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 1zm7_1_D DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVDLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.708 174.700 0.014 0.000 1.109 12 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 12 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 13 K N 1.584 121.992 120.400 0.013 0.000 2.237 13 K HA 0.385 4.560 4.320 -0.242 0.000 0.270 13 K C -0.120 176.533 176.600 0.089 0.000 1.015 13 K CA -0.858 55.459 56.287 0.050 0.000 0.949 13 K CB 0.815 33.355 32.500 0.068 0.000 0.976 13 K HN 0.632 nan 8.250 nan 0.000 0.472 14 Y N 1.342 121.647 120.300 0.010 0.000 2.702 14 Y HA -0.013 4.392 4.550 -0.242 0.000 0.336 14 Y C 1.016 176.951 175.900 0.058 0.000 1.235 14 Y CA 1.247 59.362 58.100 0.026 0.000 1.492 14 Y CB 0.245 38.721 38.460 0.026 0.000 1.308 14 Y HN 0.890 nan 8.280 nan 0.000 0.589 15 A N 3.076 125.449 122.820 -0.744 0.000 3.413 15 A HA -0.356 3.819 4.320 -0.242 0.000 0.268 15 A C 0.658 178.139 177.584 -0.172 0.000 1.128 15 A CA 1.104 52.853 52.037 -0.480 0.000 1.062 15 A CB -2.563 16.213 19.000 -0.373 0.000 1.121 15 A HN 0.844 nan 8.150 nan 0.000 0.895 16 E N -0.491 119.610 120.200 -0.165 0.000 2.465 16 E HA 0.357 4.562 4.350 -0.242 0.000 0.260 16 E C 1.445 177.901 176.600 -0.239 0.000 0.980 16 E CA 1.553 57.769 56.400 -0.307 0.000 0.927 16 E CB -0.170 29.395 29.700 -0.225 0.000 0.934 16 E HN 1.857 nan 8.360 nan 0.000 0.459 17 G N 3.139 111.775 108.800 -0.273 0.000 2.155 17 G HA2 -0.343 3.472 3.960 -0.242 0.000 0.257 17 G HA3 -0.343 3.472 3.960 -0.242 0.000 0.257 17 G C 0.769 175.621 174.900 -0.081 0.000 0.983 17 G CA 0.940 45.954 45.100 -0.142 0.000 0.676 17 G HN 0.761 nan 8.290 nan 0.000 0.528 18 T N -3.440 111.070 114.554 -0.073 0.000 3.054 18 T HA 0.468 4.672 4.350 -0.242 0.000 0.255 18 T C 0.575 175.274 174.700 -0.002 0.000 1.035 18 T CA 0.388 62.461 62.100 -0.045 0.000 0.941 18 T CB 0.625 69.443 68.868 -0.082 0.000 1.026 18 T HN 0.258 nan 8.240 nan 0.000 0.533 19 Q N 2.637 122.455 119.800 0.030 0.000 2.316 19 Q HA 0.501 4.696 4.340 -0.242 0.000 0.264 19 Q C -2.537 173.509 176.000 0.076 0.000 0.987 19 Q CA -2.207 53.636 55.803 0.067 0.000 0.852 19 Q CB 2.191 31.001 28.738 0.119 0.000 1.287 19 Q HN 0.295 nan 8.270 nan 0.000 0.448 20 P HA 0.183 nan 4.420 nan 0.000 0.279 20 P C -0.239 177.150 177.300 0.149 0.000 1.282 20 P CA -0.630 62.539 63.100 0.116 0.000 0.788 20 P CB 0.551 32.318 31.700 0.111 0.000 1.139 21 F N 0.643 120.618 119.950 0.041 0.000 2.579 21 F HA -0.014 4.368 4.527 -0.242 0.000 0.397 21 F C 0.158 175.984 175.800 0.044 0.000 1.027 21 F CA 1.407 59.432 58.000 0.043 0.000 1.217 21 F CB -0.048 38.971 39.000 0.032 0.000 0.986 21 F HN 0.092 nan 8.300 nan 0.000 0.551 22 T N 6.158 120.556 114.554 -0.260 0.000 2.824 22 T HA 0.548 4.752 4.350 -0.242 0.000 0.282 22 T C -0.891 173.726 174.700 -0.138 0.000 0.993 22 T CA -0.629 61.416 62.100 -0.092 0.000 0.967 22 T CB 1.513 70.365 68.868 -0.027 0.000 0.960 22 T HN 0.312 nan 8.240 nan 0.000 0.441 23 V N 4.801 124.722 119.914 0.012 0.000 2.459 23 V HA 0.532 4.507 4.120 -0.242 0.000 0.295 23 V C -0.406 175.724 176.094 0.060 0.000 1.029 23 V CA -0.877 61.450 62.300 0.044 0.000 0.874 23 V CB 1.494 33.376 31.823 0.099 0.000 0.985 23 V HN 0.702 nan 8.190 nan 0.000 0.438 24 L N 5.335 126.612 121.223 0.089 0.000 2.307 24 L HA 0.591 4.786 4.340 -0.242 0.000 0.284 24 L C -0.774 176.171 176.870 0.126 0.000 1.023 24 L CA -0.682 54.239 54.840 0.134 0.000 0.810 24 L CB 1.688 43.881 42.059 0.224 0.000 1.231 24 L HN 0.368 nan 8.230 nan 0.000 0.423 25 I N 2.913 123.564 120.570 0.135 0.000 2.315 25 I HA 0.413 4.438 4.170 -0.242 0.000 0.291 25 I C 0.187 176.413 176.117 0.182 0.000 1.006 25 I CA -0.248 61.133 61.300 0.135 0.000 1.265 25 I CB 1.101 39.194 38.000 0.156 0.000 1.387 25 I HN 0.611 nan 8.210 nan 0.000 0.475 26 E N 3.544 123.858 120.200 0.191 0.000 2.359 26 E HA 0.871 5.075 4.350 -0.242 0.000 0.266 26 E C -0.179 176.621 176.600 0.333 0.000 0.920 26 E CA -0.721 55.854 56.400 0.293 0.000 0.788 26 E CB 3.080 32.934 29.700 0.257 0.000 1.279 26 E HN 0.803 nan 8.360 nan 0.000 0.438 27 G N 1.129 110.158 108.800 0.382 0.000 2.350 27 G HA2 -0.015 3.799 3.960 -0.242 0.000 0.304 27 G HA3 -0.015 3.799 3.960 -0.242 0.000 0.304 27 G C -0.857 174.024 174.900 -0.031 0.000 1.421 27 G CA -0.972 44.280 45.100 0.252 0.000 0.934 27 G HN 0.323 nan 8.290 nan 0.000 0.632 28 N N -0.678 117.907 118.700 -0.192 0.000 2.297 28 N HA 0.212 4.807 4.740 -0.242 0.000 0.232 28 N C 1.068 176.643 175.510 0.109 0.000 1.311 28 N CA -0.305 52.642 53.050 -0.171 0.000 0.897 28 N CB 0.189 38.649 38.487 -0.045 0.000 1.137 28 N HN 0.491 nan 8.380 nan 0.000 0.449 29 I N 0.733 121.438 120.570 0.225 0.000 2.821 29 I HA -0.042 3.982 4.170 -0.242 0.000 0.294 29 I C 1.584 177.798 176.117 0.162 0.000 1.210 29 I CA 0.784 62.240 61.300 0.260 0.000 1.430 29 I CB -0.301 37.901 38.000 0.336 0.000 1.356 29 I HN 0.767 nan 8.210 nan 0.000 0.563 30 G N 4.030 112.911 108.800 0.134 0.000 2.143 30 G HA2 -0.312 3.503 3.960 -0.242 0.000 0.248 30 G HA3 -0.312 3.503 3.960 -0.242 0.000 0.248 30 G C 0.868 175.813 174.900 0.076 0.000 0.991 30 G CA 0.551 45.704 45.100 0.088 0.000 0.689 30 G HN 0.802 nan 8.290 nan 0.000 0.522 31 S N -0.888 114.863 115.700 0.085 0.000 2.527 31 S HA 0.416 4.741 4.470 -0.242 0.000 0.222 31 S C 1.985 176.623 174.600 0.063 0.000 0.985 31 S CA 1.206 59.443 58.200 0.062 0.000 0.921 31 S CB 0.333 63.567 63.200 0.056 0.000 0.772 31 S HN 2.335 nan 8.310 nan 0.000 0.529 32 G N 1.395 110.245 108.800 0.083 0.000 2.145 32 G HA2 -0.203 3.611 3.960 -0.242 0.000 0.176 32 G HA3 -0.203 3.611 3.960 -0.242 0.000 0.176 32 G C 0.525 175.507 174.900 0.137 0.000 1.013 32 G CA 0.162 45.320 45.100 0.098 0.000 0.689 32 G HN 0.483 nan 8.290 nan 0.000 0.506 33 K N -0.462 120.018 120.400 0.133 0.000 2.057 33 K HA -0.051 4.124 4.320 -0.242 0.000 0.207 33 K C 2.577 179.287 176.600 0.183 0.000 1.049 33 K CA 1.841 58.228 56.287 0.167 0.000 0.931 33 K CB -0.234 32.359 32.500 0.155 0.000 0.714 33 K HN 0.339 nan 8.250 nan 0.000 0.440 34 T N 0.783 115.406 114.554 0.115 0.000 2.737 34 T HA -0.118 4.087 4.350 -0.242 0.000 0.265 34 T C 1.963 176.695 174.700 0.053 0.000 1.038 34 T CA 1.766 63.909 62.100 0.071 0.000 1.144 34 T CB -0.432 68.454 68.868 0.030 0.000 0.866 34 T HN 0.257 nan 8.240 nan 0.000 0.434 35 T N 1.210 115.789 114.554 0.042 0.000 2.624 35 T HA -0.197 4.008 4.350 -0.242 0.000 0.268 35 T C 1.606 176.267 174.700 -0.064 0.000 1.041 35 T CA 1.745 63.828 62.100 -0.029 0.000 1.159 35 T CB -0.664 68.216 68.868 0.020 0.000 0.863 35 T HN 0.439 nan 8.240 nan 0.000 0.434 36 Y N 1.322 121.631 120.300 0.015 0.000 2.097 36 Y HA -0.131 4.274 4.550 -0.243 0.000 0.282 36 Y C 2.163 178.203 175.900 0.233 0.000 1.152 36 Y CA 1.237 59.427 58.100 0.151 0.000 1.136 36 Y CB -0.547 38.030 38.460 0.195 0.000 0.975 