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_B 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 VLVLDADL 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 1.578 121.986 120.400 0.013 0.000 2.237 13 K HA 0.387 4.706 4.320 -0.001 0.000 0.270 13 K C -0.123 176.530 176.600 0.089 0.000 1.015 13 K CA -0.860 55.457 56.287 0.050 0.000 0.949 13 K CB 0.820 33.361 32.500 0.068 0.000 0.976 13 K HN 0.632 nan 8.250 nan 0.000 0.472 14 Y N 1.341 121.647 120.300 0.010 0.000 2.702 14 Y HA -0.015 4.534 4.550 -0.001 0.000 0.336 14 Y C 1.014 176.949 175.900 0.058 0.000 1.235 14 Y CA 1.254 59.370 58.100 0.027 0.000 1.492 14 Y CB 0.239 38.715 38.460 0.027 0.000 1.308 14 Y HN 0.889 nan 8.280 nan 0.000 0.589 15 A N 3.089 125.461 122.820 -0.746 0.000 3.413 15 A HA -0.356 3.964 4.320 -0.001 0.000 0.268 15 A C 0.657 178.138 177.584 -0.172 0.000 1.128 15 A CA 1.101 52.849 52.037 -0.481 0.000 1.062 15 A CB -2.561 16.214 19.000 -0.374 0.000 1.121 15 A HN 0.844 nan 8.150 nan 0.000 0.895 16 E N -0.487 119.613 120.200 -0.166 0.000 2.465 16 E HA 0.358 4.707 4.350 -0.001 0.000 0.260 16 E C 1.443 177.901 176.600 -0.238 0.000 0.980 16 E CA 1.550 57.766 56.400 -0.307 0.000 0.927 16 E CB -0.169 29.396 29.700 -0.225 0.000 0.934 16 E HN 1.857 nan 8.360 nan 0.000 0.459 17 G N 3.141 111.777 108.800 -0.272 0.000 2.155 17 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.257 17 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.257 17 G C 0.768 175.620 174.900 -0.080 0.000 0.983 17 G CA 0.937 45.952 45.100 -0.142 0.000 0.676 17 G HN 0.761 nan 8.290 nan 0.000 0.528 18 T N -3.454 111.057 114.554 -0.072 0.000 3.054 18 T HA 0.467 4.816 4.350 -0.001 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 -0.044 0.000 0.941 18 T CB 0.625 69.444 68.868 -0.082 0.000 1.026 18 T HN 0.257 nan 8.240 nan 0.000 0.533 19 Q N 2.644 122.462 119.800 0.030 0.000 2.316 19 Q HA 0.501 4.840 4.340 -0.001 0.000 0.264 19 Q C -2.534 173.511 176.000 0.075 0.000 0.987 19 Q CA -2.205 53.638 55.803 0.067 0.000 0.852 19 Q CB 2.189 30.998 28.738 0.118 0.000 1.287 19 Q HN 0.296 nan 8.270 nan 0.000 0.448 20 P HA 0.181 nan 4.420 nan 0.000 0.279 20 P C -0.237 177.152 177.300 0.148 0.000 1.282 20 P CA -0.628 62.541 63.100 0.115 0.000 0.788 20 P CB 0.550 32.317 31.700 0.111 0.000 1.139 21 F N 0.636 120.611 119.950 0.041 0.000 2.579 21 F HA -0.013 4.513 4.527 -0.002 0.000 0.397 21 F C 0.158 175.984 175.800 0.044 0.000 1.027 21 F CA 1.410 59.435 58.000 0.043 0.000 1.217 21 F CB -0.044 38.975 39.000 0.032 0.000 0.986 21 F HN 0.093 nan 8.300 nan 0.000 0.551 22 T N 6.149 120.547 114.554 -0.261 0.000 2.824 22 T HA 0.547 4.896 4.350 -0.001 0.000 0.282 22 T C -0.897 173.721 174.700 -0.137 0.000 0.993 22 T CA -0.628 61.417 62.100 -0.092 0.000 0.967 22 T CB 1.514 70.366 68.868 -0.028 0.000 0.960 22 T HN 0.312 nan 8.240 nan 0.000 0.441 23 V N 4.802 124.724 119.914 0.013 0.000 2.459 23 V HA 0.533 4.652 4.120 -0.001 0.000 0.295 23 V C -0.409 175.721 176.094 0.061 0.000 1.029 23 V CA -0.877 61.450 62.300 0.045 0.000 0.874 23 V CB 1.498 33.381 31.823 0.100 0.000 0.985 23 V HN 0.702 nan 8.190 nan 0.000 0.438 24 L N 5.336 126.612 121.223 0.089 0.000 2.307 24 L HA 0.592 4.931 4.340 -0.001 0.000 0.284 24 L C -0.774 176.172 176.870 0.126 0.000 1.023 24 L CA -0.682 54.238 54.840 0.134 0.000 0.810 24 L CB 1.686 43.879 42.059 0.224 0.000 1.231 24 L HN 0.368 nan 8.230 nan 0.000 0.423 25 I N 2.917 123.567 120.570 0.135 0.000 2.315 25 I HA 0.412 4.581 4.170 -0.001 0.000 0.291 25 I C 0.189 176.415 176.117 0.181 0.000 1.006 25 I CA -0.245 61.136 61.300 0.134 0.000 1.265 25 I CB 1.094 39.188 38.000 0.156 0.000 1.387 25 I HN 0.611 nan 8.210 nan 0.000 0.475 26 E N 3.548 123.862 120.200 0.190 0.000 2.359 26 E HA 0.871 5.220 4.350 -0.001 0.000 0.266 26 E C -0.176 176.623 176.600 0.332 0.000 0.920 26 E CA -0.721 55.854 56.400 0.292 0.000 0.788 26 E CB 3.082 32.935 29.700 0.256 0.000 1.279 26 E HN 0.802 nan 8.360 nan 0.000 0.438 27 G N 1.124 110.153 108.800 0.381 0.000 2.350 27 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.304 27 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.304 27 G C -0.853 174.028 174.900 -0.031 0.000 1.421 27 G CA -0.971 44.279 45.100 0.251 0.000 0.934 27 G HN 0.323 nan 8.290 nan 0.000 0.632 28 N N -0.677 117.907 118.700 -0.194 0.000 2.297 28 N HA 0.207 4.946 4.740 -0.001 0.000 0.232 28 N C 1.073 176.648 175.510 0.108 0.000 1.311 28 N CA -0.300 52.646 53.050 -0.172 0.000 0.897 28 N CB 0.180 38.638 38.487 -0.049 0.000 1.137 28 N HN 0.491 nan 8.380 nan 0.000 0.449 29 I N 0.733 121.437 120.570 0.224 0.000 2.821 29 I HA -0.043 4.126 4.170 -0.001 0.000 0.294 29 I C 1.583 177.796 176.117 0.160 0.000 1.210 29 I CA 0.786 62.241 61.300 0.258 0.000 1.430 29 I CB -0.320 37.881 38.000 0.335 0.000 1.356 29 I HN 0.767 nan 8.210 nan 0.000 0.563 30 G N 4.036 112.916 108.800 0.133 0.000 2.143 30 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.248 30 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.248 30 G C 0.863 175.808 174.900 0.075 0.000 0.991 30 G CA 0.545 45.697 45.100 0.087 0.000 0.689 30 G HN 0.801 nan 8.290 nan 0.000 0.522 31 S N -0.887 114.862 115.700 0.083 0.000 2.527 31 S HA 0.418 4.887 4.470 -0.001 0.000 0.222 31 S C 1.981 176.619 174.600 0.062 0.000 0.985 31 S CA 1.203 59.439 58.200 0.060 0.000 0.921 31 S CB 0.342 63.575 63.200 0.054 0.000 0.772 31 S HN 2.334 nan 8.310 nan 0.000 0.529 32 G N 1.396 110.246 108.800 0.082 0.000 2.145 32 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.176 32 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.176 32 G C 0.523 175.505 174.900 0.136 0.000 1.013 32 G CA 0.160 45.318 45.100 0.097 0.000 0.689 32 G HN 0.483 nan 8.290 nan 0.000 0.506 33 K N -0.460 120.020 120.400 0.132 0.000 2.057 33 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 33 K C 2.576 179.285 176.600 0.182 0.000 1.049 33 K CA 1.834 58.220 56.287 0.166 0.000 0.931 33 K CB -0.234 32.359 32.500 0.154 0.000 0.714 33 K HN 0.336 nan 8.250 nan 0.000 0.440 34 T N 0.794 115.416 114.554 0.114 0.000 2.737 34 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 34 T C 1.963 176.694 174.700 0.052 0.000 1.038 34 T CA 1.767 63.910 62.100 0.071 0.000 1.144 34 T CB -0.434 68.452 68.868 0.029 0.000 0.866 34 T HN 0.256 nan 8.240 nan 0.000 0.434 35 T N 1.215 115.794 114.554 0.041 0.000 2.624 35 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 35 T C 1.604 176.266 174.700 -0.063 0.000 1.041 35 T CA 1.757 63.839 62.100 -0.029 0.000 1.159 35 T CB -0.669 68.211 68.868 0.020 0.000 0.863 35 T HN 0.439 nan 8.240 nan 0.000 0.434 36 Y N 1.323 121.631 120.300 0.015 0.000 2.081 36 Y HA -0.134 4.415 4.550 -0.002 0.000 0.280 36 Y C 2.165 178.205 175.900 0.233 0.000 1.163 36 Y CA 1.244 59.435 58.100 0.151 0.000 1.135 36 Y CB -0.548 38.029 38.460 0.195 0.000 0.970 36 Y HN 0.117 nan 8.280 nan 0.000 0.498 37 L N 0.251 121.637 121.223 0.271 0.000 2.131 37 