2.161 118.211 120.300 0.120 0.000 2.840 11 Y HA 0.014 4.564 4.550 0.000 0.000 0.252 11 Y C 0.923 176.876 175.900 0.089 0.000 1.150 11 Y CA -0.090 58.080 58.100 0.117 0.000 1.193 11 Y CB 0.168 38.727 38.460 0.165 0.000 1.386 11 Y HN 0.018 nan 8.280 nan 0.000 0.483 12 Y N 2.677 122.807 120.300 -0.284 0.000 2.181 12 Y HA -0.077 4.473 4.550 0.000 0.000 0.288 12 Y C 1.779 177.523 175.900 -0.261 0.000 1.146 12 Y CA 1.946 59.825 58.100 -0.367 0.000 1.164 12 Y CB -0.333 38.007 38.460 -0.201 0.000 0.982 12 Y HN 0.437 nan 8.280 nan 0.000 0.515 13 E N -0.530 119.683 120.200 0.022 0.000 2.499 13 E HA 0.197 4.547 4.350 0.000 0.000 0.207 13 E C 0.047 176.635 176.600 -0.020 0.000 1.034 13 E CA 0.049 56.437 56.400 -0.019 0.000 1.098 13 E CB 0.215 29.908 29.700 -0.012 0.000 1.148 13 E HN 0.512 nan 8.360 nan 0.000 0.447 14 E N -0.131 120.048 120.200 -0.034 0.000 3.496 14 E HA 0.046 4.396 4.350 0.000 0.000 0.213 14 E C 1.422 178.013 176.600 -0.014 0.000 1.217 14 E CA 0.104 56.503 56.400 -0.001 0.000 0.944 14 E CB 0.257 29.991 29.700 0.057 0.000 3.212 14 E HN 0.038 nan 8.360 nan 0.000 0.591 15 V N 2.768 122.710 119.914 0.048 0.000 2.594 15 V HA -0.200 3.920 4.120 0.000 0.000 0.253 15 V C 2.250 178.329 176.094 -0.025 0.000 1.069 15 V CA 1.403 63.742 62.300 0.065 0.000 1.082 15 V CB -0.670 31.280 31.823 0.212 0.000 0.680 15 V HN 0.288 nan 8.190 nan 0.000 0.469 16 R N 0.686 121.068 120.500 -0.196 0.000 2.122 16 R HA -0.152 4.188 4.340 0.000 0.000 0.236 16 R C 0.348 176.544 176.300 -0.173 0.000 1.129 16 R CA 2.530 58.444 56.100 -0.310 0.000 0.925 16 R CB -2.174 27.807 30.300 -0.532 0.000 0.850 16 R HN 0.478 nan 8.270 nan 0.000 0.431 17 P HA -0.111 nan 4.420 nan 0.000 0.223 17 P C 0.992 178.255 177.300 -0.061 0.000 1.151 17 P CA 1.027 64.075 63.100 -0.086 0.000 0.787 17 P CB 0.054 31.709 31.700 -0.075 0.000 0.788 18 E N 1.260 121.421 120.200 -0.065 0.000 2.049 18 E HA -0.196 4.154 4.350 0.000 0.000 0.198 18 E C 2.123 178.656 176.600 -0.111 0.000 1.007 18 E CA 1.533 57.892 56.400 -0.068 0.000 0.809 18 E CB -1.430 28.240 29.700 -0.050 0.000 0.749 18 E HN 0.181 nan 8.360 nan 0.000 0.450 19 L N 0.206 121.353 121.223 -0.127 0.000 2.131 19 L HA -0.085 4.255 4.340 0.000 0.000 0.210 19 L C 2.407 179.251 176.870 -0.044 0.000 1.092 19 L CA 0.938 55.642 54.840 -0.226 0.000 0.759 19 L CB -0.391 41.598 42.059 -0.116 0.000 0.903 19 L HN 0.248 nan 8.230 nan 0.000 0.435 20 I N -0.585 120.023 120.570 0.063 0.000 3.083 20 I HA -0.215 3.955 4.170 0.000 0.000 0.273 20 I C 2.564 178.704 176.117 0.039 0.000 1.297 20 I CA 0.758 62.143 61.300 0.142 0.000 1.452 20 I CB -0.423 37.619 38.000 0.070 0.000 1.078 20 I HN 0.303 nan 8.210 nan 0.000 0.484 21 R N 0.841 121.324 120.500 -0.029 0.000 2.195 21 R HA 0.089 4.429 4.340 0.000 0.000 0.197 21 R C 2.183 178.448 176.300 -0.059 0.000 0.990 21 R CA 0.105 56.182 56.100 -0.038 0.000 1.048 21 R CB 0.267 30.540 30.300 -0.045 0.000 0.997 21 R HN 0.201 nan 8.270 nan 0.000 0.502 22 R N -0.241 120.173 120.500 -0.144 0.000 2.052 22 R HA 0.063 4.403 4.340 0.000 0.000 0.224 22 R C 2.156 178.480 176.300 0.040 0.000 1.149 22 R CA 1.314 57.323 56.100 -0.151 0.000 0.962 22 R CB -0.508 29.532 30.300 -0.433 0.000 0.856 22 R HN 0.228 nan 8.270 nan 0.000 0.433 23 F N 0.209 120.115 119.950 -0.074 0.000 2.387 23 F HA 0.205 4.732 4.527 0.000 0.000 0.294 23 F C 1.047 176.699 175.800 -0.247 0.000 1.093 23 F CA 0.116 57.995 58.000 -0.202 0.000 1.420 23 F CB 0.113 38.892 39.000 -0.368 0.000 1.086 23 F HN 0.226 nan 8.300 nan 0.000 0.531 24 G N 1.173 109.961 108.800 -0.019 0.000 2.905 24 G HA2 -0.278 3.682 3.960 0.000 0.000 0.245 24 G HA3 -0.278 3.682 3.960 0.000 0.000 0.245 24 G C -1.107 173.742 174.900 -0.085 0.000 1.004 24 G CA -0.797 44.292 45.100 -0.018 0.000 1.089 24 G HN 0.244 nan 8.290 nan 0.000 0.456 25 Y N 1.264 121.605 120.300 0.068 0.000 2.326 25 Y HA 0.406 4.956 4.550 0.000 0.000 0.337 25 Y C 1.463 177.391 175.900 0.047 0.000 1.023 25 Y CA -0.635 57.507 58.100 0.069 0.000 1.143 25 Y CB 1.655 40.153 38.460 0.063 0.000 1.183 25 Y HN 0.452 nan 8.280 nan 0.000 0.485 26 Q N 2.048 121.968 119.800 0.200 0.000 2.373 26 Q HA 0.069 4.409 4.340 0.000 0.000 0.206 26 Q C -0.451 175.640 176.000 0.151 0.000 0.942 26 Q CA 0.249 56.133 55.803 0.136 0.000 0.953 26 Q CB -0.254 28.545 28.738 0.101 0.000 1.022 26 Q HN 0.563 nan 8.270 nan 0.000 0.502 27 N N -1.094 117.719 118.700 0.188 0.000 5.837 27 N HA -0.061 4.679 4.740 0.000 0.000 0.135 27 N C 0.207 175.771 175.510 0.090 0.000 0.998 27 N CA 0.004 53.141 53.050 0.145 0.000 1.161 27 N CB 0.555 39.177 38.487 0.226 0.000 1.475 27 N HN -0.226 nan 8.380 nan 0.000 1.103 28 V N 2.533 122.396 119.914 -0.086 0.000 2.794 28 V HA -0.203 3.917 4.120 0.000 0.000 0.260 28 V C 1.734 177.725 176.094 -0.173 0.000 1.103 28 V CA 1.636 63.792 62.300 -0.240 0.000 1.125 28 V CB -0.504 31.110 31.823 -0.349 0.000 0.702 28 V HN 0.672 nan 8.190 nan 0.000 0.494 29 W N -0.009 121.261 121.300 -0.051 0.000 2.848 29 W HA -0.069 4.591 4.660 0.000 0.000 0.241 29 W C 2.280 178.789 176.519 -0.018 0.000 1.289 29 W CA 0.734 58.063 57.345 -0.027 0.000 1.396 29 W CB 0.254 29.717 29.460 0.005 0.000 1.138 29 W HN 0.323 nan 8.180 nan 0.000 0.677 30 E N -0.335 119.972 120.200 0.178 0.000 2.465 30 E HA 0.001 4.351 4.350 0.000 0.000 0.209 30 E C 0.733 177.302 176.600 -0.052 0.000 0.951 30 E CA -0.066 56.446 56.400 0.187 0.000 0.997 30 E CB 0.431 30.359 29.700 0.380 0.000 1.025 30 E HN -0.151 nan 8.360 nan 0.000 0.500 31 V N 3.357 122.929 119.914 -0.570 0.000 2.963 31 V HA 0.105 4.225 4.120 0.000 0.000 0.306 31 V C -2.256 173.687 176.094 -0.252 0.000 1.077 31 V CA -1.563 60.149 62.300 -0.979 0.000 1.124 31 V CB 1.117 32.451 31.823 -0.815 0.000 0.987 31 V HN 0.187 nan 8.190 nan 0.000 0.487 32 P HA 0.261 nan 4.420 nan 0.000 0.271 32 P C -1.248 176.093 177.300 0.068 0.000 1.216 32 P CA -0.175 62.961 63.100 0.059 0.000 0.771 32 P CB 0.605 32.383 31.700 0.131 0.000 0.864 33 R N 2.069 