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 2pbf_1_A DATA FIRST_RESID 9 DATA SEQUENCE ENNHKSLLEN LKRRGIIDDD DVYNTMLQVD RGKYIKEIPY IDTPVYISHG DATA SEQUENCE VTISAPHMHA LSLKRLINVL KPGSRAIDVG SGSGYLTVCM AIKMNVLENK DATA SEQUENCE NSYVIGLERV KDLVNFSLEN IKRDKPELLK IDNFKIIHKN IYQVNEEEKK DATA SEQUENCE ELGLFDAIHV GASASELPEI LVDLLAENGK LIIPIEEDYT QVLYEITKKN DATA SEQUENCE GXIIKDRLFD VCFVSLKKN 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.613 176.600 0.022 0.000 1.382 9 E CA 0.000 56.417 56.400 0.028 0.000 0.976 9 E CB 0.000 29.709 29.700 0.016 0.000 0.812 10 N N 3.126 121.860 118.700 0.058 0.000 2.411 10 N HA 0.061 4.811 4.740 0.016 0.000 0.261 10 N C -0.441 175.025 175.510 -0.074 0.000 1.248 10 N CA 0.623 53.709 53.050 0.060 0.000 0.885 10 N CB 0.264 38.883 38.487 0.220 0.000 1.062 10 N HN 0.315 nan 8.380 nan 0.000 0.471 11 N N -1.184 117.293 118.700 -0.371 0.000 2.455 11 N HA 0.225 4.975 4.740 0.016 0.000 0.278 11 N C 0.401 175.310 175.510 -1.001 0.000 1.291 11 N CA -0.727 51.907 53.050 -0.694 0.000 0.780 11 N CB 0.866 39.191 38.487 -0.269 0.000 1.520 11 N HN 0.396 nan 8.380 nan 0.000 0.486 12 H N 0.154 118.580 119.070 -1.073 0.000 2.353 12 H HA -0.055 4.511 4.556 0.017 0.000 0.300 12 H C 1.600 176.790 175.328 -0.229 0.000 1.090 12 H CA 2.168 57.898 56.048 -0.530 0.000 1.327 12 H CB 0.322 30.021 29.762 -0.105 0.000 1.383 12 H HN 0.685 nan 8.280 nan 0.000 0.508 13 K N -0.541 119.735 120.400 -0.207 0.000 2.097 13 K HA -0.072 4.258 4.320 0.016 0.000 0.205 13 K C 2.201 178.729 176.600 -0.120 0.000 1.050 13 K CA 1.333 57.528 56.287 -0.154 0.000 0.938 13 K CB 0.016 32.501 32.500 -0.025 0.000 0.718 13 K HN 0.198 nan 8.250 nan 0.000 0.442 14 S N 1.264 116.885 115.700 -0.130 0.000 2.402 14 S HA -0.109 4.371 4.470 0.016 0.000 0.229 14 S C 1.645 176.197 174.600 -0.081 0.000 1.021 14 S CA 0.886 59.038 58.200 -0.081 0.000 0.974 14 S CB -0.249 62.904 63.200 -0.078 0.000 0.800 14 S HN 0.307 nan 8.310 nan 0.000 0.484 15 L N 2.127 123.265 121.223 -0.142 0.000 2.012 15 L HA -0.051 4.298 4.340 0.016 0.000 0.210 15 L C 1.861 178.680 176.870 -0.084 0.000 1.073 15 L CA 1.760 56.547 54.840 -0.089 0.000 0.748 15 L CB -0.727 41.294 42.059 -0.063 0.000 0.891 15 L HN 0.290 nan 8.230 nan 0.000 0.431 16 L N -0.869 120.257 121.223 -0.162 0.000 2.093 16 L HA -0.120 4.230 4.340 0.016 0.000 0.208 16 L C 2.619 179.552 176.870 0.106 0.000 1.085 16 L CA 0.876 55.666 54.840 -0.084 0.000 0.755 16 L CB -0.754 41.128 42.059 -0.295 0.000 0.904 16 L HN 0.303 nan 8.230 nan 0.000 0.435 17 E N 0.144 120.410 120.200 0.109 0.000 2.110 17 E HA -0.223 4.137 4.350 0.016 0.000 0.193 17 E C 1.830 178.459 176.600 0.047 0.000 0.988 17 E CA 0.917 57.375 56.400 0.097 0.000 0.804 17 E CB -0.413 29.324 29.700 0.061 0.000 0.745 17 E HN 0.519 nan 8.360 nan 0.000 0.458 18 N N 1.084 119.800 118.700 0.027 0.000 2.142 18 N HA -0.132 4.618 4.740 0.016 0.000 0.186 18 N C 2.082 177.610 175.510 0.031 0.000 1.023 18 N CA 0.769 53.832 53.050 0.022 0.000 0.852 18 N CB -0.065 38.431 38.487 0.016 0.000 0.998 18 N HN 0.141 nan 8.380 nan 0.000 0.424 19 L N 0.831 122.079 121.223 0.042 0.000 2.079 19 L HA -0.140 4.209 4.340 0.016 0.000 0.210 19 L C 2.670 179.574 176.870 0.058 0.000 1.081 19 L CA 1.200 56.074 54.840 0.056 0.000 0.752 19 L CB -0.415 41.685 42.059 0.069 0.000 0.896 19 L HN 0.177 nan 8.230 nan 0.000 0.433 20 K N 0.064 120.506 120.400 0.071 0.000 2.002 20 K HA -0.152 4.178 4.320 0.016 0.000 0.209 20 K C 2.285 178.900 176.600 0.024 0.000 1.048 20 K CA 1.332 57.652 56.287 0.054 0.000 0.930 20 K CB -0.073 32.457 32.500 0.050 0.000 0.714 20 K HN 0.197 nan 8.250 nan 0.000 0.438 21 R N 0.295 120.806 120.500 0.017 0.000 2.117 21 R HA -0.127 4.223 4.340 0.016 0.000 0.243 21 R C 2.044 178.346 176.300 0.003 0.000 1.143 21 R CA 1.331 57.435 56.100 0.006 0.000 0.968 21 R CB -0.170 30.132 30.300 0.004 0.000 0.863 21 R HN 0.166 nan 8.270 nan 0.000 0.444 22 R N -0.420 120.084 120.500 0.007 0.000 2.313 22 R HA 0.048 4.398 4.340 0.016 0.000 0.199 22 R C 0.923 177.220 176.300 -0.005 0.000 0.958 22 R CA 0.589 56.688 56.100 -0.002 0.000 1.047 22 R CB 0.479 30.777 30.300 -0.003 0.000 0.955 22 R HN 0.427 nan 8.270 nan 0.000 0.481 23 G N 1.265 110.069 108.800 0.007 0.000 2.153 23 G HA2 -0.275 3.695 3.960 0.016 0.000 0.252 23 G HA3 -0.275 3.695 3.960 0.016 0.000 0.252 23 G C 0.672 175.583 174.900 0.018 0.000 0.994 23 G CA 0.258 45.364 45.100 0.010 0.000 0.698 23 G HN 0.327 nan 8.290 nan 0.000 0.521 24 I N -0.227 120.361 120.570 0.030 0.000 2.333 24 I HA 0.206 4.385 4.170 0.016 0.000 0.246 24 I C 1.454 177.619 176.117 0.080 0.000 1.106 24 I CA 0.785 62.115 61.300 0.050 0.000 1.411 24 I CB 0.049 38.088 38.000 0.065 0.000 1.082 24 I HN 0.199 nan 8.210 nan 0.000 0.420 25 I N 2.032 122.653 120.570 0.085 0.000 2.304 25 I HA 0.070 4.250 4.170 0.016 0.000 0.291 25 I C -0.744 175.421 176.117 0.079 0.000 1.018 25 I CA -0.112 61.250 61.300 0.104 0.000 1.260 25 I CB 0.733 38.820 38.000 0.146 0.000 1.390 25 I HN 0.194 nan 8.210 nan 0.000 0.475 26 D N 3.799 124.243 120.400 0.073 0.000 2.945 26 D HA 0.236 4.886 4.640 0.016 0.000 0.366 26 D C -0.663 175.669 176.300 0.053 0.000 1.352 26 D CA -0.358 53.673 54.000 0.051 0.000 0.810 26 D CB 0.447 41.272 40.800 0.041 0.000 1.170 26 D HN 0.258 nan 8.370 nan 0.000 0.461 27 D N 0.081 120.522 120.400 0.069 0.000 2.878 27 D HA 0.068 4.718 4.640 0.016 0.000 0.211 27 D C -0.259 176.097 176.300 0.094 0.000 1.271 27 D CA -0.290 53.752 54.000 0.070 0.000 0.845 27 D CB 2.093 42.939 40.800 0.077 0.000 1.679 27 D HN -0.240 nan 8.370 nan 0.000 0.536 28 D N 1.339 121.781 120.400 0.069 0.000 2.144 28 D HA -0.090 4.560 4.640 0.016 0.000 0.200 28 D C 1.132 177.514 176.300 0.137 0.000 0.978 28 D CA 0.852 54.903 54.000 0.084 0.000 0.833 28 D CB 0.396 41.217 40.800 0.035 0.000 0.961 28 D HN 0.415 nan 8.370 nan 0.000 0.470 29 D N -0.279 120.180 120.400 0.098 0.000 2.183 29 D HA -0.057 4.592 4.640 0.016 0.000 0.203 29 D C 2.207 178.561 176.300 0.091 0.000 0.969 29 D CA 0.290 54.341 54.000 0.085 0.000 0.842 29 D CB 0.114 40.949 40.800 0.059 0.000 0.957 29 D HN 0.055 nan 8.370 nan 0.000 0.484 30 V N 0.729 120.706 119.914 0.104 0.000 2.295 30 V HA -0.264 3.866 4.120 0.016 0.000 0.246 30 V C 2.214 178.378 176.094 0.117 0.000 1.049 30 V CA 1.429 63.791 62.300 0.103 0.000 1.024 30 V CB -0.657 31.233 31.823 0.112 0.000 0.648 30 V HN 0.193 nan 8.190 nan 0.000 0.447 31 Y N 1.920 122.245 120.300 0.041 0.000 2.089 31 Y HA -0.255 4.304 4.550 0.016 0.000 0.282 31 Y C 2.622 178.547 175.900 0.042 0.000 1.139 31 Y CA 2.239 60.361 58.100 0.037 0.000 1.123 31 Y CB -0.339 38.134 38.460 0.023 0.000 0.980 31 Y HN 0.287 nan 8.280 nan 0.000 0.493 32 N N -0.469 118.373 118.700 0.238 0.000 2.166 32 N HA -0.158 4.592 4.740 0.016 0.000 0.186 32 N C 1.716 177.232 175.510 0.010 0.000 1.019 32 N CA 1.919 55.049 53.050 0.133 0.000 0.856 32 N CB -0.804 37.774 38.487 0.152 0.000 0.993 32 N HN 0.427 nan 8.380 nan 0.000 0.426 33 T N 1.899 116.459 114.554 0.010 0.000 2.643 33 T HA -0.042 4.318 4.350 0.016 0.000 0.264 33 T C 2.131 176.801 174.700 -0.050 0.000 1.045 33 T CA 1.096 63.180 62.100 -0.027 0.000 1.155 33 T CB -0.192 68.664 68.868 -0.021 0.000 0.863 33 T HN 0.188 nan 8.240 nan 0.000 0.420 34 M N 0.395 119.981 119.600 -0.024 0.000 2.149 34 M HA -0.040 4.450 4.480 0.016 0.000 0.261 34 M C 2.339 178.722 176.300 0.138 0.000 1.064 34 M CA 1.155 56.493 55.300 0.065 0.000 1.102 34 M CB -0.571 32.084 32.600 0.092 0.000 1.369 34 M HN 0.149 nan 8.290 nan 0.000 0.408 35 L N 0.815 121.982 121.223 -0.093 