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 37 L C 1.946 178.928 176.870 0.188 0.000 1.092 37 L CA 1.170 56.163 54.840 0.255 0.000 0.759 37 L CB -0.539 41.614 42.059 0.157 0.000 0.903 37 L HN 0.256 nan 8.230 nan 0.000 0.435 38 N N -0.608 118.094 118.700 0.003 0.000 2.272 38 N HA -0.196 4.543 4.740 -0.001 0.000 0.185 38 N C 1.530 176.971 175.510 -0.115 0.000 1.014 38 N CA 1.129 54.129 53.050 -0.083 0.000 0.870 38 N CB -0.355 38.028 38.487 -0.174 0.000 0.975 38 N HN 0.517 nan 8.380 nan 0.000 0.433 39 H N -1.886 117.141 119.070 -0.071 0.000 2.545 39 H HA 0.035 4.591 4.556 -0.001 0.000 0.282 39 H C 0.605 175.719 175.328 -0.357 0.000 1.020 39 H CA 0.479 56.374 56.048 -0.255 0.000 1.243 39 H CB -0.017 29.504 29.762 -0.401 0.000 1.377 39 H HN 0.196 nan 8.280 nan 0.000 0.581 40 F N -0.132 119.808 119.950 -0.017 0.000 2.727 40 F HA 0.107 4.633 4.527 -0.002 0.000 0.302 40 F C 1.709 177.465 175.800 -0.074 0.000 1.097 40 F CA -0.013 58.008 58.000 0.036 0.000 1.330 40 F CB 0.304 39.366 39.000 0.104 0.000 1.084 40 F HN 0.093 nan 8.300 nan 0.000 0.578 41 E N 1.364 121.570 120.200 0.011 0.000 2.070 41 E HA -0.274 4.075 4.350 -0.001 0.000 0.197 41 E C 2.154 178.680 176.600 -0.123 0.000 1.004 41 E CA 1.879 58.255 56.400 -0.040 0.000 0.805 41 E CB -0.136 29.527 29.700 -0.062 0.000 0.744 41 E HN 0.462 nan 8.360 nan 0.000 0.451 42 K N 0.095 120.302 120.400 -0.323 0.000 2.280 42 K HA -0.162 4.157 4.320 -0.001 0.000 0.202 42 K C 0.948 177.375 176.600 -0.288 0.000 1.047 42 K CA 1.347 57.412 56.287 -0.370 0.000 0.942 42 K CB -0.210 31.990 32.500 -0.501 0.000 0.739 42 K HN 0.340 nan 8.250 nan 0.000 0.457 43 Y N 0.970 121.305 120.300 0.059 0.000 2.532 43 Y HA 0.234 4.783 4.550 -0.001 0.000 0.283 43 Y C 1.740 177.683 175.900 0.073 0.000 1.181 43 Y CA -0.786 57.357 58.100 0.072 0.000 1.256 43 Y CB 0.293 38.819 38.460 0.109 0.000 1.112 43 Y HN -0.120 nan 8.280 nan 0.000 0.521 44 K N 1.220 121.698 120.400 0.131 0.000 2.189 44 K HA -0.249 4.070 4.320 -0.001 0.000 0.207 44 K C 0.674 177.327 176.600 0.088 0.000 1.046 44 K CA 1.583 57.926 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 0.084 118.839 118.700 0.093 0.000 2.463 45 N HA -0.048 4.691 4.740 -0.001 0.000 0.181 45 N C 0.453 176.008 175.510 0.075 0.000 1.078 45 N CA 0.651 53.744 53.050 0.072 0.000 0.902 45 N CB 0.371 38.894 38.487 0.060 0.000 0.970 45 N HN 0.175 nan 8.380 nan 0.000 0.451 46 D N -0.386 120.074 120.400 0.101 0.000 2.474 46 D HA 0.195 4.834 4.640 -0.001 0.000 0.213 46 D C -0.083 176.267 176.300 0.083 0.000 1.120 46 D CA 0.248 54.297 54.000 0.080 0.000 0.836 46 D CB 1.573 42.413 40.800 0.068 0.000 1.019 46 D HN 0.193 nan 8.370 nan 0.000 0.507 47 I N 1.085 121.720 120.570 0.107 0.000 2.466 47 I HA 0.182 4.351 4.170 -0.001 0.000 0.289 47 I C -0.121 176.037 176.117 0.068 0.000 1.026 47 I CA -0.921 60.435 61.300 0.092 0.000 1.078 47 I CB 2.805 40.882 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 2.540 48 C HA 0.391 4.850 4.460 -0.001 0.000 0.377 48 C C 0.138 175.137 174.990 0.014 0.000 1.274 48 C CA -0.298 58.739 59.018 0.030 0.000 1.718 48 C CB -1.391 26.366 27.740 0.027 0.000 2.391 48 C HN 0.588 nan 8.230 nan 0.000 0.565 49 L N 7.481 128.712 121.223 0.012 0.000 2.280 49 L HA 0.479 4.818 4.340 -0.001 0.000 0.287 49 L C -0.351 176.511 176.870 -0.014 0.000 1.023 49 L CA -0.238 54.600 54.840 -0.003 0.000 0.819 49 L CB 1.048 43.120 42.059 0.021 0.000 1.212 49 L HN 0.538 nan 8.230 nan 0.000 0.420 50 L N 4.145 125.351 121.223 -0.029 0.000 2.337 50 L HA 0.447 4.786 4.340 -0.001 0.000 0.269 50 L C 0.214 177.054 176.870 -0.050 0.000 1.018 50 L CA -0.306 54.507 54.840 -0.045 0.000 0.876 50 L CB 1.392 43.414 42.059 -0.061 0.000 1.236 50 L HN 0.598 nan 8.230 nan 0.000 0.436 51 T N -1.879 112.645 114.554 -0.051 0.000 2.942 51 T HA 0.467 4.816 4.350 -0.001 0.000 0.289 51 T C 0.203 174.848 174.700 -0.092 0.000 1.044 51 T CA -0.652 61.420 62.100 -0.047 0.000 1.023 51 T CB 2.000 70.856 68.868 -0.021 0.000 1.123 51 T HN 0.513 nan 8.240 nan 0.000 0.512 52 E N 1.299 121.441 120.200 -0.097 0.000 2.228 52 E HA -0.122 4.227 4.350 -0.001 0.000 0.213 52 E C -1.561 174.863 176.600 -0.294 0.000 1.282 52 E CA 0.634 56.944 56.400 -0.151 0.000 0.707 52 E CB -0.919 28.720 29.700 -0.103 0.000 1.150 52 E HN 0.598 nan 8.360 nan 0.000 0.362 53 P HA -0.163 nan 4.420 nan 0.000 0.225 53 P C 1.422 177.907 177.300 -1.359 0.000 1.148 53 P CA 0.986 63.657 63.100 -0.714 0.000 0.779 53 P CB 0.156 31.499 31.700 -0.595 0.000 0.780 54 V N 0.785 119.998 119.914 -1.168 0.000 2.568 54 V HA -0.209 3.910 4.120 -0.001 0.000 0.253 54 V C 2.348 178.199 176.094 -0.405 0.000 1.072 54 V CA 1.965 63.751 62.300 -0.857 0.000 1.084 54 V CB -0.880 30.806 31.823 -0.227 0.000 0.676 54 V HN 0.002 nan 8.190 nan 0.000 0.469 55 E N 0.185 120.188 120.200 -0.327 0.000 2.110 55 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 55 E C 2.187 178.721 176.600 -0.110 0.000 0.988 55 E CA 1.355 57.661 56.400 -0.157 0.000 0.804 55 E CB -0.247 29.379 29.700 -0.122 0.000 0.745 55 E HN 0.651 nan 8.360 nan 0.000 0.458 56 K N -0.281 120.002 120.400 -0.196 0.000 2.057 56 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 56 K C 1.967 178.726 176.600 0.264 0.000 1.049 56 K CA 1.224 57.516 56.287 0.008 0.000 0.931 56 K CB -0.124 32.370 32.500 -0.010 0.000 0.714 56 K HN 0.187 nan 8.250 nan 0.000 0.440 57 W N 1.085 122.501 121.300 0.193 0.000 2.519 57 W HA 0.019 4.677 4.660 -0.003 0.000 0.266 57 W C 1.415 178.042 176.519 0.179 0.000 1.253 57 W CA 0.362 57.861 57.345 0.256 0.000 1.274 57 W CB -0.501 29.132 29.460 0.288 0.000 1.114 57 W HN 0.065 nan 8.180 nan 0.000 0.596 58 R N 0.049 120.711 120.500 0.269 0.000 2.297 58 R HA -0.010 4.329 4.340 -0.001 0.000 0.197 58 R C 0.234 176.577 176.300 0.071 0.000 0.943 58 R CA 0.352 56.541 56.100 0.148 0.000 1.038 58 R CB -0.177 30.178 30.300 0.091 0.000 0.957 58 R HN -0.133 nan 8.270 nan 0.000 0.484 59 N N 0.151 118.894 118.700 0.071 0.000 2.732 59 N HA 0.051 4.790 4.740 -0.001 0.000 0.247 59 N C -1.858 173.660 175.510 0.013 0.000 1.305 59 N CA -0.229 52.834 53.050 0.022 0.000 0.762 59 N CB 1.356 39.851 38.487 0.013 0.000 1.361 59 N HN -0.241 nan 8.380 nan 0.000 0.545 60 V N 3.831 123.717 119.914 -0.046 0.000 2.294 60 V HA 0.362 4.481 4.120 -0.001 0.000 0.272 60 V C 0.251 176.299 176.094 -0.076 0.000 1.027 60 V CA -0.869 61.364 62.300 -0.112 0.000 0.823 60 V CB 0.592 32.199 31.823 -0.360 0.000 1.030 60 V HN 0.712 nan 8.190 nan 0.000 0.457 61 N N 4.294 122.975 118.700 -0.031 0.000 2.708 61 N HA -0.264 4.475 4.740 -0.001 0.000 0.251 61 N C 1.212 176.708 175.510 -0.025 0.000 1.017 61 N CA 1.195 54.232 53.050 -0.020 0.000 0.742 61 N CB -0.990 37.486 38.487 -0.019 0.000 0.943 61 N HN 1.401 nan 8.380 nan 0.000 0.539 62 G N -2.759 106.026 108.800 -0.025 0.000 2.195 62 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.246 62 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.246 