36 Y HN 0.116 nan 8.280 nan 0.000 0.498 37 L N 0.256 121.642 121.223 0.272 0.000 2.131 37 L HA -0.252 3.943 4.340 -0.242 0.000 0.210 37 L C 1.946 178.929 176.870 0.188 0.000 1.092 37 L CA 1.177 56.171 54.840 0.255 0.000 0.759 37 L CB -0.541 41.612 42.059 0.157 0.000 0.903 37 L HN 0.256 nan 8.230 nan 0.000 0.435 38 N N -0.608 118.093 118.700 0.003 0.000 2.348 38 N HA -0.196 4.399 4.740 -0.242 0.000 0.185 38 N C 1.530 176.970 175.510 -0.115 0.000 1.019 38 N CA 1.128 54.128 53.050 -0.084 0.000 0.880 38 N CB -0.356 38.027 38.487 -0.174 0.000 0.965 38 N HN 0.518 nan 8.380 nan 0.000 0.437 39 H N -1.891 117.136 119.070 -0.071 0.000 2.545 39 H HA 0.036 4.447 4.556 -0.242 0.000 0.282 39 H C 0.603 175.716 175.328 -0.358 0.000 1.020 39 H CA 0.478 56.373 56.048 -0.255 0.000 1.243 39 H CB -0.018 29.503 29.762 -0.402 0.000 1.377 39 H HN 0.197 nan 8.280 nan 0.000 0.581 40 F N -0.134 119.806 119.950 -0.017 0.000 2.727 40 F HA 0.108 4.490 4.527 -0.242 0.000 0.302 40 F C 1.705 177.460 175.800 -0.074 0.000 1.097 40 F CA -0.017 58.005 58.000 0.036 0.000 1.330 40 F CB 0.306 39.368 39.000 0.104 0.000 1.084 40 F HN 0.093 nan 8.300 nan 0.000 0.578 41 E N 1.366 121.572 120.200 0.010 0.000 2.086 41 E HA -0.274 3.930 4.350 -0.242 0.000 0.200 41 E C 2.153 178.679 176.600 -0.123 0.000 1.012 41 E CA 1.883 58.259 56.400 -0.040 0.000 0.812 41 E CB -0.136 29.527 29.700 -0.062 0.000 0.743 41 E HN 0.462 nan 8.360 nan 0.000 0.453 42 K N 0.097 120.303 120.400 -0.323 0.000 2.280 42 K HA -0.161 4.013 4.320 -0.242 0.000 0.202 42 K C 0.946 177.373 176.600 -0.288 0.000 1.047 42 K CA 1.343 57.408 56.287 -0.370 0.000 0.942 42 K CB -0.208 31.992 32.500 -0.500 0.000 0.739 42 K HN 0.339 nan 8.250 nan 0.000 0.457 43 Y N 0.978 121.313 120.300 0.059 0.000 2.532 43 Y HA 0.234 4.639 4.550 -0.243 0.000 0.283 43 Y C 1.739 177.682 175.900 0.073 0.000 1.181 43 Y CA -0.786 57.357 58.100 0.072 0.000 1.256 43 Y CB 0.291 38.817 38.460 0.109 0.000 1.112 43 Y HN -0.120 nan 8.280 nan 0.000 0.521 44 K N 1.221 121.699 120.400 0.131 0.000 2.189 44 K HA -0.249 3.925 4.320 -0.242 0.000 0.207 44 K C 0.675 177.328 176.600 0.088 0.000 1.046 44 K CA 1.586 57.928 56.287 0.092 0.000 0.928 44 K CB -0.235 32.291 32.500 0.043 0.000 0.720 44 K HN 0.551 nan 8.250 nan 0.000 0.458 45 N N 0.085 118.840 118.700 0.092 0.000 2.463 45 N HA -0.048 4.547 4.740 -0.242 0.000 0.181 45 N C 0.450 176.005 175.510 0.075 0.000 1.078 45 N CA 0.653 53.746 53.050 0.072 0.000 0.902 45 N CB 0.370 38.893 38.487 0.060 0.000 0.970 45 N HN 0.175 nan 8.380 nan 0.000 0.451 46 D N -0.385 120.076 120.400 0.101 0.000 2.474 46 D HA 0.195 4.690 4.640 -0.242 0.000 0.213 46 D C -0.085 176.265 176.300 0.083 0.000 1.120 46 D CA 0.246 54.294 54.000 0.080 0.000 0.836 46 D CB 1.571 42.412 40.800 0.068 0.000 1.019 46 D HN 0.193 nan 8.370 nan 0.000 0.507 47 I N 1.084 121.718 120.570 0.107 0.000 2.466 47 I HA 0.182 4.206 4.170 -0.242 0.000 0.289 47 I C -0.116 176.042 176.117 0.068 0.000 1.026 47 I CA -0.921 60.434 61.300 0.092 0.000 1.078 47 I CB 2.805 40.881 38.000 0.127 0.000 1.249 47 I HN -0.128 nan 8.210 nan 0.000 0.429 48 C N 8.052 127.380 119.300 0.047 0.000 2.619 48 C HA 0.390 4.704 4.460 -0.242 0.000 0.389 48 C C 0.140 175.138 174.990 0.013 0.000 1.314 48 C CA -0.299 58.737 59.018 0.030 0.000 1.678 48 C CB -1.398 26.358 27.740 0.027 0.000 2.398 48 C HN 0.587 nan 8.230 nan 0.000 0.582 49 L N 7.477 128.708 121.223 0.012 0.000 2.280 49 L HA 0.478 4.673 4.340 -0.242 0.000 0.287 49 L C -0.347 176.515 176.870 -0.014 0.000 1.023 49 L CA -0.236 54.602 54.840 -0.003 0.000 0.819 49 L CB 1.047 43.118 42.059 0.021 0.000 1.212 49 L HN 0.538 nan 8.230 nan 0.000 0.420 50 L N 4.153 125.358 121.223 -0.029 0.000 2.337 50 L HA 0.445 4.640 4.340 -0.242 0.000 0.269 50 L C 0.227 177.067 176.870 -0.050 0.000 1.018 50 L CA -0.303 54.510 54.840 -0.045 0.000 0.876 50 L CB 1.379 43.401 42.059 -0.061 0.000 1.236 50 L HN 0.600 nan 8.230 nan 0.000 0.436 51 T N -1.990 112.533 114.554 -0.051 0.000 2.942 51 T HA 0.473 4.677 4.350 -0.242 0.000 0.289 51 T C 0.207 174.852 174.700 -0.092 0.000 1.044 51 T CA -0.650 61.422 62.100 -0.047 0.000 1.023 51 T CB 1.989 70.844 68.868 -0.021 0.000 1.123 51 T HN 0.464 nan 8.240 nan 0.000 0.512 52 E N 1.417 121.560 120.200 -0.097 0.000 2.210 52 E HA -0.119 4.085 4.350 -0.242 0.000 0.201 52 E C -1.579 174.845 176.600 -0.293 0.000 1.339 52 E CA 0.622 56.930 56.400 -0.153 0.000 0.699 52 E CB -0.903 28.733 29.700 -0.106 0.000 1.126 52 E HN 0.599 nan 8.360 nan 0.000 0.355 53 P HA -0.153 nan 4.420 nan 0.000 0.225 53 P C 1.441 177.925 177.300 -1.358 0.000 1.148 53 P CA 0.908 63.581 63.100 -0.712 0.000 0.779 53 P CB 0.166 31.509 31.700 -0.596 0.000 0.780 54 V N 0.810 120.023 119.914 -1.168 0.000 2.568 54 V HA -0.208 3.766 4.120 -0.242 0.000 0.253 54 V C 2.342 178.194 176.094 -0.404 0.000 1.072 54 V CA 1.966 63.751 62.300 -0.858 0.000 1.084 54 V CB -0.881 30.806 31.823 -0.226 0.000 0.676 54 V HN 0.002 nan 8.190 nan 0.000 0.469 55 E N 0.179 120.183 120.200 -0.327 0.000 2.153 55 E HA -0.232 3.972 4.350 -0.242 0.000 0.194 55 E C 2.185 178.719 176.600 -0.110 0.000 0.988 55 E CA 1.347 57.653 56.400 -0.157 0.000 0.811 55 E CB -0.245 29.382 29.700 -0.122 0.000 0.746 55 E HN 0.651 nan 8.360 nan 0.000 0.466 56 K N -0.269 120.012 120.400 -0.197 0.000 2.057 56 K HA -0.126 4.048 4.320 -0.242 0.000 0.207 56 K C 1.975 178.733 176.600 0.263 0.000 1.049 56 K CA 1.234 57.526 56.287 0.007 0.000 0.931 56 K CB -0.127 32.367 32.500 -0.011 0.000 0.714 56 K HN 0.187 nan 8.250 nan 0.000 0.440 57 W N 1.097 122.514 121.300 0.194 0.000 2.519 57 W HA 0.014 4.534 4.660 -0.234 0.000 0.266 57 W C 1.425 178.051 176.519 0.179 0.000 1.253 57 W CA 0.376 57.875 57.345 0.256 0.000 1.274 57 W CB -0.514 29.117 29.460 0.285 0.000 1.114 57 W HN 0.067 nan 8.180 nan 0.000 0.596 58 R N 0.053 120.716 120.500 0.271 0.000 2.297 58 R HA -0.011 4.183 4.340 -0.242 0.000 0.197 58 R C 0.239 176.582 176.300 0.072 0.000 0.943 58 R CA 0.360 56.549 56.100 0.149 0.000 1.038 58 R CB -0.183 30.172 30.300 0.092 0.000 0.957 58 R HN -0.131 nan 8.270 nan 0.000 0.484 59 N N 0.155 118.897 118.700 0.071 0.000 2.732 59 N HA 0.051 4.646 4.740 -0.242 0.000 0.247 59 N C -1.856 173.662 175.510 0.014 0.000 1.305 59 N CA -0.229 52.835 53.050 0.022 0.000 0.762 59 N CB 1.345 39.840 38.487 0.013 0.000 1.361 59 N HN -0.241 nan 8.380 nan 0.000 0.545 60 V N 3.797 123.684 119.914 -0.046 0.000 2.294 60 V HA 0.361 4.336 4.120 -0.242 0.000 0.272 60 V C 0.250 176.298 176.094 -0.076 0.000 1.027 60 V CA -0.874 61.359 62.300 -0.111 0.000 0.823 60 V CB 0.600 32.206 31.823 -0.362 0.000 1.030 60 V HN 0.708 nan 8.190 nan 0.000 0.457 61 N N 4.313 122.994 118.700 -0.032 0.000 2.708 61 N HA -0.264 4.331 4.740 -0.242 0.000 0.251 61 N C 1.215 176.710 175.510 -0.025 0.000 1.017 61 N CA 1.190 54.228 53.050 -0.020 0.000 0.742 61 N CB -0.983 37.493 