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 2vp2_1_B DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK 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 0.000 174.706 174.700 0.011 0.000 1.109 12 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 12 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 13 K N 1.311 121.718 120.400 0.010 0.000 2.087 13 K HA 0.548 4.868 4.320 0.001 0.000 0.255 13 K C -0.362 176.293 176.600 0.093 0.000 0.988 13 K CA -1.001 55.314 56.287 0.047 0.000 0.915 13 K CB 0.970 33.503 32.500 0.055 0.000 1.043 13 K HN 0.599 nan 8.250 nan 0.000 0.457 14 Y N 1.265 121.568 120.300 0.006 0.000 2.620 14 Y HA 0.082 4.633 4.550 0.002 0.000 0.330 14 Y C 0.885 176.816 175.900 0.052 0.000 1.186 14 Y CA 1.179 59.292 58.100 0.022 0.000 1.467 14 Y CB 0.094 38.568 38.460 0.023 0.000 1.262 14 Y HN 0.838 nan 8.280 nan 0.000 0.550 15 A N 3.158 125.658 122.820 -0.533 0.000 3.553 15 A HA -0.300 4.021 4.320 0.001 0.000 0.261 15 A C 0.689 178.181 177.584 -0.153 0.000 1.096 15 A CA 0.791 52.572 52.037 -0.427 0.000 1.308 15 A CB -2.406 16.352 19.000 -0.403 0.000 1.084 15 A HN 0.799 nan 8.150 nan 0.000 0.914 16 E N -0.434 119.676 120.200 -0.151 0.000 2.452 16 E HA 0.343 4.693 4.350 0.001 0.000 0.261 16 E C 1.479 177.935 176.600 -0.240 0.000 0.987 16 E CA 1.305 57.509 56.400 -0.326 0.000 0.926 16 E CB -0.052 29.497 29.700 -0.252 0.000 0.934 16 E HN 1.852 nan 8.360 nan 0.000 0.452 17 G N 2.991 111.625 108.800 -0.276 0.000 2.196 17 G HA2 -0.354 3.606 3.960 0.001 0.000 0.268 17 G HA3 -0.354 3.606 3.960 0.001 0.000 0.268 17 G C 0.770 175.621 174.900 -0.082 0.000 0.975 17 G CA 1.015 46.029 45.100 -0.142 0.000 0.648 17 G HN 0.714 nan 8.290 nan 0.000 0.538 18 T N -3.268 111.240 114.554 -0.077 0.000 3.054 18 T HA 0.486 4.836 4.350 0.001 0.000 0.255 18 T C 0.590 175.285 174.700 -0.008 0.000 1.035 18 T CA 0.379 62.452 62.100 -0.046 0.000 0.941 18 T CB 0.635 69.457 68.868 -0.076 0.000 1.026 18 T HN 0.300 nan 8.240 nan 0.000 0.533 19 Q N 2.491 122.305 119.800 0.022 0.000 2.337 19 Q HA 0.475 4.815 4.340 0.001 0.000 0.266 19 Q C -2.634 173.410 176.000 0.072 0.000 1.023 19 Q CA -2.049 53.790 55.803 0.060 0.000 0.829 19 Q CB 2.352 31.160 28.738 0.117 0.000 1.306 19 Q HN 0.278 nan 8.270 nan 0.000 0.449 20 P HA 0.152 nan 4.420 nan 0.000 0.274 20 P C -0.213 177.171 177.300 0.141 0.000 1.256 20 P CA -0.586 62.580 63.100 0.111 0.000 0.795 20 P CB 0.510 32.273 31.700 0.105 0.000 1.038 21 F N 0.933 120.905 119.950 0.036 0.000 2.537 21 F HA -0.058 4.470 4.527 0.001 0.000 0.402 21 F C 0.010 175.831 175.800 0.036 0.000 1.005 21 F CA 1.404 59.427 58.000 0.037 0.000 1.203 21 F CB -0.050 38.965 39.000 0.026 0.000 0.955 21 F HN 0.116 nan 8.300 nan 0.000 0.547 22 T N 6.421 120.806 114.554 -0.282 0.000 2.841 22 T HA 0.517 4.867 4.350 0.001 0.000 0.285 22 T C -0.863 173.751 174.700 -0.143 0.000 0.991 22 T CA -0.634 61.407 62.100 -0.097 0.000 0.966 22 T CB 1.421 70.272 68.868 -0.028 0.000 0.962 22 T HN 0.333 nan 8.240 nan 0.000 0.438 23 V N 4.988 124.913 119.914 0.020 0.000 2.435 23 V HA 0.518 4.638 4.120 0.001 0.000 0.290 23 V C -0.337 175.794 176.094 0.061 0.000 1.030 23 V CA -0.889 61.444 62.300 0.054 0.000 0.881 23 V CB 1.371 33.268 31.823 0.124 0.000 0.983 23 V HN 0.710 nan 8.190 nan 0.000 0.445 24 L N 5.452 126.730 121.223 0.092 0.000 2.287 24 L HA 0.540 4.881 4.340 0.001 0.000 0.287 24 L C -0.673 176.282 176.870 0.142 0.000 1.022 24 L CA -0.651 54.270 54.840 0.134 0.000 0.814 24 L CB 1.491 43.682 42.059 0.220 0.000 1.217 24 L HN 0.386 nan 8.230 nan 0.000 0.420 25 I N 3.453 124.111 120.570 0.148 0.000 2.308 25 I HA 0.282 4.452 4.170 0.001 0.000 0.293 25 I C 0.415 176.647 176.117 0.193 0.000 1.078 25 I CA -0.032 61.368 61.300 0.168 0.000 1.292 25 I CB 0.375 38.495 38.000 0.199 0.000 1.423 25 I HN 0.600 nan 8.210 nan 0.000 0.493 26 E N 3.867 124.184 120.200 0.195 0.000 2.235 26 E HA 0.863 5.214 4.350 0.001 0.000 0.265 26 E C 0.080 176.854 176.600 0.291 0.000 0.940 26 E CA -0.614 55.945 56.400 0.264 0.000 0.819 26 E CB 2.953 32.787 29.700 0.222 0.000 1.206 26 E HN 0.773 nan 8.360 nan 0.000 0.409 27 G N 1.388 110.383 108.800 0.324 0.000 2.339 27 G HA2 -0.019 3.941 3.960 0.001 0.000 0.302 27 G HA3 -0.019 3.941 3.960 0.001 0.000 0.302 27 G C -0.753 174.139 174.900 -0.014 0.000 1.425 27 G CA -0.974 44.252 45.100 0.210 0.000 0.899 27 G HN 0.338 nan 8.290 nan 0.000 0.619 28 N N -0.678 117.903 118.700 -0.200 0.000 2.267 28 N HA 0.153 4.893 4.740 0.001 0.000 0.226 28 N C 1.080 176.645 175.510 0.091 0.000 1.314 28 N CA -0.221 52.725 53.050 -0.174 0.000 0.887 28 N CB 0.124 38.562 38.487 -0.083 0.000 1.120 28 N HN 0.479 nan 8.380 nan 0.000 0.440 29 I N 0.700 121.382 120.570 0.186 0.000 2.741 29 I HA -0.034 4.136 4.170 0.001 0.000 0.288 29 I C 1.555 177.759 176.117 0.146 0.000 1.192 29 I CA 0.711 62.153 61.300 0.236 0.000 1.426 29 I CB -0.386 37.794 38.000 0.300 0.000 1.367 29 I HN 0.758 nan 8.210 nan 0.000 0.563 30 G N 4.133 113.008 108.800 0.126 0.000 2.147 30 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 30 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 30 G C 0.775 175.717 174.900 0.071 0.000 1.005 30 G CA 0.480 45.630 45.100 0.083 0.000 0.713 30 G HN 0.808 nan 8.290 nan 0.000 0.515 31 S N -0.834 114.913 115.700 0.078 0.000 2.593 31 S HA 0.432 4.902 4.470 0.001 0.000 0.217 31 S C 1.948 176.580 174.600 0.054 0.000 0.966 31 S CA 1.091 59.325 58.200 0.057 0.000 0.914 31 S CB 0.417 63.650 63.200 0.055 0.000 0.776 31 S HN 2.316 nan 8.310 nan 0.000 0.523 32 G N 1.442 110.284 108.800 0.071 0.000 2.131 32 G HA2 -0.226 3.734 3.960 0.001 0.000 0.201 32 G HA3 -0.226 3.734 3.960 0.001 0.000 0.201 32 G C 0.617 175.586 174.900 0.116 0.000 1.000 32 G CA 0.243 45.391 45.100 0.079 0.000 0.680 32 G HN 0.477 nan 8.290 nan 0.000 0.514 33 K N -0.429 120.044 120.400 0.122 0.000 2.026 33 K HA -0.065 4.255 4.320 0.001 0.000 0.208 33 K C 2.631 179.330 176.600 0.165 0.000 1.048 33 K CA 1.897 58.281 56.287 0.161 0.000 0.929 33 K CB -0.288 32.306 32.500 0.157 0.000 0.713 33 K HN 0.373 nan 8.250 nan 0.000 0.439 34 T N 0.769 115.384 114.554 0.102 0.000 2.674 34 T HA -0.133 4.217 4.350 0.001 0.000 0.265 34 T C 1.998 176.716 174.700 0.030 0.000 1.039 34 T CA 1.842 63.977 62.100 0.058 0.000 1.150 34 T CB -0.546 68.338 68.868 0.026 0.000 0.864 34 T HN 0.242 nan 8.240 nan 0.000 0.427 35 T N 1.160 115.721 114.554 0.012 0.000 2.653 35 T HA -0.210 4.140 4.350 0.001 0.000 0.268 35 T C 1.611 176.199 174.700 -0.186 0.000 1.035 35 T CA 1.864 63.919 62.100 -0.075 0.000 1.154 35 T CB -0.631 68.221 68.868 -0.027 0.000 0.862 35 T HN 0.478 nan 8.240 nan 0.000 0.441 36 Y N 1.220 121.452 120.300 -0.114 0.000 2.145 36 Y HA -0.077 4.473 4.550 0.000 0.000 0.286 36 Y C 2.171 178.131 175.900 0.100 0.000 1.145 36 Y CA 1.121 59.207 58.100 -0.025 0.000 1.148 36 Y CB -0.581 37.949 38.460 