122.613 120.500 0.072 0.000 2.686 33 R HA 0.467 4.807 4.340 0.000 0.000 0.283 33 R C -0.635 175.681 176.300 0.026 0.000 0.978 33 R CA -0.888 55.262 56.100 0.085 0.000 0.897 33 R CB 1.030 31.394 30.300 0.106 0.000 1.192 33 R HN 0.292 nan 8.270 nan 0.000 0.457 34 L N 3.254 124.453 121.223 -0.040 0.000 2.404 34 L HA 0.150 4.490 4.340 0.000 0.000 0.277 34 L C 1.590 178.409 176.870 -0.085 0.000 1.184 34 L CA 0.558 55.322 54.840 -0.127 0.000 1.013 34 L CB 0.156 42.013 42.059 -0.337 0.000 1.318 34 L HN 0.744 nan 8.230 nan 0.000 0.435 35 E N 2.940 123.125 120.200 -0.025 0.000 2.021 35 E HA -0.083 4.267 4.350 0.000 0.000 0.189 35 E C 0.506 177.092 176.600 -0.024 0.000 0.980 35 E CA 0.770 57.172 56.400 0.002 0.000 0.803 35 E CB 0.425 30.140 29.700 0.025 0.000 0.766 35 E HN 0.413 nan 8.360 nan 0.000 0.449 36 K N 0.203 120.583 120.400 -0.033 0.000 2.371 36 K HA 0.404 4.724 4.320 0.000 0.000 0.251 36 K C -1.710 174.859 176.600 -0.053 0.000 0.934 36 K CA -0.596 55.668 56.287 -0.038 0.000 0.798 36 K CB 2.402 34.892 32.500 -0.017 0.000 1.204 36 K HN -0.025 nan 8.250 nan 0.000 0.427 37 V N 4.496 124.371 119.914 -0.065 0.000 2.454 37 V HA 0.210 4.330 4.120 0.000 0.000 0.267 37 V C -0.777 175.283 176.094 -0.057 0.000 0.993 37 V CA -0.804 61.463 62.300 -0.054 0.000 0.836 37 V CB 1.352 33.123 31.823 -0.087 0.000 1.055 37 V HN 0.484 nan 8.190 nan 0.000 0.452 38 V N 5.318 125.207 119.914 -0.042 0.000 2.630 38 V HA 0.606 4.726 4.120 0.000 0.000 0.305 38 V C 0.276 176.336 176.094 -0.058 0.000 1.046 38 V CA -0.599 61.665 62.300 -0.061 0.000 0.934 38 V CB 2.060 33.855 31.823 -0.046 0.000 1.003 38 V HN 0.741 nan 8.190 nan 0.000 0.451 39 I N 0.698 121.212 120.570 -0.094 0.000 3.501 39 I HA 0.673 4.843 4.170 0.000 0.000 0.297 39 I C -0.253 175.827 176.117 -0.061 0.000 1.199 39 I CA -0.637 60.612 61.300 -0.084 0.000 0.987 39 I CB 1.620 39.521 38.000 -0.165 0.000 1.365 39 I HN 0.734 nan 8.210 nan 0.000 0.574 40 N N 0.200 118.873 118.700 -0.045 0.000 2.504 40 N HA 0.387 5.127 4.740 0.000 0.000 0.268 40 N C -1.894 173.601 175.510 -0.026 0.000 1.184 40 N CA -0.568 52.461 53.050 -0.035 0.000 0.875 40 N CB 1.978 40.450 38.487 -0.026 0.000 1.630 40 N HN 0.745 nan 8.380 nan 0.000 0.486 41 Q N 0.517 120.301 119.800 -0.026 0.000 2.534 41 Q HA 0.471 4.811 4.340 0.000 0.000 0.290 41 Q C -0.483 175.505 176.000 -0.020 0.000 0.991 41 Q CA -0.733 55.059 55.803 -0.019 0.000 0.783 41 Q CB 2.471 31.197 28.738 -0.021 0.000 1.470 41 Q HN 0.789 nan 8.270 nan 0.000 0.406 42 G N -0.286 108.504 108.800 -0.018 0.000 4.213 42 G HA2 0.098 4.058 3.960 0.000 0.000 0.206 42 G HA3 0.098 4.058 3.960 0.000 0.000 0.206 42 G C 0.413 175.300 174.900 -0.022 0.000 1.421 42 G CA 0.526 45.614 45.100 -0.020 0.000 0.997 42 G HN 0.448 nan 8.290 nan 0.000 0.456 43 L N 1.038 122.245 121.223 -0.026 0.000 3.492 43 L HA -0.234 4.106 4.340 0.000 0.000 0.053 43 L C 1.434 178.279 176.870 -0.042 0.000 4.364 43 L CA 3.527 58.347 54.840 -0.033 0.000 0.630 43 L CB -1.451 40.596 42.059 -0.021 0.000 3.505 43 L HN 2.196 nan 8.230 nan 0.000 0.720 44 G N 0.578 109.362 108.800 -0.027 0.000 2.756 44 G HA2 -0.042 3.918 3.960 0.000 0.000 0.151 44 G HA3 -0.042 3.918 3.960 0.000 0.000 0.151 44 G C -0.257 174.638 174.900 -0.009 0.000 1.071 44 G CA 0.125 45.212 45.100 -0.022 0.000 0.881 44 G HN 0.487 nan 8.290 nan 0.000 0.517 45 E N 0.483 120.682 120.200 -0.003 0.000 1.861 45 E HA 0.563 4.913 4.350 0.000 0.000 0.263 45 E C 0.797 177.404 176.600 0.012 0.000 1.137 45 E CA 0.287 56.691 56.400 0.006 0.000 0.944 45 E CB 0.956 30.659 29.700 0.004 0.000 1.092 45 E HN 1.098 nan 8.360 nan 0.000 0.420 46 A N 2.588 125.420 122.820 0.021 0.000 2.538 46 A HA 0.169 4.489 4.320 0.000 0.000 0.276 46 A C 1.001 178.605 177.584 0.033 0.000 0.908 46 A CA -0.370 51.681 52.037 0.023 0.000 1.042 46 A CB 0.276 19.289 19.000 0.021 0.000 1.218 46 A HN 0.130 nan 8.150 nan 0.000 0.517 47 K N 1.083 121.508 120.400 0.041 0.000 1.992 47 K HA 0.128 4.448 4.320 0.000 0.000 0.207 47 K C 0.347 176.967 176.600 0.033 0.000 1.021 47 K CA 1.051 57.368 56.287 0.049 0.000 1.018 47 K CB 0.027 32.562 32.500 0.058 0.000 1.129 47 K HN 0.396 nan 8.250 nan 0.000 0.471 48 E N -0.260 119.956 120.200 0.027 0.000 2.343 48 E HA 0.144 4.494 4.350 0.000 0.000 0.260 48 E C -1.451 175.157 176.600 0.015 0.000 0.908 48 E CA 0.112 56.523 56.400 0.019 0.000 0.814 48 E CB 1.066 30.775 29.700 0.015 0.000 1.302 48 E HN 0.456 nan 8.360 nan 0.000 0.408 49 D N 2.531 122.938 120.400 0.012 0.000 4.420 49 D HA -0.013 4.627 4.640 0.000 0.000 0.119 49 D C -0.911 175.394 176.300 0.008 0.000 0.401 49 D CA 0.841 54.847 54.000 0.009 0.000 0.584 49 D CB -0.233 40.573 40.800 0.010 0.000 1.641 49 D HN 0.581 nan 8.370 nan 0.000 0.036 50 A N 1.211 124.036 122.820 0.009 0.000 2.974 50 A HA -0.139 4.181 4.320 0.000 0.000 0.272 50 A C -0.239 177.350 177.584 0.007 0.000 1.343 50 A CA 0.472 52.513 52.037 0.007 0.000 0.729 50 A CB -1.810 17.193 19.000 0.005 0.000 1.087 50 A HN 0.261 nan 8.150 nan 0.000 0.398 51 R N 2.309 122.814 120.500 0.009 0.000 2.893 51 R HA 0.289 4.629 4.340 0.000 0.000 0.243 51 R C 1.745 178.048 176.300 0.005 0.000 1.481 51 R CA 0.016 56.121 56.100 0.008 0.000 1.250 51 R CB -0.022 30.285 30.300 0.011 0.000 1.213 51 R HN 0.748 nan 8.270 nan 0.000 0.609 52 I N -0.154 120.418 120.570 0.004 0.000 2.086 52 I HA -0.130 4.040 4.170 0.000 0.000 0.233 52 I C 0.774 176.891 176.117 0.000 0.000 1.060 52 I CA 0.706 62.007 61.300 0.002 0.000 1.326 52 I CB -0.708 37.292 38.000 0.001 0.000 1.067 52 I HN 0.388 nan 8.210 nan 0.000 0.398 53 L N 1.559 122.783 121.223 0.001 0.000 3.315 53 L HA -0.152 4.188 4.340 0.000 0.000 0.667 53 L C 0.943 177.811 176.870 -0.002 0.000 1.285 53 L CA 0.428 55.268 54.840 0.000 0.000 1.127 53 L CB -1.930 40.129 42.059 0.001 0.000 1.759 53 L HN 0.533 nan 8.230 nan 0.000 0.886 54 E N -0.206 119.992 120.200 -0.003 0.000 2.250 54 E HA -0.067 4.283 4.350 0.000 0.000 0.192 54 E C 1.740 178.338 