62 G C -0.021 174.853 174.900 -0.043 0.000 0.984 62 G CA 0.191 45.274 45.100 -0.028 0.000 0.633 62 G HN 0.426 nan 8.290 nan 0.000 0.525 63 V N 1.763 121.641 119.914 -0.061 0.000 2.407 63 V HA 0.463 4.582 4.120 -0.001 0.000 0.278 63 V C -0.020 176.018 176.094 -0.094 0.000 1.037 63 V CA -0.557 61.687 62.300 -0.092 0.000 0.900 63 V CB 1.779 33.537 31.823 -0.107 0.000 0.983 63 V HN 0.287 nan 8.190 nan 0.000 0.459 64 D N 4.569 124.905 120.400 -0.107 0.000 2.483 64 D HA 0.194 4.833 4.640 -0.001 0.000 0.220 64 D C 1.035 177.259 176.300 -0.128 0.000 1.173 64 D CA 0.072 54.027 54.000 -0.075 0.000 0.964 64 D CB 0.801 41.563 40.800 -0.064 0.000 1.046 64 D HN 0.475 nan 8.370 nan 0.000 0.517 65 L N 2.828 124.022 121.223 -0.049 0.000 2.083 65 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 65 L C 2.209 179.062 176.870 -0.029 0.000 1.083 65 L CA 0.467 55.297 54.840 -0.016 0.000 0.752 65 L CB -0.212 41.976 42.059 0.214 0.000 0.899 65 L HN 0.382 nan 8.230 nan 0.000 0.433 66 L N 0.559 121.819 121.223 0.061 0.000 2.012 66 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 66 L C 2.496 179.234 176.870 -0.220 0.000 1.073 66 L CA 2.137 56.865 54.840 -0.187 0.000 0.748 66 L CB -0.475 41.668 42.059 0.140 0.000 0.891 66 L HN 0.272 nan 8.230 nan 0.000 0.431 67 E N -0.451 119.695 120.200 -0.091 0.000 2.058 67 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 67 E C 2.128 178.623 176.600 -0.176 0.000 0.997 67 E CA 1.991 58.348 56.400 -0.072 0.000 0.801 67 E CB -0.527 29.124 29.700 -0.081 0.000 0.746 67 E HN 0.561 nan 8.360 nan 0.000 0.450 68 L N 0.246 121.259 121.223 -0.350 0.000 2.079 68 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 68 L C 2.784 179.450 176.870 -0.340 0.000 1.081 68 L CA 1.330 55.828 54.840 -0.571 0.000 0.752 68 L CB -0.548 40.713 42.059 -1.330 0.000 0.896 68 L HN 0.403 nan 8.230 nan 0.000 0.433 69 M N -0.775 118.641 119.600 -0.308 0.000 2.099 69 M HA -0.246 4.233 4.480 -0.001 0.000 0.262 69 M C 2.340 178.489 176.300 -0.251 0.000 1.067 69 M CA 2.038 57.176 55.300 -0.269 0.000 1.124 69 M CB -0.563 31.615 32.600 -0.704 0.000 1.353 69 M HN 0.174 nan 8.290 nan 0.000 0.410 70 Y N 0.455 120.634 120.300 -0.202 0.000 2.274 70 Y HA -0.209 4.340 4.550 -0.002 0.000 0.290 70 Y C 2.428 178.270 175.900 -0.098 0.000 1.145 70 Y CA 1.268 59.277 58.100 -0.152 0.000 1.203 70 Y CB -0.115 38.254 38.460 -0.152 0.000 0.984 70 Y HN 0.288 nan 8.280 nan 0.000 0.533 71 K N -0.892 119.541 120.400 0.055 0.000 2.167 71 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 71 K C 0.081 176.714 176.600 0.055 0.000 1.052 71 K CA 1.231 57.536 56.287 0.031 0.000 0.956 71 K CB 0.228 32.720 32.500 -0.014 0.000 0.735 71 K HN -0.008 nan 8.250 nan 0.000 0.451 72 D N -0.747 119.707 120.400 0.089 0.000 2.735 72 D HA 0.134 4.774 4.640 -0.001 0.000 0.291 72 D C -2.305 174.106 176.300 0.185 0.000 1.205 72 D CA -1.956 52.140 54.000 0.160 0.000 0.777 72 D CB 0.993 41.950 40.800 0.262 0.000 1.234 72 D HN -0.188 nan 8.370 nan 0.000 0.520 73 P HA -0.120 nan 4.420 nan 0.000 0.218 73 P C 1.168 178.520 177.300 0.086 0.000 1.148 73 P CA 0.944 64.092 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 -0.355 120.086 120.400 0.069 0.000 2.283 74 K HA -0.105 4.214 4.320 -0.001 0.000 0.202 74 K C 2.136 178.737 176.600 0.001 0.000 1.048 74 K CA 0.980 57.290 56.287 0.039 0.000 0.948 74 K CB -0.057 32.462 32.500 0.032 0.000 0.742 74 K HN 0.120 nan 8.250 nan 0.000 0.458 75 K N -0.955 119.441 120.400 -0.006 0.000 2.313 75 K HA -0.019 4.300 4.320 -0.001 0.000 0.197 75 K C 0.942 177.354 176.600 -0.313 0.000 1.061 75 K CA 0.330 56.511 56.287 -0.176 0.000 0.980 75 K CB 0.286 32.668 32.500 -0.197 0.000 0.888 75 K HN 0.098 nan 8.250 nan 0.000 0.502 76 W N -0.012 121.287 121.300 -0.002 0.000 3.058 76 W HA 0.332 4.992 4.660 -0.001 0.000 0.306 76 W C 1.778 178.314 176.519 0.028 0.000 1.188 76 W CA 0.142 57.487 57.345 0.002 0.000 1.651 76 W CB 0.542 29.986 29.460 -0.027 0.000 1.051 76 W HN 0.085 nan 8.180 nan 0.000 0.592 77 A N 0.493 123.425 122.820 0.187 0.000 1.908 77 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 77 A C 2.001 179.692 177.584 0.178 0.000 1.181 77 A CA 1.679 53.819 52.037 0.172 0.000 0.627 77 A CB -0.637 18.438 19.000 0.124 0.000 0.818 77 A HN 0.242 nan 8.150 nan 0.000 0.445 78 M N -0.115 119.543 119.600 0.096 0.000 2.064 78 M HA -0.071 4.408 4.480 -0.001 0.000 0.260 78 M C -0.770 175.546 176.300 0.027 0.000 1.073 78 M CA 2.000 57.328 55.300 0.047 0.000 1.124 78 M CB -1.255 31.347 32.600 0.004 0.000 1.326 78 M HN 0.216 nan 8.290 nan 0.000 0.410 79 P HA -0.193 nan 4.420 nan 0.000 0.217 79 P C 1.630 178.998 177.300 0.113 0.000 1.150 79 P CA 1.389 64.516 63.100 0.045 0.000 0.832 79 P CB -0.589 31.139 31.700 0.046 0.000 0.787 80 F N 1.454 121.445 119.950 0.068 0.000 2.075 80 F HA -0.180 4.345 4.527 -0.003 0.000 0.297 80 F C 2.311 178.040 175.800 -0.120 0.000 1.113 80 F CA 1.717 59.718 58.000 0.001 0.000 1.218 80 F CB -0.806 38.182 39.000 -0.019 0.000 0.984 80 F HN -0.212 nan 8.300 nan 0.000 0.472 81 Q N -0.105 119.615 119.800 -0.133 0.000 2.167 81 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 81 Q C 2.560 178.366 176.000 -0.324 0.000 0.970 81 Q CA 1.438 57.076 55.803 -0.275 0.000 0.855 81 Q CB -0.945 27.780 28.738 -0.021 0.000 0.911 81 Q HN 0.489 nan 8.270 nan 0.000 0.438 82 S N -0.246 115.308 115.700 -0.243 0.000 2.368 82 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 82 S C 1.860 176.273 174.600 -0.312 0.000 1.030 82 S CA 0.929 58.945 58.200 -0.307 0.000 0.999 82 S CB -0.247 62.800 63.200 -0.255 0.000 0.844 82 S HN 0.455 nan 8.310 nan 0.000 0.459 83 Y N 1.926 121.992 120.300 -0.390 0.000 2.200 83 Y HA -0.033 4.518 4.550 0.001 0.000 0.290 83 Y C 2.244 177.858 175.900 -0.478 0.000 1.137 83 Y CA 1.342 59.225 58.100 -0.362 0.000 1.163 83 Y CB -0.641 37.655 38.460 -0.273 0.000 0.988 83 Y HN 0.114 nan 8.280 nan 0.000 0.518 84 V N -0.489 118.918 119.914 -0.845 0.000 2.282 84 V HA -0.385 3.734 4.120 -0.001 0.000 0.249 84 V C 2.288 178.071 176.094 -0.518 0.000 1.057 84 V CA 2.528 64.213 62.300 -1.025 0.000 1.032 84 V CB -1.196 29.826 31.823 -1.336 0.000 0.645 84 V HN 0.455 nan 8.190 nan 0.000 0.447 85 T N 0.346 114.650 114.554 -0.416 0.000 2.684 85 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 85 T C 1.877 176.417 174.700 -0.266 0.000 1.036 85 T CA 1.997 63.939 62.100 -0.262 0.000 1.148 85 T CB -0.382 68.304 68.868 -0.303 0.000 0.863 85 T HN 0.332 nan 8.240 nan 0.000 0.436 86 L N 1.683 122.690 121.223 -0.361 0.000 2.017 86 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 86 L C 2.733 179.434 176.870 -0.282 0.000 1.073 86 L CA 2.463 57.108 54.840 -0.325 0.000 0.745 86 L CB -1.339 40.505 42.059 -0.357 0.000 0.894 86 L HN 0.449 nan 8.230 nan 0.000 0.432 87 T N -3.669 110.661 114.554 -0.373 0.000 2.788 87 T HA -0.187 4.162 4.350 -0.001 0.000 0.268 87 T C 1.896 176.530 174.700 -0.110 0.000 1.044 87 T CA 1.433 