0.116 0.000 0.981 36 Y HN 0.125 nan 8.280 nan 0.000 0.507 37 L N 0.326 121.626 121.223 0.129 0.000 2.079 37 L HA -0.292 4.049 4.340 0.001 0.000 0.210 37 L C 2.128 179.068 176.870 0.116 0.000 1.081 37 L CA 1.407 56.341 54.840 0.156 0.000 0.752 37 L CB -0.597 41.526 42.059 0.108 0.000 0.896 37 L HN 0.291 nan 8.230 nan 0.000 0.433 38 N N -0.441 118.236 118.700 -0.037 0.000 2.192 38 N HA -0.237 4.503 4.740 0.001 0.000 0.188 38 N C 1.618 177.085 175.510 -0.071 0.000 1.013 38 N CA 1.406 54.412 53.050 -0.074 0.000 0.863 38 N CB -0.471 37.939 38.487 -0.129 0.000 0.990 38 N HN 0.539 nan 8.380 nan 0.000 0.430 39 H N -1.485 117.523 119.070 -0.102 0.000 2.460 39 H HA -0.089 4.468 4.556 0.001 0.000 0.297 39 H C 1.075 176.195 175.328 -0.347 0.000 1.103 39 H CA 0.943 56.832 56.048 -0.264 0.000 1.292 39 H CB -0.160 29.358 29.762 -0.406 0.000 1.376 39 H HN 0.231 nan 8.280 nan 0.000 0.531 40 F N 0.382 120.289 119.950 -0.072 0.000 2.811 40 F HA -0.001 4.526 4.527 0.001 0.000 0.301 40 F C 2.211 177.933 175.800 -0.130 0.000 1.151 40 F CA 0.335 58.304 58.000 -0.052 0.000 1.412 40 F CB 0.096 39.120 39.000 0.039 0.000 1.113 40 F HN 0.202 nan 8.300 nan 0.000 0.579 41 E N 1.751 121.953 120.200 0.005 0.000 2.118 41 E HA -0.244 4.107 4.350 0.001 0.000 0.195 41 E C 2.134 178.681 176.600 -0.088 0.000 0.992 41 E CA 1.392 57.780 56.400 -0.020 0.000 0.804 41 E CB -0.026 29.657 29.700 -0.029 0.000 0.741 41 E HN 0.446 nan 8.360 nan 0.000 0.458 42 K N -0.320 119.927 120.400 -0.255 0.000 2.442 42 K HA -0.173 4.148 4.320 0.001 0.000 0.198 42 K C 0.716 177.217 176.600 -0.164 0.000 1.044 42 K CA 1.235 57.361 56.287 -0.268 0.000 0.948 42 K CB -0.232 32.047 32.500 -0.368 0.000 0.762 42 K HN 0.390 nan 8.250 nan 0.000 0.472 43 Y N 1.164 121.500 120.300 0.061 0.000 2.524 43 Y HA 0.239 4.789 4.550 0.001 0.000 0.266 43 Y C 1.405 177.342 175.900 0.062 0.000 1.180 43 Y CA -0.790 57.352 58.100 0.070 0.000 1.244 43 Y CB 0.365 38.893 38.460 0.113 0.000 1.125 43 Y HN -0.069 nan 8.280 nan 0.000 0.524 44 K N 0.904 121.394 120.400 0.150 0.000 2.277 44 K HA -0.279 4.041 4.320 0.001 0.000 0.206 44 K C 0.974 177.624 176.600 0.082 0.000 1.044 44 K CA 1.917 58.260 56.287 0.093 0.000 0.932 44 K CB -0.209 32.323 32.500 0.052 0.000 0.726 44 K HN 0.635 nan 8.250 nan 0.000 0.473 45 N N -0.328 118.429 118.700 0.094 0.000 2.405 45 N HA -0.050 4.690 4.740 0.001 0.000 0.175 45 N C 0.721 176.271 175.510 0.066 0.000 1.051 45 N CA 0.362 53.453 53.050 0.068 0.000 0.899 45 N CB 0.330 38.854 38.487 0.062 0.000 1.000 45 N HN 0.167 nan 8.380 nan 0.000 0.451 46 D N 0.537 120.990 120.400 0.089 0.000 2.338 46 D HA 0.197 4.838 4.640 0.001 0.000 0.208 46 D C 0.435 176.770 176.300 0.057 0.000 0.997 46 D CA 0.531 54.567 54.000 0.059 0.000 0.880 46 D CB 1.331 42.153 40.800 0.037 0.000 0.980 46 D HN 0.152 nan 8.370 nan 0.000 0.509 47 I N 0.677 121.298 120.570 0.085 0.000 2.509 47 I HA 0.177 4.348 4.170 0.001 0.000 0.293 47 I C -0.204 175.941 176.117 0.048 0.000 1.020 47 I CA -0.898 60.441 61.300 0.065 0.000 1.088 47 I CB 2.924 40.976 38.000 0.087 0.000 1.267 47 I HN -0.129 nan 8.210 nan 0.000 0.430 48 C N 7.878 127.194 119.300 0.028 0.000 2.540 48 C HA 0.433 4.893 4.460 0.001 0.000 0.377 48 C C 0.063 175.049 174.990 -0.006 0.000 1.274 48 C CA -0.398 58.629 59.018 0.014 0.000 1.718 48 C CB -1.478 26.270 27.740 0.013 0.000 2.391 48 C HN 0.579 nan 8.230 nan 0.000 0.565 49 L N 7.557 128.777 121.223 -0.005 0.000 2.276 49 L HA 0.474 4.814 4.340 0.001 0.000 0.286 49 L C -0.359 176.495 176.870 -0.028 0.000 1.024 49 L CA -0.190 54.637 54.840 -0.022 0.000 0.826 49 L CB 0.940 42.999 42.059 -0.001 0.000 1.211 49 L HN 0.530 nan 8.230 nan 0.000 0.422 50 L N 4.116 125.313 121.223 -0.043 0.000 2.301 50 L HA 0.493 4.833 4.340 0.001 0.000 0.278 50 L C 0.245 177.079 176.870 -0.060 0.000 1.022 50 L CA -0.288 54.519 54.840 -0.056 0.000 0.854 50 L CB 1.379 43.395 42.059 -0.073 0.000 1.226 50 L HN 0.596 nan 8.230 nan 0.000 0.429 51 T N -1.423 113.095 114.554 -0.059 0.000 2.924 51 T HA 0.466 4.817 4.350 0.001 0.000 0.291 51 T C 0.085 174.731 174.700 -0.091 0.000 1.045 51 T CA -0.673 61.396 62.100 -0.052 0.000 1.015 51 T CB 2.034 70.887 68.868 -0.026 0.000 1.103 51 T HN 0.620 nan 8.240 nan 0.000 0.496 52 E N 1.227 121.370 120.200 -0.094 0.000 2.246 52 E HA -0.113 4.238 4.350 0.001 0.000 0.211 52 E C -1.638 174.798 176.600 -0.273 0.000 1.278 52 E CA 0.305 56.621 56.400 -0.140 0.000 0.694 52 E CB -0.491 29.149 29.700 -0.099 0.000 1.166 52 E HN 0.650 nan 8.360 nan 0.000 0.370 53 P HA -0.138 nan 4.420 nan 0.000 0.225 53 P C 1.342 177.859 177.300 -1.305 0.000 1.148 53 P CA 1.230 63.880 63.100 -0.750 0.000 0.779 53 P CB 0.058 31.327 31.700 -0.719 0.000 0.780 54 V N 0.451 119.792 119.914 -0.955 0.000 2.380 54 V HA -0.230 3.891 4.120 0.001 0.000 0.251 54 V C 2.470 178.361 176.094 -0.338 0.000 1.063 54 V CA 1.788 63.733 62.300 -0.591 0.000 1.055 54 V CB -1.484 30.284 31.823 -0.091 0.000 0.657 54 V HN 0.080 nan 8.190 nan 0.000 0.455 55 E N 0.833 120.857 120.200 -0.292 0.000 2.153 55 E HA -0.187 4.163 4.350 0.001 0.000 0.194 55 E C 2.183 178.716 176.600 -0.112 0.000 0.988 55 E CA 1.277 57.590 56.400 -0.146 0.000 0.811 55 E CB -0.258 29.370 29.700 -0.121 0.000 0.746 55 E HN 0.685 nan 8.360 nan 0.000 0.466 56 K N -0.386 119.891 120.400 -0.205 0.000 2.103 56 K HA -0.092 4.229 4.320 0.001 0.000 0.204 56 K C 1.959 178.681 176.600 0.203 0.000 1.052 56 K CA 0.983 57.256 56.287 -0.022 0.000 0.945 56 K CB -0.086 32.392 32.500 -0.036 0.000 0.722 56 K HN 0.164 nan 8.250 nan 0.000 0.443 57 W N 1.334 122.733 121.300 0.164 0.000 2.519 57 W HA 0.007 4.666 4.660 -0.000 0.000 0.266 57 W C 1.441 178.023 176.519 0.106 0.000 1.253 57 W CA 0.411 57.859 57.345 0.172 0.000 1.274 57 W CB -0.540 29.042 29.460 0.204 0.000 1.114 57 W HN 0.067 nan 8.180 nan 0.000 0.596 58 R N -0.070 120.569 120.500 0.231 0.000 2.275 58 R HA -0.008 4.333 4.340 0.001 0.000 0.199 58 R C 0.490 176.822 176.300 0.054 0.000 0.989 58 R CA 0.423 56.600 56.100 0.127 0.000 1.016 58 R CB -0.148 30.203 30.300 0.085 0.000 0.918 58 R HN -0.141 nan 8.270 nan 0.000 0.473 59 N N 0.393 119.121 118.700 0.047 0.000 2.685 59 N HA 0.070 4.811 4.740 0.001 0.000 0.252 59 N C -1.758 173.745 175.510 -0.012 0.000 1.261 59 N CA -0.133 52.921 53.050 0.006 0.000 0.768 59 N CB 1.570 40.061 38.487 0.006 0.000 1.304 59 N HN -0.226 nan 8.380 nan 0.000 0.536 60 V N 3.859 123.726 119.914 -0.078 0.000 2.259 60 V HA 0.302 4.422 4.120 0.001 0.000 0.267 60 V C 0.487 176.527 176.094 -0.090 0.000 1.051 60 V CA -0.800 61.408 62.300 -0.154 0.000 0.830 60 V CB 0.293 31.872 31.823 -0.407 0.000 1.080 60 V HN 0.592 nan 8.190 nan 0.000 0.467 61 N N 4.573 123.249 118.700 -0.040 0.000 2.698 61 N HA -0.251 4.489 4.740 0.001 0.000 0.258 61 N C 1.302 176.797 175.510 -0.026 0.000 0.978 61 N CA 1.361 54.398 53.050 -0.022 0.000 0.777 61 N CB -0.673 