0.000 2.079 35 L HA -0.230 4.120 4.340 0.016 0.000 0.210 35 L C 2.176 179.065 176.870 0.033 0.000 1.081 35 L CA 1.941 56.738 54.840 -0.072 0.000 0.752 35 L CB -0.552 41.334 42.059 -0.289 0.000 0.896 35 L HN 0.322 nan 8.230 nan 0.000 0.433 36 Q N -1.276 118.512 119.800 -0.021 0.000 2.436 36 Q HA 0.035 4.385 4.340 0.016 0.000 0.209 36 Q C -0.245 175.702 176.000 -0.090 0.000 0.965 36 Q CA 0.360 56.136 55.803 -0.046 0.000 0.910 36 Q CB 0.290 28.994 28.738 -0.057 0.000 0.980 36 Q HN 0.344 nan 8.270 nan 0.000 0.491 37 V N 1.817 121.663 119.914 -0.113 0.000 2.305 37 V HA 0.107 4.237 4.120 0.016 0.000 0.275 37 V C -0.583 175.363 176.094 -0.247 0.000 1.020 37 V CA -0.945 61.228 62.300 -0.212 0.000 0.811 37 V CB 1.231 32.736 31.823 -0.530 0.000 1.031 37 V HN 0.042 nan 8.190 nan 0.000 0.439 38 D N 3.361 123.584 120.400 -0.296 0.000 2.358 38 D HA 0.065 4.715 4.640 0.016 0.000 0.258 38 D C 1.296 177.607 176.300 0.017 0.000 1.223 38 D CA 0.113 53.794 54.000 -0.531 0.000 0.886 38 D CB 0.993 41.698 40.800 -0.158 0.000 1.120 38 D HN 0.459 nan 8.370 nan 0.000 0.482 39 R N 2.676 123.228 120.500 0.086 0.000 2.127 39 R HA -0.123 4.227 4.340 0.016 0.000 0.238 39 R C 1.915 178.297 176.300 0.137 0.000 1.134 39 R CA 1.557 57.796 56.100 0.232 0.000 0.975 39 R CB -0.313 30.083 30.300 0.159 0.000 0.865 39 R HN 0.566 nan 8.270 nan 0.000 0.447 40 G N 0.574 109.390 108.800 0.027 0.000 2.498 40 G HA2 -0.199 3.771 3.960 0.016 0.000 0.219 40 G HA3 -0.199 3.771 3.960 0.016 0.000 0.219 40 G C 1.073 175.963 174.900 -0.016 0.000 1.119 40 G CA 0.364 45.406 45.100 -0.097 0.000 0.766 40 G HN 0.240 nan 8.290 nan 0.000 0.552 41 K N -0.503 119.917 120.400 0.034 0.000 2.426 41 K HA 0.117 4.447 4.320 0.016 0.000 0.193 41 K C 0.822 177.131 176.600 -0.485 0.000 1.028 41 K CA 0.276 56.455 56.287 -0.179 0.000 1.047 41 K CB 0.183 32.571 32.500 -0.186 0.000 0.821 41 K HN 0.537 nan 8.250 nan 0.000 0.513 42 Y N -0.666 119.621 120.300 -0.022 0.000 2.430 42 Y HA 0.284 4.845 4.550 0.018 0.000 0.254 42 Y C 0.338 176.288 175.900 0.084 0.000 1.088 42 Y CA -0.546 57.552 58.100 -0.003 0.000 1.267 42 Y CB 1.088 39.648 38.460 0.166 0.000 1.204 42 Y HN -0.139 nan 8.280 nan 0.000 0.515 43 I N -0.805 119.862 120.570 0.162 0.000 2.722 43 I HA 0.272 4.452 4.170 0.016 0.000 0.292 43 I C 0.042 176.182 176.117 0.039 0.000 1.267 43 I CA -0.583 60.818 61.300 0.167 0.000 1.036 43 I CB 1.784 39.859 38.000 0.125 0.000 1.281 43 I HN -0.268 nan 8.210 nan 0.000 0.423 44 K N 2.914 123.350 120.400 0.060 0.000 2.067 44 K HA 0.159 4.489 4.320 0.016 0.000 0.203 44 K C 0.307 176.894 176.600 -0.022 0.000 1.048 44 K CA 0.901 57.193 56.287 0.008 0.000 0.954 44 K CB 0.001 32.523 32.500 0.036 0.000 0.737 44 K HN 0.612 nan 8.250 nan 0.000 0.444 45 E N 1.349 121.546 120.200 -0.005 0.000 2.338 45 E HA 0.030 4.389 4.350 0.016 0.000 0.272 45 E C -0.186 176.388 176.600 -0.043 0.000 1.029 45 E CA -0.111 56.281 56.400 -0.013 0.000 0.872 45 E CB 0.385 30.090 29.700 0.010 0.000 1.015 45 E HN 0.290 nan 8.360 nan 0.000 0.417 46 I N 1.715 122.260 120.570 -0.042 0.000 2.845 46 I HA -0.231 3.949 4.170 0.016 0.000 0.126 46 I C -1.664 174.379 176.117 -0.123 0.000 0.896 46 I CA -0.183 61.087 61.300 -0.051 0.000 2.782 46 I CB -0.819 37.173 38.000 -0.014 0.000 0.667 46 I HN 0.496 nan 8.210 nan 0.000 0.351 47 P HA -0.151 nan 4.420 nan 0.000 0.225 47 P C 0.723 177.720 177.300 -0.505 0.000 1.148 47 P CA 1.599 64.422 63.100 -0.462 0.000 0.779 47 P CB -0.065 31.194 31.700 -0.735 0.000 0.780 48 Y N -1.097 119.227 120.300 0.040 0.000 2.531 48 Y HA 0.329 4.889 4.550 0.016 0.000 0.249 48 Y C 1.418 177.322 175.900 0.007 0.000 1.168 48 Y CA -1.043 57.077 58.100 0.033 0.000 1.226 48 Y CB -0.168 38.319 38.460 0.046 0.000 1.177 48 Y HN -0.163 nan 8.280 nan 0.000 0.527 49 I N 1.049 121.672 120.570 0.088 0.000 2.474 49 I HA 0.012 4.192 4.170 0.016 0.000 0.287 49 I C 0.067 176.193 176.117 0.016 0.000 1.048 49 I CA -0.270 61.062 61.300 0.053 0.000 1.383 49 I CB 0.877 38.896 38.000 0.031 0.000 1.412 49 I HN -0.004 nan 8.210 nan 0.000 0.531 50 D N 4.830 125.244 120.400 0.023 0.000 2.498 50 D HA 0.146 4.796 4.640 0.016 0.000 0.229 50 D C -0.372 175.919 176.300 -0.016 0.000 1.188 50 D CA 0.462 54.464 54.000 0.002 0.000 1.028 50 D CB 0.165 41.006 40.800 0.069 0.000 1.087 50 D HN 0.544 nan 8.370 nan 0.000 0.510 51 T N 1.677 116.180 114.554 -0.085 0.000 2.830 51 T HA 0.440 4.799 4.350 0.016 0.000 0.322 51 T C -2.928 171.691 174.700 -0.135 0.000 1.501 51 T CA -1.518 60.532 62.100 -0.083 0.000 1.036 51 T CB 1.310 70.162 68.868 -0.028 0.000 1.379 51 T HN -0.110 nan 8.240 nan 0.000 0.493 52 P HA 0.490 nan 4.420 nan 0.000 0.274 52 P C -1.298 175.972 177.300 -0.049 0.000 1.231 52 P CA -0.398 62.630 63.100 -0.121 0.000 0.790 52 P CB 0.642 32.278 31.700 -0.106 0.000 0.951 53 V N 2.881 122.778 119.914 -0.028 0.000 2.525 53 V HA 0.186 4.316 4.120 0.016 0.000 0.299 53 V C -0.590 175.528 176.094 0.040 0.000 1.034 53 V CA -0.833 61.475 62.300 0.013 0.000 0.863 53 V CB 1.166 32.985 31.823 -0.007 0.000 0.999 53 V HN 0.427 nan 8.190 nan 0.000 0.423 54 Y N 4.520 124.790 120.300 -0.050 0.000 2.712 54 Y HA 0.164 4.724 4.550 0.016 0.000 0.333 54 Y C 0.879 176.722 175.900 -0.095 0.000 1.225 54 Y CA 0.470 58.533 58.100 -0.061 0.000 1.499 54 Y CB 0.607 39.034 38.460 -0.055 0.000 1.288 54 Y HN 0.640 nan 8.280 nan 0.000 0.575 55 I N 2.391 122.434 120.570 -0.878 0.000 3.098 55 I HA 0.144 4.324 4.170 0.016 0.000 0.241 55 I C 0.407 175.931 176.117 -0.989 0.000 1.081 55 I CA 0.714 61.520 61.300 -0.824 0.000 1.487 55 I CB -0.018 37.505 38.000 -0.795 0.000 1.366 55 I HN 0.599 nan 8.210 nan 0.000 0.463 56 S N -1.543 113.466 115.700 -1.150 0.000 2.688 56 S HA 0.206 4.686 4.470 0.016 0.000 0.269 56 S C -0.377 174.091 174.600 -0.220 0.000 1.060 56 S CA -0.659 57.221 58.200 -0.533 0.000 0.844 56 S CB 0.509 63.578 63.200 -0.219 0.000 1.095 56 S HN 0.420 nan 8.310 nan 0.000 0.466 57 H N 0.481 119.521 119.070 -0.050 0.000 2.776 57 H HA -0.203 4.363 4.556 0.016 0.000 0.300 57 H C 1.347 176.717 175.328 0.069 0.000 1.161 57 H CA 1.819 57.876 56.048 0.014 0.000 1.147 57 H CB -1.655 28.089 29.762 -0.030 0.000 1.366 57 H HN 2.273 nan 8.280 nan 0.000 0.397 58 G N -0.904 108.061 108.800 0.275 0.000 2.143 58 G HA2 -0.259 3.711 3.960 0.016 0.000 0.248 58 G HA3 -0.259 3.711 3.960 0.016 0.000 0.248 58 G C 0.385 175.429 174.900 0.239 0.000 0.991 58 G CA 0.821 46.099 45.100 0.297 0.000 0.689 58 G HN 1.110 nan 8.290 nan 0.000 0.522 59 V N -1.829 118.141 119.914 0.094 0.000 2.823 59 V HA 0.984 5.114 4.120 0.016 0.000 0.312 59 V C 0.075 176.092 176.094 -0.128 0.000 1.072 59 V CA 0.191 62.492 62.300 0.002 0.000 0.937 59 V CB 2.029 33.852 31.823 0.000 0.000 1.013 59 V HN 1.197 nan 8.190 nan 0.000 0.430 60 T N 2.131 116.677 114.554 -0.012 0.000 2.918 60 T HA 0.677 5.037 4.350 0.016 0.000 0.286 60 T C -0.075 174.621 174.700 -0.007 0.000 1.026 60 T CA -0.555 61.531 62.100 -0.024 0.000 1.031 60 T CB 1.737 70.621 68.868 0.028 0.000 1.046 60 T HN 1.114 nan 8.240 nan 0.000 0.479 61 I N 2.311 122.884 120.570 0.005 0.000 2.588 61 I HA 0.233 4.412 4.170 0.016 0.000 0.283 61 I C 0.465 176.552 176.117 -0.051 0.000 1.119 61 I CA -0.181 61.163 61.300 0.074 0.000 1.419 61 I CB 0.739 38.821 38.000 0.137 0.000 1.394 61 I HN 0.786 nan 8.210 nan 0.000 0.562 62 S N 5.843 121.464 115.700 -0.132 0.000 2.576 62 S HA 0.281 4.761 4.470 0.016 0.000 0.272 62 S C 0.283 174.541 174.600 -0.572 0.000 1.352 62 S CA -0.435 57.518 58.200 -0.412 0.000 1.021 62 S CB 0.928 63.827 63.200 -0.501 0.000 0.887 62 S HN 