176.600 -0.004 0.000 0.986 54 E CA 1.032 57.429 56.400 -0.005 0.000 0.849 54 E CB 0.346 30.043 29.700 -0.004 0.000 0.797 54 E HN 0.556 nan 8.360 nan 0.000 0.482 55 K N 1.248 121.647 120.400 -0.001 0.000 1.978 55 K HA -0.124 4.196 4.320 0.000 0.000 0.214 55 K C 2.051 178.652 176.600 0.002 0.000 1.049 55 K CA 1.522 57.811 56.287 0.002 0.000 0.939 55 K CB -0.258 32.245 32.500 0.006 0.000 0.721 55 K HN 0.141 nan 8.250 nan 0.000 0.441 56 A N 0.336 123.158 122.820 0.003 0.000 2.234 56 A HA -0.070 4.250 4.320 0.000 0.000 0.216 56 A C 1.998 179.577 177.584 -0.008 0.000 1.167 56 A CA 1.732 53.771 52.037 0.003 0.000 0.698 56 A CB -0.603 18.399 19.000 0.004 0.000 0.779 56 A HN 0.532 nan 8.150 nan 0.000 0.475 57 A N -0.019 122.794 122.820 -0.011 0.000 1.861 57 A HA 0.025 4.345 4.320 0.000 0.000 0.212 57 A C 2.079 179.648 177.584 -0.025 0.000 1.199 57 A CA 1.480 53.506 52.037 -0.018 0.000 0.613 57 A CB -0.346 18.645 19.000 -0.015 0.000 0.846 57 A HN 0.591 nan 8.150 nan 0.000 0.446 58 Q N -0.188 119.600 119.800 -0.020 0.000 2.376 58 Q HA 0.127 4.467 4.340 0.000 0.000 0.206 58 Q C 1.412 177.398 176.000 -0.024 0.000 0.921 58 Q CA 1.328 57.116 55.803 -0.024 0.000 0.911 58 Q CB -0.558 28.170 28.738 -0.016 0.000 1.032 58 Q HN 0.709 nan 8.270 nan 0.000 0.510 59 E N 0.319 120.511 120.200 -0.013 0.000 2.401 59 E HA -0.122 4.228 4.350 0.000 0.000 0.199 59 E C 1.243 177.832 176.600 -0.019 0.000 1.023 59 E CA 0.593 56.992 56.400 -0.003 0.000 0.859 59 E CB 0.056 29.765 29.700 0.014 0.000 0.780 59 E HN 0.441 nan 8.360 nan 0.000 0.523 60 L N -0.277 120.920 121.223 -0.043 0.000 2.416 60 L HA 0.203 4.543 4.340 0.000 0.000 0.216 60 L C 1.767 178.562 176.870 -0.125 0.000 1.098 60 L CA 1.248 56.036 54.840 -0.086 0.000 0.840 60 L CB -0.416 41.594 42.059 -0.082 0.000 0.981 60 L HN 0.112 nan 8.230 nan 0.000 0.462 61 A N -0.677 122.090 122.820 -0.089 0.000 2.251 61 A HA 0.087 4.407 4.320 0.000 0.000 0.209 61 A C 1.763 179.301 177.584 -0.076 0.000 1.187 61 A CA 0.086 52.067 52.037 -0.092 0.000 0.823 61 A CB -0.188 18.773 19.000 -0.065 0.000 0.846 61 A HN 0.394 nan 8.150 nan 0.000 0.486 62 L N -0.246 120.939 121.223 -0.063 0.000 2.270 62 L HA 0.036 4.376 4.340 0.000 0.000 0.210 62 L C 2.218 179.062 176.870 -0.042 0.000 1.104 62 L CA 1.375 56.195 54.840 -0.033 0.000 0.804 62 L CB -0.196 41.861 42.059 -0.003 0.000 0.937 62 L HN 0.693 nan 8.230 nan 0.000 0.450 63 I N -6.281 114.225 120.570 -0.106 0.000 3.445 63 I HA 0.064 4.234 4.170 0.000 0.000 0.288 63 I C 2.126 178.097 176.117 -0.243 0.000 1.198 63 I CA 0.734 61.956 61.300 -0.131 0.000 1.417 63 I CB -0.408 37.460 38.000 -0.219 0.000 1.205 63 I HN -0.032 nan 8.210 nan 0.000 0.448 64 T N 0.315 114.669 114.554 -0.333 0.000 3.023 64 T HA 0.182 4.532 4.350 0.000 0.000 0.266 64 T C 1.680 176.277 174.700 -0.172 0.000 1.093 64 T CA 1.407 63.299 62.100 -0.347 0.000 1.129 64 T CB -0.551 68.112 68.868 -0.341 0.000 0.899 64 T HN 0.795 nan 8.240 nan 0.000 0.491 65 G N 0.709 109.436 108.800 -0.120 0.000 2.353 65 G HA2 -0.303 3.657 3.960 0.000 0.000 0.258 65 G HA3 -0.303 3.657 3.960 0.000 0.000 0.258 65 G C 0.133 174.997 174.900 -0.059 0.000 1.013 65 G CA 0.660 45.722 45.100 -0.064 0.000 0.622 65 G HN 0.649 nan 8.290 nan 0.000 0.535 66 Q N 0.588 120.340 119.800 -0.081 0.000 2.274 66 Q HA 0.520 4.860 4.340 0.000 0.000 0.256 66 Q C -0.308 175.651 176.000 -0.068 0.000 0.927 66 Q CA -0.670 55.093 55.803 -0.066 0.000 0.939 66 Q CB 0.514 29.208 28.738 -0.074 0.000 1.201 66 Q HN 0.241 nan 8.270 nan 0.000 0.426 67 K N 5.637 126.008 120.400 -0.048 0.000 2.395 67 K HA 0.061 4.381 4.320 0.000 0.000 0.283 67 K C -2.104 174.467 176.600 -0.049 0.000 1.068 67 K CA -0.723 55.538 56.287 -0.044 0.000 1.039 67 K CB -0.221 32.261 32.500 -0.030 0.000 0.924 67 K HN 0.413 nan 8.250 nan 0.000 0.468 68 P HA 0.026 nan 4.420 nan 0.000 0.286 68 P C -0.949 176.325 177.300 -0.044 0.000 1.278 68 P CA -0.474 62.590 63.100 -0.060 0.000 0.785 68 P CB 0.523 32.182 31.700 -0.069 0.000 1.269 69 A N -0.389 122.407 122.820 -0.041 0.000 2.476 69 A HA 0.478 4.798 4.320 0.000 0.000 0.280 69 A C -0.276 177.292 177.584 -0.027 0.000 1.081 69 A CA -0.756 51.263 52.037 -0.031 0.000 0.753 69 A CB 0.654 19.637 19.000 -0.028 0.000 1.248 69 A HN 0.308 nan 8.150 nan 0.000 0.424 70 V N 0.932 120.833 119.914 -0.023 0.000 2.557 70 V HA 0.472 4.592 4.120 0.000 0.000 0.301 70 V C 0.486 176.570 176.094 -0.017 0.000 1.026 70 V CA 0.509 62.798 62.300 -0.019 0.000 1.137 70 V CB 0.539 32.353 31.823 -0.015 0.000 0.917 70 V HN 0.877 nan 8.190 nan 0.000 0.484 71 T N 5.714 120.258 114.554 -0.017 0.000 2.792 71 T HA 0.536 4.886 4.350 0.000 0.000 0.280 71 T C 0.089 174.782 174.700 -0.011 0.000 0.990 71 T CA -0.699 61.392 62.100 -0.015 0.000 0.960 71 T CB 0.680 69.538 68.868 -0.017 0.000 0.939 71 T HN 0.904 nan 8.240 nan 0.000 0.439 72 R N 2.052 122.547 120.500 -0.009 0.000 2.541 72 R HA 0.845 5.185 4.340 0.000 0.000 0.254 72 R C 0.054 176.351 176.300 -0.005 0.000 1.130 72 R CA -0.877 55.220 56.100 -0.006 0.000 1.152 72 R CB 0.709 31.007 30.300 -0.004 0.000 1.222 72 R HN 0.657 nan 8.270 nan 0.000 0.579 73 A N 0.520 123.338 122.820 -0.003 0.000 2.373 73 A HA 0.557 4.877 4.320 0.000 0.000 0.291 73 A C -0.975 176.609 177.584 -0.000 0.000 1.171 73 A CA -0.672 51.364 52.037 -0.002 0.000 0.922 73 A CB 0.955 19.954 19.000 -0.001 0.000 1.400 73 A HN 0.654 nan 8.150 nan 0.000 0.474 74 K N -0.177 120.223 120.400 0.001 0.000 3.365 74 K HA 0.383 4.703 4.320 0.000 0.000 0.187 74 K C -0.481 176.121 176.600 0.003 0.000 1.062 74 K CA -0.427 55.861 56.287 0.002 0.000 0.882 74 K CB 0.468 32.968 32.500 0.000 0.000 0.750 74 K HN 0.409 nan 8.250 nan 0.000 0.479 75 K N -0.239 120.164 120.400 0.005 0.000 1.707 75 K HA 0.566 4.886 4.320 0.000 0.000 0.288 75 K C -0.872 175.734 176.600 0.011 0.000 0.837 75 K CA -1.000 55.291 56.287 0.007 0.000 0.495 75 K CB 0.805 33.309 32.500 0.007 0.000 2.907 75 K HN -0.078 nan 8.250 nan 0.000 1.026 76 S