37.806 38.487 -0.014 0.000 0.907 61 N HN 1.301 nan 8.380 nan 0.000 0.543 62 G N -2.882 105.901 108.800 -0.027 0.000 2.213 62 G HA2 -0.309 3.652 3.960 0.001 0.000 0.236 62 G HA3 -0.309 3.652 3.960 0.001 0.000 0.236 62 G C 0.026 174.901 174.900 -0.041 0.000 0.991 62 G CA 0.187 45.271 45.100 -0.027 0.000 0.629 62 G HN 0.416 nan 8.290 nan 0.000 0.517 63 V N 1.692 121.570 119.914 -0.059 0.000 2.439 63 V HA 0.504 4.625 4.120 0.001 0.000 0.282 63 V C 0.324 176.362 176.094 -0.094 0.000 1.039 63 V CA -0.918 61.329 62.300 -0.088 0.000 0.913 63 V CB 1.705 33.468 31.823 -0.100 0.000 0.983 63 V HN 0.320 nan 8.190 nan 0.000 0.460 64 N N 4.452 123.090 118.700 -0.104 0.000 2.719 64 N HA 0.246 4.987 4.740 0.001 0.000 0.243 64 N C 0.836 176.276 175.510 -0.117 0.000 1.104 64 N CA -0.034 52.974 53.050 -0.069 0.000 0.981 64 N CB 0.741 39.197 38.487 -0.051 0.000 1.290 64 N HN 0.689 nan 8.380 nan 0.000 0.513 65 L N 2.029 123.226 121.223 -0.044 0.000 2.141 65 L HA -0.164 4.177 4.340 0.001 0.000 0.209 65 L C 1.977 178.911 176.870 0.106 0.000 1.094 65 L CA 0.573 55.421 54.840 0.014 0.000 0.763 65 L CB -0.196 41.959 42.059 0.159 0.000 0.908 65 L HN 0.422 nan 8.230 nan 0.000 0.437 66 L N 0.325 121.673 121.223 0.208 0.000 1.989 66 L HA -0.254 4.086 4.340 0.001 0.000 0.211 66 L C 2.537 179.340 176.870 -0.112 0.000 1.071 66 L CA 1.875 56.739 54.840 0.039 0.000 0.749 66 L CB -0.555 41.662 42.059 0.263 0.000 0.890 66 L HN 0.243 nan 8.230 nan 0.000 0.431 67 E N -0.572 119.609 120.200 -0.032 0.000 2.049 67 E HA -0.267 4.083 4.350 0.001 0.000 0.198 67 E C 2.218 178.721 176.600 -0.161 0.000 1.007 67 E CA 2.055 58.426 56.400 -0.048 0.000 0.809 67 E CB -0.276 29.386 29.700 -0.063 0.000 0.749 67 E HN 0.568 nan 8.360 nan 0.000 0.450 68 L N 0.608 121.623 121.223 -0.348 0.000 2.141 68 L HA -0.174 4.167 4.340 0.001 0.000 0.209 68 L C 2.753 179.378 176.870 -0.410 0.000 1.094 68 L CA 0.750 55.234 54.840 -0.593 0.000 0.763 68 L CB -0.413 40.815 42.059 -1.385 0.000 0.908 68 L HN 0.349 nan 8.230 nan 0.000 0.437 69 M N -0.736 118.661 119.600 -0.339 0.000 2.132 69 M HA -0.244 4.236 4.480 0.001 0.000 0.263 69 M C 2.322 178.441 176.300 -0.302 0.000 1.065 69 M CA 2.047 57.163 55.300 -0.308 0.000 1.122 69 M CB -0.476 31.663 32.600 -0.769 0.000 1.365 69 M HN 0.190 nan 8.290 nan 0.000 0.411 70 Y N 0.509 120.684 120.300 -0.209 0.000 2.242 70 Y HA -0.203 4.348 4.550 0.001 0.000 0.291 70 Y C 2.488 178.326 175.900 -0.103 0.000 1.137 70 Y CA 1.294 59.300 58.100 -0.157 0.000 1.181 70 Y CB -0.114 38.261 38.460 -0.143 0.000 0.989 70 Y HN 0.269 nan 8.280 nan 0.000 0.527 71 K N -0.756 119.674 120.400 0.049 0.000 2.103 71 K HA -0.130 4.190 4.320 0.001 0.000 0.204 71 K C -0.017 176.611 176.600 0.047 0.000 1.052 71 K CA 1.394 57.698 56.287 0.027 0.000 0.945 71 K CB 0.103 32.594 32.500 -0.016 0.000 0.722 71 K HN 0.078 nan 8.250 nan 0.000 0.443 72 D N -0.988 119.458 120.400 0.077 0.000 2.668 72 D HA 0.145 4.785 4.640 0.001 0.000 0.247 72 D C -2.402 174.001 176.300 0.173 0.000 1.268 72 D CA -1.773 52.308 54.000 0.135 0.000 0.842 72 D CB 1.193 42.104 40.800 0.185 0.000 1.399 72 D HN -0.235 nan 8.370 nan 0.000 0.530 73 P HA -0.119 nan 4.420 nan 0.000 0.216 73 P C 1.054 178.394 177.300 0.066 0.000 1.150 73 P CA 1.080 64.218 63.100 0.062 0.000 0.837 73 P CB 0.305 32.017 31.700 0.021 0.000 0.786 74 K N -0.514 119.918 120.400 0.053 0.000 2.360 74 K HA -0.138 4.182 4.320 0.001 0.000 0.201 74 K C 2.058 178.655 176.600 -0.005 0.000 1.046 74 K CA 0.998 57.302 56.287 0.028 0.000 0.945 74 K CB -0.090 32.425 32.500 0.023 0.000 0.750 74 K HN 0.125 nan 8.250 nan 0.000 0.464 75 K N -0.737 119.664 120.400 0.002 0.000 2.214 75 K HA -0.035 4.286 4.320 0.001 0.000 0.201 75 K C 0.928 177.351 176.600 -0.295 0.000 1.049 75 K CA 0.513 56.706 56.287 -0.157 0.000 0.978 75 K CB 0.211 32.621 32.500 -0.150 0.000 0.842 75 K HN 0.092 nan 8.250 nan 0.000 0.474 76 W N 0.373 121.662 121.300 -0.019 0.000 3.220 76 W HA 0.339 4.997 4.660 -0.003 0.000 0.328 76 W C 1.657 178.177 176.519 0.001 0.000 1.205 76 W CA 0.077 57.413 57.345 -0.015 0.000 1.773 76 W CB 0.408 29.846 29.460 -0.036 0.000 1.086 76 W HN 0.147 nan 8.180 nan 0.000 0.622 77 A N 0.529 123.431 122.820 0.138 0.000 1.873 77 A HA -0.262 4.058 4.320 0.001 0.000 0.218 77 A C 2.070 179.733 177.584 0.131 0.000 1.193 77 A CA 1.880 53.984 52.037 0.112 0.000 0.629 77 A CB -0.633 18.416 19.000 0.081 0.000 0.826 77 A HN 0.202 nan 8.150 nan 0.000 0.447 78 M N -0.462 119.173 119.600 0.059 0.000 2.098 78 M HA -0.042 4.439 4.480 0.001 0.000 0.262 78 M C -0.769 175.531 176.300 0.001 0.000 1.072 78 M CA 1.620 56.930 55.300 0.016 0.000 1.133 78 M CB -1.497 31.088 32.600 -0.025 0.000 1.344 78 M HN 0.206 nan 8.290 nan 0.000 0.414 79 P HA -0.200 nan 4.420 nan 0.000 0.216 79 P C 1.638 179.000 177.300 0.102 0.000 1.150 79 P CA 1.410 64.525 63.100 0.024 0.000 0.837 79 P CB -0.560 31.146 31.700 0.009 0.000 0.786 80 F N 1.173 121.150 119.950 0.045 0.000 2.102 80 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 80 F C 2.366 178.071 175.800 -0.159 0.000 1.105 80 F CA 1.583 59.562 58.000 -0.035 0.000 1.239 80 F CB -0.640 38.322 39.000 -0.063 0.000 0.991 80 F HN -0.218 nan 8.300 nan 0.000 0.474 81 Q N -0.073 119.699 119.800 -0.048 0.000 2.124 81 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 81 Q C 2.556 178.387 176.000 -0.283 0.000 0.977 81 Q CA 1.480 57.174 55.803 -0.181 0.000 0.850 81 Q CB -0.965 27.764 28.738 -0.014 0.000 0.901 81 Q HN 0.419 nan 8.270 nan 0.000 0.429 82 S N -0.110 115.451 115.700 -0.232 0.000 2.365 82 S HA -0.202 4.268 4.470 0.001 0.000 0.225 82 S C 1.782 176.201 174.600 -0.301 0.000 1.039 82 S CA 1.275 59.296 58.200 -0.300 0.000 1.033 82 S CB -0.284 62.773 63.200 -0.238 0.000 0.887 82 S HN 0.470 nan 8.310 nan 0.000 0.447 83 Y N 1.566 121.629 120.300 -0.396 0.000 2.314 83 Y HA -0.028 4.523 4.550 0.002 0.000 0.293 83 Y C 2.145 177.751 175.900 -0.490 0.000 1.129 83 Y CA 1.025 58.892 58.100 -0.387 0.000 1.201 83 Y CB -0.400 37.858 38.460 -0.336 0.000 0.999 83 Y HN 0.079 nan 8.280 nan 0.000 0.541 84 V N -0.501 118.936 119.914 -0.795 0.000 2.343 84 V HA -0.345 3.776 4.120 0.001 0.000 0.247 84 V C 2.226 178.062 176.094 -0.431 0.000 1.051 84 V CA 2.454 64.236 62.300 -0.865 0.000 1.036 84 V CB -1.142 30.039 31.823 -1.071 0.000 0.654 84 V HN 0.458 nan 8.190 nan 0.000 0.451 85 T N 0.660 114.993 114.554 -0.369 0.000 2.652 85 T HA -0.241 4.109 4.350 0.001 0.000 0.267 85 T C 1.905 176.449 174.700 -0.261 0.000 1.039 85 T CA 1.980 63.928 62.100 -0.253 0.000 1.153 85 T CB -0.454 68.236 68.868 -0.298 0.000 0.863 85 T HN 0.316 nan 8.240 nan 0.000 0.428 86 L N 1.855 122.865 121.223 -0.356 0.000 1.990 86 L HA -0.171 4.169 4.340 0.001 0.000 0.213 86 L C 2.735 179.438 176.870 -0.278 0.000 1.072 86 L CA 2.619 57.264 54.840 -0.324 0.000 0.755 86 L CB -1.473 40.368 42.059 -0.363 0.000 0.889 