0.810 nan 8.310 nan 0.000 0.542 63 A N 2.927 125.416 122.820 -0.552 0.000 2.531 63 A HA 0.264 4.594 4.320 0.016 0.000 0.236 63 A C -1.274 175.910 177.584 -0.667 0.000 1.062 63 A CA -1.022 50.655 52.037 -0.600 0.000 0.760 63 A CB -0.522 17.970 19.000 -0.848 0.000 0.995 63 A HN 0.562 nan 8.150 nan 0.000 0.501 64 P HA -0.259 nan 4.420 nan 0.000 0.217 64 P C 1.165 178.374 177.300 -0.151 0.000 1.151 64 P CA 2.121 65.087 63.100 -0.223 0.000 0.849 64 P CB -0.269 31.377 31.700 -0.091 0.000 0.787 65 H N -2.723 116.313 119.070 -0.057 0.000 2.457 65 H HA 0.040 4.605 4.556 0.016 0.000 0.294 65 H C 1.515 176.854 175.328 0.018 0.000 1.064 65 H CA 0.871 56.913 56.048 -0.010 0.000 1.330 65 H CB -0.709 29.040 29.762 -0.022 0.000 1.395 65 H HN 0.042 nan 8.280 nan 0.000 0.541 66 M N 1.361 120.885 119.600 -0.127 0.000 2.236 66 M HA -0.042 4.448 4.480 0.016 0.000 0.266 66 M C 1.951 178.327 176.300 0.127 0.000 1.070 66 M CA 1.196 56.519 55.300 0.039 0.000 1.137 66 M CB -1.093 31.386 32.600 -0.202 0.000 1.378 66 M HN 0.456 nan 8.290 nan 0.000 0.426 67 H N -0.366 118.733 119.070 0.048 0.000 2.321 67 H HA -0.048 4.517 4.556 0.015 0.000 0.300 67 H C 2.040 177.431 175.328 0.106 0.000 1.087 67 H CA 1.288 57.385 56.048 0.081 0.000 1.319 67 H CB 0.067 29.866 29.762 0.063 0.000 1.379 67 H HN 0.433 nan 8.280 nan 0.000 0.501 68 A N 1.042 123.998 122.820 0.227 0.000 1.877 68 A HA -0.166 4.164 4.320 0.016 0.000 0.216 68 A C 2.313 180.007 177.584 0.183 0.000 1.186 68 A CA 1.606 53.753 52.037 0.183 0.000 0.620 68 A CB -0.691 18.401 19.000 0.153 0.000 0.822 68 A HN 0.379 nan 8.150 nan 0.000 0.443 69 L N -0.402 120.952 121.223 0.217 0.000 2.056 69 L HA -0.071 4.278 4.340 0.016 0.000 0.207 69 L C 2.366 179.376 176.870 0.233 0.000 1.078 69 L CA 2.706 57.693 54.840 0.244 0.000 0.749 69 L CB -0.632 41.624 42.059 0.330 0.000 0.901 69 L HN 0.224 nan 8.230 nan 0.000 0.433 70 S N -0.346 115.508 115.700 0.258 0.000 2.383 70 S HA -0.114 4.366 4.470 0.016 0.000 0.227 70 S C 1.823 176.517 174.600 0.157 0.000 1.026 70 S CA 1.466 59.816 58.200 0.250 0.000 0.981 70 S CB -0.491 62.928 63.200 0.364 0.000 0.818 70 S HN 0.413 nan 8.310 nan 0.000 0.472 71 L N 2.273 123.568 121.223 0.120 0.000 2.093 71 L HA -0.003 4.347 4.340 0.016 0.000 0.208 71 L C 2.230 179.153 176.870 0.087 0.000 1.085 71 L CA 1.697 56.581 54.840 0.075 0.000 0.755 71 L CB -0.572 41.529 42.059 0.070 0.000 0.904 71 L HN 0.184 nan 8.230 nan 0.000 0.435 72 K N -0.872 119.594 120.400 0.111 0.000 2.032 72 K HA -0.207 4.123 4.320 0.016 0.000 0.209 72 K C 2.087 178.743 176.600 0.093 0.000 1.048 72 K CA 1.212 57.561 56.287 0.103 0.000 0.927 72 K CB -0.022 32.549 32.500 0.119 0.000 0.712 72 K HN 0.177 nan 8.250 nan 0.000 0.441 73 R N 0.564 121.127 120.500 0.104 0.000 2.148 73 R HA -0.036 4.314 4.340 0.016 0.000 0.227 73 R C 2.099 178.444 176.300 0.075 0.000 1.103 73 R CA 0.873 57.024 56.100 0.085 0.000 0.983 73 R CB -0.466 29.884 30.300 0.083 0.000 0.874 73 R HN 0.340 nan 8.270 nan 0.000 0.451 74 L N -0.034 121.237 121.223 0.081 0.000 2.607 74 L HA 0.107 4.457 4.340 0.016 0.000 0.228 74 L C 1.789 178.694 176.870 0.059 0.000 1.123 74 L CA -0.317 54.566 54.840 0.072 0.000 0.890 74 L CB -0.088 42.019 42.059 0.079 0.000 1.103 74 L HN -0.048 nan 8.230 nan 0.000 0.468 75 I N 0.942 121.547 120.570 0.058 0.000 2.264 75 I HA -0.317 3.863 4.170 0.016 0.000 0.248 75 I C 1.701 177.846 176.117 0.046 0.000 1.111 75 I CA 1.915 63.245 61.300 0.051 0.000 1.382 75 I CB -0.220 37.813 38.000 0.056 0.000 1.060 75 I HN 0.322 nan 8.210 nan 0.000 0.418 76 N N -1.197 117.530 118.700 0.046 0.000 2.422 76 N HA -0.017 4.733 4.740 0.016 0.000 0.181 76 N C 1.513 177.048 175.510 0.041 0.000 1.080 76 N CA 0.840 53.915 53.050 0.040 0.000 0.893 76 N CB 0.323 38.833 38.487 0.038 0.000 0.973 76 N HN 0.387 nan 8.380 nan 0.000 0.456 77 V N -1.897 118.045 119.914 0.048 0.000 3.471 77 V HA 0.229 4.359 4.120 0.016 0.000 0.258 77 V C 0.692 176.821 176.094 0.058 0.000 1.192 77 V CA 0.282 62.614 62.300 0.052 0.000 1.116 77 V CB -0.420 31.438 31.823 0.059 0.000 0.792 77 V HN 0.096 nan 8.190 nan 0.000 0.459 78 L N 2.888 124.143 121.223 0.053 0.000 2.376 78 L HA 0.336 4.686 4.340 0.016 0.000 0.250 78 L C 0.155 177.051 176.870 0.043 0.000 1.335 78 L CA 0.311 55.181 54.840 0.051 0.000 1.214 78 L CB -0.466 41.616 42.059 0.038 0.000 1.395 78 L HN 0.176 nan 8.230 nan 0.000 0.424 79 K N 1.970 122.398 120.400 0.047 0.000 2.164 79 K HA 0.500 4.830 4.320 0.016 0.000 0.258 79 K C -2.458 174.166 176.600 0.040 0.000 0.951 79 K CA -2.220 54.090 56.287 0.038 0.000 0.844 79 K CB 1.683 34.204 32.500 0.035 0.000 1.099 79 K HN -0.106 nan 8.250 nan 0.000 0.435 80 P HA 0.016 nan 4.420 nan 0.000 0.265 80 P C 0.669 177.990 177.300 0.035 0.000 1.193 80 P CA 0.750 63.870 63.100 0.034 0.000 0.765 80 P CB 0.437 32.152 31.700 0.025 0.000 0.823 81 G N 1.081 109.906 108.800 0.042 0.000 2.213 81 G HA2 -0.195 3.775 3.960 0.016 0.000 0.226 81 G HA3 -0.195 3.775 3.960 0.016 0.000 0.226 81 G C 0.496 175.418 174.900 0.038 0.000 0.992 81 G CA -0.011 45.110 45.100 0.034 0.000 0.632 81 G HN 0.589 nan 8.290 nan 0.000 0.511 82 S N -0.175 115.557 115.700 0.054 0.000 2.758 82 S HA 0.813 5.293 4.470 0.016 0.000 0.292 82 S C 0.238 174.900 174.600 0.104 0.000 1.131 82 S CA -0.602 57.634 58.200 0.060 0.000 0.997 82 S CB 1.022 64.260 63.200 0.063 0.000 1.111 82 S HN 0.457 nan 8.310 nan 0.000 0.552 83 R N 0.512 121.081 120.500 0.116 0.000 2.480 83 R HA 0.712 5.062 4.340 0.016 0.000 0.306 83 R C -1.063 175.491 176.300 0.423 0.000 0.958 83 R CA -0.528 55.707 56.100 0.224 0.000 0.861 83 R CB 1.700 31.959 30.300 -0.069 0.000 1.171 83 R HN 0.580 nan 8.270 nan 0.000 0.445 84 A N 3.609 126.710 122.820 0.468 0.000 2.374 84 A HA 0.735 5.065 4.320 0.016 0.000 0.317 84 A C -1.051 176.605 177.584 0.119 0.000 1.094 84 A CA -0.796 51.422 52.037 0.301 0.000 0.765 84 A CB 1.410 20.491 19.000 0.134 0.000 1.268 84 A HN 0.791 nan 8.150 nan 0.000 0.438 85 I N 1.035 121.493 120.570 -0.186 0.000 2.533 85 I HA 0.462 4.642 4.170 0.016 0.000 0.290 85 I C -1.747 174.257 176.117 -0.189 0.000 1.056 85 I CA -0.489 60.568 61.300 -0.406 0.000 1.057 85 I CB 1.980 39.383 38.000 -0.994 0.000 1.240 85 I HN 0.638 nan 8.210 nan 0.000 0.423 86 D N 6.860 127.180 120.400 -0.132 0.000 2.427 86 D HA 0.310 4.960 4.640 0.016 0.000 0.226 86 D C -1.046 175.233 176.300 -0.035 0.000 1.076 86 D CA -0.150 53.849 54.000 -0.001 0.000 0.849 86 D CB 1.591 42.400 40.800 0.016 0.000 1.052 86 D HN 0.190 nan 8.370 nan 0.000 0.515 87 V N 3.688 123.578 119.914 -0.041 0.000 2.368 87 V HA 0.600 4.730 4.120 0.016 0.000 0.266 87 V C 1.136 177.216 176.094 -0.023 0.000 1.045 87 V CA 0.110 62.360 62.300 -0.083 0.000 0.899 87 V CB 0.727 32.458 31.823 -0.153 0.000 1.006 87 V HN 0.871 nan 8.190 nan 0.000 0.470 88 G N 4.123 112.928 108.800 0.007 0.000 2.600 88 G HA2 -0.196 3.774 3.960 0.016 0.000 0.251 88 G HA3 -0.196 3.774 3.960 0.016 0.000 0.251 88 G C 0.680 175.644 174.900 0.107 0.000 1.142 88 G CA 0.176 45.310 45.100 0.057 0.000 0.994 88 G HN 1.032 nan 8.290 nan 0.000 0.511 89 S N -0.656 115.093 115.700 0.081 0.000 2.447 89 S HA 0.333 4.813 4.470 0.016 0.000 0.233 89 S C 2.643 177.330 174.600 0.144 0.000 1.006 89 S CA 1.414 59.672 58.200 0.098 0.000 0.957 89 S CB -0.083 63.139 63.200 0.037 0.000 0.773 89 S HN 2.578 nan 8.310 nan 0.000 0.507 90 G N 2.085 110.970 108.800 0.143 0.000 2.602 90 G HA2 -0.447 3.522 3.960 0.016 0.000 0.310 90 G HA3 -0.447 3.522 3.960 0.016 0.000 0.310 90 G C 1.211 176.276 174.900 0.275 0.000 1.183 90 G CA 1.741 46.948 