63.397 62.100 -0.227 0.000 1.139 87 T CB -0.415 68.380 68.868 -0.121 0.000 0.867 87 T HN 0.225 nan 8.240 nan 0.000 0.454 88 M N 0.555 120.102 119.600 -0.089 0.000 2.086 88 M HA 0.124 4.603 4.480 -0.001 0.000 0.261 88 M C 2.318 178.588 176.300 -0.049 0.000 1.067 88 M CA 0.948 56.190 55.300 -0.096 0.000 1.116 88 M CB -1.479 31.094 32.600 -0.045 0.000 1.348 88 M HN 0.260 nan 8.290 nan 0.000 0.407 89 L N 0.756 121.987 121.223 0.014 0.000 2.043 89 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 89 L C 2.475 179.379 176.870 0.058 0.000 1.075 89 L CA 1.934 56.814 54.840 0.067 0.000 0.752 89 L CB -1.108 40.952 42.059 0.002 0.000 0.891 89 L HN 0.426 nan 8.230 nan 0.000 0.432 90 Q N -1.875 117.921 119.800 -0.008 0.000 2.124 90 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 90 Q C 2.288 178.288 176.000 -0.000 0.000 0.977 90 Q CA 1.754 57.561 55.803 0.006 0.000 0.850 90 Q CB -0.155 28.564 28.738 -0.031 0.000 0.901 90 Q HN 0.441 nan 8.270 nan 0.000 0.429 91 S N -0.323 115.340 115.700 -0.060 0.000 2.357 91 S HA -0.121 4.348 4.470 -0.001 0.000 0.221 91 S C 1.687 176.238 174.600 -0.082 0.000 1.031 91 S CA 0.685 58.825 58.200 -0.101 0.000 0.982 91 S CB -0.237 62.853 63.200 -0.182 0.000 0.853 91 S HN 0.428 nan 8.310 nan 0.000 0.458 92 H N 1.323 120.379 119.070 -0.022 0.000 2.390 92 H HA -0.075 4.481 4.556 -0.001 0.000 0.298 92 H C 2.417 177.738 175.328 -0.011 0.000 1.106 92 H CA 1.902 57.932 56.048 -0.030 0.000 1.297 92 H CB -0.678 29.044 29.762 -0.068 0.000 1.375 92 H HN 0.560 nan 8.280 nan 0.000 0.509 93 T N -1.998 112.637 114.554 0.136 0.000 3.086 93 T HA 0.467 4.816 4.350 -0.001 0.000 0.250 93 T C 0.940 175.673 174.700 0.056 0.000 1.074 93 T CA 0.176 62.330 62.100 0.090 0.000 0.988 93 T CB -0.055 68.920 68.868 0.179 0.000 0.988 93 T HN 0.353 nan 8.240 nan 0.000 0.530 94 A N 3.209 126.059 122.820 0.051 0.000 2.540 94 A HA 0.496 4.815 4.320 -0.001 0.000 0.239 94 A C -2.338 175.259 177.584 0.022 0.000 1.061 94 A CA -1.063 50.995 52.037 0.036 0.000 0.758 94 A CB -0.255 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 0.431 nan 4.420 nan 0.000 0.275 95 P C -0.228 177.082 177.300 0.016 0.000 1.228 95 P CA 0.047 63.153 63.100 0.010 0.000 0.786 95 P CB 1.240 32.947 31.700 0.012 0.000 0.927 96 T N 1.239 115.803 114.554 0.016 0.000 2.942 96 T HA 0.258 4.607 4.350 -0.001 0.000 0.327 96 T C 0.450 175.163 174.700 0.022 0.000 1.360 96 T CA -0.577 61.536 62.100 0.021 0.000 1.055 96 T CB 0.599 69.483 68.868 0.026 0.000 1.261 96 T HN 0.151 nan 8.240 nan 0.000 0.485 97 N N 1.536 120.250 118.700 0.023 0.000 2.424 97 N HA 0.111 4.850 4.740 -0.001 0.000 0.178 97 N C 0.199 175.726 175.510 0.029 0.000 1.060 97 N CA 0.257 53.321 53.050 0.023 0.000 0.901 97 N CB 0.156 38.655 38.487 0.020 0.000 0.979 97 N HN 0.457 nan 8.380 nan 0.000 0.451 98 K N 1.000 121.420 120.400 0.034 0.000 2.336 98 K HA 0.043 4.362 4.320 -0.001 0.000 0.262 98 K C 1.056 177.684 176.600 0.047 0.000 0.992 98 K CA 0.429 56.740 56.287 0.040 0.000 0.927 98 K CB 0.759 33.286 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 0.049 0.000 2.367 99 K HA 0.124 4.443 4.320 -0.001 0.000 0.194 99 K C -0.481 176.170 176.600 0.084 0.000 1.027 99 K CA 0.004 56.325 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 0.201 nan 8.250 nan 0.000 0.529 100 L N 0.556 121.829 121.223 0.085 0.000 2.455 100 L HA 0.358 4.697 4.340 -0.001 0.000 0.264 100 L C -1.750 175.173 176.870 0.090 0.000 0.968 100 L CA -0.542 54.369 54.840 0.117 0.000 0.827 100 L CB 1.835 43.949 42.059 0.092 0.000 1.317 100 L HN -0.241 nan 8.230 nan 0.000 0.407 101 K N 5.517 125.976 120.400 0.098 0.000 2.345 101 K HA 0.680 4.999 4.320 -0.001 0.000 0.255 101 K C -1.650 174.967 176.600 0.028 0.000 0.934 101 K CA -0.542 55.776 56.287 0.051 0.000 0.801 101 K CB 1.242 33.772 32.500 0.050 0.000 1.137 101 K HN 0.696 nan 8.250 nan 0.000 0.424 102 I N 4.880 125.436 120.570 -0.023 0.000 2.436 102 I HA 0.364 4.533 4.170 -0.001 0.000 0.289 102 I C -0.510 175.583 176.117 -0.040 0.000 1.010 102 I CA -0.767 60.496 61.300 -0.061 0.000 1.098 102 I CB 1.952 39.821 38.000 -0.219 0.000 1.266 102 I HN 0.506 nan 8.210 nan 0.000 0.434 103 M N 4.863 124.457 119.600 -0.010 0.000 2.393 103 M HA 0.320 4.799 4.480 -0.001 0.000 0.316 103 M C -0.344 175.972 176.300 0.027 0.000 1.087 103 M CA -0.568 54.724 55.300 -0.014 0.000 0.937 103 M CB 2.461 35.032 32.600 -0.048 0.000 1.668 103 M HN 0.501 nan 8.290 nan 0.000 0.438 104 E N 4.454 124.667 120.200 0.022 0.000 2.257 104 E HA 0.192 4.541 4.350 -0.001 0.000 0.278 104 E C -0.458 176.190 176.600 0.080 0.000 1.049 104 E CA -0.018 56.421 56.400 0.065 0.000 0.876 104 E CB 0.531 30.256 29.700 0.041 0.000 1.035 104 E HN 0.475 nan 8.360 nan 0.000 0.419 105 R N 1.137 121.732 120.500 0.160 0.000 3.876 105 R HA -0.167 4.172 4.340 -0.001 0.000 0.488 105 R C -1.031 175.373 176.300 0.175 0.000 0.241 105 R CA 0.991 57.222 56.100 0.219 0.000 1.529 105 R CB -1.786 28.655 30.300 0.236 0.000 1.077 105 R HN 0.917 nan 8.270 nan 0.000 0.529 106 S N -1.780 114.043 115.700 0.206 0.000 2.611 106 S HA 0.426 4.895 4.470 -0.001 0.000 0.268 106 S C 0.698 175.355 174.600 0.094 0.000 1.156 106 S CA -0.375 57.965 58.200 0.233 0.000 0.817 106 S CB 1.371 64.850 63.200 0.464 0.000 1.122 106 S HN 0.730 nan 8.310 nan 0.000 0.466 107 I N 0.380 120.968 120.570 0.029 0.000 2.423 107 I HA -0.103 4.066 4.170 -0.001 0.000 0.254 107 I C 1.479 177.258 176.117 -0.564 0.000 1.151 107 I CA 1.465 62.586 61.300 -0.298 0.000 1.421 107 I CB -0.235 37.532 38.000 -0.388 0.000 1.079 107 I HN 0.705 nan 8.210 nan 0.000 0.431 108 F N 0.670 120.454 119.950 -0.277 0.000 2.113 108 F HA -0.227 4.299 4.527 -0.001 0.000 0.297 108 F C 2.869 178.116 175.800 -0.922 0.000 1.103 108 F CA 1.395 58.980 58.000 -0.690 0.000 1.248 108 F CB -0.854 37.961 39.000 -0.307 0.000 0.999 108 F HN 0.148 nan 8.300 nan 0.000 0.475 109 S N 0.480 115.987 115.700 -0.323 0.000 2.406 109 S HA -0.082 4.388 4.470 -0.001 0.000 0.228 109 S C 2.187 176.774 174.600 -0.022 0.000 1.020 109 S CA 0.576 58.646 58.200 -0.216 0.000 0.965 109 S CB -0.938 62.443 63.200 0.302 0.000 0.798 109 S HN 0.291 nan 8.310 nan 0.000 0.488 110 A N 2.701 125.489 122.820 -0.052 0.000 1.883 110 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 110 A C 2.329 179.842 177.584 -0.119 0.000 1.186 110 A CA 1.744 53.765 52.037 -0.026 0.000 0.624 110 A CB -0.738 18.186 19.000 -0.127 0.000 0.822 110 A HN 0.561 nan 8.150 nan 0.000 0.444 111 R N -1.757 118.439 120.500 -0.505 0.000 2.057 111 R HA -0.090 4.249 4.340 -0.001 0.000 0.229 111 R C 2.006 178.038 176.300 -0.446 0.000 1.136 111 R CA 1.734 57.379 56.100 -0.759 0.000 0.952 111 R CB -0.413 28.931 30.300 -1.593 0.000 0.848 111 R HN 0.648 nan 8.270 nan 0.000 0.430 112 Y N -0.888 119.145 120.300 -0.445 0.000 2.457 112 Y HA -0.108 4.441 4.550 -0.001 0.000 0.292 112 Y C 2.294 177.999 175.900 -0.326 0.000 1.125 112 Y CA 0.134 57.974 58.100 -0.433 