86 L HN 0.503 nan 8.230 nan 0.000 0.432 87 T N -3.657 110.680 114.554 -0.362 0.000 2.746 87 T HA -0.205 4.145 4.350 0.001 0.000 0.267 87 T C 1.929 176.577 174.700 -0.088 0.000 1.039 87 T CA 1.509 63.486 62.100 -0.204 0.000 1.142 87 T CB -0.468 68.356 68.868 -0.075 0.000 0.866 87 T HN 0.232 nan 8.240 nan 0.000 0.444 88 M N 0.775 120.344 119.600 -0.052 0.000 2.080 88 M HA 0.051 4.531 4.480 0.001 0.000 0.260 88 M C 2.323 178.647 176.300 0.040 0.000 1.068 88 M CA 1.098 56.376 55.300 -0.037 0.000 1.109 88 M CB -1.595 31.015 32.600 0.017 0.000 1.342 88 M HN 0.250 nan 8.290 nan 0.000 0.405 89 L N 0.520 121.776 121.223 0.054 0.000 2.043 89 L HA -0.220 4.120 4.340 0.001 0.000 0.212 89 L C 2.531 179.444 176.870 0.072 0.000 1.075 89 L CA 1.869 56.757 54.840 0.080 0.000 0.752 89 L CB -1.192 40.871 42.059 0.007 0.000 0.891 89 L HN 0.442 nan 8.230 nan 0.000 0.432 90 Q N -1.808 117.996 119.800 0.006 0.000 2.167 90 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 90 Q C 2.255 178.256 176.000 0.000 0.000 0.970 90 Q CA 1.631 57.442 55.803 0.014 0.000 0.855 90 Q CB -0.097 28.625 28.738 -0.026 0.000 0.911 90 Q HN 0.462 nan 8.270 nan 0.000 0.438 91 S N -0.186 115.481 115.700 -0.056 0.000 2.345 91 S HA -0.109 4.362 4.470 0.001 0.000 0.219 91 S C 1.666 176.210 174.600 -0.092 0.000 1.031 91 S CA 0.597 58.735 58.200 -0.103 0.000 0.984 91 S CB -0.299 62.794 63.200 -0.178 0.000 0.874 91 S HN 0.426 nan 8.310 nan 0.000 0.451 92 H N 1.595 120.645 119.070 -0.032 0.000 2.321 92 H HA -0.102 4.454 4.556 0.000 0.000 0.295 92 H C 2.448 177.756 175.328 -0.032 0.000 1.102 92 H CA 1.984 58.006 56.048 -0.043 0.000 1.266 92 H CB -0.802 28.912 29.762 -0.080 0.000 1.363 92 H HN 0.567 nan 8.280 nan 0.000 0.492 93 T N -1.690 112.933 114.554 0.115 0.000 3.086 93 T HA 0.470 4.821 4.350 0.001 0.000 0.250 93 T C 0.897 175.604 174.700 0.013 0.000 1.074 93 T CA 0.193 62.318 62.100 0.040 0.000 0.988 93 T CB -0.114 68.813 68.868 0.099 0.000 0.988 93 T HN 0.388 nan 8.240 nan 0.000 0.530 94 A N 3.203 126.040 122.820 0.028 0.000 2.511 94 A HA 0.511 4.831 4.320 0.001 0.000 0.242 94 A C -2.414 175.172 177.584 0.004 0.000 1.069 94 A CA -1.129 50.919 52.037 0.019 0.000 0.763 94 A CB -0.157 18.847 19.000 0.005 0.000 1.001 94 A HN 0.337 nan 8.150 nan 0.000 0.498 95 P HA 0.494 nan 4.420 nan 0.000 0.284 95 P C -0.331 176.973 177.300 0.007 0.000 1.253 95 P CA -0.075 63.024 63.100 -0.002 0.000 0.800 95 P CB 1.504 33.206 31.700 0.003 0.000 0.961 96 T N 1.247 115.806 114.554 0.008 0.000 2.942 96 T HA 0.269 4.619 4.350 0.001 0.000 0.327 96 T C 0.375 175.084 174.700 0.016 0.000 1.360 96 T CA -0.552 61.557 62.100 0.014 0.000 1.055 96 T CB 0.623 69.502 68.868 0.018 0.000 1.261 96 T HN 0.134 nan 8.240 nan 0.000 0.485 97 N N 1.625 120.335 118.700 0.017 0.000 2.373 97 N HA 0.128 4.868 4.740 0.001 0.000 0.181 97 N C 0.107 175.629 175.510 0.021 0.000 1.082 97 N CA 0.299 53.359 53.050 0.017 0.000 0.885 97 N CB 0.260 38.756 38.487 0.014 0.000 0.977 97 N HN 0.514 nan 8.380 nan 0.000 0.462 98 K N 0.979 121.394 120.400 0.025 0.000 2.319 98 K HA 0.101 4.421 4.320 0.001 0.000 0.265 98 K C 1.011 177.633 176.600 0.036 0.000 1.000 98 K CA 0.087 56.391 56.287 0.028 0.000 0.943 98 K CB 0.951 33.470 32.500 0.032 0.000 0.950 98 K HN -0.079 nan 8.250 nan 0.000 0.485 99 K N 0.835 121.254 120.400 0.032 0.000 2.439 99 K HA -0.046 4.274 4.320 0.001 0.000 0.197 99 K C -0.059 176.583 176.600 0.069 0.000 1.041 99 K CA 0.458 56.769 56.287 0.039 0.000 0.970 99 K CB -0.042 32.465 32.500 0.011 0.000 0.773 99 K HN 0.216 nan 8.250 nan 0.000 0.479 100 L N 0.248 121.512 121.223 0.068 0.000 2.493 100 L HA 0.321 4.662 4.340 0.001 0.000 0.265 100 L C -1.775 175.138 176.870 0.072 0.000 0.954 100 L CA -0.636 54.263 54.840 0.099 0.000 0.844 100 L CB 1.922 44.020 42.059 0.066 0.000 1.302 100 L HN -0.216 nan 8.230 nan 0.000 0.405 101 K N 5.504 125.955 120.400 0.085 0.000 2.345 101 K HA 0.719 5.039 4.320 0.001 0.000 0.255 101 K C -1.689 174.919 176.600 0.013 0.000 0.934 101 K CA -0.533 55.776 56.287 0.036 0.000 0.801 101 K CB 1.262 33.782 32.500 0.034 0.000 1.137 101 K HN 0.719 nan 8.250 nan 0.000 0.424 102 I N 4.835 125.379 120.570 -0.043 0.000 2.436 102 I HA 0.366 4.536 4.170 0.001 0.000 0.289 102 I C -0.543 175.539 176.117 -0.058 0.000 1.010 102 I CA -0.767 60.486 61.300 -0.078 0.000 1.098 102 I CB 2.017 39.874 38.000 -0.238 0.000 1.266 102 I HN 0.535 nan 8.210 nan 0.000 0.434 103 M N 4.849 124.434 119.600 -0.025 0.000 2.393 103 M HA 0.326 4.806 4.480 0.001 0.000 0.316 103 M C -0.430 175.882 176.300 0.019 0.000 1.087 103 M CA -0.586 54.697 55.300 -0.030 0.000 0.937 103 M CB 2.476 35.033 32.600 -0.072 0.000 1.668 103 M HN 0.499 nan 8.290 nan 0.000 0.438 104 E N 4.404 124.613 120.200 0.016 0.000 2.257 104 E HA 0.231 4.582 4.350 0.001 0.000 0.278 104 E C -0.506 176.141 176.600 0.078 0.000 1.049 104 E CA -0.150 56.288 56.400 0.063 0.000 0.876 104 E CB 0.581 30.307 29.700 0.043 0.000 1.035 104 E HN 0.476 nan 8.360 nan 0.000 0.419 105 R N 1.126 121.721 120.500 0.157 0.000 3.777 105 R HA -0.173 4.167 4.340 0.001 0.000 0.525 105 R C -0.962 175.436 176.300 0.164 0.000 0.241 105 R CA 1.024 57.252 56.100 0.212 0.000 1.635 105 R CB -1.837 28.602 30.300 0.232 0.000 1.033 105 R HN 0.917 nan 8.270 nan 0.000 0.552 106 S N -1.743 114.081 115.700 0.206 0.000 2.615 106 S HA 0.468 4.938 4.470 0.001 0.000 0.269 106 S C 0.779 175.444 174.600 0.109 0.000 1.161 106 S CA -0.391 57.943 58.200 0.223 0.000 0.817 106 S CB 1.529 64.998 63.200 0.449 0.000 1.131 106 S HN 0.717 nan 8.310 nan 0.000 0.467 107 I N 0.399 121.000 120.570 0.052 0.000 2.335 107 I HA -0.104 4.066 4.170 0.001 0.000 0.251 107 I C 1.558 177.334 176.117 -0.568 0.000 1.129 107 I CA 1.512 62.622 61.300 -0.317 0.000 1.402 107 I CB -0.239 37.474 38.000 -0.479 0.000 1.069 107 I HN 0.715 nan 8.210 nan 0.000 0.424 108 F N 0.761 120.544 119.950 -0.278 0.000 2.134 108 F HA -0.238 4.290 4.527 0.001 0.000 0.299 108 F C 2.869 178.131 175.800 -0.897 0.000 1.097 108 F CA 1.373 58.958 58.000 -0.692 0.000 1.264 108 F CB -0.986 37.786 39.000 -0.381 0.000 1.001 108 F HN 0.169 nan 8.300 nan 0.000 0.479 109 S N 0.413 115.941 115.700 -0.287 0.000 2.402 109 S HA -0.073 4.397 4.470 0.001 0.000 0.229 109 S C 2.190 176.798 174.600 0.014 0.000 1.021 109 S CA 0.581 58.694 58.200 -0.145 0.000 0.974 109 S CB -0.909 62.482 63.200 0.319 0.000 0.800 109 S HN 0.292 nan 8.310 nan 0.000 0.484 110 A N 2.527 125.345 122.820 -0.004 0.000 1.877 110 A HA -0.063 4.258 4.320 0.001 0.000 0.216 110 A C 2.332 179.883 177.584 -0.055 0.000 1.186 110 A CA 1.545 53.608 52.037 0.043 0.000 0.620 110 A CB -0.693 18.276 19.000 -0.053 0.000 0.822 110 A HN 0.542 nan 8.150 nan 0.000 0.443 111 R N -1.713 118.534 120.500 -0.422 0.000 2.057 111 R HA -0.094 4.246 4.340 0.001 0.000 0.229 111 R C 1.943 178.002 176.300 -0.400 0.000 1.136 111 R CA 1.757 