45.100 0.179 0.000 0.979 90 G HN 1.416 nan 8.290 nan 0.000 0.545 91 S N 1.233 117.146 115.700 0.355 0.000 2.507 91 S HA 0.307 4.787 4.470 0.016 0.000 0.235 91 S C 2.554 177.360 174.600 0.344 0.000 0.988 91 S CA 1.612 60.107 58.200 0.492 0.000 0.944 91 S CB -0.283 63.240 63.200 0.539 0.000 0.762 91 S HN 2.842 nan 8.310 nan 0.000 0.526 92 G N 0.129 109.073 108.800 0.240 0.000 2.162 92 G HA2 -0.413 3.557 3.960 0.016 0.000 0.260 92 G HA3 -0.413 3.557 3.960 0.016 0.000 0.260 92 G C 0.320 175.206 174.900 -0.023 0.000 0.976 92 G CA 0.503 45.700 45.100 0.162 0.000 0.655 92 G HN 0.624 nan 8.290 nan 0.000 0.533 93 Y N 0.255 120.429 120.300 -0.209 0.000 2.097 93 Y HA 0.008 4.567 4.550 0.015 0.000 0.282 93 Y C 2.618 178.186 175.900 -0.553 0.000 1.152 93 Y CA 2.587 60.291 58.100 -0.659 0.000 1.136 93 Y CB -0.302 37.813 38.460 -0.575 0.000 0.975 93 Y HN 0.298 nan 8.280 nan 0.000 0.498 94 L N -0.386 120.630 121.223 -0.345 0.000 2.156 94 L HA -0.136 4.214 4.340 0.016 0.000 0.208 94 L C 2.273 178.996 176.870 -0.245 0.000 1.095 94 L CA 2.229 56.872 54.840 -0.329 0.000 0.770 94 L CB -0.801 41.111 42.059 -0.245 0.000 0.914 94 L HN 0.325 nan 8.230 nan 0.000 0.439 95 T N -1.809 112.665 114.554 -0.133 0.000 2.708 95 T HA -0.179 4.181 4.350 0.016 0.000 0.266 95 T C 1.946 176.688 174.700 0.071 0.000 1.037 95 T CA 1.596 63.694 62.100 -0.003 0.000 1.146 95 T CB -0.604 68.300 68.868 0.059 0.000 0.865 95 T HN 0.161 nan 8.240 nan 0.000 0.435 96 V N 1.073 120.936 119.914 -0.085 0.000 2.343 96 V HA -0.217 3.913 4.120 0.016 0.000 0.247 96 V C 2.945 178.859 176.094 -0.300 0.000 1.051 96 V CA 1.282 63.440 62.300 -0.237 0.000 1.036 96 V CB -1.003 30.601 31.823 -0.366 0.000 0.654 96 V HN 0.614 nan 8.190 nan 0.000 0.451 97 C N -0.286 118.760 119.300 -0.423 0.000 2.398 97 C HA -0.254 4.216 4.460 0.016 0.000 0.276 97 C C 2.880 177.772 174.990 -0.164 0.000 1.222 97 C CA 1.698 60.520 59.018 -0.327 0.000 1.746 97 C CB -0.952 26.570 27.740 -0.364 0.000 2.039 97 C HN 0.545 nan 8.230 nan 0.000 0.470 98 M N 0.770 120.301 119.600 -0.114 0.000 2.117 98 M HA -0.139 4.350 4.480 0.016 0.000 0.262 98 M C 2.533 178.832 176.300 -0.002 0.000 1.065 98 M CA 2.016 57.294 55.300 -0.036 0.000 1.114 98 M CB -0.585 32.010 32.600 -0.007 0.000 1.361 98 M HN 0.437 nan 8.290 nan 0.000 0.408 99 A N 0.627 123.460 122.820 0.021 0.000 1.940 99 A HA -0.169 4.161 4.320 0.016 0.000 0.219 99 A C 2.058 179.606 177.584 -0.061 0.000 1.176 99 A CA 1.477 53.519 52.037 0.008 0.000 0.631 99 A CB -0.714 18.215 19.000 -0.118 0.000 0.814 99 A HN 0.374 nan 8.150 nan 0.000 0.446 100 I N -0.399 120.111 120.570 -0.100 0.000 2.233 100 I HA -0.133 4.047 4.170 0.016 0.000 0.243 100 I C 2.366 178.453 176.117 -0.050 0.000 1.093 100 I CA 1.398 62.642 61.300 -0.093 0.000 1.380 100 I CB -1.002 36.925 38.000 -0.122 0.000 1.067 100 I HN 0.276 nan 8.210 nan 0.000 0.413 101 K N 0.468 120.844 120.400 -0.041 0.000 2.147 101 K HA -0.066 4.264 4.320 0.016 0.000 0.205 101 K C 1.867 178.468 176.600 0.003 0.000 1.049 101 K CA 1.198 57.477 56.287 -0.014 0.000 0.936 101 K CB -0.009 32.485 32.500 -0.009 0.000 0.722 101 K HN 0.292 nan 8.250 nan 0.000 0.446 102 M N 0.020 119.625 119.600 0.008 0.000 2.428 102 M HA 0.013 4.503 4.480 0.016 0.000 0.239 102 M C 0.107 176.420 176.300 0.022 0.000 1.121 102 M CA -0.089 55.226 55.300 0.026 0.000 1.019 102 M CB 0.122 32.751 32.600 0.047 0.000 1.485 102 M HN 0.000 nan 8.290 nan 0.000 0.484 103 N N 1.128 119.830 118.700 0.003 0.000 2.714 103 N HA -0.131 4.619 4.740 0.016 0.000 0.253 103 N C 0.580 176.096 175.510 0.009 0.000 1.024 103 N CA 0.676 53.724 53.050 -0.002 0.000 0.726 103 N CB -0.905 37.583 38.487 0.002 0.000 0.908 103 N HN 0.393 nan 8.380 nan 0.000 0.542 104 V N -2.317 117.606 119.914 0.015 0.000 2.688 104 V HA -0.204 3.926 4.120 0.016 0.000 0.256 104 V C 2.276 178.383 176.094 0.021 0.000 1.084 104 V CA 1.844 64.168 62.300 0.040 0.000 1.103 104 V CB -0.509 31.359 31.823 0.074 0.000 0.688 104 V HN 0.417 nan 8.190 nan 0.000 0.480 105 L N -0.252 120.964 121.223 -0.012 0.000 2.072 105 L HA -0.046 4.304 4.340 0.016 0.000 0.205 105 L C 2.818 179.686 176.870 -0.004 0.000 1.079 105 L CA 2.026 56.854 54.840 -0.019 0.000 0.752 105 L CB -0.384 41.648 42.059 -0.045 0.000 0.906 105 L HN 0.361 nan 8.230 nan 0.000 0.436 106 E N -1.202 118.998 120.200 -0.000 0.000 2.251 106 E HA -0.002 4.358 4.350 0.016 0.000 0.194 106 E C 0.515 177.124 176.600 0.014 0.000 0.964 106 E CA -0.126 56.276 56.400 0.005 0.000 0.868 106 E CB 0.377 30.078 29.700 0.001 0.000 0.828 106 E HN 0.167 nan 8.360 nan 0.000 0.481 107 N N 1.401 120.113 118.700 0.021 0.000 2.485 107 N HA 0.063 4.813 4.740 0.016 0.000 0.243 107 N C 0.035 175.571 175.510 0.044 0.000 0.987 107 N CA 0.086 53.153 53.050 0.029 0.000 0.940 107 N CB 0.889 39.393 38.487 0.029 0.000 1.122 107 N HN -0.046 nan 8.380 nan 0.000 0.509 108 K N 2.239 122.663 120.400 0.040 0.000 2.366 108 K HA 0.035 4.364 4.320 0.016 0.000 0.198 108 K C 0.819 177.456 176.600 0.061 0.000 1.044 108 K CA 0.825 57.143 56.287 0.052 0.000 0.973 108 K CB 0.321 32.843 32.500 0.036 0.000 0.767 108 K HN 0.533 nan 8.250 nan 0.000 0.475 109 N N 0.101 118.830 118.700 0.048 0.000 2.416 109 N HA -0.007 4.743 4.740 0.016 0.000 0.177 109 N C -0.188 175.368 175.510 0.077 0.000 1.036 109 N CA -0.073 53.003 53.050 0.043 0.000 0.901 109 N CB 0.377 38.876 38.487 0.020 0.000 0.976 109 N HN -0.088 nan 8.380 nan 0.000 0.444 110 S N 0.427 116.182 115.700 0.091 0.000 2.549 110 S HA 0.026 4.505 4.470 0.016 0.000 0.286 110 S C -0.846 173.882 174.600 0.214 0.000 1.314 110 S CA 0.154 58.427 58.200 0.122 0.000 1.062 110 S CB 0.281 63.534 63.200 0.089 0.000 0.865 110 S HN 0.225 nan 8.310 nan 0.000 0.498 111 Y N 2.337 122.675 120.300 0.064 0.000 2.433 111 Y HA 0.538 5.098 4.550 0.016 0.000 0.337 111 Y C -1.266 174.715 175.900 0.135 0.000 1.026 111 Y CA -0.722 57.430 58.100 0.087 0.000 1.037 111 Y CB 1.110 39.600 38.460 0.050 0.000 1.245 111 Y HN 0.381 nan 8.280 nan 0.000 0.443 112 V N 7.906 127.583 119.914 -0.394 0.000 2.577 112 V HA 0.518 4.648 4.120 0.016 0.000 0.303 112 V C -0.861 174.861 176.094 -0.620 0.000 1.042 112 V CA -0.873 61.253 62.300 -0.291 0.000 0.872 112 V CB 1.874 33.691 31.823 -0.011 0.000 0.998 112 V HN 0.752 nan 8.190 nan 0.000 0.423 113 I N 2.908 123.219 120.570 -0.432 0.000 2.533 113 I HA 0.820 5.000 4.170 0.016 0.000 0.290 113 I C 0.304 176.223 176.117 -0.331 0.000 1.056 113 I CA -0.315 60.728 61.300 -0.429 0.000 1.057 113 I CB 1.848 39.730 38.000 -0.197 0.000 1.240 113 I HN 0.760 nan 8.210 nan 0.000 0.423 114 G N 7.464 116.057 108.800 -0.346 0.000 2.343 114 G HA2 0.598 4.568 3.960 0.016 0.000 0.319 114 G HA3 0.598 4.568 3.960 0.016 0.000 0.319 114 G C -1.412 173.407 174.900 -0.136 0.000 1.126 114 G CA -0.395 44.584 45.100 -0.202 0.000 0.889 114 G HN 0.346 nan 8.290 nan 0.000 0.457 115 L N 1.513 122.678 121.223 -0.095 0.000 2.307 115 L HA 0.624 4.974 4.340 0.016 0.000 0.284 115 L C -0.229 176.634 176.870 -0.011 0.000 1.023 115 L CA -0.931 53.876 54.840 -0.056 0.000 0.810 115 L CB 1.878 43.889 42.059 -0.080 0.000 1.231 115 L HN 0.629 nan 8.230 nan 0.000 0.423 116 E N 1.833 122.052 120.200 0.031 0.000 2.260 116 E HA 0.350 4.709 4.350 0.016 0.000 0.266 116 E C 0.488 177.168 176.600 0.134 0.000 0.887 116 E CA -0.587 55.851 56.400 0.063 0.000 0.777 116 E CB 1.173 30.906 29.700 0.056 0.000 1.205 116 E HN 0.491 nan 8.360 nan 0.000 0.414 117 R N 2.645 123.210 120.500 0.109 0.000 2.148 117 R HA 0.099 4.449 4.340 0.016 0.000 0.223 117 R C -0.203 176.224 176.300 0.212 0.000 