0.000 1.254 112 Y CB 0.277 38.285 38.460 -0.754 0.000 1.012 112 Y HN 0.206 nan 8.280 nan 0.000 0.555 113 C N -1.782 117.396 119.300 -0.203 0.000 2.508 113 C HA 0.098 4.557 4.460 -0.001 0.000 0.303 113 C C 2.257 177.086 174.990 -0.269 0.000 1.496 113 C CA -0.224 58.617 59.018 -0.295 0.000 2.041 113 C CB -1.087 26.319 27.740 -0.557 0.000 2.011 113 C HN 0.357 nan 8.230 nan 0.000 0.655 114 F N 1.603 121.539 119.950 -0.024 0.000 2.098 114 F HA -0.075 4.452 4.527 -0.001 0.000 0.294 114 F C 2.465 178.312 175.800 0.079 0.000 1.107 114 F CA 1.394 59.425 58.000 0.052 0.000 1.234 114 F CB -1.126 37.925 39.000 0.085 0.000 1.002 114 F HN -0.064 nan 8.300 nan 0.000 0.472 115 V N 0.100 120.156 119.914 0.237 0.000 2.343 115 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 115 V C 2.372 178.597 176.094 0.218 0.000 1.051 115 V CA 2.213 64.656 62.300 0.239 0.000 1.036 115 V CB -0.574 31.403 31.823 0.257 0.000 0.654 115 V HN 0.265 nan 8.190 nan 0.000 0.451 116 E N 1.012 121.300 120.200 0.146 0.000 2.077 116 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 116 E C 1.949 178.561 176.600 0.020 0.000 0.989 116 E CA 1.874 58.323 56.400 0.083 0.000 0.800 116 E CB -0.503 29.230 29.700 0.055 0.000 0.746 116 E HN 0.592 nan 8.360 nan 0.000 0.452 117 N N -0.710 117.996 118.700 0.011 0.000 2.166 117 N HA -0.094 4.645 4.740 -0.001 0.000 0.186 117 N C 1.656 177.221 175.510 0.093 0.000 1.019 117 N CA 1.505 54.561 53.050 0.010 0.000 0.856 117 N CB -0.088 38.350 38.487 -0.082 0.000 0.993 117 N HN 0.228 nan 8.380 nan 0.000 0.426 118 M N -0.421 119.267 119.600 0.146 0.000 2.229 118 M HA -0.060 4.420 4.480 -0.001 0.000 0.264 118 M C 2.211 178.572 176.300 0.102 0.000 1.063 118 M CA 0.960 56.362 55.300 0.170 0.000 1.114 118 M CB -0.089 32.637 32.600 0.210 0.000 1.387 118 M HN 0.127 nan 8.290 nan 0.000 0.420 119 R N 0.586 121.118 120.500 0.053 0.000 2.073 119 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 119 R C 2.147 178.406 176.300 -0.068 0.000 1.134 119 R CA 1.683 57.739 56.100 -0.073 0.000 0.952 119 R CB -0.096 29.986 30.300 -0.362 0.000 0.850 119 R HN 0.301 nan 8.270 nan 0.000 0.433 120 R N 0.405 120.876 120.500 -0.049 0.000 2.096 120 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 120 R C 1.858 178.167 176.300 0.015 0.000 1.127 120 R CA 1.830 57.914 56.100 -0.026 0.000 0.968 120 R CB -0.440 29.851 30.300 -0.015 0.000 0.861 120 R HN 0.626 nan 8.270 nan 0.000 0.440 121 N N -0.801 117.931 118.700 0.054 0.000 2.398 121 N HA 0.003 4.742 4.740 -0.001 0.000 0.188 121 N C 0.775 176.322 175.510 0.063 0.000 1.122 121 N CA 0.504 53.600 53.050 0.077 0.000 0.866 121 N CB 0.774 39.342 38.487 0.136 0.000 0.970 121 N HN 0.205 nan 8.380 nan 0.000 0.462 122 G N 0.182 109.010 108.800 0.046 0.000 2.176 122 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.253 122 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.253 122 G C 0.873 175.805 174.900 0.053 0.000 0.979 122 G CA 0.414 45.537 45.100 0.039 0.000 0.641 122 G HN 0.391 nan 8.290 nan 0.000 0.530 123 S N -0.525 115.219 115.700 0.074 0.000 2.383 123 S HA 0.170 4.639 4.470 -0.001 0.000 0.227 123 S C 1.122 175.769 174.600 0.078 0.000 1.026 123 S CA 0.688 58.935 58.200 0.079 0.000 0.981 123 S CB 0.018 63.279 63.200 0.102 0.000 0.818 123 S HN 0.490 nan 8.310 nan 0.000 0.472 124 L N 2.741 124.018 121.223 0.090 0.000 2.265 124 L HA 0.305 4.645 4.340 -0.001 0.000 0.289 124 L C 0.167 177.086 176.870 0.081 0.000 1.033 124 L CA -0.620 54.280 54.840 0.100 0.000 0.814 124 L CB 0.897 43.051 42.059 0.158 0.000 1.203 124 L HN 0.108 nan 8.230 nan 0.000 0.423 125 E N 2.425 122.666 120.200 0.067 0.000 2.422 125 E HA -0.080 4.269 4.350 -0.001 0.000 0.260 125 E C 0.563 177.219 176.600 0.093 0.000 1.108 125 E CA -0.081 56.354 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 1.607 121.455 119.800 0.080 0.000 2.077 126 Q HA -0.188 4.151 4.340 -0.001 0.000 0.206 126 Q C 1.833 177.927 176.000 0.157 0.000 0.989 126 Q CA 2.130 58.007 55.803 0.123 0.000 0.853 126 Q CB -0.436 28.351 28.738 0.081 0.000 0.907 126 Q HN 0.771 nan 8.270 nan 0.000 0.418 127 G N 0.267 109.123 108.800 0.093 0.000 2.432 127 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.219 127 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.219 127 G C 1.318 176.260 174.900 0.069 0.000 1.135 127 G CA 0.835 45.976 45.100 0.068 0.000 0.767 127 G HN 0.297 nan 8.290 nan 0.000 0.550 128 M N -1.181 118.472 119.600 0.087 0.000 2.193 128 M HA 0.087 4.566 4.480 -0.001 0.000 0.265 128 M C 2.318 178.689 176.300 0.118 0.000 1.071 128 M CA 0.954 56.302 55.300 0.081 0.000 1.140 128 M CB -0.283 32.363 32.600 0.076 0.000 1.369 128 M HN 0.301 nan 8.290 nan 0.000 0.423 129 Y N 1.775 122.104 120.300 0.047 0.000 2.145 129 Y HA -0.257 4.292 4.550 -0.002 0.000 0.286 129 Y C 2.076 178.018 175.900 0.070 0.000 1.145 129 Y CA 1.743 59.882 58.100 0.066 0.000 1.148 129 Y CB -0.429 38.068 38.460 0.063 0.000 0.981 129 Y HN 0.257 nan 8.280 nan 0.000 0.507 130 N N -0.469 118.228 118.700 -0.005 0.000 2.120 130 N HA -0.159 4.580 4.740 -0.001 0.000 0.188 130 N C 1.766 177.213 175.510 -0.104 0.000 1.024 130 N CA 1.978 54.967 53.050 -0.101 0.000 0.852 130 N CB -0.815 37.684 38.487 0.019 0.000 1.003 130 N HN 0.403 nan 8.380 nan 0.000 0.424 131 T N 2.392 116.925 114.554 -0.035 0.000 2.684 131 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 131 T C 2.217 176.940 174.700 0.039 0.000 1.036 131 T CA 0.789 62.892 62.100 0.006 0.000 1.148 131 T CB -0.340 68.556 68.868 0.048 0.000 0.863 131 T HN 0.133 nan 8.240 nan 0.000 0.436 132 L N 0.748 121.955 121.223 -0.027 0.000 2.042 132 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 132 L C 2.946 179.729 176.870 -0.145 0.000 1.076 132 L CA 1.230 55.999 54.840 -0.119 0.000 0.749 132 L CB -0.548 41.465 42.059 -0.077 0.000 0.893 132 L HN 0.165 nan 8.230 nan 0.000 0.432 133 E N -0.060 120.054 120.200 -0.144 0.000 2.077 133 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 133 E C 2.174 178.773 176.600 -0.001 0.000 0.989 133 E CA 0.914 57.279 56.400 -0.059 0.000 0.800 133 E CB -0.089 29.422 29.700 -0.315 0.000 0.746 133 E HN 0.421 nan 8.360 nan 0.000 0.452 134 E N -0.265 119.897 120.200 -0.064 0.000 2.110 134 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 134 E C 1.926 178.475 176.600 -0.085 0.000 0.988 134 E CA 0.582 56.931 56.400 -0.084 0.000 0.804 134 E CB -0.419 29.189 29.700 -0.153 0.000 0.745 134 E HN 0.393 nan 8.360 nan 0.000 0.458 135 W N 0.290 121.502 121.300 -0.148 0.000 2.355 135 W HA -0.177 4.483 4.660 -0.000 0.000 0.309 135 W C 2.193 178.646 176.519 -0.111 0.000 1.206 135 W CA 1.093 58.341 57.345 -0.162 0.000 1.284 135 W CB -0.676 28.583 29.460 -0.335 0.000 1.145 135 W HN 0.168 nan 8.180 nan 0.000 0.502 136 Y N 0.304 120.717 120.300 0.188 0.000 2.165 136 Y HA -0.283 4.266 4.550 -0.001 0.000 0.286 136 Y C 2.304 178.237 175.900 0.055 0.000 1.155 136 Y CA 1.517 59.654 58.100 0.061 0.000 