N 0.665 116.374 115.700 0.014 0.000 2.333 76 S HA 0.328 4.798 4.470 0.000 0.000 0.250 76 S C -0.735 173.882 174.600 0.029 0.000 0.959 76 S CA -0.590 57.621 58.200 0.020 0.000 1.037 76 S CB 0.414 63.624 63.200 0.017 0.000 1.215 76 S HN 0.368 nan 8.310 nan 0.000 0.410 77 I N 3.790 124.384 120.570 0.039 0.000 2.349 77 I HA 0.015 4.185 4.170 0.000 0.000 0.302 77 I C 1.686 177.844 176.117 0.069 0.000 1.180 77 I CA -0.004 61.333 61.300 0.061 0.000 1.405 77 I CB 0.304 38.351 38.000 0.079 0.000 1.474 77 I HN 0.774 nan 8.210 nan 0.000 0.632 78 S N 3.388 119.117 115.700 0.049 0.000 2.387 78 S HA -0.151 4.319 4.470 0.000 0.000 0.226 78 S C 1.408 176.029 174.600 0.035 0.000 1.026 78 S CA 0.813 59.033 58.200 0.034 0.000 0.972 78 S CB -0.301 62.911 63.200 0.019 0.000 0.814 78 S HN 0.643 nan 8.310 nan 0.000 0.477 79 N N 0.656 119.390 118.700 0.056 0.000 2.443 79 N HA 0.085 4.825 4.740 0.000 0.000 0.184 79 N C -0.129 175.431 175.510 0.084 0.000 1.037 79 N CA 0.807 53.891 53.050 0.056 0.000 0.896 79 N CB -0.178 38.360 38.487 0.086 0.000 0.959 79 N HN 0.489 nan 8.380 nan 0.000 0.442 80 F N 0.565 120.516 119.950 0.001 0.000 2.526 80 F HA 0.260 4.787 4.527 0.000 0.000 0.379 80 F C -0.752 175.048 175.800 0.001 0.000 1.506 80 F CA -0.594 57.407 58.000 0.001 0.000 1.076 80 F CB -0.101 38.899 39.000 0.001 0.000 1.746 80 F HN -0.248 nan 8.300 nan 0.000 0.520 81 K N 0.867 121.358 120.400 0.153 0.000 0.966 81 K HA -0.150 4.170 4.320 0.000 0.000 0.755 81 K C -0.694 175.965 176.600 0.098 0.000 2.509 81 K CA 0.723 57.077 56.287 0.112 0.000 1.659 81 K CB -0.369 32.211 32.500 0.134 0.000 2.774 81 K HN 0.411 nan 8.250 nan 0.000 0.188 82 L N -1.020 120.240 121.223 0.062 0.000 1.096 82 L HA -0.243 4.097 4.340 0.000 0.000 0.399 82 L C -0.168 176.722 176.870 0.034 0.000 1.003 82 L CA 0.549 55.415 54.840 0.044 0.000 1.217 82 L CB -0.370 41.715 42.059 0.043 0.000 0.817 82 L HN 0.736 nan 8.230 nan 0.000 0.447 83 R N 2.408 122.921 120.500 0.023 0.000 2.869 83 R HA 0.627 4.967 4.340 0.000 0.000 0.263 83 R C 0.477 176.785 176.300 0.013 0.000 1.066 83 R CA -0.633 55.477 56.100 0.018 0.000 0.960 83 R CB 1.401 31.710 30.300 0.015 0.000 1.221 83 R HN 0.518 nan 8.270 nan 0.000 0.474 84 K N -0.408 119.998 120.400 0.010 0.000 6.552 84 K HA -0.322 3.998 4.320 0.000 0.000 0.431 84 K C 0.714 177.318 176.600 0.006 0.000 0.629 84 K CA 2.001 58.292 56.287 0.007 0.000 1.394 84 K CB -0.950 31.554 32.500 0.006 0.000 0.877 84 K HN 0.804 nan 8.250 nan 0.000 0.885 85 G N -1.780 107.023 108.800 0.005 0.000 2.687 85 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 85 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 85 G C -0.482 174.420 174.900 0.004 0.000 1.420 85 G CA -0.071 45.031 45.100 0.004 0.000 0.796 85 G HN 0.479 nan 8.290 nan 0.000 0.485 86 M N -0.369 119.233 119.600 0.002 0.000 2.870 86 M HA -0.110 4.370 4.480 0.000 0.000 0.224 86 M C -1.995 174.306 176.300 0.003 0.000 0.490 86 M CA 0.481 55.782 55.300 0.002 0.000 0.762 86 M CB -1.299 31.303 32.600 0.002 0.000 2.798 86 M HN 0.535 nan 8.290 nan 0.000 0.596 87 P HA 0.436 nan 4.420 nan 0.000 0.330 87 P C -0.257 177.043 177.300 -0.000 0.000 1.414 87 P CA -0.030 63.072 63.100 0.004 0.000 0.878 87 P CB 0.579 32.282 31.700 0.004 0.000 2.176 88 I N -0.757 119.812 120.570 -0.003 0.000 2.439 88 I HA 0.610 4.780 4.170 0.000 0.000 0.285 88 I C 0.274 176.384 176.117 -0.011 0.000 1.021 88 I CA -0.474 60.822 61.300 -0.007 0.000 1.091 88 I CB 0.398 38.394 38.000 -0.007 0.000 1.242 88 I HN 0.507 nan 8.210 nan 0.000 0.439 89 G N 5.754 114.547 108.800 -0.013 0.000 2.755 89 G HA2 0.617 4.577 3.960 0.000 0.000 0.297 89 G HA3 0.617 4.577 3.960 0.000 0.000 0.297 89 G C -2.389 172.499 174.900 -0.020 0.000 1.441 89 G CA -0.415 44.675 45.100 -0.017 0.000 0.964 89 G HN 0.319 nan 8.290 nan 0.000 0.540 90 L N 1.544 122.752 121.223 -0.025 0.000 2.476 90 L HA 0.881 5.221 4.340 0.000 0.000 0.269 90 L C -0.747 176.099 176.870 -0.040 0.000 0.965 90 L CA -0.835 53.986 54.840 -0.032 0.000 0.845 90 L CB 1.863 43.902 42.059 -0.033 0.000 1.259 90 L HN 0.648 nan 8.230 nan 0.000 0.403 91 R N 3.894 124.367 120.500 -0.044 0.000 2.626 91 R HA 0.814 5.154 4.340 0.000 0.000 0.274 91 R C -2.372 173.892 176.300 -0.060 0.000 1.031 91 R CA -0.565 55.504 56.100 -0.052 0.000 0.898 91 R CB 2.230 32.506 30.300 -0.040 0.000 1.222 91 R HN 0.462 nan 8.270 nan 0.000 0.455 92 V N 3.636 123.503 119.914 -0.078 0.000 2.668 92 V HA 0.478 4.598 4.120 0.000 0.000 0.304 92 V C -0.679 175.362 176.094 -0.089 0.000 1.071 92 V CA -0.282 61.968 62.300 -0.083 0.000 0.894 92 V CB 2.433 34.193 31.823 -0.104 0.000 1.008 92 V HN 0.906 nan 8.190 nan 0.000 0.425 93 T N 7.657 122.171 114.554 -0.067 0.000 2.849 93 T HA 0.720 5.070 4.350 0.000 0.000 0.284 93 T C -0.407 174.254 174.700 -0.065 0.000 1.004 93 T CA -0.217 61.848 62.100 -0.059 0.000 1.021 93 T CB 0.963 69.809 68.868 -0.038 0.000 1.013 93 T HN 0.589 nan 8.240 nan 0.000 0.527 94 L N 1.117 122.304 121.223 -0.060 0.000 2.415 94 L HA 0.660 5.000 4.340 0.000 0.000 0.256 94 L C -0.422 176.425 176.870 -0.038 0.000 1.010 94 L CA -1.122 53.684 54.840 -0.056 0.000 0.826 94 L CB 2.276 44.283 42.059 -0.087 0.000 1.405 94 L HN 0.503 nan 8.230 nan 0.000 0.410 95 R N 1.933 122.427 120.500 -0.011 0.000 3.107 95 R HA 0.455 4.795 4.340 0.000 0.000 0.251 95 R C -0.725 175.626 176.300 0.085 0.000 1.818 95 R CA -0.726 55.384 56.100 0.017 0.000 1.228 95 R CB 1.862 32.184 30.300 0.036 0.000 1.459 95 R HN 0.695 nan 8.270 nan 0.000 0.520 96 R N 1.316 121.867 120.500 0.085 0.000 4.015 96 R HA -0.264 4.076 4.340 0.000 0.000 0.412 96 R C -0.465 176.073 176.300 0.397 0.000 0.241 96 R CA 1.401 57.737 56.100 0.392 0.000 1.314 96 R CB -0.396 30.185 30.300 0.469 0.000 1.116 96 R HN 0.729 nan 8.270 nan 0.000 0.506 97 D N -0.637 120.103 120.400 0.565 0.000 4.317 97 D HA -0.319 4.321 4.640 0.000 0.000 0.206 97 D C 0.871 177.367 176.300 0.327 0.000 0.647 97 D CA 2.238 56.444 54.000 0.343 