38.487 -0.019 0.000 0.943 61 N HN 1.405 nan 8.380 nan 0.000 0.539 62 G N -2.767 106.018 108.800 -0.025 0.000 2.195 62 G HA2 -0.310 3.505 3.960 -0.242 0.000 0.246 62 G HA3 -0.310 3.505 3.960 -0.242 0.000 0.246 62 G C -0.016 174.858 174.900 -0.043 0.000 0.984 62 G CA 0.199 45.283 45.100 -0.028 0.000 0.633 62 G HN 0.429 nan 8.290 nan 0.000 0.525 63 V N 1.735 121.613 119.914 -0.061 0.000 2.407 63 V HA 0.463 4.437 4.120 -0.242 0.000 0.278 63 V C -0.012 176.026 176.094 -0.093 0.000 1.037 63 V CA -0.562 61.683 62.300 -0.092 0.000 0.900 63 V CB 1.783 33.541 31.823 -0.107 0.000 0.983 63 V HN 0.285 nan 8.190 nan 0.000 0.459 64 D N 4.557 124.893 120.400 -0.106 0.000 2.483 64 D HA 0.193 4.687 4.640 -0.242 0.000 0.220 64 D C 1.039 177.263 176.300 -0.127 0.000 1.173 64 D CA 0.076 54.031 54.000 -0.074 0.000 0.964 64 D CB 0.785 41.547 40.800 -0.064 0.000 1.046 64 D HN 0.477 nan 8.370 nan 0.000 0.517 65 L N 2.796 123.990 121.223 -0.049 0.000 2.083 65 L HA -0.183 4.011 4.340 -0.242 0.000 0.209 65 L C 2.210 179.064 176.870 -0.026 0.000 1.083 65 L CA 0.458 55.290 54.840 -0.014 0.000 0.752 65 L CB -0.211 41.977 42.059 0.216 0.000 0.899 65 L HN 0.381 nan 8.230 nan 0.000 0.433 66 L N 0.569 121.830 121.223 0.064 0.000 2.012 66 L HA -0.260 3.934 4.340 -0.242 0.000 0.210 66 L C 2.501 179.239 176.870 -0.219 0.000 1.073 66 L CA 2.147 56.877 54.840 -0.183 0.000 0.748 66 L CB -0.474 41.672 42.059 0.144 0.000 0.891 66 L HN 0.273 nan 8.230 nan 0.000 0.431 67 E N -0.466 119.680 120.200 -0.090 0.000 2.058 67 E HA -0.244 3.961 4.350 -0.242 0.000 0.194 67 E C 2.126 178.621 176.600 -0.176 0.000 0.997 67 E CA 1.985 58.342 56.400 -0.072 0.000 0.801 67 E CB -0.522 29.130 29.700 -0.081 0.000 0.746 67 E HN 0.562 nan 8.360 nan 0.000 0.450 68 L N 0.246 121.259 121.223 -0.350 0.000 2.083 68 L HA -0.168 4.027 4.340 -0.242 0.000 0.209 68 L C 2.779 179.445 176.870 -0.340 0.000 1.083 68 L CA 1.298 55.796 54.840 -0.571 0.000 0.752 68 L CB -0.543 40.717 42.059 -1.331 0.000 0.899 68 L HN 0.401 nan 8.230 nan 0.000 0.433 69 M N -0.755 118.660 119.600 -0.309 0.000 2.099 69 M HA -0.247 4.088 4.480 -0.242 0.000 0.262 69 M C 2.339 178.488 176.300 -0.251 0.000 1.067 69 M CA 2.042 57.179 55.300 -0.271 0.000 1.124 69 M CB -0.564 31.613 32.600 -0.705 0.000 1.353 69 M HN 0.175 nan 8.290 nan 0.000 0.410 70 Y N 0.454 120.632 120.300 -0.203 0.000 2.274 70 Y HA -0.211 4.198 4.550 -0.237 0.000 0.290 70 Y C 2.432 178.274 175.900 -0.097 0.000 1.145 70 Y CA 1.274 59.283 58.100 -0.152 0.000 1.203 70 Y CB -0.121 38.248 38.460 -0.152 0.000 0.984 70 Y HN 0.287 nan 8.280 nan 0.000 0.533 71 K N -0.889 119.544 120.400 0.055 0.000 2.167 71 K HA -0.111 4.064 4.320 -0.242 0.000 0.203 71 K C 0.085 176.718 176.600 0.055 0.000 1.052 71 K CA 1.244 57.549 56.287 0.031 0.000 0.956 71 K CB 0.222 32.714 32.500 -0.014 0.000 0.735 71 K HN -0.006 nan 8.250 nan 0.000 0.451 72 D N -0.768 119.686 120.400 0.089 0.000 2.846 72 D HA 0.134 4.628 4.640 -0.242 0.000 0.279 72 D C -2.307 174.104 176.300 0.185 0.000 1.222 72 D CA -1.944 52.152 54.000 0.160 0.000 0.769 72 D CB 0.986 41.943 40.800 0.262 0.000 1.299 72 D HN -0.188 nan 8.370 nan 0.000 0.537 73 P HA -0.118 nan 4.420 nan 0.000 0.218 73 P C 1.169 178.521 177.300 0.085 0.000 1.148 73 P CA 0.931 64.079 63.100 0.080 0.000 0.822 73 P CB 0.445 32.173 31.700 0.047 0.000 0.784 74 K N -0.342 120.100 120.400 0.069 0.000 2.283 74 K HA -0.106 4.069 4.320 -0.242 0.000 0.202 74 K C 2.137 178.738 176.600 0.001 0.000 1.048 74 K CA 0.986 57.296 56.287 0.039 0.000 0.948 74 K CB -0.056 32.463 32.500 0.032 0.000 0.742 74 K HN 0.120 nan 8.250 nan 0.000 0.458 75 K N -0.949 119.447 120.400 -0.007 0.000 2.313 75 K HA -0.019 4.155 4.320 -0.242 0.000 0.197 75 K C 0.954 177.368 176.600 -0.311 0.000 1.061 75 K CA 0.335 56.516 56.287 -0.177 0.000 0.980 75 K CB 0.281 32.661 32.500 -0.198 0.000 0.888 75 K HN 0.098 nan 8.250 nan 0.000 0.502 76 W N 0.002 121.301 121.300 -0.002 0.000 3.058 76 W HA 0.331 4.992 4.660 0.002 0.000 0.306 76 W C 1.781 178.317 176.519 0.027 0.000 1.188 76 W CA 0.144 57.490 57.345 0.001 0.000 1.651 76 W CB 0.547 29.990 29.460 -0.028 0.000 1.051 76 W HN 0.089 nan 8.180 nan 0.000 0.592 77 A N 0.495 123.427 122.820 0.187 0.000 1.908 77 A HA -0.232 3.942 4.320 -0.242 0.000 0.218 77 A C 1.995 179.686 177.584 0.178 0.000 1.181 77 A CA 1.677 53.817 52.037 0.171 0.000 0.627 77 A CB -0.645 18.429 19.000 0.124 0.000 0.818 77 A HN 0.251 nan 8.150 nan 0.000 0.445 78 M N -0.090 119.568 119.600 0.097 0.000 2.064 78 M HA -0.076 4.258 4.480 -0.242 0.000 0.260 78 M C -0.760 175.556 176.300 0.028 0.000 1.073 78 M CA 2.060 57.389 55.300 0.047 0.000 1.124 78 M CB -1.218 31.384 32.600 0.004 0.000 1.326 78 M HN 0.217 nan 8.290 nan 0.000 0.410 79 P HA -0.193 nan 4.420 nan 0.000 0.217 79 P C 1.620 178.990 177.300 0.116 0.000 1.150 79 P CA 1.402 64.529 63.100 0.045 0.000 0.832 79 P CB -0.591 31.137 31.700 0.046 0.000 0.787 80 F N 1.446 121.437 119.950 0.069 0.000 2.102 80 F HA -0.177 4.199 4.527 -0.251 0.000 0.298 80 F C 2.307 178.035 175.800 -0.119 0.000 1.105 80 F CA 1.705 59.706 58.000 0.002 0.000 1.239 80 F CB -0.800 38.189 39.000 -0.019 0.000 0.991 80 F HN -0.212 nan 8.300 nan 0.000 0.474 81 Q N -0.114 119.610 119.800 -0.126 0.000 2.167 81 Q HA -0.168 4.027 4.340 -0.242 0.000 0.202 81 Q C 2.559 178.367 176.000 -0.320 0.000 0.970 81 Q CA 1.434 57.076 55.803 -0.269 0.000 0.855 81 Q CB -0.944 27.782 28.738 -0.019 0.000 0.911 81 Q HN 0.486 nan 8.270 nan 0.000 0.438 82 S N -0.253 115.303 115.700 -0.241 0.000 2.368 82 S HA -0.181 4.143 4.470 -0.242 0.000 0.225 82 S C 1.854 176.268 174.600 -0.310 0.000 1.030 82 S CA 0.914 58.931 58.200 -0.305 0.000 0.999 82 S CB -0.236 62.812 63.200 -0.253 0.000 0.844 82 S HN 0.455 nan 8.310 nan 0.000 0.459 83 Y N 1.907 121.974 120.300 -0.389 0.000 2.200 83 Y HA -0.025 4.380 4.550 -0.242 0.000 0.290 83 Y C 2.241 177.855 175.900 -0.477 0.000 1.137 83 Y CA 1.319 59.202 58.100 -0.361 0.000 1.163 83 Y CB -0.636 37.661 38.460 -0.271 0.000 0.988 83 Y HN 0.111 nan 8.280 nan 0.000 0.518 84 V N -0.464 118.943 119.914 -0.844 0.000 2.282 84 V HA -0.388 3.587 4.120 -0.242 0.000 0.249 84 V C 2.287 178.071 176.094 -0.517 0.000 1.057 84 V CA 2.534 64.218 62.300 -1.027 0.000 1.032 84 V CB -1.201 29.821 31.823 -1.336 0.000 0.645 84 V HN 0.456 nan 8.190 nan 0.000 0.447 85 T N 0.348 114.653 114.554 -0.415 0.000 2.684 85 T HA -0.222 3.983 4.350 -0.242 0.000 0.267 85 T C 1.877 176.417 174.700 -0.266 0.000 1.036 85 T CA 2.007 63.950 62.100 -0.261 0.000 1.148 85 T CB -0.388 68.298 68.868 -0.303 0.000 0.863 85 T HN 0.332 nan 8.240 nan 0.000 0.436 86 L N 1.679 122.686 121.223 -0.361 0.000 2.012 86 L HA -0.128 4.067 4.340 -0.242 0.000 0.210 86 L C 2.738 179.438 176.870 -0.283 0.000 1.073 86 L CA 2.477 57.122 54.840 -0.325 0.000 0.748 86 L CB -1.350 40.495 42.059 -0.358 0.000 0.891 86 L HN 0.454 nan 8.230 