57.451 56.100 -0.676 0.000 0.952 111 R CB -0.377 29.010 30.300 -1.521 0.000 0.848 111 R HN 0.661 nan 8.270 nan 0.000 0.430 112 Y N -1.023 119.036 120.300 -0.403 0.000 2.475 112 Y HA -0.103 4.448 4.550 0.001 0.000 0.289 112 Y C 2.250 177.993 175.900 -0.261 0.000 1.121 112 Y CA 0.092 57.955 58.100 -0.396 0.000 1.257 112 Y CB 0.313 38.322 38.460 -0.752 0.000 1.026 112 Y HN 0.195 nan 8.280 nan 0.000 0.555 113 C N -1.620 117.614 119.300 -0.110 0.000 2.654 113 C HA 0.090 4.551 4.460 0.001 0.000 0.288 113 C C 2.270 177.181 174.990 -0.131 0.000 1.578 113 C CA -0.263 58.643 59.018 -0.186 0.000 1.941 113 C CB -1.151 26.333 27.740 -0.427 0.000 1.856 113 C HN 0.351 nan 8.230 nan 0.000 0.706 114 F N 1.686 121.649 119.950 0.021 0.000 2.075 114 F HA -0.147 4.381 4.527 0.001 0.000 0.297 114 F C 2.473 178.336 175.800 0.106 0.000 1.113 114 F CA 1.695 59.746 58.000 0.086 0.000 1.218 114 F CB -1.131 37.938 39.000 0.116 0.000 0.984 114 F HN -0.033 nan 8.300 nan 0.000 0.472 115 V N -0.098 119.989 119.914 0.289 0.000 2.343 115 V HA -0.281 3.840 4.120 0.001 0.000 0.247 115 V C 2.364 178.604 176.094 0.242 0.000 1.051 115 V CA 2.144 64.607 62.300 0.272 0.000 1.036 115 V CB -0.552 31.452 31.823 0.302 0.000 0.654 115 V HN 0.252 nan 8.190 nan 0.000 0.451 116 E N 1.033 121.341 120.200 0.180 0.000 2.085 116 E HA -0.256 4.095 4.350 0.001 0.000 0.194 116 E C 1.959 178.594 176.600 0.058 0.000 0.994 116 E CA 1.967 58.432 56.400 0.109 0.000 0.801 116 E CB -0.508 29.239 29.700 0.078 0.000 0.743 116 E HN 0.596 nan 8.360 nan 0.000 0.453 117 N N -0.688 118.050 118.700 0.064 0.000 2.188 117 N HA -0.066 4.674 4.740 0.001 0.000 0.184 117 N C 1.619 177.200 175.510 0.118 0.000 1.018 117 N CA 1.392 54.479 53.050 0.062 0.000 0.858 117 N CB -0.089 38.404 38.487 0.010 0.000 0.989 117 N HN 0.240 nan 8.380 nan 0.000 0.426 118 M N -0.601 119.096 119.600 0.162 0.000 2.419 118 M HA 0.019 4.500 4.480 0.001 0.000 0.264 118 M C 2.110 178.472 176.300 0.103 0.000 1.082 118 M CA 0.563 55.961 55.300 0.165 0.000 1.119 118 M CB 0.054 32.773 32.600 0.197 0.000 1.398 118 M HN 0.118 nan 8.290 nan 0.000 0.453 119 R N 0.598 121.136 120.500 0.063 0.000 2.066 119 R HA -0.089 4.252 4.340 0.001 0.000 0.232 119 R C 2.131 178.404 176.300 -0.044 0.000 1.131 119 R CA 1.485 57.560 56.100 -0.042 0.000 0.955 119 R CB 0.062 30.211 30.300 -0.251 0.000 0.851 119 R HN 0.281 nan 8.270 nan 0.000 0.432 120 R N 0.499 120.986 120.500 -0.021 0.000 2.066 120 R HA -0.094 4.247 4.340 0.001 0.000 0.232 120 R C 2.006 178.322 176.300 0.026 0.000 1.131 120 R CA 1.786 57.883 56.100 -0.006 0.000 0.955 120 R CB -0.541 29.762 30.300 0.005 0.000 0.851 120 R HN 0.555 nan 8.270 nan 0.000 0.432 121 N N 0.005 118.741 118.700 0.060 0.000 2.571 121 N HA -0.060 4.680 4.740 0.001 0.000 0.189 121 N C 0.766 176.311 175.510 0.060 0.000 1.154 121 N CA 0.670 53.766 53.050 0.076 0.000 0.907 121 N CB 0.352 38.915 38.487 0.128 0.000 0.977 121 N HN 0.280 nan 8.380 nan 0.000 0.449 122 G N 0.026 108.853 108.800 0.045 0.000 2.148 122 G HA2 -0.318 3.642 3.960 0.001 0.000 0.254 122 G HA3 -0.318 3.642 3.960 0.001 0.000 0.254 122 G C 0.819 175.747 174.900 0.046 0.000 0.981 122 G CA 0.475 45.597 45.100 0.036 0.000 0.670 122 G HN 0.420 nan 8.290 nan 0.000 0.528 123 S N -0.741 114.997 115.700 0.063 0.000 2.428 123 S HA 0.187 4.658 4.470 0.001 0.000 0.230 123 S C 1.077 175.716 174.600 0.065 0.000 1.014 123 S CA 0.666 58.904 58.200 0.064 0.000 0.957 123 S CB 0.029 63.276 63.200 0.078 0.000 0.784 123 S HN 0.496 nan 8.310 nan 0.000 0.499 124 L N 2.489 123.759 121.223 0.080 0.000 2.280 124 L HA 0.341 4.682 4.340 0.001 0.000 0.287 124 L C 0.148 177.065 176.870 0.079 0.000 1.023 124 L CA -0.532 54.364 54.840 0.093 0.000 0.819 124 L CB 1.197 43.347 42.059 0.152 0.000 1.212 124 L HN 0.097 nan 8.230 nan 0.000 0.420 125 E N 1.746 121.985 120.200 0.065 0.000 2.392 125 E HA -0.054 4.297 4.350 0.001 0.000 0.256 125 E C 0.401 177.056 176.600 0.091 0.000 1.145 125 E CA -0.246 56.187 56.400 0.055 0.000 0.929 125 E CB 0.982 30.703 29.700 0.036 0.000 0.998 125 E HN 0.473 nan 8.360 nan 0.000 0.442 126 Q N 1.676 121.523 119.800 0.077 0.000 2.096 126 Q HA -0.180 4.160 4.340 0.001 0.000 0.208 126 Q C 1.861 177.950 176.000 0.148 0.000 0.993 126 Q CA 2.496 58.371 55.803 0.119 0.000 0.862 126 Q CB -0.747 28.036 28.738 0.075 0.000 0.915 126 Q HN 0.773 nan 8.270 nan 0.000 0.416 127 G N -0.194 108.658 108.800 0.086 0.000 2.418 127 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 127 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 127 G C 1.347 176.282 174.900 0.058 0.000 1.158 127 G CA 1.047 46.182 45.100 0.059 0.000 0.771 127 G HN 0.402 nan 8.290 nan 0.000 0.545 128 M N -0.861 118.780 119.600 0.069 0.000 2.086 128 M HA -0.003 4.477 4.480 0.001 0.000 0.261 128 M C 2.392 178.743 176.300 0.085 0.000 1.067 128 M CA 1.385 56.721 55.300 0.059 0.000 1.116 128 M CB -0.487 32.146 32.600 0.055 0.000 1.348 128 M HN 0.306 nan 8.290 nan 0.000 0.407 129 Y N 1.954 122.271 120.300 0.028 0.000 2.128 129 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 129 Y C 2.050 177.979 175.900 0.049 0.000 1.154 129 Y CA 1.933 60.061 58.100 0.046 0.000 1.149 129 Y CB -0.504 37.988 38.460 0.054 0.000 0.976 129 Y HN 0.255 nan 8.280 nan 0.000 0.505 130 N N -0.407 118.270 118.700 -0.039 0.000 2.104 130 N HA -0.172 4.568 4.740 0.001 0.000 0.190 130 N C 1.790 177.222 175.510 -0.130 0.000 1.024 130 N CA 2.016 54.995 53.050 -0.119 0.000 0.853 130 N CB -0.983 37.511 38.487 0.011 0.000 1.008 130 N HN 0.409 nan 8.380 nan 0.000 0.424 131 T N 1.855 116.370 114.554 -0.065 0.000 2.622 131 T HA -0.065 4.286 4.350 0.001 0.000 0.266 131 T C 2.110 176.803 174.700 -0.012 0.000 1.047 131 T CA 0.900 62.990 62.100 -0.017 0.000 1.159 131 T CB -0.479 68.407 68.868 0.030 0.000 0.863 131 T HN 0.139 nan 8.240 nan 0.000 0.422 132 L N 0.734 121.890 121.223 -0.112 0.000 2.079 132 L HA -0.126 4.215 4.340 0.001 0.000 0.210 132 L C 2.953 179.605 176.870 -0.364 0.000 1.081 132 L CA 1.237 55.910 54.840 -0.279 0.000 0.752 132 L CB -0.495 41.405 42.059 -0.266 0.000 0.896 132 L HN 0.205 nan 8.230 nan 0.000 0.433 133 E N -0.190 119.846 120.200 -0.273 0.000 2.106 133 E HA -0.167 4.183 4.350 0.001 0.000 0.192 133 E C 2.155 178.739 176.600 -0.027 0.000 0.984 133 E CA 0.835 57.157 56.400 -0.132 0.000 0.806 133 E CB 0.020 29.510 29.700 -0.350 0.000 0.750 133 E HN 0.444 nan 8.360 nan 0.000 0.458 134 E N -0.356 119.802 120.200 -0.070 0.000 2.106 134 E HA -0.159 4.192 4.350 0.001 0.000 0.192 134 E C 1.948 178.526 176.600 -0.036 0.000 0.984 134 E CA 0.435 56.797 56.400 -0.063 0.000 0.806 134 E CB -0.423 29.196 29.700 -0.135 0.000 0.750 134 E HN 0.377 nan 8.360 nan 0.000 0.458 135 W N 0.601 121.817 121.300 -0.140 0.000 2.335 135 W HA -0.215 4.445 4.660 -0.001 0.000 0.311 135 W C 2.204 178.690 176.519 -0.055 0.000 1.213 135 W CA 1.234 58.502 