1.088 117 R CA 0.818 57.007 56.100 0.148 0.000 0.985 117 R CB -0.027 30.327 30.300 0.091 0.000 0.880 117 R HN 0.226 nan 8.270 nan 0.000 0.451 118 V N 2.355 122.300 119.914 0.051 0.000 2.394 118 V HA 0.133 4.263 4.120 0.016 0.000 0.282 118 V C 0.735 176.642 176.094 -0.313 0.000 1.031 118 V CA -0.706 61.511 62.300 -0.139 0.000 0.881 118 V CB 1.559 33.242 31.823 -0.233 0.000 0.982 118 V HN 0.154 nan 8.190 nan 0.000 0.451 119 K N 3.192 123.261 120.400 -0.552 0.000 2.057 119 K HA -0.110 4.219 4.320 0.016 0.000 0.206 119 K C 1.411 177.821 176.600 -0.317 0.000 1.050 119 K CA 1.615 57.489 56.287 -0.688 0.000 0.935 119 K CB -0.132 31.965 32.500 -0.672 0.000 0.715 119 K HN 0.677 nan 8.250 nan 0.000 0.439 120 D N 0.272 120.508 120.400 -0.274 0.000 2.149 120 D HA -0.151 4.499 4.640 0.016 0.000 0.198 120 D C 1.823 178.096 176.300 -0.044 0.000 0.990 120 D CA 1.108 55.032 54.000 -0.128 0.000 0.839 120 D CB 0.006 40.746 40.800 -0.101 0.000 0.948 120 D HN 0.216 nan 8.370 nan 0.000 0.460 121 L N -0.030 121.137 121.223 -0.093 0.000 2.095 121 L HA -0.108 4.242 4.340 0.016 0.000 0.204 121 L C 2.523 179.449 176.870 0.094 0.000 1.080 121 L CA 0.326 55.191 54.840 0.042 0.000 0.759 121 L CB -0.231 41.828 42.059 -0.001 0.000 0.914 121 L HN -0.106 nan 8.230 nan 0.000 0.439 122 V N 0.569 120.478 119.914 -0.008 0.000 2.220 122 V HA -0.383 3.747 4.120 0.016 0.000 0.250 122 V C 2.220 178.329 176.094 0.024 0.000 1.056 122 V CA 2.318 64.617 62.300 -0.002 0.000 1.016 122 V CB -0.803 30.982 31.823 -0.064 0.000 0.639 122 V HN 0.550 nan 8.190 nan 0.000 0.446 123 N N -0.505 118.198 118.700 0.006 0.000 2.223 123 N HA -0.181 4.569 4.740 0.016 0.000 0.185 123 N C 1.729 177.280 175.510 0.068 0.000 1.016 123 N CA 1.719 54.784 53.050 0.025 0.000 0.863 123 N CB -0.507 37.987 38.487 0.011 0.000 0.983 123 N HN 0.570 nan 8.380 nan 0.000 0.429 124 F N 2.598 122.528 119.950 -0.033 0.000 2.102 124 F HA -0.202 4.334 4.527 0.016 0.000 0.298 124 F C 2.659 178.455 175.800 -0.007 0.000 1.105 124 F CA 1.714 59.700 58.000 -0.023 0.000 1.239 124 F CB -0.571 38.416 39.000 -0.022 0.000 0.991 124 F HN 0.063 nan 8.300 nan 0.000 0.474 125 S N 0.683 116.377 115.700 -0.011 0.000 2.368 125 S HA -0.199 4.280 4.470 0.016 0.000 0.225 125 S C 2.091 176.645 174.600 -0.076 0.000 1.030 125 S CA 1.559 59.724 58.200 -0.059 0.000 0.999 125 S CB -1.252 62.013 63.200 0.108 0.000 0.844 125 S HN 0.497 nan 8.310 nan 0.000 0.459 126 L N 0.938 122.141 121.223 -0.033 0.000 2.141 126 L HA 0.014 4.364 4.340 0.016 0.000 0.209 126 L C 3.104 179.923 176.870 -0.085 0.000 1.094 126 L CA 1.213 56.042 54.840 -0.019 0.000 0.763 126 L CB -0.520 41.543 42.059 0.007 0.000 0.908 126 L HN 0.282 nan 8.230 nan 0.000 0.437 127 E N 0.259 120.374 120.200 -0.141 0.000 2.107 127 E HA -0.135 4.225 4.350 0.016 0.000 0.191 127 E C 1.924 178.357 176.600 -0.279 0.000 0.982 127 E CA 0.720 57.014 56.400 -0.176 0.000 0.809 127 E CB -0.124 29.484 29.700 -0.154 0.000 0.756 127 E HN 0.463 nan 8.360 nan 0.000 0.459 128 N N 0.809 119.248 118.700 -0.435 0.000 2.104 128 N HA -0.127 4.623 4.740 0.016 0.000 0.190 128 N C 2.046 177.233 175.510 -0.537 0.000 1.024 128 N CA 0.919 53.588 53.050 -0.635 0.000 0.853 128 N CB -0.308 37.671 38.487 -0.846 0.000 1.008 128 N HN 0.222 nan 8.380 nan 0.000 0.424 129 I N 1.154 121.554 120.570 -0.283 0.000 2.353 129 I HA -0.168 4.012 4.170 0.016 0.000 0.248 129 I C 2.077 178.105 176.117 -0.148 0.000 1.119 129 I CA 0.816 62.027 61.300 -0.147 0.000 1.417 129 I CB -0.106 37.884 38.000 -0.016 0.000 1.078 129 I HN 0.040 nan 8.210 nan 0.000 0.421 130 K N 1.088 121.409 120.400 -0.132 0.000 2.044 130 K HA -0.261 4.069 4.320 0.016 0.000 0.210 130 K C 2.228 178.753 176.600 -0.125 0.000 1.049 130 K CA 2.059 58.281 56.287 -0.108 0.000 0.927 130 K CB -0.426 32.021 32.500 -0.088 0.000 0.713 130 K HN 0.417 nan 8.250 nan 0.000 0.443 131 R N 0.750 121.150 120.500 -0.167 0.000 2.148 131 R HA -0.113 4.237 4.340 0.016 0.000 0.223 131 R C 1.631 177.840 176.300 -0.153 0.000 1.088 131 R CA 1.943 57.950 56.100 -0.156 0.000 0.985 131 R CB -0.088 30.107 30.300 -0.175 0.000 0.880 131 R HN 0.079 nan 8.270 nan 0.000 0.451 132 D N 0.358 120.643 120.400 -0.191 0.000 2.214 132 D HA 0.022 4.672 4.640 0.016 0.000 0.217 132 D C -0.067 176.175 176.300 -0.096 0.000 0.973 132 D CA 1.013 54.931 54.000 -0.137 0.000 0.880 132 D CB 0.466 41.187 40.800 -0.133 0.000 1.031 132 D HN 0.134 nan 8.370 nan 0.000 0.468 133 K N -0.040 120.295 120.400 -0.108 0.000 2.992 133 K HA 0.230 4.560 4.320 0.016 0.000 0.178 133 K C -2.204 174.320 176.600 -0.127 0.000 1.122 133 K CA -1.140 55.077 56.287 -0.116 0.000 0.926 133 K CB 2.512 34.925 32.500 -0.146 0.000 1.121 133 K HN 0.040 nan 8.250 nan 0.000 0.610 134 P HA -0.241 nan 4.420 nan 0.000 0.225 134 P C 0.876 178.130 177.300 -0.076 0.000 1.148 134 P CA 1.135 64.186 63.100 -0.081 0.000 0.779 134 P CB 0.341 32.004 31.700 -0.063 0.000 0.780 135 E N 0.882 121.030 120.200 -0.086 0.000 2.204 135 E HA -0.152 4.208 4.350 0.016 0.000 0.195 135 E C 1.992 178.535 176.600 -0.096 0.000 0.990 135 E CA 0.888 57.241 56.400 -0.077 0.000 0.821 135 E CB -1.326 28.329 29.700 -0.075 0.000 0.750 135 E HN 0.305 nan 8.360 nan 0.000 0.477 136 L N 0.182 121.300 121.223 -0.174 0.000 2.265 136 L HA -0.123 4.227 4.340 0.016 0.000 0.215 136 L C 1.747 178.578 176.870 -0.065 0.000 1.117 136 L CA 0.777 55.450 54.840 -0.277 0.000 0.782 136 L CB -0.308 41.346 42.059 -0.676 0.000 0.914 136 L HN 0.120 nan 8.230 nan 0.000 0.441 137 L N -1.596 119.620 121.223 -0.012 0.000 2.741 137 L HA 0.110 4.460 4.340 0.016 0.000 0.237 137 L C 1.457 178.356 176.870 0.048 0.000 1.178 137 L CA 0.276 55.160 54.840 0.073 0.000 0.973 137 L CB -0.216 41.883 42.059 0.066 0.000 1.255 137 L HN -0.096 nan 8.230 nan 0.000 0.498 138 K N 0.988 121.404 120.400 0.027 0.000 2.355 138 K HA 0.398 4.728 4.320 0.016 0.000 0.198 138 K C 0.562 177.185 176.600 0.038 0.000 1.039 138 K CA 0.186 56.487 56.287 0.023 0.000 1.075 138 K CB 0.843 33.345 32.500 0.004 0.000 0.870 138 K HN 0.411 nan 8.250 nan 0.000 0.540 139 I N -2.543 118.062 120.570 0.059 0.000 2.822 139 I HA 0.354 4.534 4.170 0.016 0.000 0.312 139 I C 0.195 176.371 176.117 0.098 0.000 1.011 139 I CA -0.558 60.784 61.300 0.070 0.000 1.105 139 I CB 1.482 39.520 38.000 0.063 0.000 1.291 139 I HN -0.308 nan 8.210 nan 0.000 0.474 140 D N 1.725 122.184 120.400 0.099 0.000 2.289 140 D HA -0.088 4.562 4.640 0.016 0.000 0.207 140 D C 1.008 177.415 176.300 0.179 0.000 0.966 140 D CA 1.074 55.146 54.000 0.120 0.000 0.868 140 D CB -0.035 40.827 40.800 0.103 0.000 0.943 140 D HN 0.733 nan 8.370 nan 0.000 0.514 141 N N -0.109 118.697 118.700 0.176 0.000 2.279 141 N HA -0.001 4.749 4.740 0.016 0.000 0.226 141 N C -0.670 174.849 175.510 0.015 0.000 1.126 141 N CA -0.374 52.803 53.050 0.211 0.000 0.846 141 N CB -0.277 38.367 38.487 0.262 0.000 1.050 141 N HN 0.028 nan 8.380 nan 0.000 0.502 142 F N 0.676 120.551 119.950 -0.126 0.000 2.557 142 F HA 0.576 5.112 4.527 0.015 0.000 0.316 142 F C -1.263 174.460 175.800 -0.129 0.000 1.141 142 F CA -0.621 57.272 58.000 -0.178 0.000 0.922 142 F CB 1.679 40.614 39.000 -0.109 0.000 1.194 142 F HN -0.200 nan 8.300 nan 0.000 0.443 143 K N 6.549 126.453 120.400 -0.827 0.000 2.546 143 K HA 0.588 4.918 4.320 0.016 0.000 0.264 143 K C -1.771 174.466 176.600 -0.606 0.000 0.937 143 K CA -0.834 55.156 56.287 -0.494 0.000 0.833 143 K CB 2.528 34.900 32.500 -0.213 0.000 1.378 143 K HN 0.385 nan 8.250 nan 0.000 0.432 144 I N 3.634 124.020 120.570 -0.307 0.000 2.382 144 I HA 0.351 4.531 4.170 