nan 0.000 0.431 87 T N -3.641 110.687 114.554 -0.376 0.000 2.788 87 T HA -0.193 4.011 4.350 -0.242 0.000 0.268 87 T C 1.902 176.537 174.700 -0.109 0.000 1.044 87 T CA 1.460 63.424 62.100 -0.227 0.000 1.139 87 T CB -0.425 68.371 68.868 -0.120 0.000 0.867 87 T HN 0.228 nan 8.240 nan 0.000 0.454 88 M N 0.566 120.114 119.600 -0.088 0.000 2.086 88 M HA 0.114 4.449 4.480 -0.242 0.000 0.261 88 M C 2.326 178.598 176.300 -0.047 0.000 1.067 88 M CA 0.969 56.213 55.300 -0.093 0.000 1.116 88 M CB -1.491 31.084 32.600 -0.042 0.000 1.348 88 M HN 0.260 nan 8.290 nan 0.000 0.407 89 L N 0.742 121.974 121.223 0.015 0.000 2.043 89 L HA -0.224 3.970 4.340 -0.242 0.000 0.212 89 L C 2.476 179.381 176.870 0.058 0.000 1.075 89 L CA 1.932 56.812 54.840 0.068 0.000 0.752 89 L CB -1.102 40.958 42.059 0.002 0.000 0.891 89 L HN 0.426 nan 8.230 nan 0.000 0.432 90 Q N -1.882 117.914 119.800 -0.007 0.000 2.124 90 Q HA -0.167 4.027 4.340 -0.242 0.000 0.202 90 Q C 2.288 178.288 176.000 -0.000 0.000 0.977 90 Q CA 1.751 57.558 55.803 0.007 0.000 0.850 90 Q CB -0.154 28.565 28.738 -0.031 0.000 0.901 90 Q HN 0.440 nan 8.270 nan 0.000 0.429 91 S N -0.329 115.335 115.700 -0.060 0.000 2.357 91 S HA -0.120 4.205 4.470 -0.242 0.000 0.221 91 S C 1.687 176.238 174.600 -0.083 0.000 1.031 91 S CA 0.678 58.817 58.200 -0.101 0.000 0.982 91 S CB -0.234 62.856 63.200 -0.182 0.000 0.853 91 S HN 0.429 nan 8.310 nan 0.000 0.458 92 H N 1.322 120.379 119.070 -0.022 0.000 2.390 92 H HA -0.074 4.336 4.556 -0.243 0.000 0.298 92 H C 2.407 177.728 175.328 -0.011 0.000 1.106 92 H CA 1.899 57.929 56.048 -0.029 0.000 1.297 92 H CB -0.667 29.055 29.762 -0.068 0.000 1.375 92 H HN 0.559 nan 8.280 nan 0.000 0.509 93 T N -2.012 112.624 114.554 0.136 0.000 3.086 93 T HA 0.470 4.674 4.350 -0.242 0.000 0.250 93 T C 0.935 175.669 174.700 0.055 0.000 1.074 93 T CA 0.173 62.326 62.100 0.090 0.000 0.988 93 T CB -0.049 68.926 68.868 0.179 0.000 0.988 93 T HN 0.352 nan 8.240 nan 0.000 0.530 94 A N 3.203 126.053 122.820 0.050 0.000 2.540 94 A HA 0.497 4.672 4.320 -0.242 0.000 0.239 94 A C -2.338 175.259 177.584 0.022 0.000 1.061 94 A CA -1.064 50.994 52.037 0.036 0.000 0.758 94 A CB -0.254 18.756 19.000 0.018 0.000 0.991 94 A HN 0.320 nan 8.150 nan 0.000 0.502 95 P HA 0.432 nan 4.420 nan 0.000 0.275 95 P C -0.229 177.080 177.300 0.016 0.000 1.228 95 P CA 0.045 63.151 63.100 0.010 0.000 0.786 95 P CB 1.239 32.946 31.700 0.012 0.000 0.927 96 T N 1.232 115.796 114.554 0.016 0.000 2.942 96 T HA 0.258 4.462 4.350 -0.242 0.000 0.327 96 T C 0.442 175.156 174.700 0.022 0.000 1.360 96 T CA -0.577 61.535 62.100 0.021 0.000 1.055 96 T CB 0.597 69.481 68.868 0.026 0.000 1.261 96 T HN 0.151 nan 8.240 nan 0.000 0.485 97 N N 1.538 120.251 118.700 0.023 0.000 2.424 97 N HA 0.112 4.707 4.740 -0.242 0.000 0.178 97 N C 0.199 175.726 175.510 0.029 0.000 1.060 97 N CA 0.253 53.316 53.050 0.023 0.000 0.901 97 N CB 0.158 38.657 38.487 0.020 0.000 0.979 97 N HN 0.458 nan 8.380 nan 0.000 0.451 98 K N 0.998 121.418 120.400 0.033 0.000 2.336 98 K HA 0.042 4.217 4.320 -0.242 0.000 0.262 98 K C 1.057 177.686 176.600 0.047 0.000 0.992 98 K CA 0.430 56.741 56.287 0.040 0.000 0.927 98 K CB 0.760 33.287 32.500 0.045 0.000 0.956 98 K HN -0.060 nan 8.250 nan 0.000 0.495 99 K N 0.711 121.140 120.400 0.048 0.000 2.367 99 K HA 0.123 4.298 4.320 -0.242 0.000 0.194 99 K C -0.477 176.173 176.600 0.084 0.000 1.027 99 K CA 0.006 56.326 56.287 0.055 0.000 1.075 99 K CB 0.263 32.783 32.500 0.033 0.000 0.845 99 K HN 0.202 nan 8.250 nan 0.000 0.529 100 L N 0.559 121.833 121.223 0.085 0.000 2.455 100 L HA 0.359 4.554 4.340 -0.242 0.000 0.264 100 L C -1.746 175.177 176.870 0.089 0.000 0.968 100 L CA -0.540 54.370 54.840 0.117 0.000 0.827 100 L CB 1.832 43.946 42.059 0.091 0.000 1.317 100 L HN -0.241 nan 8.230 nan 0.000 0.407 101 K N 5.507 125.966 120.400 0.098 0.000 2.345 101 K HA 0.683 4.857 4.320 -0.242 0.000 0.255 101 K C -1.651 174.966 176.600 0.028 0.000 0.934 101 K CA -0.543 55.775 56.287 0.051 0.000 0.801 101 K CB 1.252 33.782 32.500 0.050 0.000 1.137 101 K HN 0.696 nan 8.250 nan 0.000 0.424 102 I N 4.765 125.321 120.570 -0.023 0.000 2.436 102 I HA 0.375 4.400 4.170 -0.242 0.000 0.289 102 I C -0.517 175.576 176.117 -0.040 0.000 1.010 102 I CA -0.780 60.483 61.300 -0.062 0.000 1.098 102 I CB 1.983 39.851 38.000 -0.220 0.000 1.266 102 I HN 0.510 nan 8.210 nan 0.000 0.434 103 M N 4.840 124.434 119.600 -0.010 0.000 2.321 103 M HA 0.313 4.648 4.480 -0.242 0.000 0.315 103 M C -0.409 175.907 176.300 0.028 0.000 1.052 103 M CA -0.572 54.719 55.300 -0.015 0.000 0.936 103 M CB 2.539 35.110 32.600 -0.047 0.000 1.639 103 M HN 0.508 nan 8.290 nan 0.000 0.433 104 E N 4.563 124.777 120.200 0.023 0.000 2.257 104 E HA 0.193 4.397 4.350 -0.242 0.000 0.278 104 E C -0.448 176.201 176.600 0.081 0.000 1.049 104 E CA 0.003 56.443 56.400 0.066 0.000 0.876 104 E CB 0.533 30.259 29.700 0.042 0.000 1.035 104 E HN 0.480 nan 8.360 nan 0.000 0.419 105 R N 1.145 121.742 120.500 0.161 0.000 3.917 105 R HA -0.168 4.026 4.340 -0.242 0.000 0.464 105 R C -1.027 175.379 176.300 0.177 0.000 0.241 105 R CA 0.997 57.229 56.100 0.220 0.000 1.459 105 R CB -1.787 28.655 30.300 0.237 0.000 1.084 105 R HN 0.917 nan 8.270 nan 0.000 0.525 106 S N -1.797 114.027 115.700 0.207 0.000 2.611 106 S HA 0.422 4.747 4.470 -0.242 0.000 0.268 106 S C 0.696 175.354 174.600 0.096 0.000 1.156 106 S CA -0.372 57.970 58.200 0.235 0.000 0.817 106 S CB 1.358 64.837 63.200 0.465 0.000 1.122 106 S HN 0.731 nan 8.310 nan 0.000 0.466 107 I N 0.386 120.974 120.570 0.031 0.000 2.423 107 I HA -0.104 3.920 4.170 -0.242 0.000 0.254 107 I C 1.486 177.265 176.117 -0.563 0.000 1.151 107 I CA 1.466 62.588 61.300 -0.296 0.000 1.421 107 I CB -0.236 37.531 38.000 -0.387 0.000 1.079 107 I HN 0.705 nan 8.210 nan 0.000 0.431 108 F N 0.678 120.463 119.950 -0.275 0.000 2.113 108 F HA -0.229 4.153 4.527 -0.241 0.000 0.297 108 F C 2.870 178.118 175.800 -0.919 0.000 1.103 108 F CA 1.394 58.982 58.000 -0.688 0.000 1.248 108 F CB -0.856 37.964 39.000 -0.302 0.000 0.999 108 F HN 0.151 nan 8.300 nan 0.000 0.475 109 S N 0.482 115.990 115.700 -0.320 0.000 2.406 109 S HA -0.083 4.242 4.470 -0.242 0.000 0.228 109 S C 2.188 176.778 174.600 -0.017 0.000 1.020 109 S CA 0.575 58.649 58.200 -0.211 0.000 0.965 109 S CB -0.940 62.445 63.200 0.307 0.000 0.798 109 S HN 0.292 nan 8.310 nan 0.000 0.488 110 A N 2.702 125.494 122.820 -0.048 0.000 1.883 110 A HA -0.135 4.039 4.320 -0.242 0.000 0.217 110 A C 2.331 179.844 177.584 -0.118 0.000 1.186 110 A CA 1.749 53.772 52.037 -0.024 0.000 0.624 110 A CB -0.737 18.188 19.000 -0.125 0.000 0.822 110 A HN 0.563 nan 8.150 nan 0.000 0.444 111 R N -1.772 118.424 120.500 -0.506 0.000 2.057 111 R HA -0.086 4.108 4.340 -0.242 0.000 0.229 111 R C 2.004 178.038 176.300 -0.443 0.000 1.136 111 R CA 1.710 57.356 56.100 -0.756 