57.345 -0.128 0.000 1.274 135 W CB -0.609 28.681 29.460 -0.283 0.000 1.148 135 W HN 0.170 nan 8.180 nan 0.000 0.498 136 Y N 0.173 120.586 120.300 0.188 0.000 2.128 136 Y HA -0.311 4.240 4.550 0.002 0.000 0.284 136 Y C 2.395 178.325 175.900 0.050 0.000 1.154 136 Y CA 1.460 59.593 58.100 0.055 0.000 1.149 136 Y CB -0.570 37.863 38.460 -0.045 0.000 0.976 136 Y HN -0.140 nan 8.280 nan 0.000 0.505 137 K N -0.565 119.956 120.400 0.202 0.000 2.103 137 K HA -0.230 4.091 4.320 0.001 0.000 0.207 137 K C 1.862 178.535 176.600 0.122 0.000 1.048 137 K CA 1.824 58.186 56.287 0.126 0.000 0.930 137 K CB -0.430 32.122 32.500 0.086 0.000 0.716 137 K HN 0.235 nan 8.250 nan 0.000 0.444 138 F N 1.476 121.426 119.950 -0.001 0.000 2.206 138 F HA -0.054 4.474 4.527 0.001 0.000 0.298 138 F C 1.776 177.602 175.800 0.043 0.000 1.090 138 F CA 0.879 58.858 58.000 -0.035 0.000 1.323 138 F CB -0.051 38.840 39.000 -0.181 0.000 1.028 138 F HN -0.127 nan 8.300 nan 0.000 0.492 139 I N 0.504 121.103 120.570 0.049 0.000 2.179 139 I HA -0.294 3.876 4.170 0.001 0.000 0.242 139 I C 2.242 178.301 176.117 -0.096 0.000 1.088 139 I CA 1.726 63.014 61.300 -0.020 0.000 1.357 139 I CB -0.516 37.560 38.000 0.126 0.000 1.051 139 I HN 0.156 nan 8.210 nan 0.000 0.409 140 E N 0.462 120.639 120.200 -0.038 0.000 2.058 140 E HA -0.281 4.070 4.350 0.001 0.000 0.194 140 E C 2.053 178.611 176.600 -0.071 0.000 0.997 140 E CA 1.431 57.813 56.400 -0.031 0.000 0.801 140 E CB -0.143 29.567 29.700 0.017 0.000 0.746 140 E HN 0.455 nan 8.360 nan 0.000 0.450 141 E N -0.088 120.036 120.200 -0.127 0.000 2.268 141 E HA -0.110 4.240 4.350 0.001 0.000 0.195 141 E C 1.872 178.337 176.600 -0.225 0.000 0.995 141 E CA 1.381 57.691 56.400 -0.150 0.000 0.836 141 E CB 0.205 29.833 29.700 -0.120 0.000 0.763 141 E HN 0.219 nan 8.360 nan 0.000 0.491 142 S N -1.280 114.205 115.700 -0.358 0.000 2.589 142 S HA 0.249 4.720 4.470 0.001 0.000 0.235 142 S C 0.450 174.976 174.600 -0.124 0.000 1.051 142 S CA -0.488 57.505 58.200 -0.346 0.000 0.978 142 S CB 0.657 63.380 63.200 -0.795 0.000 0.929 142 S HN 0.006 nan 8.310 nan 0.000 0.523 143 I N 2.509 123.033 120.570 -0.077 0.000 2.499 143 I HA 0.347 4.518 4.170 0.001 0.000 0.288 143 I C -0.856 175.289 176.117 0.046 0.000 1.048 143 I CA -0.867 60.462 61.300 0.049 0.000 1.062 143 I CB 1.816 39.863 38.000 0.078 0.000 1.238 143 I HN 0.206 nan 8.210 nan 0.000 0.426 144 H N 6.184 125.244 119.070 -0.016 0.000 2.955 144 H HA 0.281 4.837 4.556 0.001 0.000 0.290 144 H C -1.049 174.248 175.328 -0.052 0.000 1.047 144 H CA 0.081 56.105 56.048 -0.039 0.000 1.484 144 H CB 0.654 30.387 29.762 -0.049 0.000 1.501 144 H HN 0.232 nan 8.280 nan 0.000 0.521 145 V N 6.481 126.079 119.914 -0.526 0.000 2.311 145 V HA 0.102 4.223 4.120 0.001 0.000 0.275 145 V C 0.154 175.904 176.094 -0.573 0.000 1.022 145 V CA -0.851 61.135 62.300 -0.523 0.000 0.830 145 V CB 0.704 32.209 31.823 -0.530 0.000 1.012 145 V HN 0.744 nan 8.190 nan 0.000 0.452 146 Q N 3.683 123.210 119.800 -0.455 0.000 2.297 146 Q HA 0.582 4.922 4.340 0.001 0.000 0.267 146 Q C -0.226 175.746 176.000 -0.047 0.000 1.006 146 Q CA 0.315 55.988 55.803 -0.217 0.000 0.896 146 Q CB 1.186 29.919 28.738 -0.008 0.000 1.186 146 Q HN 0.945 nan 8.270 nan 0.000 0.392 147 A N 4.682 127.465 122.820 -0.061 0.000 2.547 147 A HA 0.368 4.688 4.320 0.001 0.000 0.279 147 A C -0.774 176.717 177.584 -0.155 0.000 1.088 147 A CA -0.637 51.375 52.037 -0.042 0.000 0.796 147 A CB 0.941 19.970 19.000 0.047 0.000 1.308 147 A HN 0.879 nan 8.150 nan 0.000 0.415 148 D N 0.818 121.040 120.400 -0.298 0.000 2.470 148 D HA 0.200 4.841 4.640 0.001 0.000 0.238 148 D C -0.443 175.689 176.300 -0.279 0.000 1.054 148 D CA 0.677 54.396 54.000 -0.469 0.000 0.896 148 D CB 0.859 40.883 40.800 -1.295 0.000 1.118 148 D HN 0.391 nan 8.370 nan 0.000 0.497 149 L N 1.252 122.363 121.223 -0.186 0.000 2.543 149 L HA 0.392 4.733 4.340 0.001 0.000 0.265 149 L C -1.761 175.115 176.870 0.011 0.000 0.945 149 L CA -0.413 54.413 54.840 -0.023 0.000 0.869 149 L CB 2.225 44.352 42.059 0.114 0.000 1.294 149 L HN -0.205 nan 8.230 nan 0.000 0.405 150 I N 5.738 126.306 120.570 -0.003 0.000 2.336 150 I HA 0.423 4.594 4.170 0.001 0.000 0.292 150 I C -0.419 175.710 176.117 0.020 0.000 0.991 150 I CA -0.444 60.858 61.300 0.004 0.000 1.227 150 I CB 1.506 39.448 38.000 -0.096 0.000 1.366 150 I HN 0.466 nan 8.210 nan 0.000 0.466 151 I N 6.769 127.376 120.570 0.062 0.000 2.307 151 I HA 0.122 4.292 4.170 0.001 0.000 0.289 151 I C -0.762 175.403 176.117 0.079 0.000 1.021 151 I CA -0.657 60.678 61.300 0.058 0.000 1.224 151 I CB 0.632 38.673 38.000 0.068 0.000 1.376 151 I HN 0.460 nan 8.210 nan 0.000 0.470 152 Y N 8.064 128.303 120.300 -0.101 0.000 2.535 152 Y HA 0.354 4.904 4.550 0.001 0.000 0.349 152 Y C -0.240 175.598 175.900 -0.104 0.000 0.992 152 Y CA -1.407 56.631 58.100 -0.104 0.000 1.248 152 Y CB 0.441 38.812 38.460 -0.149 0.000 1.124 152 Y HN 0.383 nan 8.280 nan 0.000 0.520 153 L N 7.973 129.216 121.223 0.033 0.000 2.505 153 L HA 0.235 4.575 4.340 0.001 0.000 0.279 153 L C 0.795 177.501 176.870 -0.273 0.000 1.211 153 L CA 0.167 54.916 54.840 -0.152 0.000 1.059 153 L CB -0.221 41.784 42.059 -0.090 0.000 1.340 153 L HN 0.484 nan 8.230 nan 0.000 0.447 154 R N 2.599 122.753 120.500 -0.577 0.000 2.389 154 R HA 0.369 4.709 4.340 0.001 0.000 0.295 154 R C -0.142 176.017 176.300 -0.235 0.000 1.075 154 R CA 0.017 55.709 56.100 -0.680 0.000 1.005 154 R CB 0.919 30.702 30.300 -0.863 0.000 0.987 154 R HN 0.652 nan 8.270 nan 0.000 0.452 155 T N -0.273 114.238 114.554 -0.072 0.000 2.864 155 T HA 0.383 4.734 4.350 0.001 0.000 0.299 155 T C -0.451 174.275 174.700 0.044 0.000 1.166 155 T CA -0.974 61.122 62.100 -0.006 0.000 1.007 155 T CB 1.541 70.414 68.868 0.009 0.000 1.219 155 T HN 0.521 nan 8.240 nan 0.000 0.506 156 S N 0.382 116.057 115.700 -0.042 0.000 2.616 156 S HA 0.511 4.982 4.470 0.001 0.000 0.277 156 S C -2.016 172.502 174.600 -0.137 0.000 1.234 156 S CA -1.378 56.713 58.200 -0.182 0.000 1.028 156 S CB 0.921 64.039 63.200 -0.137 0.000 0.988 156 S HN 0.528 nan 8.310 nan 0.000 0.522 157 P HA -0.102 nan 4.420 nan 0.000 0.218 157 P C 0.937 178.253 177.300 0.026 0.000 1.148 157 P CA 1.219 64.281 63.100 -0.063 0.000 0.822 157 P CB 0.023 31.668 31.700 -0.092 0.000 0.784 158 E N -0.759 119.435 120.200 -0.010 0.000 2.072 158 E HA -0.092 4.258 4.350 0.001 0.000 0.191 158 E C 1.973 178.621 176.600 0.080 0.000 0.985 158 E CA 0.906 57.323 56.400 0.028 0.000 0.801 158 E CB -0.597 29.095 29.700 -0.014 0.000 0.750 158 E HN 0.042 nan 8.360 nan 0.000 0.452 159 V N 1.631 121.570 119.914 0.042 0.000 2.261 159 V HA -0.283 3.837 4.120 0.001 0.000 0.246 159 V C 2.404 178.541 176.094 0.071 0.000 1.047 159 V CA 1.880 64.208 62.300 0.047 0.000 1.015 159 V CB -0.867 30.968 31.823 0.020 0.000 0.642 159 V HN 0.330 nan 8.190 nan 0.000 0.446 