0.000 1.051 97 D CB -0.782 40.125 40.800 0.178 0.000 0.501 97 D HN 0.668 nan 8.370 nan 0.000 0.419 98 R N 0.514 121.121 120.500 0.179 0.000 2.395 98 R HA 0.036 4.376 4.340 0.000 0.000 0.203 98 R C 1.914 178.278 176.300 0.105 0.000 1.076 98 R CA 0.580 56.750 56.100 0.117 0.000 1.059 98 R CB -0.670 29.658 30.300 0.046 0.000 0.860 98 R HN 0.572 nan 8.270 nan 0.000 0.476 99 M N -1.182 118.501 119.600 0.137 0.000 2.398 99 M HA -0.037 4.443 4.480 0.000 0.000 0.261 99 M C 1.070 177.393 176.300 0.038 0.000 1.125 99 M CA 1.303 56.598 55.300 -0.008 0.000 1.183 99 M CB -0.032 32.443 32.600 -0.209 0.000 1.322 99 M HN 0.003 nan 8.290 nan 0.000 0.467 100 W N 1.200 122.556 121.300 0.094 0.000 2.358 100 W HA -0.042 4.618 4.660 0.000 0.000 0.303 100 W C 1.955 178.530 176.519 0.094 0.000 1.208 100 W CA 0.860 58.259 57.345 0.090 0.000 1.274 100 W CB -0.988 28.519 29.460 0.080 0.000 1.138 100 W HN 0.172 nan 8.180 nan 0.000 0.515 101 I N -0.609 120.167 120.570 0.344 0.000 2.229 101 I HA -0.394 3.776 4.170 0.000 0.000 0.250 101 I C 2.339 178.590 176.117 0.224 0.000 1.096 101 I CA 1.794 63.230 61.300 0.226 0.000 1.358 101 I CB -0.758 37.349 38.000 0.177 0.000 1.047 101 I HN 0.009 nan 8.210 nan 0.000 0.422 102 F N 1.214 121.187 119.950 0.039 0.000 2.074 102 F HA -0.141 4.386 4.527 0.000 0.000 0.293 102 F C 2.365 178.175 175.800 0.016 0.000 1.116 102 F CA 1.203 59.194 58.000 -0.014 0.000 1.212 102 F CB -0.033 38.920 39.000 -0.079 0.000 0.998 102 F HN -0.171 nan 8.300 nan 0.000 0.471 103 L N 0.232 121.487 121.223 0.053 0.000 2.270 103 L HA -0.257 4.083 4.340 0.000 0.000 0.217 103 L C 2.108 178.946 176.870 -0.054 0.000 1.107 103 L CA 1.459 56.267 54.840 -0.054 0.000 0.772 103 L CB -0.648 41.445 42.059 0.057 0.000 0.902 103 L HN 0.282 nan 8.230 nan 0.000 0.439 104 E N 1.052 121.269 120.200 0.027 0.000 2.024 104 E HA -0.115 4.235 4.350 0.000 0.000 0.190 104 E C 1.465 178.047 176.600 -0.030 0.000 0.974 104 E CA 1.037 57.454 56.400 0.029 0.000 0.810 104 E CB 0.068 29.821 29.700 0.088 0.000 0.775 104 E HN 0.248 nan 8.360 nan 0.000 0.453 105 K N 0.088 120.481 120.400 -0.011 0.000 2.743 105 K HA 0.042 4.362 4.320 0.000 0.000 0.219 105 K C 0.740 177.291 176.600 -0.083 0.000 1.003 105 K CA 0.222 56.507 56.287 -0.003 0.000 1.156 105 K CB 0.166 32.718 32.500 0.087 0.000 0.932 105 K HN 0.143 nan 8.250 nan 0.000 0.490 106 L N -2.344 118.752 121.223 -0.211 0.000 2.681 106 L HA 0.137 4.477 4.340 0.000 0.000 0.163 106 L C 0.753 177.436 176.870 -0.312 0.000 1.188 106 L CA 0.336 54.982 54.840 -0.323 0.000 0.944 106 L CB 0.093 41.754 42.059 -0.663 0.000 1.835 106 L HN -0.007 nan 8.230 nan 0.000 0.510 107 L N 1.316 122.363 121.223 -0.294 0.000 2.633 107 L HA 0.022 4.362 4.340 0.000 0.000 0.235 107 L C 0.928 177.695 176.870 -0.173 0.000 1.163 107 L CA 0.824 55.499 54.840 -0.275 0.000 0.859 107 L CB -0.775 41.128 42.059 -0.261 0.000 0.973 107 L HN 0.479 nan 8.230 nan 0.000 0.451 108 N N -2.207 116.405 118.700 -0.146 0.000 2.529 108 N HA 0.028 4.768 4.740 0.000 0.000 0.231 108 N C 1.452 176.898 175.510 -0.107 0.000 1.072 108 N CA 0.316 53.310 53.050 -0.093 0.000 0.854 108 N CB 0.428 38.884 38.487 -0.052 0.000 1.465 108 N HN -0.099 nan 8.380 nan 0.000 0.452 109 V N 0.450 120.288 119.914 -0.126 0.000 2.788 109 V HA 0.309 4.429 4.120 0.000 0.000 0.241 109 V C 1.968 177.934 176.094 -0.214 0.000 1.083 109 V CA 1.185 63.407 62.300 -0.129 0.000 1.103 109 V CB -0.518 31.259 31.823 -0.077 0.000 0.800 109 V HN 0.266 nan 8.190 nan 0.000 0.476 110 A N 0.955 123.604 122.820 -0.286 0.000 1.830 110 A HA -0.166 4.154 4.320 0.000 0.000 0.214 110 A C 2.122 179.394 177.584 -0.521 0.000 1.218 110 A CA 2.076 53.831 52.037 -0.469 0.000 0.628 110 A CB -0.994 17.670 19.000 -0.559 0.000 0.860 110 A HN 0.400 nan 8.150 nan 0.000 0.454 111 L N -0.247 120.595 121.223 -0.635 0.000 2.119 111 L HA -0.284 4.056 4.340 0.000 0.000 0.226 111 L C -0.284 176.092 176.870 -0.822 0.000 1.093 111 L CA 2.389 56.579 54.840 -1.084 0.000 0.806 111 L CB -2.165 39.303 42.059 -0.984 0.000 0.902 111 L HN 0.289 nan 8.230 nan 0.000 0.444 112 P HA -0.136 nan 4.420 nan 0.000 0.212 112 P C 0.207 177.432 177.300 -0.125 0.000 1.178 112 P CA 1.502 64.532 63.100 -0.117 0.000 0.915 112 P CB 0.079 31.721 31.700 -0.096 0.000 0.788 113 R N -0.107 120.252 120.500 -0.235 0.000 2.246 113 R HA 0.381 4.721 4.340 0.000 0.000 0.332 113 R C -0.045 176.124 176.300 -0.218 0.000 0.974 113 R CA -0.626 55.352 56.100 -0.204 0.000 0.837 113 R CB 0.626 30.844 30.300 -0.136 0.000 1.145 113 R HN 0.158 nan 8.270 nan 0.000 0.467 114 I N 3.024 123.448 120.570 -0.243 0.000 2.696 114 I HA -0.025 4.145 4.170 0.000 0.000 0.284 114 I C 1.975 178.038 176.117 -0.090 0.000 1.129 114 I CA 0.036 61.216 61.300 -0.201 0.000 1.410 114 I CB 0.668 38.523 38.000 -0.242 0.000 1.399 114 I HN 0.556 nan 8.210 nan 0.000 0.579 115 R N 2.370 122.827 120.500 -0.073 0.000 2.162 115 R HA -0.236 4.104 4.340 0.000 0.000 0.245 115 R C 0.502 176.800 176.300 -0.004 0.000 1.129 115 R CA 2.218 58.294 56.100 -0.039 0.000 0.940 115 R CB -0.122 30.162 30.300 -0.026 0.000 0.875 115 R HN 0.730 nan 8.270 nan 0.000 0.437 116 D N -3.006 117.417 120.400 0.038 0.000 3.041 116 D HA 0.112 4.752 4.640 0.000 0.000 0.201 116 D C -0.363 176.046 176.300 0.182 0.000 1.432 116 D CA -0.075 53.965 54.000 0.068 0.000 1.469 116 D CB 0.123 40.950 40.800 0.045 0.000 1.051 116 D HN 0.043 nan 8.370 nan 0.000 0.203 117 F N 1.353 121.278 119.950 -0.042 0.000 2.213 117 F HA -0.156 4.371 4.527 0.000 0.000 0.515 117 F C -0.300 175.481 175.800 -0.031 0.000 1.275 117 F CA -0.203 57.771 58.000 -0.044 0.000 1.646 117 F CB -0.992 37.965 39.000 -0.072 0.000 2.612 117 F HN 0.026 nan 8.300 nan 0.000 0.729 118 R N 3.709 124.022 120.500 -0.310 0.000 4.779 118 R HA 0.467 4.807 4.340 0.000 0.000 0.217 118 R C 0.974 176.919 176.300 -0.593 0.000 1.934 118 R CA 0.717 56.613 56.100 -0.341 0.000 1.623 118 R CB -0.719 29.491 30.300 -0.151 0.000 1.364 118 R HN 