0.000 0.952 111 R CB -0.409 28.933 30.300 -1.595 0.000 0.848 111 R HN 0.647 nan 8.270 nan 0.000 0.430 112 Y N -0.873 119.161 120.300 -0.444 0.000 2.457 112 Y HA -0.107 4.298 4.550 -0.242 0.000 0.292 112 Y C 2.296 178.002 175.900 -0.324 0.000 1.125 112 Y CA 0.132 57.974 58.100 -0.430 0.000 1.254 112 Y CB 0.276 38.285 38.460 -0.752 0.000 1.012 112 Y HN 0.204 nan 8.280 nan 0.000 0.555 113 C N -1.757 117.423 119.300 -0.200 0.000 2.508 113 C HA 0.095 4.410 4.460 -0.242 0.000 0.303 113 C C 2.261 177.092 174.990 -0.266 0.000 1.496 113 C CA -0.215 58.628 59.018 -0.292 0.000 2.041 113 C CB -1.091 26.318 27.740 -0.551 0.000 2.011 113 C HN 0.359 nan 8.230 nan 0.000 0.655 114 F N 1.587 121.524 119.950 -0.021 0.000 2.098 114 F HA -0.076 4.303 4.527 -0.247 0.000 0.294 114 F C 2.463 178.311 175.800 0.080 0.000 1.107 114 F CA 1.393 59.426 58.000 0.054 0.000 1.234 114 F CB -1.107 37.944 39.000 0.086 0.000 1.002 114 F HN -0.062 nan 8.300 nan 0.000 0.472 115 V N 0.076 120.132 119.914 0.236 0.000 2.343 115 V HA -0.283 3.691 4.120 -0.242 0.000 0.247 115 V C 2.368 178.592 176.094 0.218 0.000 1.051 115 V CA 2.197 64.640 62.300 0.239 0.000 1.036 115 V CB -0.563 31.415 31.823 0.258 0.000 0.654 115 V HN 0.262 nan 8.190 nan 0.000 0.451 116 E N 1.009 121.297 120.200 0.146 0.000 2.077 116 E HA -0.233 3.971 4.350 -0.242 0.000 0.193 116 E C 1.949 178.560 176.600 0.019 0.000 0.989 116 E CA 1.855 58.303 56.400 0.081 0.000 0.800 116 E CB -0.496 29.237 29.700 0.054 0.000 0.746 116 E HN 0.591 nan 8.360 nan 0.000 0.452 117 N N -0.688 118.018 118.700 0.011 0.000 2.166 117 N HA -0.090 4.505 4.740 -0.242 0.000 0.186 117 N C 1.662 177.227 175.510 0.092 0.000 1.019 117 N CA 1.494 54.551 53.050 0.011 0.000 0.856 117 N CB -0.086 38.352 38.487 -0.081 0.000 0.993 117 N HN 0.231 nan 8.380 nan 0.000 0.426 118 M N -0.426 119.261 119.600 0.146 0.000 2.229 118 M HA -0.070 4.265 4.480 -0.242 0.000 0.264 118 M C 2.222 178.582 176.300 0.101 0.000 1.063 118 M CA 0.967 56.369 55.300 0.170 0.000 1.114 118 M CB -0.095 32.633 32.600 0.212 0.000 1.387 118 M HN 0.137 nan 8.290 nan 0.000 0.420 119 R N 0.618 121.148 120.500 0.051 0.000 2.073 119 R HA -0.136 4.059 4.340 -0.242 0.000 0.234 119 R C 2.143 178.401 176.300 -0.069 0.000 1.134 119 R CA 1.662 57.718 56.100 -0.074 0.000 0.952 119 R CB -0.092 29.988 30.300 -0.367 0.000 0.850 119 R HN 0.302 nan 8.270 nan 0.000 0.433 120 R N 0.409 120.879 120.500 -0.050 0.000 2.096 120 R HA -0.116 4.079 4.340 -0.242 0.000 0.235 120 R C 1.860 178.169 176.300 0.014 0.000 1.127 120 R CA 1.825 57.908 56.100 -0.028 0.000 0.968 120 R CB -0.435 29.855 30.300 -0.016 0.000 0.861 120 R HN 0.625 nan 8.270 nan 0.000 0.440 121 N N -0.797 117.935 118.700 0.053 0.000 2.398 121 N HA 0.002 4.597 4.740 -0.242 0.000 0.188 121 N C 0.779 176.326 175.510 0.062 0.000 1.122 121 N CA 0.505 53.601 53.050 0.076 0.000 0.866 121 N CB 0.763 39.332 38.487 0.135 0.000 0.970 121 N HN 0.204 nan 8.380 nan 0.000 0.462 122 G N 0.176 109.003 108.800 0.045 0.000 2.176 122 G HA2 -0.321 3.494 3.960 -0.242 0.000 0.253 122 G HA3 -0.321 3.494 3.960 -0.242 0.000 0.253 122 G C 0.871 175.803 174.900 0.053 0.000 0.979 122 G CA 0.412 45.535 45.100 0.039 0.000 0.641 122 G HN 0.391 nan 8.290 nan 0.000 0.530 123 S N -0.528 115.216 115.700 0.073 0.000 2.383 123 S HA 0.170 4.494 4.470 -0.242 0.000 0.227 123 S C 1.123 175.770 174.600 0.078 0.000 1.026 123 S CA 0.687 58.934 58.200 0.079 0.000 0.981 123 S CB 0.018 63.280 63.200 0.102 0.000 0.818 123 S HN 0.489 nan 8.310 nan 0.000 0.472 124 L N 2.742 124.019 121.223 0.090 0.000 2.265 124 L HA 0.305 4.500 4.340 -0.242 0.000 0.289 124 L C 0.169 177.087 176.870 0.081 0.000 1.033 124 L CA -0.619 54.282 54.840 0.101 0.000 0.814 124 L CB 0.896 43.050 42.059 0.158 0.000 1.203 124 L HN 0.110 nan 8.230 nan 0.000 0.423 125 E N 2.423 122.664 120.200 0.068 0.000 2.422 125 E HA -0.080 4.125 4.350 -0.242 0.000 0.260 125 E C 0.565 177.222 176.600 0.094 0.000 1.108 125 E CA -0.080 56.355 56.400 0.058 0.000 0.943 125 E CB 0.874 30.598 29.700 0.040 0.000 0.961 125 E HN 0.567 nan 8.360 nan 0.000 0.443 126 Q N 1.602 121.450 119.800 0.080 0.000 2.077 126 Q HA -0.189 4.005 4.340 -0.242 0.000 0.206 126 Q C 1.837 177.931 176.000 0.157 0.000 0.989 126 Q CA 2.143 58.021 55.803 0.125 0.000 0.853 126 Q CB -0.440 28.346 28.738 0.081 0.000 0.907 126 Q HN 0.772 nan 8.270 nan 0.000 0.418 127 G N 0.264 109.120 108.800 0.093 0.000 2.432 127 G HA2 -0.236 3.579 3.960 -0.242 0.000 0.219 127 G HA3 -0.236 3.579 3.960 -0.242 0.000 0.219 127 G C 1.321 176.262 174.900 0.069 0.000 1.135 127 G CA 0.843 45.983 45.100 0.068 0.000 0.767 127 G HN 0.298 nan 8.290 nan 0.000 0.550 128 M N -1.173 118.479 119.600 0.087 0.000 2.193 128 M HA 0.085 4.420 4.480 -0.242 0.000 0.265 128 M C 2.319 178.690 176.300 0.118 0.000 1.071 128 M CA 0.954 56.303 55.300 0.081 0.000 1.140 128 M CB -0.283 32.362 32.600 0.076 0.000 1.369 128 M HN 0.300 nan 8.290 nan 0.000 0.423 129 Y N 1.777 122.105 120.300 0.047 0.000 2.145 129 Y HA -0.256 4.144 4.550 -0.249 0.000 0.286 129 Y C 2.074 178.016 175.900 0.071 0.000 1.145 129 Y CA 1.738 59.877 58.100 0.066 0.000 1.148 129 Y CB -0.428 38.069 38.460 0.063 0.000 0.981 129 Y HN 0.258 nan 8.280 nan 0.000 0.507 130 N N -0.486 118.210 118.700 -0.008 0.000 2.120 130 N HA -0.157 4.438 4.740 -0.242 0.000 0.188 130 N C 1.765 177.212 175.510 -0.105 0.000 1.024 130 N CA 1.963 54.951 53.050 -0.103 0.000 0.852 130 N CB -0.806 37.692 38.487 0.018 0.000 1.003 130 N HN 0.401 nan 8.380 nan 0.000 0.424 131 T N 2.389 116.922 114.554 -0.036 0.000 2.684 131 T HA -0.040 4.164 4.350 -0.242 0.000 0.267 131 T C 2.215 176.937 174.700 0.038 0.000 1.036 131 T CA 0.795 62.898 62.100 0.005 0.000 1.148 131 T CB -0.340 68.557 68.868 0.047 0.000 0.863 131 T HN 0.134 nan 8.240 nan 0.000 0.436 132 L N 0.738 121.945 121.223 -0.028 0.000 2.042 132 L HA -0.106 4.088 4.340 -0.242 0.000 0.210 132 L C 2.946 179.730 176.870 -0.143 0.000 1.076 132 L CA 1.220 55.989 54.840 -0.117 0.000 0.749 132 L CB -0.542 41.473 42.059 -0.074 0.000 0.893 132 L HN 0.164 nan 8.230 nan 0.000 0.432 133 E N -0.059 120.055 120.200 -0.144 0.000 2.077 133 E HA -0.187 4.017 4.350 -0.242 0.000 0.193 133 E C 2.172 178.771 176.600 -0.002 0.000 0.989 133 E CA 0.910 57.275 56.400 -0.059 0.000 0.800 133 E CB -0.083 29.427 29.700 -0.317 0.000 0.746 133 E HN 0.422 nan 8.360 nan 0.000 0.452 134 E N -0.275 119.887 120.200 -0.064 0.000 2.110 134 E HA -0.169 4.036 4.350 -0.242 0.000 0.193 134 E C 1.926 178.474 176.600 -0.086 0.000 0.988 134 E CA 0.564 56.914 56.400 -0.084 0.000 0.804 134 E CB -0.414 29.194 29.700 -0.154 0.000 0.745 134 E HN 0.391 nan 8.360 nan 0.000 0.458 135 W N 0.307 121.518 121.300 -0.147 0.000 2.355 135 W HA -0.180 4.334 4.660 -0.243 0.000 0.309 135 W C 2.192 178.644 176.519 -0.112 0.000 1.206 135 W CA 1.101 58.349 57.345 -0.163 0.000 1.284 135 W CB -0.681 