160 A N -0.876 121.987 122.820 0.072 0.000 1.917 160 A HA -0.333 3.988 4.320 0.001 0.000 0.219 160 A C 2.178 179.823 177.584 0.102 0.000 1.182 160 A CA 2.455 54.542 52.037 0.082 0.000 0.633 160 A CB -0.938 18.115 19.000 0.087 0.000 0.819 160 A HN 0.670 nan 8.150 nan 0.000 0.448 161 Y N 0.290 120.607 120.300 0.028 0.000 2.181 161 Y HA -0.217 4.334 4.550 0.001 0.000 0.288 161 Y C 2.436 178.351 175.900 0.024 0.000 1.146 161 Y CA 2.358 60.477 58.100 0.032 0.000 1.164 161 Y CB -0.095 38.379 38.460 0.024 0.000 0.982 161 Y HN 0.435 nan 8.280 nan 0.000 0.515 162 E N 0.349 120.650 120.200 0.168 0.000 2.072 162 E HA -0.139 4.211 4.350 0.001 0.000 0.190 162 E C 2.229 178.834 176.600 0.008 0.000 0.982 162 E CA 1.434 57.895 56.400 0.102 0.000 0.803 162 E CB -0.223 29.542 29.700 0.109 0.000 0.755 162 E HN 0.390 nan 8.360 nan 0.000 0.453 163 R N 0.018 120.527 120.500 0.014 0.000 2.091 163 R HA -0.114 4.226 4.340 0.001 0.000 0.238 163 R C 2.535 178.815 176.300 -0.032 0.000 1.136 163 R CA 1.660 57.762 56.100 0.002 0.000 0.959 163 R CB -0.556 29.757 30.300 0.022 0.000 0.856 163 R HN 0.293 nan 8.270 nan 0.000 0.437 164 I N 0.920 121.446 120.570 -0.073 0.000 2.127 164 I HA -0.333 3.838 4.170 0.001 0.000 0.241 164 I C 2.612 178.639 176.117 -0.151 0.000 1.075 164 I CA 1.734 62.965 61.300 -0.114 0.000 1.334 164 I CB -0.314 37.585 38.000 -0.169 0.000 1.040 164 I HN 0.206 nan 8.210 nan 0.000 0.405 165 R N 0.872 121.235 120.500 -0.229 0.000 2.148 165 R HA -0.132 4.208 4.340 0.001 0.000 0.227 165 R C 2.011 178.262 176.300 -0.082 0.000 1.103 165 R CA 1.061 57.053 56.100 -0.180 0.000 0.983 165 R CB -0.605 29.574 30.300 -0.202 0.000 0.874 165 R HN 0.415 nan 8.270 nan 0.000 0.451 166 Q N 0.712 120.479 119.800 -0.055 0.000 2.046 166 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 166 Q C 2.273 178.259 176.000 -0.023 0.000 0.975 166 Q CA 1.681 57.469 55.803 -0.025 0.000 0.836 166 Q CB -0.176 28.556 28.738 -0.010 0.000 0.896 166 Q HN 0.436 nan 8.270 nan 0.000 0.428 167 R N 0.472 120.957 120.500 -0.026 0.000 2.091 167 R HA -0.129 4.211 4.340 0.001 0.000 0.238 167 R C 0.529 176.816 176.300 -0.022 0.000 1.136 167 R CA 1.284 57.374 56.100 -0.017 0.000 0.959 167 R CB -0.187 30.108 30.300 -0.009 0.000 0.856 167 R HN 0.210 nan 8.270 nan 0.000 0.437 168 A N 0.706 123.502 122.820 -0.039 0.000 2.815 168 A HA -0.177 4.144 4.320 0.001 0.000 0.292 168 A C -0.557 177.007 177.584 -0.032 0.000 1.457 168 A CA 0.840 52.852 52.037 -0.042 0.000 0.735 168 A CB -1.844 17.137 19.000 -0.032 0.000 1.056 168 A HN 0.523 nan 8.150 nan 0.000 0.474 169 R N 0.765 121.247 120.500 -0.030 0.000 2.370 169 R HA 0.277 4.617 4.340 0.001 0.000 0.309 169 R C 1.910 178.190 176.300 -0.033 0.000 1.059 169 R CA 0.433 56.525 56.100 -0.015 0.000 0.981 169 R CB 0.559 30.867 30.300 0.013 0.000 0.972 169 R HN 1.070 nan 8.270 nan 0.000 0.437 170 S N 2.925 118.611 115.700 -0.023 0.000 2.380 170 S HA -0.275 4.195 4.470 0.001 0.000 0.229 170 S C 1.258 175.833 174.600 -0.041 0.000 1.043 170 S CA 1.716 59.898 58.200 -0.031 0.000 1.038 170 S CB -0.084 63.105 63.200 -0.018 0.000 0.872 170 S HN 0.661 nan 8.310 nan 0.000 0.456 171 E N 1.584 121.777 120.200 -0.011 0.000 2.118 171 E HA -0.089 4.261 4.350 0.001 0.000 0.195 171 E C 1.957 178.461 176.600 -0.159 0.000 0.992 171 E CA 1.539 57.949 56.400 0.016 0.000 0.804 171 E CB -0.277 29.510 29.700 0.145 0.000 0.741 171 E HN 0.776 nan 8.360 nan 0.000 0.458 172 E N 0.091 120.176 120.200 -0.193 0.000 2.479 172 E HA 0.009 4.359 4.350 0.001 0.000 0.193 172 E C 1.232 177.644 176.600 -0.314 0.000 1.049 172 E CA 0.388 56.564 56.400 -0.373 0.000 0.870 172 E CB 0.214 29.810 29.700 -0.174 0.000 0.944 172 E HN 0.208 nan 8.360 nan 0.000 0.492 173 S N -0.686 114.884 115.700 -0.217 0.000 2.547 173 S HA -0.086 4.385 4.470 0.001 0.000 0.235 173 S C 1.490 176.012 174.600 -0.129 0.000 0.980 173 S CA 0.255 58.367 58.200 -0.147 0.000 0.941 173 S CB -0.150 62.995 63.200 -0.092 0.000 0.763 173 S HN 0.277 nan 8.310 nan 0.000 0.532 174 C N 1.087 120.277 119.300 -0.184 0.000 3.385 174 C HA 0.459 4.919 4.460 0.001 0.000 0.288 174 C C 0.582 175.500 174.990 -0.120 0.000 1.429 174 C CA -0.757 58.191 59.018 -0.117 0.000 1.778 174 C CB -0.803 26.877 27.740 -0.100 0.000 2.503 174 C HN 0.403 nan 8.230 nan 0.000 0.646 175 V N 4.457 124.257 119.914 -0.189 0.000 2.452 175 V HA 0.075 4.196 4.120 0.001 0.000 0.286 175 V C -1.955 174.225 176.094 0.142 0.000 0.995 175 V CA 0.096 62.344 62.300 -0.086 0.000 1.116 175 V CB -0.138 31.637 31.823 -0.079 0.000 0.954 175 V HN 0.364 nan 8.190 nan 0.000 0.473 176 P HA 0.139 nan 4.420 nan 0.000 0.275 176 P C 0.677 178.154 177.300 0.294 0.000 1.227 176 P CA -0.567 62.660 63.100 0.211 0.000 0.781 176 P CB 0.864 32.645 31.700 0.135 0.000 0.906 177 L N 3.590 124.933 121.223 0.199 0.000 2.081 177 L HA -0.228 4.112 4.340 0.001 0.000 0.212 177 L C 1.994 178.936 176.870 0.121 0.000 1.080 177 L CA 2.004 56.913 54.840 0.116 0.000 0.754 177 L CB -0.747 41.207 42.059 -0.175 0.000 0.893 177 L HN 0.302 nan 8.230 nan 0.000 0.433 178 K N -1.613 118.853 120.400 0.110 0.000 2.020 178 K HA -0.287 4.034 4.320 0.001 0.000 0.212 178 K C 2.158 178.864 176.600 0.177 0.000 1.050 178 K CA 2.194 58.551 56.287 0.116 0.000 0.929 178 K CB -0.641 31.923 32.500 0.107 0.000 0.714 178 K HN 0.373 nan 8.250 nan 0.000 0.443 179 Y N 1.757 122.113 120.300 0.092 0.000 2.114 179 Y HA -0.236 4.315 4.550 0.001 0.000 0.282 179 Y C 1.886 177.855 175.900 0.117 0.000 1.165 179 Y CA 1.533 59.699 58.100 0.110 0.000 1.148 179 Y CB -0.391 38.154 38.460 0.140 0.000 0.972 179 Y HN -0.004 nan 8.280 nan 0.000 0.504 180 L N -0.265 121.054 121.223 0.160 0.000 2.265 180 L HA -0.235 4.105 4.340 0.001 0.000 0.215 180 L C 2.342 179.249 176.870 0.060 0.000 1.117 180 L CA 1.308 56.194 54.840 0.076 0.000 0.782 180 L CB -0.459 41.706 42.059 0.176 0.000 0.914 180 L HN 0.327 nan 8.230 nan 0.000 0.441 181 Q N -0.370 119.471 119.800 0.069 0.000 2.096 181 Q HA -0.154 4.187 4.340 0.001 0.000 0.197 181 Q C 2.047 178.099 176.000 0.088 0.000 0.964 181 Q CA 1.021 56.870 55.803 0.077 0.000 0.838 181 Q CB 0.068 28.836 28.738 0.051 0.000 0.906 181 Q HN 0.495 nan 8.270 nan 0.000 0.444 182 E N 0.765 120.986 120.200 0.036 0.000 2.058 182 E HA -0.194 4.156 4.350 0.001 0.000 0.194 182 E C 1.976 178.552 176.600 -0.040 0.000 0.997 182 E CA 1.023 57.425 56.400 0.004 0.000 0.801 182 E CB -0.076 29.623 29.700 -0.002 0.000 0.746 182 E HN 0.276 nan 8.360 nan 0.000 0.450 183 L N 0.024 121.164 121.223 -0.139 0.000 2.017 183 L HA -0.209 4.131 4.340 0.001 0.000 0.208 183 L C 2.605 179.543 176.870 0.114 0.000 1.073 183 L CA 1.469 56.229 54.840 -0.133 0.000 0.745 183 L CB -0.564 41.305 42.059 -0.316 0.000 0.894 183 L HN 0.247 nan 8.230 nan 0.000 0.432 184 H N 0.413 119.494 119.070 0.018 0.000 2.265 184 H HA -0.235 4.321 4.556 0.000 0.000 0.293 184 H C 2.229 