1.495 nan 8.270 nan 0.000 0.799 119 G N 1.316 109.278 108.800 -1.397 0.000 2.750 119 G HA2 -0.266 3.694 3.960 0.000 0.000 0.686 119 G HA3 -0.266 3.694 3.960 0.000 0.000 0.686 119 G C -0.031 174.419 174.900 -0.750 0.000 1.395 119 G CA -0.651 43.658 45.100 -1.318 0.000 0.918 119 G HN 0.344 nan 8.290 nan 0.000 0.594 120 L N 0.839 121.905 121.223 -0.261 0.000 2.453 120 L HA -0.006 4.334 4.340 0.000 0.000 0.283 120 L C 1.305 178.347 176.870 0.287 0.000 1.284 120 L CA -0.098 54.858 54.840 0.194 0.000 0.822 120 L CB 0.087 42.234 42.059 0.146 0.000 1.081 120 L HN 0.646 nan 8.230 nan 0.000 0.562 121 N N 1.674 120.636 118.700 0.436 0.000 2.419 121 N HA 0.155 4.895 4.740 0.000 0.000 0.264 121 N C -1.708 174.202 175.510 0.667 0.000 1.031 121 N CA -1.356 51.953 53.050 0.432 0.000 0.951 121 N CB 1.604 40.269 38.487 0.298 0.000 1.101 121 N HN 0.325 nan 8.380 nan 0.000 0.488 122 P HA -0.006 nan 4.420 nan 0.000 0.236 122 P C -0.590 176.953 177.300 0.404 0.000 1.177 122 P CA 0.576 63.911 63.100 0.392 0.000 0.773 122 P CB 0.137 31.856 31.700 0.032 0.000 0.878 123 N N -0.961 117.953 118.700 0.357 0.000 2.990 123 N HA 0.245 4.985 4.740 0.000 0.000 0.288 123 N C 0.010 175.666 175.510 0.243 0.000 1.624 123 N CA -0.605 52.607 53.050 0.270 0.000 0.961 123 N CB 0.503 39.075 38.487 0.143 0.000 1.259 123 N HN -0.270 nan 8.380 nan 0.000 0.489 124 S N -0.840 115.061 115.700 0.335 0.000 2.820 124 S HA 0.243 4.713 4.470 0.000 0.000 0.265 124 S C 0.019 174.585 174.600 -0.058 0.000 1.043 124 S CA -0.422 57.763 58.200 -0.025 0.000 1.245 124 S CB -0.121 62.831 63.200 -0.413 0.000 1.187 124 S HN 0.290 nan 8.310 nan 0.000 0.673 125 F N 2.147 122.214 119.950 0.195 0.000 2.343 125 F HA 0.276 4.803 4.527 0.000 0.000 0.286 125 F C 0.443 176.293 175.800 0.083 0.000 1.057 125 F CA -0.805 57.309 58.000 0.191 0.000 1.365 125 F CB -1.128 38.000 39.000 0.212 0.000 1.114 125 F HN -0.053 nan 8.300 nan 0.000 0.545 126 D N 1.006 121.607 120.400 0.335 0.000 3.888 126 D HA 0.181 4.821 4.640 0.000 0.000 0.110 126 D C 1.137 177.501 176.300 0.107 0.000 0.927 126 D CA 1.676 55.773 54.000 0.161 0.000 0.508 126 D CB -0.276 40.598 40.800 0.123 0.000 1.015 126 D HN 0.595 nan 8.370 nan 0.000 0.499 127 G N 2.444 111.285 108.800 0.070 0.000 2.602 127 G HA2 -0.394 3.566 3.960 0.000 0.000 0.310 127 G HA3 -0.394 3.566 3.960 0.000 0.000 0.310 127 G C -0.214 174.721 174.900 0.058 0.000 1.183 127 G CA 0.157 45.285 45.100 0.048 0.000 0.979 127 G HN 0.678 nan 8.290 nan 0.000 0.545 128 R N 2.761 123.291 120.500 0.050 0.000 2.513 128 R HA 0.258 4.598 4.340 0.000 0.000 0.333 128 R C 1.421 177.770 176.300 0.082 0.000 0.925 128 R CA 0.738 56.869 56.100 0.050 0.000 1.072 128 R CB -0.938 29.383 30.300 0.035 0.000 0.914 128 R HN 1.023 nan 8.270 nan 0.000 0.408 129 G N 2.903 111.756 108.800 0.088 0.000 2.378 129 G HA2 -0.124 3.836 3.960 0.000 0.000 0.334 129 G HA3 -0.124 3.836 3.960 0.000 0.000 0.334 129 G C -0.161 174.827 174.900 0.147 0.000 1.339 129 G CA -0.276 44.903 45.100 0.131 0.000 1.158 129 G HN 0.838 nan 8.290 nan 0.000 0.636 130 N N -3.419 115.389 118.700 0.180 0.000 5.901 130 N HA -0.205 4.535 4.740 0.000 0.000 0.387 130 N C -1.126 174.502 175.510 0.197 0.000 1.106 130 N CA 0.984 54.133 53.050 0.165 0.000 2.316 130 N CB -0.512 38.030 38.487 0.092 0.000 0.641 130 N HN 0.708 nan 8.380 nan 0.000 0.638 131 Y N 0.688 120.978 120.300 -0.017 0.000 2.633 131 Y HA 0.614 5.164 4.550 0.000 0.000 0.339 131 Y C -0.540 175.306 175.900 -0.089 0.000 1.045 131 Y CA -0.539 57.455 58.100 -0.177 0.000 1.098 131 Y CB 1.559 39.844 38.460 -0.291 0.000 1.296 131 Y HN 0.610 nan 8.280 nan 0.000 0.494 132 N N 2.155 120.340 118.700 -0.857 0.000 2.859 132 N HA 0.646 5.386 4.740 0.000 0.000 0.250 132 N C -2.181 172.994 175.510 -0.558 0.000 1.341 132 N CA -0.306 52.461 53.050 -0.470 0.000 0.881 132 N CB 2.521 40.846 38.487 -0.271 0.000 1.516 132 N HN 0.649 nan 8.380 nan 0.000 0.503 133 L N -2.843 118.258 121.223 -0.202 0.000 3.185 133 L HA 0.814 5.154 4.340 0.000 0.000 0.277 133 L C -0.664 176.205 176.870 -0.003 0.000 0.948 133 L CA -0.694 54.090 54.840 -0.094 0.000 1.048 133 L CB 0.509 42.551 42.059 -0.029 0.000 1.576 133 L HN 0.695 nan 8.230 nan 0.000 0.387 134 G N -0.733 108.078 108.800 0.017 0.000 2.911 134 G HA2 0.807 4.767 3.960 0.000 0.000 0.299 134 G HA3 0.807 4.767 3.960 0.000 0.000 0.299 134 G C -1.849 173.072 174.900 0.034 0.000 1.283 134 G CA -0.355 44.769 45.100 0.041 0.000 0.805 134 G HN 0.711 nan 8.290 nan 0.000 0.548 135 L N -1.750 119.497 121.223 0.040 0.000 2.170 135 L HA 0.695 5.035 4.340 0.000 0.000 0.247 135 L C 1.277 178.150 176.870 0.004 0.000 1.078 135 L CA -0.780 54.064 54.840 0.006 0.000 0.936 135 L CB 1.695 43.754 42.059 -0.000 0.000 1.528 135 L HN 0.641 nan 8.230 nan 0.000 0.455 136 R N -1.325 119.166 120.500 -0.015 0.000 2.573 136 R HA 0.333 4.673 4.340 0.000 0.000 0.224 136 R C -0.335 175.959 176.300 -0.010 0.000 0.904 136 R CA -0.122 55.973 56.100 -0.009 0.000 0.995 136 R CB 1.081 31.372 30.300 -0.014 0.000 1.430 136 R HN 0.574 nan 8.270 nan 0.000 0.631 137 E N 0.584 120.764 120.200 -0.033 0.000 2.390 137 E HA 0.158 4.508 4.350 0.000 0.000 0.249 137 E C 0.126 176.718 176.600 -0.014 0.000 0.981 137 E CA -0.357 56.023 56.400 -0.035 0.000 0.860 137 E CB 1.337 30.987 29.700 -0.085 0.000 1.278 137 E HN 0.065 nan 8.360 nan 0.000 0.416 138 Q N -0.230 119.575 119.800 0.008 0.000 2.063 138 Q HA 0.024 4.364 4.340 0.000 0.000 0.234 138 Q C 1.530 177.585 176.000 0.092 0.000 0.748 138 Q CA 0.147 56.020 55.803 0.116 0.000 0.915 138 Q CB -0.154 28.684 28.738 0.167 0.000 1.188 138 Q HN 0.449 nan 8.270 nan 0.000 0.456 139 L N 0.671 121.889 121.223 -0.010 0.000 2.201 139 L HA 0.056 4.396 4.340 0.000 0.000 0.212 139 L C 2.140 178.940 176.870 -0.116 0.000 1.105 139 L CA 1.313 56.132 54.840 -0.036 0.000 0.775 139 L CB -1.166 40.812 42.059 -0.136 0.000 0.913 139 L HN 0.290 nan 8.230 nan 0.000 0.440 140 I N -2.761 117.654 120.570 -0.258 