28.578 29.460 -0.335 0.000 1.145 135 W HN 0.168 nan 8.180 nan 0.000 0.502 136 Y N 0.302 120.715 120.300 0.188 0.000 2.165 136 Y HA -0.283 4.121 4.550 -0.243 0.000 0.286 136 Y C 2.305 178.238 175.900 0.055 0.000 1.155 136 Y CA 1.527 59.663 58.100 0.061 0.000 1.164 136 Y CB -0.531 37.904 38.460 -0.043 0.000 0.978 136 Y HN -0.115 nan 8.280 nan 0.000 0.513 137 K N -0.677 119.840 120.400 0.195 0.000 2.057 137 K HA -0.184 3.991 4.320 -0.242 0.000 0.206 137 K C 1.867 178.536 176.600 0.115 0.000 1.050 137 K CA 1.561 57.922 56.287 0.123 0.000 0.935 137 K CB -0.426 32.122 32.500 0.080 0.000 0.715 137 K HN 0.206 nan 8.250 nan 0.000 0.439 138 F N 1.810 121.744 119.950 -0.027 0.000 2.171 138 F HA -0.121 4.260 4.527 -0.242 0.000 0.300 138 F C 1.791 177.607 175.800 0.028 0.000 1.090 138 F CA 1.120 59.089 58.000 -0.053 0.000 1.293 138 F CB -0.088 38.797 39.000 -0.193 0.000 1.013 138 F HN -0.111 nan 8.300 nan 0.000 0.486 139 I N 0.273 120.890 120.570 0.077 0.000 2.226 139 I HA -0.282 3.742 4.170 -0.242 0.000 0.245 139 I C 2.262 178.334 176.117 -0.075 0.000 1.100 139 I CA 1.569 62.869 61.300 0.000 0.000 1.374 139 I CB -0.528 37.552 38.000 0.133 0.000 1.057 139 I HN 0.153 nan 8.210 nan 0.000 0.413 140 E N 0.594 120.785 120.200 -0.014 0.000 2.097 140 E HA -0.277 3.928 4.350 -0.242 0.000 0.196 140 E C 1.973 178.539 176.600 -0.056 0.000 1.000 140 E CA 1.518 57.914 56.400 -0.006 0.000 0.804 140 E CB -0.083 29.643 29.700 0.042 0.000 0.740 140 E HN 0.556 nan 8.360 nan 0.000 0.454 141 E N -0.386 119.735 120.200 -0.132 0.000 2.285 141 E HA -0.067 4.138 4.350 -0.242 0.000 0.194 141 E C 1.878 178.345 176.600 -0.221 0.000 0.997 141 E CA 1.111 57.418 56.400 -0.156 0.000 0.845 141 E CB 0.276 29.882 29.700 -0.155 0.000 0.782 141 E HN 0.174 nan 8.360 nan 0.000 0.491 142 S N -0.541 114.954 115.700 -0.341 0.000 2.593 142 S HA 0.185 4.510 4.470 -0.242 0.000 0.235 142 S C 0.549 175.090 174.600 -0.098 0.000 1.059 142 S CA -0.449 57.559 58.200 -0.320 0.000 0.953 142 S CB 0.645 63.407 63.200 -0.730 0.000 0.897 142 S HN -0.059 nan 8.310 nan 0.000 0.507 143 I N 2.901 123.438 120.570 -0.055 0.000 2.465 143 I HA 0.397 4.422 4.170 -0.242 0.000 0.291 143 I C -0.629 175.526 176.117 0.062 0.000 1.014 143 I CA -0.544 60.799 61.300 0.073 0.000 1.093 143 I CB 1.320 39.368 38.000 0.080 0.000 1.267 143 I HN 0.271 nan 8.210 nan 0.000 0.431 144 H N 5.712 124.785 119.070 0.006 0.000 2.690 144 H HA 0.437 4.848 4.556 -0.242 0.000 0.314 144 H C -1.131 174.175 175.328 -0.036 0.000 1.069 144 H CA -0.022 56.012 56.048 -0.023 0.000 1.436 144 H CB 0.991 30.730 29.762 -0.038 0.000 1.462 144 H HN 0.279 nan 8.280 nan 0.000 0.511 145 V N 6.404 125.959 119.914 -0.599 0.000 2.284 145 V HA 0.102 4.077 4.120 -0.242 0.000 0.274 145 V C -0.117 175.632 176.094 -0.575 0.000 1.023 145 V CA -0.886 61.097 62.300 -0.527 0.000 0.808 145 V CB 0.755 32.276 31.823 -0.503 0.000 1.035 145 V HN 0.760 nan 8.190 nan 0.000 0.445 146 Q N 3.565 123.075 119.800 -0.483 0.000 2.271 146 Q HA 0.535 4.729 4.340 -0.242 0.000 0.273 146 Q C -0.126 175.831 176.000 -0.072 0.000 1.051 146 Q CA 0.416 56.094 55.803 -0.209 0.000 0.901 146 Q CB 1.003 29.741 28.738 0.000 0.000 1.174 146 Q HN 0.918 nan 8.270 nan 0.000 0.385 147 A N 4.829 127.607 122.820 -0.071 0.000 2.530 147 A HA 0.358 4.532 4.320 -0.242 0.000 0.279 147 A C -0.596 176.896 177.584 -0.153 0.000 1.109 147 A CA -0.668 51.344 52.037 -0.041 0.000 0.763 147 A CB 0.895 19.942 19.000 0.078 0.000 1.257 147 A HN 0.855 nan 8.150 nan 0.000 0.424 148 D N 0.895 121.108 120.400 -0.311 0.000 2.394 148 D HA 0.161 4.656 4.640 -0.242 0.000 0.226 148 D C -0.128 175.996 176.300 -0.293 0.000 0.990 148 D CA 0.814 54.528 54.000 -0.478 0.000 0.902 148 D CB 0.645 40.666 40.800 -1.298 0.000 1.038 148 D HN 0.415 nan 8.370 nan 0.000 0.499 149 L N 0.809 121.905 121.223 -0.212 0.000 2.455 149 L HA 0.440 4.634 4.340 -0.242 0.000 0.264 149 L C -1.727 175.138 176.870 -0.008 0.000 0.968 149 L CA -0.580 54.238 54.840 -0.036 0.000 0.827 149 L CB 2.543 44.667 42.059 0.108 0.000 1.317 149 L HN -0.220 nan 8.230 nan 0.000 0.407 150 I N 5.331 125.890 120.570 -0.019 0.000 2.378 150 I HA 0.435 4.459 4.170 -0.242 0.000 0.291 150 I C -0.583 175.534 176.117 0.000 0.000 0.992 150 I CA -0.457 60.833 61.300 -0.017 0.000 1.154 150 I CB 1.683 39.610 38.000 -0.121 0.000 1.315 150 I HN 0.464 nan 8.210 nan 0.000 0.448 151 I N 6.529 127.120 120.570 0.035 0.000 2.312 151 I HA 0.148 4.173 4.170 -0.242 0.000 0.290 151 I C -0.875 175.272 176.117 0.051 0.000 1.008 151 I CA -0.657 60.657 61.300 0.023 0.000 1.226 151 I CB 0.782 38.784 38.000 0.002 0.000 1.371 151 I HN 0.448 nan 8.210 nan 0.000 0.468 152 Y N 7.989 128.218 120.300 -0.119 0.000 2.454 152 Y HA 0.411 4.816 4.550 -0.242 0.000 0.345 152 Y C -0.505 175.332 175.900 -0.105 0.000 0.970 152 Y CA -1.470 56.563 58.100 -0.110 0.000 1.204 152 Y CB 0.643 39.016 38.460 -0.144 0.000 1.122 152 Y HN 0.374 nan 8.280 nan 0.000 0.514 153 L N 7.985 129.191 121.223 -0.029 0.000 2.401 153 L HA 0.342 4.536 4.340 -0.242 0.000 0.283 153 L C 0.560 177.214 176.870 -0.360 0.000 1.151 153 L CA -0.115 54.605 54.840 -0.200 0.000 0.942 153 L CB 0.008 42.005 42.059 -0.105 0.000 1.283 153 L HN 0.491 nan 8.230 nan 0.000 0.442 154 R N 2.737 122.849 120.500 -0.646 0.000 2.298 154 R HA 0.357 4.551 4.340 -0.242 0.000 0.310 154 R C -0.176 175.980 176.300 -0.240 0.000 1.068 154 R CA -0.047 55.630 56.100 -0.705 0.000 0.957 154 R CB 0.806 30.637 30.300 -0.781 0.000 1.003 154 R HN 0.660 nan 8.270 nan 0.000 0.454 155 T N 0.078 114.582 114.554 -0.084 0.000 2.883 155 T HA 0.394 4.598 4.350 -0.242 0.000 0.296 155 T C -0.263 174.402 174.700 -0.059 0.000 1.117 155 T CA -0.960 61.116 62.100 -0.040 0.000 1.006 155 T CB 1.567 70.427 68.868 -0.014 0.000 1.191 155 T HN 0.519 nan 8.240 nan 0.000 0.508 156 S N 0.446 116.081 115.700 -0.108 0.000 2.586 156 S HA 0.425 4.750 4.470 -0.242 0.000 0.274 156 S C -1.934 172.562 174.600 -0.173 0.000 1.281 156 S CA -1.203 56.865 58.200 -0.220 0.000 1.035 156 S CB 0.808 63.930 63.200 -0.129 0.000 0.962 156 S HN 0.510 nan 8.310 nan 0.000 0.512 157 P HA -0.104 nan 4.420 nan 0.000 0.217 157 P C 0.861 178.174 177.300 0.022 0.000 1.148 157 P CA 1.248 64.304 63.100 -0.073 0.000 0.828 157 P CB 0.013 31.668 31.700 -0.076 0.000 0.783 158 E N -0.827 119.367 120.200 -0.010 0.000 2.072 158 E HA -0.102 4.102 4.350 -0.242 0.000 0.191 158 E C 2.012 178.662 176.600 0.083 0.000 0.985 158 E CA 0.876 57.296 56.400 0.033 0.000 0.801 158 E CB -1.091 28.604 29.700 -0.009 0.000 0.750 158 E HN 0.029 nan 8.360 nan 0.000 0.452 159 V N 1.154 121.091 119.914 0.039 0.000 2.307 159 V HA -0.261 3.713 4.120 -0.242 0.000 0.245 159 V C 2.259 178.393 176.094 0.066 0.000 1.045 159 V CA 1.779 64.106 62.300 0.045 0.000 1.024 159 V CB -0.840 30.992 31.823 0.014 0.000 0.651 159 V HN 0.365 nan 8.190 nan 0.000 0.449 160 A N -0.835 