0.016 0.000 0.286 144 I C -0.628 175.444 176.117 -0.074 0.000 1.002 144 I CA -0.715 60.475 61.300 -0.182 0.000 1.135 144 I CB 1.035 38.994 38.000 -0.069 0.000 1.288 144 I HN 0.475 nan 8.210 nan 0.000 0.448 145 I N 4.993 125.529 120.570 -0.056 0.000 2.412 145 I HA 0.226 4.405 4.170 0.016 0.000 0.296 145 I C 0.616 176.773 176.117 0.068 0.000 0.987 145 I CA -0.623 60.679 61.300 0.003 0.000 1.180 145 I CB 1.038 39.029 38.000 -0.016 0.000 1.340 145 I HN 0.518 nan 8.210 nan 0.000 0.455 146 H N 6.173 125.229 119.070 -0.024 0.000 3.089 146 H HA 0.269 4.834 4.556 0.016 0.000 0.262 146 H C -0.659 174.659 175.328 -0.017 0.000 1.160 146 H CA -0.027 56.010 56.048 -0.019 0.000 1.482 146 H CB 0.410 30.164 29.762 -0.014 0.000 1.511 146 H HN 0.523 nan 8.280 nan 0.000 0.483 147 K N 4.069 124.468 120.400 -0.002 0.000 2.569 147 K HA 0.120 4.450 4.320 0.016 0.000 0.259 147 K C -1.666 174.913 176.600 -0.036 0.000 0.932 147 K CA -0.850 55.384 56.287 -0.089 0.000 0.833 147 K CB 1.157 33.621 32.500 -0.059 0.000 1.340 147 K HN 0.520 nan 8.250 nan 0.000 0.429 148 N N 4.243 122.916 118.700 -0.045 0.000 2.455 148 N HA 0.123 4.873 4.740 0.016 0.000 0.280 148 N C 0.627 176.121 175.510 -0.027 0.000 1.055 148 N CA -0.275 52.775 53.050 0.001 0.000 0.961 148 N CB 1.135 39.649 38.487 0.046 0.000 1.121 148 N HN 0.755 nan 8.380 nan 0.000 0.476 149 I N 4.540 125.057 120.570 -0.089 0.000 2.454 149 I HA -0.160 4.020 4.170 0.016 0.000 0.254 149 I C 0.695 176.695 176.117 -0.194 0.000 1.156 149 I CA 1.431 62.616 61.300 -0.192 0.000 1.433 149 I CB -0.298 37.512 38.000 -0.316 0.000 1.082 149 I HN 0.555 nan 8.210 nan 0.000 0.432 150 Y N 0.199 120.479 120.300 -0.033 0.000 2.529 150 Y HA 0.141 4.701 4.550 0.017 0.000 0.290 150 Y C 1.466 177.350 175.900 -0.027 0.000 1.177 150 Y CA 0.408 58.491 58.100 -0.029 0.000 1.305 150 Y CB -0.252 38.193 38.460 -0.026 0.000 1.047 150 Y HN 0.312 nan 8.280 nan 0.000 0.522 151 Q N -0.028 119.825 119.800 0.088 0.000 2.182 151 Q HA 0.254 4.603 4.340 0.016 0.000 0.270 151 Q C -0.750 175.255 176.000 0.008 0.000 0.861 151 Q CA -0.111 55.717 55.803 0.041 0.000 1.098 151 Q CB 0.988 29.737 28.738 0.019 0.000 1.188 151 Q HN 0.012 nan 8.270 nan 0.000 0.464 152 V N 3.082 122.999 119.914 0.005 0.000 2.304 152 V HA 0.093 4.223 4.120 0.016 0.000 0.269 152 V C 0.144 176.241 176.094 0.004 0.000 1.036 152 V CA -0.854 61.443 62.300 -0.006 0.000 0.840 152 V CB 0.232 32.042 31.823 -0.021 0.000 1.036 152 V HN 0.485 nan 8.190 nan 0.000 0.466 153 N N 3.920 122.623 118.700 0.004 0.000 2.294 153 N HA 0.101 4.851 4.740 0.016 0.000 0.248 153 N C 0.942 176.455 175.510 0.005 0.000 1.300 153 N CA -0.458 52.595 53.050 0.005 0.000 0.925 153 N CB 0.585 39.074 38.487 0.003 0.000 1.188 153 N HN 0.340 nan 8.380 nan 0.000 0.512 154 E N -0.559 119.644 120.200 0.004 0.000 2.085 154 E HA -0.187 4.173 4.350 0.016 0.000 0.194 154 E C 1.594 178.196 176.600 0.003 0.000 0.994 154 E CA 1.310 57.712 56.400 0.004 0.000 0.801 154 E CB -0.426 29.275 29.700 0.002 0.000 0.743 154 E HN 0.670 nan 8.360 nan 0.000 0.453 155 E N 0.932 121.133 120.200 0.001 0.000 2.017 155 E HA -0.185 4.175 4.350 0.016 0.000 0.193 155 E C 2.032 178.634 176.600 0.003 0.000 0.997 155 E CA 1.424 57.824 56.400 0.000 0.000 0.804 155 E CB -0.536 29.163 29.700 -0.001 0.000 0.757 155 E HN 0.627 nan 8.360 nan 0.000 0.448 156 E N 0.979 121.182 120.200 0.006 0.000 2.110 156 E HA -0.256 4.104 4.350 0.016 0.000 0.193 156 E C 2.301 178.915 176.600 0.023 0.000 0.988 156 E CA 1.439 57.847 56.400 0.013 0.000 0.804 156 E CB -0.375 29.331 29.700 0.011 0.000 0.745 156 E HN 0.276 nan 8.360 nan 0.000 0.458 157 K N 1.863 122.275 120.400 0.019 0.000 2.044 157 K HA -0.228 4.102 4.320 0.016 0.000 0.210 157 K C 2.365 178.981 176.600 0.027 0.000 1.049 157 K CA 1.898 58.202 56.287 0.027 0.000 0.927 157 K CB -0.083 32.428 32.500 0.017 0.000 0.713 157 K HN 0.034 nan 8.250 nan 0.000 0.443 158 K N 0.841 121.247 120.400 0.009 0.000 2.057 158 K HA -0.215 4.115 4.320 0.016 0.000 0.207 158 K C 2.093 178.686 176.600 -0.013 0.000 1.049 158 K CA 1.819 58.103 56.287 -0.004 0.000 0.931 158 K CB -0.093 32.401 32.500 -0.009 0.000 0.714 158 K HN 0.258 nan 8.250 nan 0.000 0.440 159 E N 0.644 120.840 120.200 -0.006 0.000 2.110 159 E HA -0.183 4.176 4.350 0.016 0.000 0.193 159 E C 2.065 178.657 176.600 -0.014 0.000 0.988 159 E CA 0.808 57.199 56.400 -0.015 0.000 0.804 159 E CB -0.008 29.691 29.700 -0.002 0.000 0.745 159 E HN 0.364 nan 8.360 nan 0.000 0.458 160 L N 0.033 121.281 121.223 0.040 0.000 2.201 160 L HA -0.046 4.304 4.340 0.016 0.000 0.212 160 L C 1.522 178.384 176.870 -0.014 0.000 1.105 160 L CA 0.715 55.630 54.840 0.124 0.000 0.775 160 L CB -0.611 41.613 42.059 0.274 0.000 0.913 160 L HN 0.405 nan 8.230 nan 0.000 0.440 161 G N -0.145 108.618 108.800 -0.062 0.000 2.562 161 G HA2 -0.291 3.679 3.960 0.016 0.000 0.250 161 G HA3 -0.291 3.679 3.960 0.016 0.000 0.250 161 G C -0.514 174.276 174.900 -0.184 0.000 1.269 161 G CA -0.259 44.737 45.100 -0.172 0.000 0.919 161 G HN 0.102 nan 8.290 nan 0.000 0.574 162 L N -0.713 120.312 121.223 -0.330 0.000 2.333 162 L HA 0.807 5.157 4.340 0.016 0.000 0.269 162 L C -0.638 175.961 176.870 -0.453 0.000 1.010 162 L CA -0.778 53.937 54.840 -0.208 0.000 0.818 162 L CB 1.888 43.883 42.059 -0.106 0.000 1.306 162 L HN 0.433 nan 8.230 nan 0.000 0.430 163 F N -0.075 119.883 119.950 0.013 0.000 2.529 163 F HA 0.292 4.828 4.527 0.015 0.000 0.320 163 F C 0.997 176.812 175.800 0.026 0.000 1.118 163 F CA -0.644 57.374 58.000 0.031 0.000 0.915 163 F CB 1.757 40.780 39.000 0.037 0.000 1.161 163 F HN 0.490 nan 8.300 nan 0.000 0.445 164 D N 2.004 122.512 120.400 0.180 0.000 2.224 164 D HA 0.077 4.727 4.640 0.016 0.000 0.205 164 D C 0.411 176.789 176.300 0.130 0.000 0.965 164 D CA 0.783 54.854 54.000 0.119 0.000 0.852 164 D CB 0.418 41.268 40.800 0.083 0.000 0.947 164 D HN 0.374 nan 8.370 nan 0.000 0.494 165 A N 0.827 123.752 122.820 0.175 0.000 2.408 165 A HA 0.597 4.927 4.320 0.016 0.000 0.295 165 A C -0.879 176.770 177.584 0.107 0.000 1.040 165 A CA -0.577 51.536 52.037 0.126 0.000 0.707 165 A CB 1.297 20.362 19.000 0.108 0.000 1.235 165 A HN 0.015 nan 8.150 nan 0.000 0.418 166 I N 3.725 124.332 120.570 0.062 0.000 2.410 166 I HA 0.321 4.501 4.170 0.016 0.000 0.286 166 I C -0.488 175.646 176.117 0.028 0.000 1.009 166 I CA -0.422 60.874 61.300 -0.006 0.000 1.111 166 I CB 1.664 39.634 38.000 -0.051 0.000 1.262 166 I HN 0.794 nan 8.210 nan 0.000 0.443 167 H N 6.704 125.737 119.070 -0.061 0.000 2.466 167 H HA 0.601 5.166 4.556 0.015 0.000 0.338 167 H C -1.752 173.541 175.328 -0.059 0.000 1.091 167 H CA -0.546 55.481 56.048 -0.035 0.000 1.207 167 H CB 2.146 31.911 29.762 0.006 0.000 1.466 167 H HN 0.323 nan 8.280 nan 0.000 0.493 168 V N 4.444 123.947 119.914 -0.685 0.000 2.407 168 V HA 0.275 4.405 4.120 0.016 0.000 0.291 168 V C 1.018 176.724 176.094 -0.646 0.000 1.018 168 V CA -0.286 61.720 62.300 -0.490 0.000 0.842 168 V CB 1.522 33.150 31.823 -0.326 0.000 0.996 168 V HN 0.979 nan 8.190 nan 0.000 0.426 169 G N 2.852 111.485 108.800 -0.278 0.000 3.448 169 G HA2 0.596 4.566 3.960 0.016 0.000 0.261 169 G HA3 0.596 4.566 3.960 0.016 0.000 0.261 169 G C 0.227 175.252 174.900 0.208 0.000 1.173 169 G CA 0.637 45.787 45.100 0.083 0.000 0.835 169 G HN 1.016 nan 8.290 nan 0.000 0.534 170 A N -0.519 122.282 122.820 -0.031 0.000 2.549 170 A HA 0.748 5.077 4.320 0.016 0.000 0.297 170 A C -0.382 177.153 177.584 -0.083 0.000 1.061 170 A CA -0.474 51.597 52.037 0.056 0.000 0.690 170 A CB 1.381 20.429 19.000 0.080 