0.000 2.623 140 I HA -0.114 4.056 4.170 0.000 0.000 0.261 140 I C 0.514 176.403 176.117 -0.380 0.000 1.204 140 I CA 0.709 61.783 61.300 -0.376 0.000 1.444 140 I CB -1.607 36.071 38.000 -0.537 0.000 1.094 140 I HN -0.001 nan 8.210 nan 0.000 0.451 141 F N 3.882 123.801 119.950 -0.052 0.000 2.404 141 F HA 0.344 4.871 4.527 0.000 0.000 0.359 141 F C -0.892 174.903 175.800 -0.008 0.000 1.134 141 F CA -2.865 55.122 58.000 -0.021 0.000 1.160 141 F CB -0.221 38.819 39.000 0.068 0.000 1.186 141 F HN -0.081 nan 8.300 nan 0.000 0.526 142 P HA -0.314 nan 4.420 nan 0.000 0.216 142 P C 1.078 178.436 177.300 0.097 0.000 1.151 142 P CA 2.123 65.271 63.100 0.080 0.000 0.953 142 P CB 0.016 31.751 31.700 0.058 0.000 0.789 143 E N -0.355 119.912 120.200 0.112 0.000 2.517 143 E HA -0.116 4.234 4.350 0.000 0.000 0.207 143 E C 0.627 177.283 176.600 0.093 0.000 1.144 143 E CA 0.317 56.771 56.400 0.090 0.000 0.920 143 E CB -1.084 28.665 29.700 0.081 0.000 0.867 143 E HN 0.280 nan 8.360 nan 0.000 0.580 144 I N 0.517 121.157 120.570 0.118 0.000 2.562 144 I HA 0.159 4.329 4.170 0.000 0.000 0.301 144 I C 0.704 176.886 176.117 0.108 0.000 1.003 144 I CA -0.731 60.639 61.300 0.117 0.000 1.127 144 I CB 1.952 40.049 38.000 0.163 0.000 1.304 144 I HN -0.071 nan 8.210 nan 0.000 0.446 145 T N 4.193 118.810 114.554 0.105 0.000 3.568 145 T HA 0.081 4.431 4.350 0.000 0.000 0.406 145 T C 0.111 174.936 174.700 0.209 0.000 1.191 145 T CA 1.498 63.669 62.100 0.118 0.000 1.041 145 T CB 0.185 69.099 68.868 0.077 0.000 1.593 145 T HN 0.678 nan 8.240 nan 0.000 0.529 146 Y N -1.482 118.829 120.300 0.018 0.000 2.980 146 Y HA 0.154 4.704 4.550 0.000 0.000 0.345 146 Y C 0.279 176.185 175.900 0.009 0.000 0.904 146 Y CA 0.213 58.321 58.100 0.013 0.000 0.897 146 Y CB -0.426 38.039 38.460 0.008 0.000 1.369 146 Y HN 0.622 nan 8.280 nan 0.000 0.516 147 D N 2.099 122.444 120.400 -0.091 0.000 2.538 147 D HA 0.350 4.990 4.640 0.000 0.000 0.234 147 D C 0.197 176.437 176.300 -0.101 0.000 1.191 147 D CA 0.653 54.558 54.000 -0.159 0.000 0.828 147 D CB 0.160 40.923 40.800 -0.062 0.000 0.981 147 D HN 0.339 nan 8.370 nan 0.000 0.490 148 M N 0.807 120.354 119.600 -0.089 0.000 5.844 148 M HA 0.057 4.537 4.480 0.000 0.000 0.685 148 M C -2.081 174.207 176.300 -0.020 0.000 2.456 148 M CA -0.112 55.160 55.300 -0.046 0.000 0.207 148 M CB 0.720 33.310 32.600 -0.016 0.000 2.727 148 M HN -0.106 nan 8.290 nan 0.000 0.732 149 V N 1.763 121.654 119.914 -0.039 0.000 2.680 149 V HA 0.765 4.885 4.120 0.000 0.000 0.309 149 V C -0.789 175.306 176.094 0.002 0.000 1.052 149 V CA 0.458 62.765 62.300 0.012 0.000 0.908 149 V CB 1.974 33.844 31.823 0.078 0.000 1.001 149 V HN 0.687 nan 8.190 nan 0.000 0.431 150 D N 4.383 124.795 120.400 0.020 0.000 2.672 150 D HA 0.198 4.838 4.640 0.000 0.000 0.321 150 D C -0.314 175.999 176.300 0.022 0.000 1.496 150 D CA 0.631 54.639 54.000 0.015 0.000 0.901 150 D CB 0.517 41.319 40.800 0.004 0.000 1.441 150 D HN 0.871 nan 8.370 nan 0.000 0.423 151 A N 1.746 124.585 122.820 0.033 0.000 3.277 151 A HA 0.462 4.782 4.320 0.000 0.000 0.281 151 A C 0.105 177.712 177.584 0.039 0.000 1.179 151 A CA -0.775 51.280 52.037 0.030 0.000 0.879 151 A CB -0.466 18.547 19.000 0.022 0.000 1.374 151 A HN 0.284 nan 8.150 nan 0.000 0.590 152 L N 0.186 121.435 121.223 0.043 0.000 2.482 152 L HA 0.776 5.116 4.340 0.000 0.000 0.273 152 L C 0.531 177.422 176.870 0.034 0.000 1.228 152 L CA -0.538 54.329 54.840 0.045 0.000 0.827 152 L CB 0.224 42.307 42.059 0.041 0.000 1.099 152 L HN 0.827 nan 8.230 nan 0.000 0.494 153 R N 0.673 121.196 120.500 0.037 0.000 3.304 153 R HA 0.729 5.069 4.340 0.000 0.000 0.262 153 R C -0.774 175.550 176.300 0.041 0.000 0.972 153 R CA -0.438 55.680 56.100 0.031 0.000 0.829 153 R CB 0.474 30.792 30.300 0.030 0.000 1.583 153 R HN 0.795 nan 8.270 nan 0.000 0.422 154 G N -0.214 108.611 108.800 0.041 0.000 3.135 154 G HA2 0.714 4.674 3.960 0.000 0.000 0.278 154 G HA3 0.714 4.674 3.960 0.000 0.000 0.278 154 G C -1.056 173.885 174.900 0.069 0.000 1.302 154 G CA -0.621 44.513 45.100 0.057 0.000 0.880 154 G HN 0.828 nan 8.290 nan 0.000 0.574 155 M N -0.220 119.424 119.600 0.073 0.000 2.431 155 M HA 0.312 4.792 4.480 0.000 0.000 0.213 155 M C -2.331 174.002 176.300 0.054 0.000 0.955 155 M CA -0.799 54.536 55.300 0.059 0.000 0.844 155 M CB 1.743 34.388 32.600 0.075 0.000 2.440 155 M HN 0.233 nan 8.290 nan 0.000 0.434 156 D N 5.129 125.541 120.400 0.019 0.000 2.417 156 D HA 0.413 5.053 4.640 0.000 0.000 0.250 156 D C -0.429 175.879 176.300 0.014 0.000 1.166 156 D CA 0.561 54.565 54.000 0.006 0.000 0.881 156 D CB 1.421 42.212 40.800 -0.016 0.000 1.164 156 D HN 0.639 nan 8.370 nan 0.000 0.467 157 I N 1.948 122.537 120.570 0.032 0.000 2.389 157 I HA 0.375 4.545 4.170 0.000 0.000 0.288 157 I C 0.538 176.680 176.117 0.042 0.000 0.999 157 I CA -0.705 60.628 61.300 0.054 0.000 1.129 157 I CB 1.742 39.826 38.000 0.141 0.000 1.288 157 I HN 0.299 nan 8.210 nan 0.000 0.444 158 A N 5.329 128.163 122.820 0.024 0.000 2.336 158 A HA 0.823 5.143 4.320 0.000 0.000 0.291 158 A C -0.296 177.320 177.584 0.054 0.000 1.266 158 A CA -0.489 51.562 52.037 0.023 0.000 0.891 158 A CB 1.564 20.564 19.000 0.001 0.000 1.366 158 A HN 0.626 nan 8.150 nan 0.000 0.507 159 V N 0.500 120.445 119.914 0.050 0.000 3.999 159 V HA 0.257 4.377 4.120 0.000 0.000 0.256 159 V C -0.995 175.126 176.094 0.044 0.000 0.895 159 V CA -0.479 61.852 62.300 0.052 0.000 1.233 159 V CB 0.349 32.239 31.823 0.113 0.000 0.783 159 V HN 0.806 nan 8.190 nan 0.000 0.493 160 V N 5.130 125.057 119.914 0.021 0.000 2.763 160 V HA 0.522 4.642 4.120 0.000 0.000 0.306 160 V C 0.866 176.976 176.094 0.026 0.000 1.059 160 V CA 1.067 63.383 62.300 0.026 0.000 1.138 160 V CB 1.332 33.164 31.823 0.016 0.000 0.940 160 V HN 0.937 nan 8.190 nan 0.000 0.489 161 T N 1.830 116.409 114.554 0.042 0.000 2.812 161 T HA 0.251 4.601 4.350 0.000 0.000 0.294 161 T C 0.665 175.399 174.700 0.058 