1.164 136 Y CB -0.526 37.908 38.460 -0.043 0.000 0.978 136 Y HN -0.115 nan 8.280 nan 0.000 0.513 137 K N -0.671 119.846 120.400 0.195 0.000 2.057 137 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 137 K C 1.867 178.535 176.600 0.114 0.000 1.050 137 K CA 1.561 57.922 56.287 0.122 0.000 0.935 137 K CB -0.428 32.119 32.500 0.079 0.000 0.715 137 K HN 0.204 nan 8.250 nan 0.000 0.439 138 F N 1.824 121.758 119.950 -0.027 0.000 2.171 138 F HA -0.126 4.400 4.527 -0.002 0.000 0.300 138 F C 1.794 177.611 175.800 0.029 0.000 1.090 138 F CA 1.129 59.098 58.000 -0.053 0.000 1.293 138 F CB -0.092 38.792 39.000 -0.195 0.000 1.013 138 F HN -0.109 nan 8.300 nan 0.000 0.486 139 I N 0.267 120.882 120.570 0.075 0.000 2.226 139 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 139 I C 2.265 178.337 176.117 -0.076 0.000 1.100 139 I CA 1.577 62.877 61.300 0.000 0.000 1.374 139 I CB -0.532 37.548 38.000 0.133 0.000 1.057 139 I HN 0.152 nan 8.210 nan 0.000 0.413 140 E N 0.596 120.787 120.200 -0.015 0.000 2.097 140 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 140 E C 1.974 178.540 176.600 -0.057 0.000 1.000 140 E CA 1.526 57.922 56.400 -0.007 0.000 0.804 140 E CB -0.086 29.639 29.700 0.042 0.000 0.740 140 E HN 0.556 nan 8.360 nan 0.000 0.454 141 E N -0.389 119.731 120.200 -0.133 0.000 2.285 141 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 141 E C 1.877 178.344 176.600 -0.222 0.000 0.997 141 E CA 1.111 57.417 56.400 -0.157 0.000 0.845 141 E CB 0.274 29.880 29.700 -0.157 0.000 0.782 141 E HN 0.175 nan 8.360 nan 0.000 0.491 142 S N -0.546 114.950 115.700 -0.341 0.000 2.593 142 S HA 0.184 4.653 4.470 -0.001 0.000 0.235 142 S C 0.547 175.089 174.600 -0.097 0.000 1.059 142 S CA -0.450 57.559 58.200 -0.318 0.000 0.953 142 S CB 0.646 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 2.917 123.454 120.570 -0.055 0.000 2.465 143 I HA 0.398 4.567 4.170 -0.001 0.000 0.291 143 I C -0.622 175.533 176.117 0.063 0.000 1.014 143 I CA -0.544 60.800 61.300 0.073 0.000 1.093 143 I CB 1.309 39.357 38.000 0.080 0.000 1.267 143 I HN 0.273 nan 8.210 nan 0.000 0.431 144 H N 5.724 124.797 119.070 0.005 0.000 2.690 144 H HA 0.437 4.993 4.556 -0.001 0.000 0.314 144 H C -1.131 174.175 175.328 -0.037 0.000 1.069 144 H CA -0.019 56.015 56.048 -0.023 0.000 1.436 144 H CB 0.993 30.731 29.762 -0.039 0.000 1.462 144 H HN 0.279 nan 8.280 nan 0.000 0.511 145 V N 6.404 125.957 119.914 -0.602 0.000 2.284 145 V HA 0.102 4.221 4.120 -0.001 0.000 0.274 145 V C -0.124 175.623 176.094 -0.577 0.000 1.023 145 V CA -0.886 61.096 62.300 -0.529 0.000 0.808 145 V CB 0.759 32.279 31.823 -0.505 0.000 1.035 145 V HN 0.760 nan 8.190 nan 0.000 0.445 146 Q N 3.561 123.069 119.800 -0.487 0.000 2.271 146 Q HA 0.532 4.872 4.340 -0.001 0.000 0.273 146 Q C -0.121 175.835 176.000 -0.073 0.000 1.051 146 Q CA 0.421 56.098 55.803 -0.211 0.000 0.901 146 Q CB 0.994 29.731 28.738 -0.002 0.000 1.174 146 Q HN 0.917 nan 8.270 nan 0.000 0.385 147 A N 4.837 127.614 122.820 -0.072 0.000 2.530 147 A HA 0.356 4.675 4.320 -0.001 0.000 0.279 147 A C -0.592 176.900 177.584 -0.153 0.000 1.109 147 A CA -0.668 51.344 52.037 -0.041 0.000 0.763 147 A CB 0.890 19.936 19.000 0.077 0.000 1.257 147 A HN 0.855 nan 8.150 nan 0.000 0.424 148 D N 0.892 121.105 120.400 -0.311 0.000 2.394 148 D HA 0.161 4.800 4.640 -0.001 0.000 0.226 148 D C -0.128 175.997 176.300 -0.292 0.000 0.990 148 D CA 0.816 54.529 54.000 -0.478 0.000 0.902 148 D CB 0.646 40.668 40.800 -1.295 0.000 1.038 148 D HN 0.415 nan 8.370 nan 0.000 0.499 149 L N 0.807 121.904 121.223 -0.211 0.000 2.455 149 L HA 0.439 4.778 4.340 -0.001 0.000 0.264 149 L C -1.728 175.137 176.870 -0.007 0.000 0.968 149 L CA -0.579 54.241 54.840 -0.035 0.000 0.827 149 L CB 2.545 44.669 42.059 0.110 0.000 1.317 149 L HN -0.221 nan 8.230 nan 0.000 0.407 150 I N 5.329 125.889 120.570 -0.018 0.000 2.378 150 I HA 0.434 4.603 4.170 -0.001 0.000 0.291 150 I C -0.581 175.537 176.117 0.001 0.000 0.992 150 I CA -0.457 60.832 61.300 -0.017 0.000 1.154 150 I CB 1.681 39.609 38.000 -0.121 0.000 1.315 150 I HN 0.465 nan 8.210 nan 0.000 0.448 151 I N 6.539 127.131 120.570 0.035 0.000 2.312 151 I HA 0.147 4.316 4.170 -0.001 0.000 0.290 151 I C -0.873 175.275 176.117 0.051 0.000 1.008 151 I CA -0.652 60.662 61.300 0.024 0.000 1.226 151 I CB 0.767 38.768 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 0.410 4.959 4.550 -0.002 0.000 0.345 152 Y C -0.497 175.339 175.900 -0.106 0.000 0.970 152 Y CA -1.475 56.558 58.100 -0.111 0.000 1.204 152 Y CB 0.644 39.016 38.460 -0.146 0.000 1.122 152 Y HN 0.374 nan 8.280 nan 0.000 0.514 153 L N 7.984 129.188 121.223 -0.032 0.000 2.401 153 L HA 0.338 4.677 4.340 -0.001 0.000 0.283 153 L C 0.564 177.216 176.870 -0.363 0.000 1.151 153 L CA -0.106 54.613 54.840 -0.202 0.000 0.942 153 L CB 0.001 41.997 42.059 -0.106 0.000 1.283 153 L HN 0.492 nan 8.230 nan 0.000 0.442 154 R N 2.743 122.854 120.500 -0.648 0.000 2.298 154 R HA 0.357 4.697 4.340 -0.001 0.000 0.310 154 R C -0.175 175.979 176.300 -0.243 0.000 1.068 154 R CA -0.049 55.626 56.100 -0.708 0.000 0.957 154 R CB 0.807 30.637 30.300 -0.784 0.000 1.003 154 R HN 0.659 nan 8.270 nan 0.000 0.454 155 T N 0.076 114.578 114.554 -0.086 0.000 2.865 155 T HA 0.397 4.746 4.350 -0.001 0.000 0.294 155 T C -0.265 174.398 174.700 -0.061 0.000 1.119 155 T CA -0.960 61.114 62.100 -0.042 0.000 1.007 155 T CB 1.564 70.422 68.868 -0.016 0.000 1.225 155 T HN 0.519 nan 8.240 nan 0.000 0.515 156 S N 0.409 116.044 115.700 -0.110 0.000 2.586 156 S HA 0.429 4.898 4.470 -0.001 0.000 0.274 156 S C -1.942 172.552 174.600 -0.176 0.000 1.281 156 S CA -1.214 56.853 58.200 -0.222 0.000 1.035 156 S CB 0.822 63.944 63.200 -0.131 0.000 0.962 156 S HN 0.508 nan 8.310 nan 0.000 0.512 157 P HA -0.106 nan 4.420 nan 0.000 0.217 157 P C 0.864 178.176 177.300 0.020 0.000 1.148 157 P CA 1.254 64.308 63.100 -0.076 0.000 0.828 157 P CB 0.012 31.666 31.700 -0.078 0.000 0.783 158 E N -0.826 119.367 120.200 -0.012 0.000 2.072 158 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 158 E C 2.011 178.660 176.600 0.082 0.000 0.985 158 E CA 0.885 57.304 56.400 0.032 0.000 0.801 158 E CB -1.088 28.606 29.700 -0.010 0.000 0.750 158 E HN 0.030 nan 8.360 nan 0.000 0.452 159 V N 1.152 121.089 119.914 0.038 0.000 2.307 159 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 159 V C 2.261 178.394 176.094 0.065 0.000 1.045 159 V CA 1.773 64.099 62.300 0.044 0.000 1.024 159 V CB -0.844 30.987 31.823 0.013 0.000 0.651 159 V HN 0.365 nan 8.190 nan 0.000 0.449 160 A N -0.821 122.038 122.820 0.066 0.000 1.908 160 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 160 A C 2.168 179.814 177.584 0.104 0.000 1.181 160 A CA 2.311 54.396 52.037 0.081 0.000 0.627 160 A CB -0.881 18.172 19.000 0.087 0.000 0.818 160 A HN 0.651 nan 8.150 nan 0.000 0.445 161 Y N 0.533 120.851 120.300 0.030 0.000 2.165 161 Y HA -0.241 4.309 4.550 -0.001 0.000 0.286 161 Y C 2.409 178.324 175.900 0.026 0.000 1.155 161 Y CA 2.427 60.548 58.100 0.035 0.000 1.164 161 Y CB -0.183 38.293 38.460 0.027 0.000 0.978 161 Y HN 0.435 nan 8.280 nan 0.000 0.513 162 E N 0.441 120.718 120.200 0.129 0.000 2.077 162 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 162 E C 2.192 178.775 176.600 -0.029 0.000 0.989 162 E CA 1.663 58.093 56.400 0.050 0.000 0.800 162 E CB -0.226 29.524 29.700 0.085 0.000 0.746 162 E HN 0.446 nan 8.360 nan 0.000 0.452 163 R N -0.089 120.406 120.500 -0.009 0.000 2.096 163 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 163 R C 2.572 178.845 176.300 -0.044 0.000 1.127 163 R CA 1.542 57.636 56.100 -0.012 0.000 0.968 163 R CB -0.502 29.808 30.300 0.017 0.000 0.861 163 R HN 0.299 nan 8.270 nan 0.000 0.440 164 I N 0.470 120.990 120.570 -0.084 0.000 2.286 164 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 164 I C 2.878 178.894 176.117 -0.168 0.000 1.115 164 I CA 1.136 62.367 61.300 -0.115 0.000 1.392 164 I CB -0.293 37.621 38.000 -0.145 0.000 1.065 164 I HN 0.148 nan 8.210 nan 0.000 0.418 165 R N 0.939 121.289 120.500 -0.250 0.000 2.073 165 R HA -0.196 4.143 4.340 -0.001 0.000 0.234 165 R C 2.246 178.486 176.300 -0.100 0.000 1.134 165 R CA 1.724 57.699 56.100 -0.209 0.000 0.952 165 R CB -0.252 29.916 30.300 -0.220 0.000 0.850 165 R HN 0.448 nan 8.270 nan 0.000 0.433 166 Q N -0.142 119.617 119.800 -0.069 0.000 2.061 166 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 166 Q C 2.293 178.273 176.000 -0.033 0.000 0.984 166 Q CA 1.936 57.717 55.803 -0.036 0.000 0.846 166 Q CB -0.243 28.483 28.738 -0.019 0.000 0.902 166 Q HN 0.324 nan 8.270 nan 0.000 0.421 167 R N 0.360 120.839 120.500 -0.035 0.000 2.092 167 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 167 R C 0.660 176.942 176.300 -0.030 0.000 1.119 167 R CA 1.046 57.131 56.100 -0.025 0.000 0.970 167 R CB -0.146 30.145 30.300 -0.014 0.000 0.864 167 R HN 0.197 nan 8.270 nan 0.000 0.440 168 A N 1.124 123.916 122.820 -0.047 0.000 2.739 168 A HA -0.211 4.108 4.320 -0.001 0.000 0.296 168 A C -0.432 177.130 177.584 -0.037 0.000 1.488 168 A CA 0.970 52.977 52.037 -0.050 0.000 0.746 168 A CB -1.877 17.099 19.000 -0.040 0.000 1.047 168 A HN 0.532 nan 8.150 nan 0.000 0.477 169 R N 0.450 120.932 120.500 -0.030 0.000 2.484 169 R HA 0.187 4.526 4.340 -0.001 0.000 0.293 169 R C 1.872 178.154 176.300 -0.030 0.000 1.023 169 R CA 0.479 56.570 56.100 -0.015 0.000 1.037 169 R CB 0.365 30.672 30.300 0.012 0.000 0.951 169 R HN 0.959 nan 8.270 nan 0.000 0.418 170 S N 2.561 118.247 115.700 -0.024 0.000 2.383 170 S HA -0.211 4.258 4.470 -0.001 0.000 0.229 170 S C 1.234 175.808 174.600 -0.042 0.000 1.030 170 S CA 1.278 59.458 58.200 -0.033 0.000 1.002 170 S CB -0.058 63.128 63.200 -0.024 0.000 0.829 170 S HN 0.624 nan 8.310 nan 0.000 0.467 171 E N 1.670 121.861 120.200 -0.014 0.000 2.153 171 E HA -0.062 4.287 4.350 -0.001 0.000 0.194 171 E C 1.700 178.222 176.600 -0.131 0.000 0.988 171 E CA 1.290 57.697 56.400 0.011 0.000 0.811 171 E CB -0.233 29.540 29.700 0.121 0.000 0.746 171 E HN 0.744 nan 8.360 nan 0.000 0.466 172 E N -0.083 120.020 120.200 -0.161 0.000 2.437 172 E HA 0.024 4.373 4.350 -0.001 0.000 0.189 172 E C 1.130 177.569 176.600 -0.268 0.000 1.054 172 E CA 0.283 56.494 56.400 -0.315 0.000 0.874 172 E CB 0.296 29.915 29.700 -0.135 0.000 1.011 172 E HN 0.209 nan 8.360 nan 0.000 0.474 173 S N -0.829 114.752 115.700 -0.198 0.000 2.481 173 S HA -0.090 4.379 4.470 -0.001 0.000 0.231 173 S C 1.647 176.173 174.600 -0.123 0.000 0.996 173 S CA 0.260 58.379 58.200 -0.135 0.000 0.942 173 S CB -0.073 63.075 63.200 -0.088 0.000 0.768 173 S HN 0.296 nan 8.310 nan 0.000 0.520 174 C N 1.574 120.767 119.300 -0.179 0.000 2.974 174 C HA 0.465 4.924 4.460 -0.001 0.000 0.282 174 C C 0.667 175.577 174.990 -0.133 0.000 1.292 174 C CA -0.762 58.181 59.018 -0.126 0.000 1.710 174 C CB -0.980 26.692 27.740 -0.114 0.000 2.036 174 C HN 0.390 nan 8.230 nan 0.000 0.629 175 V N 5.027 124.826 119.914 -0.193 0.000 2.425 175 V HA 0.135 4.254 4.120 -0.001 0.000 0.276 175 V C -1.641 174.528 176.094 0.126 0.000 1.017 175 V CA -0.288 61.941 62.300 -0.117 0.000 1.062 175 V CB -0.032 31.715 31.823 -0.126 0.000 0.997 175 V HN 0.371 nan 8.190 nan 0.000 0.476 176 P HA 0.163 nan 4.420 nan 0.000 0.276 176 P C 0.690 178.140 177.300 0.250 0.000 1.244 176 P CA -0.629 62.584 63.100 0.187 0.000 0.801 176 P CB 1.216 32.980 31.700 0.107 0.000 1.006 177 L N 2.244 123.527 121.223 0.100 0.000 2.079 177 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 177 L C 2.311 179.236 176.870 0.092 0.000 1.081 177 L CA 1.976 56.836 54.840 0.035 0.000 0.752 177 L CB -0.995 40.912 42.059 -0.253 0.000 0.896 177 L HN 0.372 nan 8.230 nan 0.000 0.433 178 K N -1.679 118.773 120.400 0.087 0.000 2.074 178 K HA -0.296 4.024 4.320 -0.001 0.000 0.209 178 K C 2.231 178.937 176.600 0.177 0.000 1.048 178 K CA 2.087 58.439 56.287 0.108 0.000 0.926 178 K CB -0.480 32.077 32.500 0.096 0.000 0.713 178 K HN 0.433 nan 8.250 nan 0.000 0.444 179 Y N 1.346 121.702 120.300 0.094 0.000 2.165 179 Y HA -0.202 4.347 4.550 -0.001 0.000 0.286 179 Y C 1.744 177.722 175.900 0.130 0.000 1.155 179 Y CA 1.540 59.712 58.100 0.119 0.000 1.164 179 Y CB -0.173 38.378 38.460 0.153 0.000 0.978 179 Y HN 0.017 nan 8.280 nan 0.000 0.513 180 L N -0.428 120.914 121.223 0.198 0.000 2.141 180 L HA -0.237 4.102 4.340 -0.001 0.000 0.209 180 L C 2.436 179.359 176.870 0.088 0.000 1.094 180 L CA 1.369 56.281 54.840 0.121 0.000 0.763 180 L CB -0.610 41.568 42.059 0.199 0.000 0.908 180 L HN 0.260 nan 8.230 nan 0.000 0.437 181 Q N 0.053 119.907 119.800 0.089 0.000 2.050 181 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 181 Q C 2.116 178.178 176.000 0.104 0.000 0.980 181 Q CA 1.644 57.503 55.803 0.093 0.000 0.840 181 Q CB -0.112 28.665 28.738 0.064 0.000 0.898 181 Q HN 0.517 nan 8.270 nan 0.000 0.424 182 E N 0.655 120.884 120.200 0.047 0.000 2.038 182 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 182 E C 2.031 178.611 176.600 -0.033 0.000 1.000 182 E CA 1.098 57.500 56.400 0.004 0.000 0.803 182 E CB -0.128 29.558 29.700 -0.024 0.000 0.750 182 E HN 0.277 nan 8.360 nan 0.000 0.448 183 L N 0.034 121.189 121.223 -0.114 0.000 2.083 183 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 183 L C 2.601 179.562 176.870 0.150 0.000 1.083 183 L CA 1.439 56.220 54.840 -0.100 0.000 0.752 183 L CB -0.510 41.404 42.059 -0.241 0.000 0.899 183 L HN 0.258 nan 8.230 nan 0.000 0.433 184 H N 0.237 119.338 119.070 0.053 0.000 2.319 184 H HA -0.190 4.365 4.556 -0.002 0.000 0.299 184 H C 2.184 177.598 175.328 0.142 0.000 1.092 184 H CA 1.831 57.940 56.048 0.101 0.000 1.302 184 H CB 0.177 29.978 29.762 0.064 0.000 1.373 184 H HN 0.148 nan 8.280 nan 0.000 0.497 185 E N 0.364 120.598 120.200 0.058 0.000 2.110 185 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 185 E C 2.579 179.176 176.600 -0.005 0.000 0.988 185 E CA 0.902 57.305 56.400 0.006 0.000 0.804 185 E CB -0.280 29.463 29.700 0.072 0.000 0.745 185 E HN 0.541 nan 8.360 nan 0.000 0.458 186 L N -0.183 121.046 121.223 0.011 0.000 2.093 186 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 186 L C 2.345 179.215 176.870 -0.000 0.000 1.085 186 L CA 1.126 55.958 54.840 -0.013 0.000 0.755 186 L CB -0.391 41.621 42.059 -0.079 0.000 0.904 186 L HN 0.159 nan 8.230 nan 0.000 0.435 187 H N -0.496 118.552 119.070 -0.037 0.000 2.353 187 H HA -0.127 4.428 4.556 -0.002 0.000 0.300 187 H C 2.290 177.462 175.328 -0.259 0.000 1.090 187 H CA 1.305 57.312 56.048 -0.069 0.000 1.327 187 H CB 0.105 29.826 29.762 -0.067 0.000 1.383 187 H HN 0.208 nan 8.280 nan 0.000 0.508 188 E N 0.651 120.777 120.200 -0.122 0.000 2.038 188 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 188 E C 1.764 178.245 176.600 -0.198 0.000 1.000 188 E CA 1.259 57.537 56.400 -0.204 0.000 0.803 188 E CB -0.250 29.325 29.700 -0.208 0.000 0.750 188 E HN 0.546 nan 8.360 nan 0.000 0.448 189 D N -0.084 120.306 120.400 -0.015 0.000 2.116 189 D HA -0.180 4.459 4.640 -0.001 0.000 0.193 189 D C 1.625 177.950 176.300 0.042 0.000 0.998 189 D CA 1.003 55.048 54.000 0.075 0.000 0.836 189 D CB -0.433 40.407 40.800 0.066 0.000 0.951 189 D HN 0.293 nan 8.370 nan 0.000 0.449 190 W N 0.981 122.159 121.300 -0.204 0.000 2.441 190 W HA 0.065 4.724 4.660 -0.002 0.000 0.302 190 W C 1.774 178.144 176.519 -0.250 0.000 1.191 190 W CA 0.808 58.006 57.345 -0.245 0.000 1.327 190 W CB -0.577 28.741 29.460 -0.237 0.000 1.128 190 W HN -0.089 nan 8.180 nan 0.000 0.522 191 L N -0.225 120.666 121.223 -0.554 0.000 2.477 191 L HA 0.092 4.431 4.340 -0.001 0.000 0.220 191 L C 2.019 178.634 176.870 -0.425 0.000 1.106 191 L CA 0.382 54.746 54.840 -0.792 0.000 0.851 191 L CB -0.135 41.226 42.059 -1.164 0.000 0.994 191 L HN -0.027 nan 8.230 nan 0.000 0.462 192 I N -1.734 118.625 120.570 -0.351 0.000 3.345 192 I HA -0.039 4.130 4.170 -0.001 0.000 0.258 192 I C 1.985 177.960 176.117 -0.237 0.000 1.134 192 I CA 0.149 61.267 61.300 -0.302 0.000 1.457 192 I CB 0.148 37.913 38.000 -0.391 0.000 1.425 192 I HN 0.148 nan 8.210 nan 0.000 0.461 193 H N 1.805 120.842 119.070 -0.055 0.000 2.547 193 H HA 0.132 4.688 4.556 -0.001 0.000 0.266 193 H C 0.192 175.491 175.328 -0.050 0.000 0.988 193 H CA 0.266 56.289 56.048 -0.041 0.000 1.147 193 H CB -0.102 29.644 29.762 -0.028 0.000 1.365 193 H HN 0.300 nan 8.280 nan 0.000 0.589 194 Q N 0.131 119.931 119.800 -0.001 0.000 2.434 194 Q HA -0.247 4.092 4.340 -0.001 0.000 0.299 194 Q C 0.998 176.991 176.000 -0.011 0.000 1.286 194 Q CA 0.443 56.230 55.803 -0.025 0.000 0.872 194 Q CB -1.433 27.285 28.738 -0.034 0.000 1.193 194 Q HN 0.494 nan 8.270 nan 0.000 0.466 195 R N -0.143 120.358 120.500 0.002 0.000 2.276 195 R HA 0.037 4.376 4.340 -0.001 0.000 0.203 195 R C 0.472 176.711 176.300 -0.102 0.000 1.017 195 R CA 0.655 56.739 56.100 -0.026 0.000 1.010 195 R CB 0.429 30.727 30.300 -0.003 0.000 0.900 195 R HN 0.097 nan 8.270 nan 0.000 0.469 196 R N -0.085 120.321 120.500 -0.157 0.000 2.589 196 R HA 0.241 4.580 4.340 -0.001 0.000 0.293 196 R C -2.377 173.768 176.300 -0.258 0.000 0.963 196 R CA -2.493 53.379 56.100 -0.379 0.000 0.905 196 R CB 0.869 30.586 30.300 -0.972 0.000 1.144 196 R HN -0.179 nan 8.270 nan 0.000 0.459 197 P HA 0.009 nan 4.420 nan 0.000 0.262 197 P C -0.471 176.788 177.300 -0.070 0.000 1.647 197 P CA 0.243 63.285 63.100 -0.097 0.000 0.865 197 P CB 0.020 31.696 31.700 -0.039 0.000 1.834 198 Q N 0.874 120.627 119.800 -0.079 0.000 2.357 198 Q HA 0.417 4.756 4.340 -0.001 0.000 0.266 198 Q C -0.632 175.323 176.000 -0.074 0.000 1.021 198 Q CA -0.366 55.399 55.803 -0.065 0.000 0.784 198 Q CB 0.598 29.364 28.738 0.047 0.000 1.243 198 Q HN -0.087 nan 8.270 nan 0.000 0.465 199 S N 2.910 118.548 115.700 -0.102 0.000 2.204 199 S HA 0.307 4.776 4.470 -0.001 0.000 0.178 199 S C 0.035 174.583 174.600 -0.088 0.000 1.493 199 S CA -0.601 57.547 58.200 -0.086 0.000 1.266 199 S CB -0.801 62.364 63.200 -0.058 0.000 1.232 199 S HN 0.783 nan 8.310 nan 0.000 0.406 200 C N 0.377 119.609 119.300 -0.113 0.000 2.464 200 C HA 0.668 5.128 4.460 -0.001 0.000 0.398 200 C C 0.150 175.089 174.990 -0.085 0.000 1.451 200 C CA -1.043 57.919 59.018 -0.093 0.000 1.986 200 C CB 0.295 27.969 27.740 -0.110 0.000 2.004 200 C HN 0.372 nan 8.230 nan 0.000 0.530 201 K N 0.815 121.181 120.400 -0.058 0.000 2.270 201 K HA 0.525 4.844 4.320 -0.001 0.000 0.276 201 K C -0.842 175.724 176.600 -0.058 0.000 1.023 201 K CA -0.018 56.245 56.287 -0.038 0.000 0.955 201 K CB 1.216 33.723 32.500 0.011 0.000 0.975 201 K HN 0.611 nan 8.250 nan 0.000 0.471 202 V N 4.148 124.023 119.914 -0.066 0.000 2.444 202 V HA 0.235 4.354 4.120 -0.001 0.000 0.294 202 V C -0.631 175.447 176.094 -0.026 0.000 1.022 202 V CA -1.029 61.223 62.300 -0.080 0.000 0.850 202 V CB 1.550 33.280 31.823 -0.156 0.000 0.992 202 V HN 0.524 nan 8.190 nan 0.000 0.426 203 L N 6.968 128.192 121.223 0.002 0.000 2.272 203 L HA 0.642 4.981 4.340 -0.001 0.000 0.289 203 L C -0.382 176.498 176.870 0.016 0.000 1.032 203 L CA 0.122 54.973 54.840 0.018 0.000 0.810 203 L CB 1.593 43.678 42.059 0.042 0.000 1.205 203 L HN 0.447 nan 8.230 nan 0.000 0.422 204 V N 6.498 126.413 119.914 0.003 0.000 2.383 204 V HA 0.401 4.520 4.120 -0.001 0.000 0.275 204 V C -0.169 175.876 176.094 -0.081 0.000 1.036 204 V CA -0.545 61.735 62.300 -0.033 0.000 0.889 204 V CB 1.170 32.977 31.823 -0.026 0.000 0.985 204 V HN 0.493 nan 8.190 nan 0.000 0.459 205 L N 3.777 124.915 121.223 -0.142 0.000 2.329 205 L HA 0.514 4.854 4.340 -0.001 0.000 0.279 205 L C 0.095 176.868 176.870 -0.161 0.000 1.014 205 L CA -0.330 54.436 54.840 -0.123 0.000 0.814 205 L CB 1.541 43.523 42.059 -0.128 0.000 1.257 205 L HN 0.582 nan 8.230 nan 0.000 0.424 206 D N 2.469 122.809 120.400 -0.100 0.000 2.344 206 D HA 0.267 4.906 4.640 -0.001 0.000 0.253 206 D C 0.311 176.570 176.300 -0.067 0.000 1.255 206 D CA 0.114 54.061 54.000 -0.090 0.000 0.894 206 D CB 1.259 42.029 40.800 -0.051 0.000 1.067 206 D HN 0.615 nan 8.370 nan 0.000 0.492 207 A N 3.637 126.405 122.820 -0.087 0.000 2.423 207 A HA 0.071 4.391 4.320 -0.001 0.000 0.246 207 A C 1.313 178.885 177.584 -0.020 0.000 1.278 207 A CA -0.273 51.737 52.037 -0.046 0.000 0.903 207 A CB 0.281 19.242 19.000 -0.065 0.000 0.997 207 A HN 0.352 nan 8.150 nan 0.000 0.510 208 D N 0.082 120.466 120.400 -0.026 0.000 2.363 208 D HA 0.250 4.889 4.640 -0.001 0.000 0.220 208 D C 0.514 176.816 176.300 0.003 0.000 0.994 208 D CA 0.671 54.664 54.000 -0.012 0.000 0.890 208 D CB -0.165 40.624 40.800 -0.020 0.000 0.906 208 D HN 0.458 nan 8.370 nan 0.000 0.530 209 L N 0.000 121.228 121.223 0.008 0.000 2.949 209 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 209 L CA 0.000 54.852 54.840 0.020 0.000 0.813 209 L CB 0.000 42.074 42.059 0.026 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502