177.632 175.328 0.125 0.000 1.089 184 H CA 2.192 58.282 56.048 0.071 0.000 1.244 184 H CB 0.124 29.914 29.762 0.047 0.000 1.355 184 H HN 0.169 nan 8.280 nan 0.000 0.485 185 E N 0.355 120.630 120.200 0.126 0.000 2.049 185 E HA -0.178 4.172 4.350 0.001 0.000 0.198 185 E C 2.667 179.287 176.600 0.033 0.000 1.007 185 E CA 1.408 57.853 56.400 0.076 0.000 0.809 185 E CB -0.552 29.208 29.700 0.099 0.000 0.749 185 E HN 0.537 nan 8.360 nan 0.000 0.450 186 L N -0.071 121.175 121.223 0.039 0.000 2.083 186 L HA -0.196 4.144 4.340 0.001 0.000 0.209 186 L C 2.436 179.316 176.870 0.017 0.000 1.083 186 L CA 1.259 56.108 54.840 0.014 0.000 0.752 186 L CB -0.512 41.522 42.059 -0.041 0.000 0.899 186 L HN 0.176 nan 8.230 nan 0.000 0.433 187 H N -0.461 118.581 119.070 -0.046 0.000 2.422 187 H HA -0.134 4.422 4.556 0.000 0.000 0.298 187 H C 2.273 177.422 175.328 -0.299 0.000 1.098 187 H CA 1.284 57.255 56.048 -0.127 0.000 1.315 187 H CB 0.094 29.744 29.762 -0.187 0.000 1.382 187 H HN 0.278 nan 8.280 nan 0.000 0.523 188 E N 0.492 120.622 120.200 -0.118 0.000 2.028 188 E HA -0.138 4.212 4.350 0.001 0.000 0.191 188 E C 1.781 178.273 176.600 -0.181 0.000 0.988 188 E CA 1.030 57.313 56.400 -0.195 0.000 0.799 188 E CB -0.215 29.390 29.700 -0.158 0.000 0.755 188 E HN 0.527 nan 8.360 nan 0.000 0.447 189 D N 0.215 120.624 120.400 0.015 0.000 2.133 189 D HA -0.189 4.451 4.640 0.001 0.000 0.192 189 D C 1.626 177.953 176.300 0.046 0.000 1.001 189 D CA 1.004 55.059 54.000 0.091 0.000 0.844 189 D CB -0.447 40.402 40.800 0.083 0.000 0.944 189 D HN 0.270 nan 8.370 nan 0.000 0.447 190 W N 0.982 122.168 121.300 -0.190 0.000 2.408 190 W HA 0.029 4.690 4.660 0.001 0.000 0.311 190 W C 1.720 178.097 176.519 -0.238 0.000 1.190 190 W CA 0.912 58.109 57.345 -0.246 0.000 1.321 190 W CB -0.574 28.738 29.460 -0.248 0.000 1.143 190 W HN -0.074 nan 8.180 nan 0.000 0.501 191 L N -0.224 120.678 121.223 -0.535 0.000 2.585 191 L HA 0.157 4.497 4.340 0.001 0.000 0.226 191 L C 1.769 178.400 176.870 -0.398 0.000 1.113 191 L CA 0.166 54.548 54.840 -0.763 0.000 0.876 191 L CB 0.036 41.432 42.059 -1.105 0.000 1.072 191 L HN -0.008 nan 8.230 nan 0.000 0.468 192 I N -2.038 118.339 120.570 -0.323 0.000 3.878 192 I HA -0.026 4.144 4.170 0.001 0.000 0.273 192 I C 1.302 177.290 176.117 -0.215 0.000 1.165 192 I CA 0.099 61.231 61.300 -0.280 0.000 1.360 192 I CB 0.430 38.210 38.000 -0.366 0.000 1.539 192 I HN 0.123 nan 8.210 nan 0.000 0.447 193 H N 0.909 119.954 119.070 -0.042 0.000 2.536 193 H HA 0.128 4.685 4.556 0.001 0.000 0.276 193 H C -0.101 175.204 175.328 -0.040 0.000 1.019 193 H CA -0.270 55.760 56.048 -0.031 0.000 1.159 193 H CB 0.175 29.927 29.762 -0.017 0.000 1.373 193 H HN 0.085 nan 8.280 nan 0.000 0.584 194 Q N 0.324 120.125 119.800 0.003 0.000 2.411 194 Q HA -0.235 4.105 4.340 0.001 0.000 0.305 194 Q C 0.764 176.761 176.000 -0.004 0.000 1.273 194 Q CA 0.317 56.107 55.803 -0.020 0.000 0.895 194 Q CB -1.113 27.612 28.738 -0.021 0.000 1.198 194 Q HN 0.575 nan 8.270 nan 0.000 0.470 195 R N -0.854 119.650 120.500 0.007 0.000 2.276 195 R HA 0.115 4.455 4.340 0.001 0.000 0.196 195 R C 0.208 176.463 176.300 -0.076 0.000 0.961 195 R CA 0.147 56.240 56.100 -0.012 0.000 1.024 195 R CB 0.513 30.822 30.300 0.016 0.000 0.940 195 R HN -0.003 nan 8.270 nan 0.000 0.480 196 R N 0.522 120.944 120.500 -0.131 0.000 2.540 196 R HA 0.203 4.543 4.340 0.001 0.000 0.287 196 R C -1.664 174.488 176.300 -0.247 0.000 0.980 196 R CA -2.529 53.363 56.100 -0.347 0.000 0.966 196 R CB 0.389 30.135 30.300 -0.923 0.000 1.106 196 R HN -0.102 nan 8.270 nan 0.000 0.480 197 P HA -0.234 nan 4.420 nan 0.000 0.217 197 P C 0.349 177.618 177.300 -0.052 0.000 1.158 197 P CA 1.209 64.263 63.100 -0.076 0.000 0.887 197 P CB 0.201 31.899 31.700 -0.004 0.000 0.792 198 Q N 1.063 120.831 119.800 -0.052 0.000 2.361 198 Q HA 0.141 4.482 4.340 0.001 0.000 0.276 198 Q C -0.596 175.383 176.000 -0.034 0.000 1.022 198 Q CA 0.759 56.547 55.803 -0.024 0.000 0.898 198 Q CB 0.213 28.956 28.738 0.009 0.000 1.246 198 Q HN 0.183 nan 8.270 nan 0.000 0.410 199 S N 2.644 118.301 115.700 -0.072 0.000 2.652 199 S HA 0.471 4.941 4.470 0.001 0.000 0.273 199 S C -0.459 174.087 174.600 -0.090 0.000 1.172 199 S CA -0.993 57.163 58.200 -0.074 0.000 1.009 199 S CB 0.049 63.217 63.200 -0.053 0.000 1.094 199 S HN 0.818 nan 8.310 nan 0.000 0.471 200 C N 1.486 120.722 119.300 -0.107 0.000 3.235 200 C HA 0.763 5.224 4.460 0.001 0.000 0.351 200 C C -0.740 174.201 174.990 -0.082 0.000 1.520 200 C CA -1.019 57.945 59.018 -0.089 0.000 1.474 200 C CB 0.814 28.490 27.740 -0.106 0.000 2.019 200 C HN 0.816 nan 8.230 nan 0.000 0.446 201 K N 1.297 121.665 120.400 -0.055 0.000 2.451 201 K HA 0.428 4.748 4.320 0.001 0.000 0.280 201 K C -0.678 175.893 176.600 -0.049 0.000 1.020 201 K CA 0.175 56.442 56.287 -0.034 0.000 1.008 201 K CB 0.699 33.206 32.500 0.011 0.000 0.917 201 K HN 0.607 nan 8.250 nan 0.000 0.478 202 V N 4.352 124.231 119.914 -0.058 0.000 2.448 202 V HA 0.261 4.382 4.120 0.001 0.000 0.295 202 V C -0.546 175.534 176.094 -0.024 0.000 1.025 202 V CA -1.042 61.215 62.300 -0.072 0.000 0.859 202 V CB 1.565 33.302 31.823 -0.143 0.000 0.988 202 V HN 0.511 nan 8.190 nan 0.000 0.431 203 L N 6.535 127.760 121.223 0.003 0.000 2.294 203 L HA 0.603 4.943 4.340 0.001 0.000 0.283 203 L C -0.334 176.542 176.870 0.009 0.000 1.015 203 L CA 0.010 54.859 54.840 0.016 0.000 0.831 203 L CB 1.605 43.689 42.059 0.042 0.000 1.217 203 L HN 0.482 nan 8.230 nan 0.000 0.420 204 V N 6.310 126.217 119.914 -0.012 0.000 2.432 204 V HA 0.379 4.499 4.120 0.001 0.000 0.271 204 V C -0.117 175.917 176.094 -0.102 0.000 1.046 204 V CA -0.462 61.802 62.300 -0.061 0.000 0.945 204 V CB 1.100 32.880 31.823 -0.070 0.000 0.992 204 V HN 0.468 nan 8.190 nan 0.000 0.471 205 L N 4.036 125.162 121.223 -0.162 0.000 2.346 205 L HA 0.561 4.902 4.340 0.001 0.000 0.276 205 L C -0.162 176.593 176.870 -0.190 0.000 1.006 205 L CA -0.261 54.490 54.840 -0.148 0.000 0.817 205 L CB 1.657 43.624 42.059 -0.154 0.000 1.272 205 L HN 0.592 nan 8.230 nan 0.000 0.421 206 D N 1.879 122.202 120.400 -0.129 0.000 2.256 206 D HA 0.590 5.230 4.640 0.001 0.000 0.250 206 D C -0.349 175.899 176.300 -0.086 0.000 1.093 206 D CA -0.072 53.858 54.000 -0.116 0.000 0.882 206 D CB 1.713 42.468 40.800 -0.075 0.000 1.185 206 D HN 0.591 nan 8.370 nan 0.000 0.437 207 A N 3.692 126.463 122.820 -0.081 0.000 2.959 207 A HA 0.314 4.635 4.320 0.001 0.000 0.280 207 A C -0.606 176.967 177.584 -0.020 0.000 0.953 207 A CA -0.634 51.376 52.037 -0.045 0.000 1.047 207 A CB 0.155 19.120 19.000 -0.058 0.000 1.147 207 A HN 0.422 nan 8.150 nan 0.000 0.489 208 D N 0.000 120.390 120.400 -0.017 0.000 6.856 208 D HA 0.000 4.640 4.640 0.001 0.000 0.175 208 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 208 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683