0.000 1.159 161 T CA -0.464 61.664 62.100 0.047 0.000 1.008 161 T CB 1.693 70.597 68.868 0.060 0.000 1.289 161 T HN 0.585 nan 8.240 nan 0.000 0.514 162 T N 1.135 115.729 114.554 0.067 0.000 3.148 162 T HA 0.350 4.700 4.350 0.000 0.000 0.253 162 T C 0.744 175.500 174.700 0.093 0.000 1.134 162 T CA 0.028 62.175 62.100 0.078 0.000 1.051 162 T CB -0.248 68.671 68.868 0.086 0.000 0.959 162 T HN 0.743 nan 8.240 nan 0.000 0.525 163 A N 1.061 123.938 122.820 0.095 0.000 2.328 163 A HA 0.537 4.857 4.320 0.000 0.000 0.284 163 A C 0.715 178.347 177.584 0.080 0.000 1.160 163 A CA -0.587 51.513 52.037 0.105 0.000 0.818 163 A CB 0.693 19.764 19.000 0.119 0.000 1.087 163 A HN 0.192 nan 8.150 nan 0.000 0.504 164 E N 0.751 120.988 120.200 0.062 0.000 2.034 164 E HA 0.035 4.385 4.350 0.000 0.000 0.192 164 E C 1.129 177.748 176.600 0.031 0.000 0.963 164 E CA 1.509 57.932 56.400 0.039 0.000 0.831 164 E CB -0.341 29.371 29.700 0.020 0.000 0.801 164 E HN 0.794 nan 8.360 nan 0.000 0.463 165 T N 0.917 115.472 114.554 0.001 0.000 2.901 165 T HA -0.005 4.345 4.350 0.000 0.000 0.301 165 T C 0.753 175.456 174.700 0.005 0.000 1.012 165 T CA -0.209 61.881 62.100 -0.016 0.000 1.135 165 T CB 0.773 69.596 68.868 -0.075 0.000 0.936 165 T HN 0.181 nan 8.240 nan 0.000 0.539 166 D N 2.351 122.767 120.400 0.026 0.000 2.271 166 D HA -0.196 4.444 4.640 0.000 0.000 0.207 166 D C 1.165 177.425 176.300 -0.067 0.000 0.983 166 D CA 1.057 55.084 54.000 0.046 0.000 0.878 166 D CB -0.033 40.822 40.800 0.092 0.000 0.920 166 D HN 0.680 nan 8.370 nan 0.000 0.479 167 E N 1.268 121.419 120.200 -0.083 0.000 2.015 167 E HA -0.130 4.220 4.350 0.000 0.000 0.191 167 E C 2.028 178.637 176.600 0.016 0.000 0.991 167 E CA 1.040 57.384 56.400 -0.094 0.000 0.802 167 E CB -0.329 29.301 29.700 -0.117 0.000 0.759 167 E HN 0.460 nan 8.360 nan 0.000 0.447 168 E N -0.098 120.095 120.200 -0.011 0.000 2.333 168 E HA -0.198 4.152 4.350 0.000 0.000 0.200 168 E C 1.622 178.389 176.600 0.278 0.000 1.010 168 E CA 0.804 57.334 56.400 0.216 0.000 0.841 168 E CB -0.071 29.675 29.700 0.076 0.000 0.757 168 E HN 0.260 nan 8.360 nan 0.000 0.508 169 A N 1.132 124.021 122.820 0.114 0.000 1.924 169 A HA -0.028 4.292 4.320 0.000 0.000 0.211 169 A C 2.014 179.575 177.584 -0.038 0.000 1.198 169 A CA 0.713 52.798 52.037 0.080 0.000 0.657 169 A CB -0.149 18.936 19.000 0.142 0.000 0.852 169 A HN 0.048 nan 8.150 nan 0.000 0.454 170 R N 1.061 121.443 120.500 -0.196 0.000 2.140 170 R HA -0.187 4.153 4.340 0.000 0.000 0.250 170 R C 1.792 178.000 176.300 -0.154 0.000 1.150 170 R CA 2.382 58.254 56.100 -0.380 0.000 0.966 170 R CB -1.037 29.030 30.300 -0.387 0.000 0.869 170 R HN 0.434 nan 8.270 nan 0.000 0.445 171 A N 0.708 123.514 122.820 -0.024 0.000 1.889 171 A HA -0.075 4.245 4.320 0.000 0.000 0.209 171 A C 2.181 179.752 177.584 -0.022 0.000 1.315 171 A CA 1.180 53.211 52.037 -0.009 0.000 0.611 171 A CB -1.342 17.650 19.000 -0.014 0.000 0.950 171 A HN 0.418 nan 8.150 nan 0.000 0.477 172 L N -0.660 120.563 121.223 0.001 0.000 2.077 172 L HA -0.322 4.018 4.340 0.000 0.000 0.231 172 L C 2.611 179.438 176.870 -0.073 0.000 1.100 172 L CA 2.302 57.147 54.840 0.008 0.000 0.819 172 L CB -0.380 41.707 42.059 0.047 0.000 0.913 172 L HN 0.561 nan 8.230 nan 0.000 0.446 173 L N -0.756 120.352 121.223 -0.191 0.000 2.005 173 L HA -0.250 4.090 4.340 0.000 0.000 0.207 173 L C 2.577 179.165 176.870 -0.469 0.000 1.072 173 L CA 1.804 56.318 54.840 -0.543 0.000 0.744 173 L CB -0.620 40.923 42.059 -0.859 0.000 0.895 173 L HN 0.438 nan 8.230 nan 0.000 0.433 174 E N 0.839 120.957 120.200 -0.136 0.000 2.171 174 E HA -0.215 4.135 4.350 0.000 0.000 0.197 174 E C 1.347 178.029 176.600 0.137 0.000 0.997 174 E CA 0.855 57.369 56.400 0.190 0.000 0.810 174 E CB -0.051 29.856 29.700 0.345 0.000 0.738 174 E HN 0.480 nan 8.360 nan 0.000 0.467 175 L N 1.490 122.749 121.223 0.060 0.000 2.955 175 L HA 0.164 4.504 4.340 0.000 0.000 0.238 175 L C 0.527 177.460 176.870 0.105 0.000 1.359 175 L CA 0.059 54.946 54.840 0.078 0.000 1.214 175 L CB 0.072 42.162 42.059 0.052 0.000 1.600 175 L HN 0.237 nan 8.230 nan 0.000 0.442 176 L N 0.053 121.368 121.223 0.153 0.000 4.269 176 L HA 0.203 4.543 4.340 0.000 0.000 0.423 176 L C 0.505 177.552 176.870 0.294 0.000 1.158 176 L CA -0.096 54.868 54.840 0.205 0.000 1.472 176 L CB 0.815 42.976 42.059 0.170 0.000 1.521 176 L HN 0.363 nan 8.230 nan 0.000 0.603 177 G N 0.506 109.484 108.800 0.297 0.000 2.618 177 G HA2 -0.173 3.787 3.960 0.000 0.000 0.180 177 G HA3 -0.173 3.787 3.960 0.000 0.000 0.180 177 G C -0.760 174.198 174.900 0.098 0.000 1.092 177 G CA -0.641 44.561 45.100 0.170 0.000 0.856 177 G HN 0.053 nan 8.290 nan 0.000 0.496 178 F N 1.534 121.373 119.950 -0.184 0.000 2.691 178 F HA 0.394 4.921 4.527 0.000 0.000 0.371 178 F C -1.609 173.650 175.800 -0.902 0.000 1.159 178 F CA -2.600 55.143 58.000 -0.428 0.000 1.174 178 F CB 1.965 40.757 39.000 -0.345 0.000 1.419 178 F HN 0.025 nan 8.300 nan 0.000 0.514 179 P HA 0.149 nan 4.420 nan 0.000 0.269 179 P C -0.785 176.053 177.300 -0.770 0.000 1.217 179 P CA 0.302 63.127 63.100 -0.459 0.000 0.783 179 P CB 1.021 32.601 31.700 -0.199 0.000 0.898 180 F N -0.451 119.491 119.950 -0.014 0.000 2.599 180 F HA 0.448 4.975 4.527 0.000 0.000 0.311 180 F C 1.462 177.230 175.800 -0.054 0.000 1.076 180 F CA -0.853 57.150 58.000 0.005 0.000 0.937 180 F CB 2.404 41.441 39.000 0.063 0.000 1.282 180 F HN 0.148 nan 8.300 nan 0.000 0.460 181 R N 1.996 122.618 120.500 0.204 0.000 2.586 181 R HA 0.251 4.591 4.340 0.000 0.000 0.306 181 R C -0.071 176.288 176.300 0.098 0.000 1.079 181 R CA -0.201 55.947 56.100 0.080 0.000 1.083 181 R CB -0.037 30.289 30.300 0.044 0.000 1.306 181 R HN 0.623 nan 8.270 nan 0.000 0.567 182 K N 0.000 120.476 120.400 0.127 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.321 56.287 0.057 0.000 0.838 182 K CB 0.000 32.513 32.500 0.021 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543