0.000 1.287 170 A HN 0.309 nan 8.150 nan 0.000 0.402 171 S N 0.406 116.110 115.700 0.007 0.000 2.545 171 S HA 0.625 5.105 4.470 0.016 0.000 0.275 171 S C 0.188 174.795 174.600 0.012 0.000 1.299 171 S CA 0.235 58.421 58.200 -0.024 0.000 1.048 171 S CB 0.488 63.728 63.200 0.067 0.000 0.938 171 S HN 1.890 nan 8.310 nan 0.000 0.496 172 A N 3.303 126.118 122.820 -0.008 0.000 2.317 172 A HA 0.557 4.887 4.320 0.016 0.000 0.327 172 A C 1.175 178.770 177.584 0.019 0.000 1.178 172 A CA -0.191 51.867 52.037 0.035 0.000 0.817 172 A CB 0.885 19.898 19.000 0.021 0.000 1.189 172 A HN 1.208 nan 8.150 nan 0.000 0.489 173 S N 0.980 116.695 115.700 0.025 0.000 2.400 173 S HA -0.087 4.393 4.470 0.016 0.000 0.232 173 S C 0.578 175.166 174.600 -0.020 0.000 1.025 173 S CA 1.490 59.686 58.200 -0.007 0.000 0.993 173 S CB -0.388 62.796 63.200 -0.025 0.000 0.808 173 S HN 1.005 nan 8.310 nan 0.000 0.478 174 E N -0.317 119.878 120.200 -0.008 0.000 2.423 174 E HA 0.260 4.619 4.350 0.016 0.000 0.280 174 E C -1.211 175.370 176.600 -0.031 0.000 1.030 174 E CA -0.991 55.387 56.400 -0.038 0.000 0.812 174 E CB 0.565 30.242 29.700 -0.039 0.000 1.313 174 E HN 0.177 nan 8.360 nan 0.000 0.456 175 L N 2.343 123.514 121.223 -0.086 0.000 2.638 175 L HA 0.163 4.513 4.340 0.016 0.000 0.273 175 L C -2.056 174.786 176.870 -0.047 0.000 1.147 175 L CA -1.045 53.735 54.840 -0.099 0.000 0.941 175 L CB -0.047 41.922 42.059 -0.151 0.000 1.251 175 L HN 0.302 nan 8.230 nan 0.000 0.479 176 P HA 0.089 nan 4.420 nan 0.000 0.276 176 P C 0.182 177.459 177.300 -0.039 0.000 1.235 176 P CA -0.200 62.897 63.100 -0.005 0.000 0.772 176 P CB 0.949 32.577 31.700 -0.120 0.000 0.871 177 E N 3.253 123.448 120.200 -0.009 0.000 2.150 177 E HA -0.152 4.208 4.350 0.016 0.000 0.193 177 E C 1.507 178.093 176.600 -0.023 0.000 0.985 177 E CA 0.849 57.239 56.400 -0.017 0.000 0.814 177 E CB -0.749 28.949 29.700 -0.004 0.000 0.752 177 E HN 0.533 nan 8.360 nan 0.000 0.466 178 I N -0.107 120.446 120.570 -0.028 0.000 2.145 178 I HA -0.340 3.840 4.170 0.016 0.000 0.244 178 I C 1.887 177.976 176.117 -0.047 0.000 1.075 178 I CA 1.358 62.635 61.300 -0.038 0.000 1.332 178 I CB -0.027 37.938 38.000 -0.059 0.000 1.033 178 I HN 0.165 nan 8.210 nan 0.000 0.410 179 L N -0.244 120.930 121.223 -0.082 0.000 2.083 179 L HA -0.198 4.151 4.340 0.016 0.000 0.209 179 L C 2.524 179.371 176.870 -0.038 0.000 1.083 179 L CA 0.887 55.679 54.840 -0.080 0.000 0.752 179 L CB -0.707 41.279 42.059 -0.122 0.000 0.899 179 L HN 0.160 nan 8.230 nan 0.000 0.433 180 V N -0.180 119.713 119.914 -0.036 0.000 2.407 180 V HA -0.274 3.856 4.120 0.016 0.000 0.248 180 V C 1.927 178.021 176.094 0.000 0.000 1.055 180 V CA 1.849 64.138 62.300 -0.018 0.000 1.049 180 V CB -0.475 31.333 31.823 -0.025 0.000 0.662 180 V HN 0.439 nan 8.190 nan 0.000 0.455 181 D N -0.329 120.072 120.400 0.002 0.000 2.277 181 D HA 0.004 4.654 4.640 0.016 0.000 0.208 181 D C 1.939 178.262 176.300 0.039 0.000 0.962 181 D CA 0.724 54.732 54.000 0.014 0.000 0.865 181 D CB 0.014 40.820 40.800 0.009 0.000 0.939 181 D HN 0.341 nan 8.370 nan 0.000 0.510 182 L N 0.154 121.413 121.223 0.059 0.000 2.492 182 L HA 0.044 4.394 4.340 0.016 0.000 0.223 182 L C 0.554 177.533 176.870 0.182 0.000 1.132 182 L CA -0.175 54.752 54.840 0.145 0.000 0.850 182 L CB 0.103 42.249 42.059 0.144 0.000 0.966 182 L HN 0.015 nan 8.230 nan 0.000 0.454 183 L N 0.939 122.221 121.223 0.100 0.000 2.319 183 L HA 0.396 4.746 4.340 0.016 0.000 0.280 183 L C 0.529 177.437 176.870 0.063 0.000 1.099 183 L CA -0.046 54.850 54.840 0.092 0.000 0.828 183 L CB 0.899 42.988 42.059 0.049 0.000 1.150 183 L HN -0.062 nan 8.230 nan 0.000 0.442 184 A N 3.715 126.574 122.820 0.064 0.000 2.332 184 A HA 0.389 4.719 4.320 0.016 0.000 0.258 184 A C -0.069 177.529 177.584 0.022 0.000 1.087 184 A CA -0.519 51.534 52.037 0.026 0.000 0.802 184 A CB 0.100 19.105 19.000 0.009 0.000 1.042 184 A HN 0.750 nan 8.150 nan 0.000 0.489 185 E N 0.568 120.773 120.200 0.010 0.000 2.529 185 E HA 0.016 4.376 4.350 0.016 0.000 0.259 185 E C 0.423 177.032 176.600 0.015 0.000 0.966 185 E CA 1.486 57.892 56.400 0.010 0.000 0.937 185 E CB -0.594 29.107 29.700 0.003 0.000 0.923 185 E HN 0.690 nan 8.360 nan 0.000 0.468 186 N N 1.066 119.777 118.700 0.018 0.000 2.936 186 N HA -0.200 4.550 4.740 0.016 0.000 0.236 186 N C 0.207 175.736 175.510 0.031 0.000 0.930 186 N CA 0.473 53.537 53.050 0.022 0.000 0.966 186 N CB -1.256 37.243 38.487 0.019 0.000 1.090 186 N HN 0.579 nan 8.380 nan 0.000 0.592 187 G N 0.562 109.384 108.800 0.037 0.000 2.527 187 G HA2 0.414 4.384 3.960 0.016 0.000 0.248 187 G HA3 0.414 4.384 3.960 0.016 0.000 0.248 187 G C -0.243 174.686 174.900 0.048 0.000 1.231 187 G CA -0.027 45.105 45.100 0.053 0.000 0.838 187 G HN 0.089 nan 8.290 nan 0.000 0.570 188 K N 0.221 120.654 120.400 0.055 0.000 2.221 188 K HA 0.508 4.838 4.320 0.016 0.000 0.258 188 K C -0.825 175.803 176.600 0.047 0.000 0.944 188 K CA -0.549 55.766 56.287 0.047 0.000 0.823 188 K CB 2.269 34.798 32.500 0.048 0.000 1.113 188 K HN 0.287 nan 8.250 nan 0.000 0.431 189 L N 4.812 126.053 121.223 0.029 0.000 2.356 189 L HA 0.486 4.835 4.340 0.016 0.000 0.277 189 L C -1.309 175.560 176.870 -0.001 0.000 0.996 189 L CA -0.907 53.936 54.840 0.006 0.000 0.822 189 L CB 0.985 43.035 42.059 -0.015 0.000 1.256 189 L HN 0.560 nan 8.230 nan 0.000 0.413 190 I N 6.580 127.142 120.570 -0.014 0.000 2.362 190 I HA 0.465 4.645 4.170 0.016 0.000 0.289 190 I C -0.339 175.686 176.117 -0.152 0.000 0.994 190 I CA -0.353 60.925 61.300 -0.036 0.000 1.158 190 I CB 1.561 39.593 38.000 0.053 0.000 1.315 190 I HN 0.543 nan 8.210 nan 0.000 0.451 191 I N 8.707 129.186 120.570 -0.151 0.000 2.680 191 I HA 0.452 4.632 4.170 0.016 0.000 0.291 191 I C -2.889 173.105 176.117 -0.205 0.000 1.244 191 I CA -1.845 59.316 61.300 -0.231 0.000 1.042 191 I CB 3.505 41.403 38.000 -0.170 0.000 1.277 191 I HN 0.204 nan 8.210 nan 0.000 0.423 192 P HA 0.465 nan 4.420 nan 0.000 0.286 192 P C -1.180 176.066 177.300 -0.090 0.000 1.269 192 P CA -0.029 62.931 63.100 -0.233 0.000 0.787 192 P CB 0.754 32.184 31.700 -0.451 0.000 0.920 193 I N 2.083 122.673 120.570 0.034 0.000 2.436 193 I HA 0.220 4.399 4.170 0.016 0.000 0.289 193 I C 0.413 176.562 176.117 0.053 0.000 1.010 193 I CA -0.845 60.462 61.300 0.011 0.000 1.098 193 I CB 1.693 39.643 38.000 -0.083 0.000 1.266 193 I HN 0.193 nan 8.210 nan 0.000 0.434 194 E N 5.645 125.860 120.200 0.024 0.000 2.491 194 E HA -0.021 4.339 4.350 0.016 0.000 0.250 194 E C -0.339 176.268 176.600 0.012 0.000 1.061 194 E CA 0.400 56.813 56.400 0.022 0.000 0.942 194 E CB 0.366 30.064 29.700 -0.003 0.000 0.957 194 E HN 0.411 nan 8.360 nan 0.000 0.480 195 E N 3.452 123.674 120.200 0.038 0.000 2.207 195 E HA 0.230 4.590 4.350 0.016 0.000 0.250 195 E C 0.411 177.010 176.600 -0.002 0.000 0.890 195 E CA 0.664 57.086 56.400 0.036 0.000 0.749 195 E CB 0.269 30.037 29.700 0.114 0.000 1.193 195 E HN 0.639 nan 8.360 nan 0.000 0.423 196 D N 2.639 122.986 120.400 -0.089 0.000 4.334 196 D HA -0.343 4.307 4.640 0.016 0.000 0.183 196 D C 0.382 176.432 176.300 -0.417 0.000 0.667 196 D CA 2.189 56.035 54.000 -0.256 0.000 1.106 196 D CB -1.392 39.357 40.800 -0.085 0.000 0.544 196 D HN 0.614 nan 8.370 nan 0.000 0.458 197 Y N 2.049 122.373 120.300 0.041 0.000 2.584 197 Y HA 0.515 5.074 4.550 0.016 0.000 0.254 197 Y C 1.512 177.442 175.900 0.050 0.000 1.177 197 Y CA 0.898 59.022 58.100 0.040 0.000 1.216 197 Y CB 0.966 39.446 38.460 0.033 0.000 1.172 197 Y HN 0.952 nan 8.280 nan 0.000 0.529 198 T N -2.998 