122.025 122.820 0.068 0.000 1.908 160 A HA -0.310 3.864 4.320 -0.242 0.000 0.218 160 A C 2.167 179.814 177.584 0.105 0.000 1.181 160 A CA 2.287 54.374 52.037 0.082 0.000 0.627 160 A CB -0.879 18.174 19.000 0.089 0.000 0.818 160 A HN 0.649 nan 8.150 nan 0.000 0.445 161 Y N 0.854 121.173 120.300 0.031 0.000 2.165 161 Y HA -0.246 4.158 4.550 -0.244 0.000 0.286 161 Y C 2.284 178.201 175.900 0.027 0.000 1.155 161 Y CA 2.339 60.460 58.100 0.036 0.000 1.164 161 Y CB -0.264 38.213 38.460 0.028 0.000 0.978 161 Y HN 0.511 nan 8.280 nan 0.000 0.513 162 E N -0.251 120.027 120.200 0.129 0.000 2.038 162 E HA -0.247 3.957 4.350 -0.242 0.000 0.195 162 E C 2.281 178.863 176.600 -0.030 0.000 1.000 162 E CA 1.572 58.005 56.400 0.054 0.000 0.803 162 E CB -0.210 29.537 29.700 0.079 0.000 0.750 162 E HN 0.479 nan 8.360 nan 0.000 0.448 163 R N 0.354 120.849 120.500 -0.008 0.000 2.096 163 R HA -0.118 4.077 4.340 -0.242 0.000 0.235 163 R C 2.437 178.711 176.300 -0.043 0.000 1.127 163 R CA 1.137 57.230 56.100 -0.011 0.000 0.968 163 R CB -0.410 29.901 30.300 0.018 0.000 0.861 163 R HN 0.226 nan 8.270 nan 0.000 0.440 164 I N 0.368 120.889 120.570 -0.083 0.000 2.179 164 I HA -0.247 3.777 4.170 -0.242 0.000 0.242 164 I C 2.424 178.440 176.117 -0.168 0.000 1.088 164 I CA 1.109 62.340 61.300 -0.114 0.000 1.357 164 I CB -0.155 37.760 38.000 -0.142 0.000 1.051 164 I HN -0.021 nan 8.210 nan 0.000 0.409 165 R N 0.750 121.090 120.500 -0.267 0.000 2.096 165 R HA -0.155 4.039 4.340 -0.242 0.000 0.235 165 R C 2.200 178.434 176.300 -0.110 0.000 1.127 165 R CA 1.406 57.367 56.100 -0.232 0.000 0.968 165 R CB -0.591 29.549 30.300 -0.267 0.000 0.861 165 R HN 0.478 nan 8.270 nan 0.000 0.440 166 Q N -0.828 118.926 119.800 -0.076 0.000 2.049 166 Q HA -0.065 4.130 4.340 -0.242 0.000 0.198 166 Q C 2.133 178.112 176.000 -0.034 0.000 0.971 166 Q CA 1.414 57.193 55.803 -0.039 0.000 0.833 166 Q CB -0.155 28.570 28.738 -0.021 0.000 0.896 166 Q HN 0.226 nan 8.270 nan 0.000 0.434 167 R N 0.648 121.127 120.500 -0.035 0.000 2.096 167 R HA -0.083 4.112 4.340 -0.242 0.000 0.235 167 R C 0.533 176.816 176.300 -0.029 0.000 1.127 167 R CA 1.083 57.169 56.100 -0.024 0.000 0.968 167 R CB -0.198 30.094 30.300 -0.014 0.000 0.861 167 R HN 0.189 nan 8.270 nan 0.000 0.440 168 A N 1.011 123.803 122.820 -0.047 0.000 2.739 168 A HA -0.212 3.963 4.320 -0.242 0.000 0.296 168 A C -0.421 177.141 177.584 -0.036 0.000 1.488 168 A CA 0.997 53.004 52.037 -0.049 0.000 0.746 168 A CB -1.870 17.106 19.000 -0.040 0.000 1.047 168 A HN 0.538 nan 8.150 nan 0.000 0.477 169 R N 0.453 120.935 120.500 -0.029 0.000 2.484 169 R HA 0.190 4.385 4.340 -0.242 0.000 0.293 169 R C 1.873 178.155 176.300 -0.029 0.000 1.023 169 R CA 0.478 56.569 56.100 -0.014 0.000 1.037 169 R CB 0.372 30.680 30.300 0.013 0.000 0.951 169 R HN 0.959 nan 8.270 nan 0.000 0.418 170 S N 2.553 118.239 115.700 -0.023 0.000 2.383 170 S HA -0.210 4.114 4.470 -0.242 0.000 0.229 170 S C 1.230 175.805 174.600 -0.042 0.000 1.030 170 S CA 1.277 59.457 58.200 -0.033 0.000 1.002 170 S CB -0.057 63.129 63.200 -0.024 0.000 0.829 170 S HN 0.624 nan 8.310 nan 0.000 0.467 171 E N 1.667 121.859 120.200 -0.013 0.000 2.153 171 E HA -0.060 4.144 4.350 -0.242 0.000 0.194 171 E C 1.696 178.218 176.600 -0.130 0.000 0.988 171 E CA 1.283 57.690 56.400 0.012 0.000 0.811 171 E CB -0.233 29.541 29.700 0.122 0.000 0.746 171 E HN 0.745 nan 8.360 nan 0.000 0.466 172 E N -0.085 120.019 120.200 -0.160 0.000 2.437 172 E HA 0.024 4.229 4.350 -0.242 0.000 0.189 172 E C 1.135 177.575 176.600 -0.267 0.000 1.054 172 E CA 0.284 56.496 56.400 -0.313 0.000 0.874 172 E CB 0.299 29.919 29.700 -0.133 0.000 1.011 172 E HN 0.210 nan 8.360 nan 0.000 0.474 173 S N -0.819 114.763 115.700 -0.197 0.000 2.481 173 S HA -0.091 4.233 4.470 -0.242 0.000 0.231 173 S C 1.650 176.177 174.600 -0.122 0.000 0.996 173 S CA 0.268 58.387 58.200 -0.134 0.000 0.942 173 S CB -0.077 63.071 63.200 -0.087 0.000 0.768 173 S HN 0.297 nan 8.310 nan 0.000 0.520 174 C N 1.581 120.774 119.300 -0.178 0.000 2.974 174 C HA 0.464 4.779 4.460 -0.242 0.000 0.282 174 C C 0.669 175.580 174.990 -0.133 0.000 1.292 174 C CA -0.766 58.177 59.018 -0.125 0.000 1.710 174 C CB -0.986 26.685 27.740 -0.114 0.000 2.036 174 C HN 0.390 nan 8.230 nan 0.000 0.629 175 V N 5.041 124.840 119.914 -0.191 0.000 2.425 175 V HA 0.133 4.107 4.120 -0.242 0.000 0.276 175 V C -1.646 174.524 176.094 0.127 0.000 1.017 175 V CA -0.285 61.946 62.300 -0.115 0.000 1.062 175 V CB -0.042 31.707 31.823 -0.123 0.000 0.997 175 V HN 0.368 nan 8.190 nan 0.000 0.476 176 P HA 0.159 nan 4.420 nan 0.000 0.276 176 P C 0.690 178.139 177.300 0.249 0.000 1.244 176 P CA -0.623 62.589 63.100 0.187 0.000 0.801 176 P CB 1.217 32.982 31.700 0.107 0.000 1.006 177 L N 2.274 123.555 121.223 0.098 0.000 2.079 177 L HA -0.160 4.035 4.340 -0.242 0.000 0.210 177 L C 2.317 179.241 176.870 0.091 0.000 1.081 177 L CA 1.974 56.833 54.840 0.032 0.000 0.752 177 L CB -1.009 40.896 42.059 -0.256 0.000 0.896 177 L HN 0.370 nan 8.230 nan 0.000 0.433 178 K N -1.668 118.784 120.400 0.086 0.000 2.074 178 K HA -0.298 3.877 4.320 -0.242 0.000 0.209 178 K C 2.231 178.936 176.600 0.176 0.000 1.048 178 K CA 2.113 58.465 56.287 0.107 0.000 0.926 178 K CB -0.483 32.074 32.500 0.096 0.000 0.713 178 K HN 0.436 nan 8.250 nan 0.000 0.444 179 Y N 1.320 121.677 120.300 0.094 0.000 2.181 179 Y HA -0.197 4.209 4.550 -0.240 0.000 0.288 179 Y C 1.743 177.722 175.900 0.131 0.000 1.146 179 Y CA 1.527 59.699 58.100 0.120 0.000 1.164 179 Y CB -0.169 38.384 38.460 0.154 0.000 0.982 179 Y HN 0.017 nan 8.280 nan 0.000 0.515 180 L N -0.420 120.922 121.223 0.199 0.000 2.141 180 L HA -0.236 3.958 4.340 -0.242 0.000 0.209 180 L C 2.433 179.357 176.870 0.091 0.000 1.094 180 L CA 1.361 56.275 54.840 0.123 0.000 0.763 180 L CB -0.607 41.573 42.059 0.201 0.000 0.908 180 L HN 0.260 nan 8.230 nan 0.000 0.437 181 Q N 0.054 119.908 119.800 0.090 0.000 2.050 181 Q HA -0.237 3.958 4.340 -0.242 0.000 0.202 181 Q C 2.114 178.177 176.000 0.106 0.000 0.980 181 Q CA 1.647 57.506 55.803 0.094 0.000 0.840 181 Q CB -0.113 28.664 28.738 0.065 0.000 0.898 181 Q HN 0.516 nan 8.270 nan 0.000 0.424 182 E N 0.656 120.885 120.200 0.048 0.000 2.038 182 E HA -0.199 4.006 4.350 -0.242 0.000 0.195 182 E C 2.031 178.613 176.600 -0.030 0.000 1.000 182 E CA 1.097 57.500 56.400 0.005 0.000 0.803 182 E CB -0.127 29.559 29.700 -0.024 0.000 0.750 182 E HN 0.277 nan 8.360 nan 0.000 0.448 183 L N 0.032 121.189 121.223 -0.110 0.000 2.083 183 L HA -0.222 3.973 4.340 -0.242 0.000 0.209 183 L C 2.602 179.566 176.870 0.157 0.000 1.083 183 L CA 1.437 56.220 54.840 -0.094 0.000 0.752 183 L CB -0.508 41.410 42.059 -0.236 0.000 0.899 183 L HN 0.258 nan 8.230 nan 0.000 0.433 184 H N 0.238 119.344 119.070 0.060 0.000 2.319 184 H HA -0.190 4.220 4.556 -0.243 0.000 0.299 184 H C 2.182 177.602 