111.639 114.554 0.138 0.000 2.887 198 T HA 0.540 4.900 4.350 0.016 0.000 0.292 198 T C -0.712 174.051 174.700 0.105 0.000 1.087 198 T CA -1.040 61.136 62.100 0.128 0.000 1.009 198 T CB 2.046 70.992 68.868 0.130 0.000 1.203 198 T HN 0.006 nan 8.240 nan 0.000 0.518 199 Q N 0.802 120.677 119.800 0.125 0.000 2.278 199 Q HA 0.633 4.983 4.340 0.016 0.000 0.257 199 Q C -1.044 175.037 176.000 0.134 0.000 0.928 199 Q CA -0.897 54.983 55.803 0.128 0.000 0.932 199 Q CB 2.003 30.838 28.738 0.161 0.000 1.221 199 Q HN 0.532 nan 8.270 nan 0.000 0.434 200 V N 3.701 123.686 119.914 0.119 0.000 2.384 200 V HA 0.227 4.357 4.120 0.016 0.000 0.287 200 V C -0.504 175.602 176.094 0.020 0.000 1.020 200 V CA -0.833 61.507 62.300 0.066 0.000 0.850 200 V CB 1.342 33.205 31.823 0.066 0.000 0.987 200 V HN 0.625 nan 8.190 nan 0.000 0.436 201 L N 6.214 127.364 121.223 -0.120 0.000 2.361 201 L HA 0.363 4.713 4.340 0.016 0.000 0.278 201 L C -0.879 175.803 176.870 -0.315 0.000 1.113 201 L CA 0.595 55.313 54.840 -0.204 0.000 0.849 201 L CB -0.082 41.802 42.059 -0.293 0.000 1.155 201 L HN 0.536 nan 8.230 nan 0.000 0.452 202 Y N 3.349 123.540 120.300 -0.182 0.000 2.377 202 Y HA 0.382 4.943 4.550 0.019 0.000 0.339 202 Y C 0.063 175.890 175.900 -0.123 0.000 1.011 202 Y CA -0.522 57.495 58.100 -0.138 0.000 1.093 202 Y CB 1.538 39.936 38.460 -0.104 0.000 1.201 202 Y HN 0.545 nan 8.280 nan 0.000 0.455 203 E N 4.555 124.774 120.200 0.031 0.000 2.092 203 E HA 0.451 4.810 4.350 0.016 0.000 0.271 203 E C -1.458 175.184 176.600 0.069 0.000 0.919 203 E CA -0.363 56.055 56.400 0.030 0.000 0.760 203 E CB 0.549 30.245 29.700 -0.008 0.000 1.106 203 E HN 0.593 nan 8.360 nan 0.000 0.408 204 I N 3.792 124.395 120.570 0.054 0.000 2.377 204 I HA 0.290 4.470 4.170 0.016 0.000 0.293 204 I C -0.149 175.985 176.117 0.029 0.000 0.987 204 I CA -0.396 60.929 61.300 0.041 0.000 1.185 204 I CB 2.051 40.058 38.000 0.013 0.000 1.341 204 I HN 0.422 nan 8.210 nan 0.000 0.455 205 T N 4.759 119.329 114.554 0.028 0.000 2.908 205 T HA 0.413 4.773 4.350 0.016 0.000 0.290 205 T C -0.608 174.104 174.700 0.020 0.000 1.034 205 T CA -0.933 61.183 62.100 0.026 0.000 1.010 205 T CB 2.071 70.955 68.868 0.027 0.000 1.068 205 T HN 0.412 nan 8.240 nan 0.000 0.481 206 K N 1.153 121.565 120.400 0.020 0.000 2.274 206 K HA 0.447 4.777 4.320 0.016 0.000 0.262 206 K C 0.259 176.868 176.600 0.014 0.000 0.961 206 K CA -0.635 55.661 56.287 0.015 0.000 0.833 206 K CB 0.580 33.089 32.500 0.016 0.000 1.102 206 K HN 0.435 nan 8.250 nan 0.000 0.436 207 K N 2.241 122.648 120.400 0.012 0.000 2.491 207 K HA 0.121 4.451 4.320 0.016 0.000 0.211 207 K C 0.294 176.899 176.600 0.007 0.000 1.210 207 K CA 0.177 56.470 56.287 0.010 0.000 1.003 207 K CB 0.687 33.194 32.500 0.012 0.000 1.009 207 K HN 0.516 nan 8.250 nan 0.000 0.577 208 N N -0.554 118.150 118.700 0.006 0.000 3.233 208 N HA 0.097 4.847 4.740 0.016 0.000 0.244 208 N C 0.107 175.619 175.510 0.003 0.000 1.007 208 N CA 0.263 53.315 53.050 0.004 0.000 1.103 208 N CB 1.422 39.911 38.487 0.003 0.000 1.573 208 N HN 0.081 nan 8.380 nan 0.000 0.694 212 I N 3.631 124.211 120.570 0.017 0.000 2.339 212 I HA 0.584 4.763 4.170 0.016 0.000 0.290 212 I C -0.767 175.375 176.117 0.043 0.000 0.994 212 I CA -0.283 61.032 61.300 0.026 0.000 1.191 212 I CB 1.427 39.442 38.000 0.025 0.000 1.343 212 I HN 0.635 nan 8.210 nan 0.000 0.458 213 K N 4.681 125.116 120.400 0.060 0.000 2.211 213 K HA 0.296 4.625 4.320 0.016 0.000 0.275 213 K C -1.186 175.514 176.600 0.166 0.000 1.024 213 K CA -0.497 55.864 56.287 0.123 0.000 0.887 213 K CB 0.871 33.426 32.500 0.091 0.000 1.084 213 K HN 0.668 nan 8.250 nan 0.000 0.463 214 D N 3.313 123.824 120.400 0.185 0.000 2.469 214 D HA 0.112 4.762 4.640 0.016 0.000 0.251 214 D C -1.030 175.177 176.300 -0.155 0.000 1.173 214 D CA -0.536 53.487 54.000 0.038 0.000 0.882 214 D CB 0.770 41.575 40.800 0.007 0.000 1.129 214 D HN 0.344 nan 8.370 nan 0.000 0.549 215 R N 4.705 125.026 120.500 -0.299 0.000 2.288 215 R HA 0.228 4.578 4.340 0.016 0.000 0.330 215 R C 0.809 176.847 176.300 -0.436 0.000 1.069 215 R CA -0.161 55.512 56.100 -0.711 0.000 0.941 215 R CB 0.562 30.601 30.300 -0.434 0.000 0.998 215 R HN 0.513 nan 8.270 nan 0.000 0.452 216 L N 4.870 125.775 121.223 -0.530 0.000 2.228 216 L HA 0.304 4.654 4.340 0.016 0.000 0.196 216 L C 0.086 176.776 176.870 -0.299 0.000 1.162 216 L CA 0.625 55.190 54.840 -0.457 0.000 0.801 216 L CB -0.120 41.496 42.059 -0.738 0.000 0.983 216 L HN 0.523 nan 8.230 nan 0.000 0.471 217 F N -3.349 116.549 119.950 -0.087 0.000 2.817 217 F HA 0.437 4.969 4.527 0.008 0.000 0.317 217 F C -1.330 174.467 175.800 -0.006 0.000 1.168 217 F CA -1.748 56.227 58.000 -0.041 0.000 0.911 217 F CB 0.047 39.040 39.000 -0.012 0.000 1.337 217 F HN -0.176 nan 8.300 nan 0.000 0.464 218 D N 1.735 122.339 120.400 0.339 0.000 2.382 218 D HA 0.487 5.136 4.640 0.016 0.000 0.245 218 D C 0.052 176.556 176.300 0.341 0.000 1.120 218 D CA 0.318 54.467 54.000 0.248 0.000 0.890 218 D CB 1.746 42.644 40.800 0.164 0.000 1.201 218 D HN 0.696 nan 8.370 nan 0.000 0.433 219 V N -1.545 118.548 119.914 0.298 0.000 3.182 219 V HA 0.643 4.772 4.120 0.016 0.000 0.308 219 V C -0.850 175.421 176.094 0.296 0.000 1.240 219 V CA -0.928 61.589 62.300 0.360 0.000 1.063 219 V CB 2.015 34.184 31.823 0.577 0.000 1.076 219 V HN 0.620 nan 8.190 nan 0.000 0.446 220 C N 1.581 121.019 119.300 0.230 0.000 2.356 220 C HA 0.834 5.303 4.460 0.016 0.000 0.324 220 C C -0.589 174.417 174.990 0.028 0.000 1.167 220 C CA -0.314 58.792 59.018 0.147 0.000 1.420 220 C CB -0.717 27.060 27.740 0.061 0.000 2.036 220 C HN 0.725 nan 8.230 nan 0.000 0.435 221 F N 1.456 121.449 119.950 0.071 0.000 2.577 221 F HA 0.611 5.146 4.527 0.014 0.000 0.318 221 F C 0.528 176.362 175.800 0.057 0.000 1.065 221 F CA -0.879 57.158 58.000 0.062 0.000 0.929 221 F CB 1.389 40.423 39.000 0.057 0.000 1.237 221 F HN 0.491 nan 8.300 nan 0.000 0.468 222 V N 0.659 120.716 119.914 0.239 0.000 3.139 222 V HA 0.239 4.369 4.120 0.016 0.000 0.307 222 V C 0.276 176.477 176.094 0.178 0.000 1.095 222 V CA -0.459 61.944 62.300 0.172 0.000 1.160 222 V CB 1.160 33.066 31.823 0.139 0.000 1.003 222 V HN 0.755 nan 8.190 nan 0.000 0.489 223 S N 2.889 118.666 115.700 0.128 0.000 2.548 223 S HA 0.373 4.852 4.470 0.016 0.000 0.277 223 S C -0.332 174.329 174.600 0.102 0.000 1.315 223 S CA -0.606 57.657 58.200 0.105 0.000 1.050 223 S CB 0.394 63.642 63.200 0.081 0.000 0.918 223 S HN 0.981 nan 8.310 nan 0.000 0.497 224 L N 6.379 127.661 121.223 0.098 0.000 2.385 224 L HA 0.326 4.676 4.340 0.016 0.000 0.285 224 L C 0.008 176.990 176.870 0.187 0.000 1.125 224 L CA 0.426 55.343 54.840 0.127 0.000 0.890 224 L CB -0.292 41.830 42.059 0.105 0.000 1.251 224 L HN 0.585 nan 8.230 nan 0.000 0.445 225 K N 4.390 124.880 120.400 0.150 0.000 2.339 225 K HA 0.095 4.425 4.320 0.016 0.000 0.286 225 K C 0.767 177.441 176.600 0.123 0.000 1.050 225 K CA -0.121 56.228 56.287 0.103 0.000 0.956 225 K CB 1.065 33.613 32.500 0.081 0.000 0.990 225 K HN 0.496 nan 8.250 nan 0.000 0.475 226 K N 1.564 121.926 120.400 -0.064 0.000 2.366 226 K HA -0.090 4.239 4.320 0.016 0.000 0.198 226 K C 0.259 176.809 176.600 -0.084 0.000 1.044 226 K CA 0.873 56.996 56.287 -0.273 0.000 0.973 226 K CB 0.026 32.205 32.500 -0.535 0.000 0.767 226 K HN 0.635 nan 8.250 nan 0.000 0.475 227 N N 0.000 118.685 118.700 -0.025 0.000 1.763 227 N HA 0.000 4.750 4.740 0.016 0.000 0.220 227 N CA 0.000 53.052 53.050 0.004 0.000 0.885 227 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667