175.328 0.154 0.000 1.092 184 H CA 1.825 57.938 56.048 0.110 0.000 1.302 184 H CB 0.177 29.982 29.762 0.071 0.000 1.373 184 H HN 0.148 nan 8.280 nan 0.000 0.497 185 E N 0.365 120.605 120.200 0.067 0.000 2.110 185 E HA -0.124 4.081 4.350 -0.242 0.000 0.193 185 E C 2.577 179.183 176.600 0.010 0.000 0.988 185 E CA 0.907 57.317 56.400 0.017 0.000 0.804 185 E CB -0.281 29.465 29.700 0.076 0.000 0.745 185 E HN 0.541 nan 8.360 nan 0.000 0.458 186 L N -0.189 121.046 121.223 0.021 0.000 2.093 186 L HA -0.178 4.016 4.340 -0.242 0.000 0.208 186 L C 2.349 179.227 176.870 0.013 0.000 1.085 186 L CA 1.123 55.961 54.840 -0.004 0.000 0.755 186 L CB -0.389 41.626 42.059 -0.074 0.000 0.904 186 L HN 0.158 nan 8.230 nan 0.000 0.435 187 H N -0.484 118.573 119.070 -0.022 0.000 2.353 187 H HA -0.129 4.281 4.556 -0.244 0.000 0.300 187 H C 2.290 177.477 175.328 -0.235 0.000 1.090 187 H CA 1.322 57.337 56.048 -0.054 0.000 1.327 187 H CB 0.100 29.828 29.762 -0.056 0.000 1.383 187 H HN 0.207 nan 8.280 nan 0.000 0.508 188 E N 0.651 120.797 120.200 -0.089 0.000 2.058 188 E HA -0.175 4.030 4.350 -0.242 0.000 0.194 188 E C 1.764 178.303 176.600 -0.102 0.000 0.997 188 E CA 1.263 57.577 56.400 -0.143 0.000 0.801 188 E CB -0.250 29.369 29.700 -0.135 0.000 0.746 188 E HN 0.547 nan 8.360 nan 0.000 0.450 189 D N -0.087 120.353 120.400 0.066 0.000 2.116 189 D HA -0.180 4.315 4.640 -0.242 0.000 0.193 189 D C 1.626 177.973 176.300 0.078 0.000 0.998 189 D CA 1.004 55.085 54.000 0.136 0.000 0.836 189 D CB -0.436 40.415 40.800 0.085 0.000 0.951 189 D HN 0.292 nan 8.370 nan 0.000 0.449 190 W N 0.993 122.186 121.300 -0.179 0.000 2.441 190 W HA 0.063 4.580 4.660 -0.239 0.000 0.302 190 W C 1.781 178.157 176.519 -0.238 0.000 1.191 190 W CA 0.815 58.021 57.345 -0.231 0.000 1.327 190 W CB -0.583 28.740 29.460 -0.228 0.000 1.128 190 W HN -0.089 nan 8.180 nan 0.000 0.522 191 L N -0.216 120.683 121.223 -0.541 0.000 2.477 191 L HA 0.090 4.284 4.340 -0.242 0.000 0.220 191 L C 2.020 178.636 176.870 -0.424 0.000 1.106 191 L CA 0.395 54.764 54.840 -0.785 0.000 0.851 191 L CB -0.137 41.228 42.059 -1.156 0.000 0.994 191 L HN -0.025 nan 8.230 nan 0.000 0.462 192 I N -1.737 118.624 120.570 -0.348 0.000 3.345 192 I HA -0.039 3.986 4.170 -0.242 0.000 0.258 192 I C 1.997 177.944 176.117 -0.283 0.000 1.134 192 I CA 0.129 61.235 61.300 -0.323 0.000 1.457 192 I CB 0.101 37.848 38.000 -0.422 0.000 1.425 192 I HN 0.153 nan 8.210 nan 0.000 0.461 193 H N 1.777 120.814 119.070 -0.055 0.000 2.547 193 H HA 0.114 4.525 4.556 -0.243 0.000 0.266 193 H C 0.177 175.475 175.328 -0.050 0.000 0.988 193 H CA 0.327 56.351 56.048 -0.041 0.000 1.147 193 H CB -0.004 29.741 29.762 -0.029 0.000 1.365 193 H HN 0.293 nan 8.280 nan 0.000 0.589 194 Q N 0.359 120.158 119.800 -0.002 0.000 2.434 194 Q HA -0.236 3.958 4.340 -0.242 0.000 0.299 194 Q C 0.958 176.952 176.000 -0.010 0.000 1.286 194 Q CA 0.340 56.128 55.803 -0.026 0.000 0.872 194 Q CB -1.381 27.334 28.738 -0.038 0.000 1.193 194 Q HN 0.596 nan 8.270 nan 0.000 0.466 195 R N -0.264 120.239 120.500 0.005 0.000 2.276 195 R HA 0.056 4.251 4.340 -0.242 0.000 0.203 195 R C 0.592 176.831 176.300 -0.101 0.000 1.017 195 R CA 0.369 56.453 56.100 -0.026 0.000 1.010 195 R CB 0.384 30.680 30.300 -0.006 0.000 0.900 195 R HN 0.087 nan 8.270 nan 0.000 0.469 196 R N 0.692 121.099 120.500 -0.155 0.000 2.589 196 R HA 0.254 4.448 4.340 -0.242 0.000 0.293 196 R C -2.296 173.851 176.300 -0.256 0.000 0.963 196 R CA -2.621 53.253 56.100 -0.377 0.000 0.905 196 R CB 0.951 30.686 30.300 -0.943 0.000 1.144 196 R HN -0.190 nan 8.270 nan 0.000 0.459 197 P HA 0.022 nan 4.420 nan 0.000 0.262 197 P C -0.492 176.767 177.300 -0.069 0.000 1.647 197 P CA 0.196 63.239 63.100 -0.096 0.000 0.865 197 P CB 0.061 31.739 31.700 -0.038 0.000 1.834 198 Q N 0.728 120.481 119.800 -0.078 0.000 2.357 198 Q HA 0.425 4.619 4.340 -0.242 0.000 0.266 198 Q C -0.617 175.339 176.000 -0.074 0.000 1.021 198 Q CA -0.328 55.437 55.803 -0.064 0.000 0.784 198 Q CB 0.606 29.390 28.738 0.076 0.000 1.243 198 Q HN -0.115 nan 8.270 nan 0.000 0.465 199 S N 2.852 118.491 115.700 -0.102 0.000 2.204 199 S HA 0.286 4.610 4.470 -0.242 0.000 0.178 199 S C -0.059 174.488 174.600 -0.088 0.000 1.493 199 S CA -0.599 57.550 58.200 -0.087 0.000 1.266 199 S CB -0.689 62.476 63.200 -0.059 0.000 1.232 199 S HN 0.793 nan 8.310 nan 0.000 0.406 200 C N 0.432 119.664 119.300 -0.114 0.000 2.464 200 C HA 0.661 4.976 4.460 -0.242 0.000 0.398 200 C C 0.143 175.082 174.990 -0.086 0.000 1.451 200 C CA -1.050 57.911 59.018 -0.094 0.000 1.986 200 C CB 0.276 27.949 27.740 -0.111 0.000 2.004 200 C HN 0.351 nan 8.230 nan 0.000 0.530 201 K N 0.823 121.188 120.400 -0.058 0.000 2.270 201 K HA 0.526 4.701 4.320 -0.242 0.000 0.276 201 K C -0.842 175.722 176.600 -0.059 0.000 1.023 201 K CA -0.023 56.241 56.287 -0.040 0.000 0.955 201 K CB 1.226 33.732 32.500 0.009 0.000 0.975 201 K HN 0.612 nan 8.250 nan 0.000 0.471 202 V N 4.140 124.013 119.914 -0.067 0.000 2.444 202 V HA 0.236 4.210 4.120 -0.242 0.000 0.294 202 V C -0.636 175.441 176.094 -0.028 0.000 1.022 202 V CA -1.030 61.221 62.300 -0.081 0.000 0.850 202 V CB 1.553 33.281 31.823 -0.159 0.000 0.992 202 V HN 0.525 nan 8.190 nan 0.000 0.426 203 L N 6.962 128.185 121.223 0.000 0.000 2.272 203 L HA 0.644 4.839 4.340 -0.242 0.000 0.289 203 L C -0.387 176.492 176.870 0.014 0.000 1.032 203 L CA 0.120 54.970 54.840 0.016 0.000 0.810 203 L CB 1.599 43.682 42.059 0.041 0.000 1.205 203 L HN 0.447 nan 8.230 nan 0.000 0.422 204 V N 6.495 126.409 119.914 0.000 0.000 2.383 204 V HA 0.403 4.378 4.120 -0.242 0.000 0.275 204 V C -0.173 175.871 176.094 -0.083 0.000 1.036 204 V CA -0.544 61.735 62.300 -0.035 0.000 0.889 204 V CB 1.172 32.977 31.823 -0.029 0.000 0.985 204 V HN 0.494 nan 8.190 nan 0.000 0.459 205 L N 3.772 124.910 121.223 -0.142 0.000 2.329 205 L HA 0.515 4.709 4.340 -0.242 0.000 0.279 205 L C 0.094 176.868 176.870 -0.161 0.000 1.014 205 L CA -0.330 54.435 54.840 -0.124 0.000 0.814 205 L CB 1.545 43.527 42.059 -0.128 0.000 1.257 205 L HN 0.582 nan 8.230 nan 0.000 0.424 206 D N 2.470 122.810 120.400 -0.100 0.000 2.344 206 D HA 0.266 4.761 4.640 -0.242 0.000 0.253 206 D C 0.313 176.572 176.300 -0.067 0.000 1.255 206 D CA 0.114 54.060 54.000 -0.090 0.000 0.894 206 D CB 1.256 42.025 40.800 -0.051 0.000 1.067 206 D HN 0.615 nan 8.370 nan 0.000 0.492 207 A N 4.025 126.793 122.820 -0.087 0.000 2.423 207 A HA 0.125 4.300 4.320 -0.242 0.000 0.246 207 A C 0.713 178.286 177.584 -0.019 0.000 1.278 207 A CA -0.349 51.661 52.037 -0.045 0.000 0.903 207 A CB 0.201 19.163 19.000 -0.065 0.000 0.997 207 A HN 0.392 nan 8.150 nan 0.000 0.510 208 D N 0.000 120.385 120.400 -0.026 0.000 6.856 208 D HA 0.000 4.495 4.640 -0.242 0.000 0.175 208 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 208 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683