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 2vp9_1_C 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 0.000 174.715 174.700 0.026 0.000 1.109 12 T CA 0.000 62.105 62.100 0.009 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 K N 1.233 121.647 120.400 0.025 0.000 2.202 13 K HA 0.469 4.789 4.320 -0.000 0.000 0.264 13 K C -0.462 176.204 176.600 0.110 0.000 1.010 13 K CA -0.674 55.650 56.287 0.061 0.000 0.940 13 K CB 0.431 32.975 32.500 0.073 0.000 0.983 13 K HN 0.293 nan 8.250 nan 0.000 0.475 14 Y N 1.370 121.685 120.300 0.025 0.000 2.702 14 Y HA -0.029 4.521 4.550 -0.000 0.000 0.336 14 Y C 1.006 176.953 175.900 0.079 0.000 1.235 14 Y CA 1.205 59.331 58.100 0.042 0.000 1.492 14 Y CB 0.210 38.694 38.460 0.040 0.000 1.308 14 Y HN 0.863 nan 8.280 nan 0.000 0.589 15 A N 2.965 125.398 122.820 -0.644 0.000 3.721 15 A HA -0.366 3.954 4.320 -0.000 0.000 0.270 15 A C 0.786 178.295 177.584 -0.125 0.000 1.036 15 A CA 1.132 52.889 52.037 -0.467 0.000 1.102 15 A CB -2.545 16.198 19.000 -0.428 0.000 1.100 15 A HN 0.868 nan 8.150 nan 0.000 0.887 16 E N -0.270 119.863 120.200 -0.112 0.000 2.568 16 E HA 0.304 4.654 4.350 -0.000 0.000 0.262 16 E C 1.379 177.802 176.600 -0.296 0.000 0.961 16 E CA 1.417 57.628 56.400 -0.314 0.000 0.945 16 E CB -0.190 29.404 29.700 -0.178 0.000 0.924 16 E HN 1.925 nan 8.360 nan 0.000 0.467 17 G N 3.404 111.950 108.800 -0.424 0.000 2.269 17 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.277 17 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.277 17 G C 0.664 175.499 174.900 -0.109 0.000 1.008 17 G CA 1.026 45.998 45.100 -0.212 0.000 0.774 17 G HN 0.786 nan 8.290 nan 0.000 0.511 18 T N -3.828 110.676 114.554 -0.085 0.000 3.129 18 T HA 0.503 4.853 4.350 -0.000 0.000 0.267 18 T C 0.452 175.157 174.700 0.009 0.000 1.018 18 T CA 0.153 62.229 62.100 -0.041 0.000 0.903 18 T CB 0.621 69.444 68.868 -0.075 0.000 1.067 18 T HN 0.298 nan 8.240 nan 0.000 0.549 19 Q N 2.268 122.099 119.800 0.051 0.000 2.365 19 Q HA 0.516 4.856 4.340 -0.000 0.000 0.269 19 Q C -2.716 173.341 176.000 0.096 0.000 1.061 19 Q CA -1.863 53.995 55.803 0.093 0.000 0.816 19 Q CB 2.705 31.542 28.738 0.164 0.000 1.325 19 Q HN 0.274 nan 8.270 nan 0.000 0.446 20 P HA 0.268 nan 4.420 nan 0.000 0.284 20 P C -0.383 177.012 177.300 0.159 0.000 1.292 20 P CA -0.705 62.470 63.100 0.124 0.000 0.800 20 P CB 0.592 32.362 31.700 0.116 0.000 1.188 21 F N 0.731 120.708 119.950 0.046 0.000 2.548 21 F HA -0.005 4.522 4.527 -0.000 0.000 0.403 21 F C 0.066 175.894 175.800 0.047 0.000 1.004 21 F CA 1.396 59.424 58.000 0.046 0.000 1.177 21 F CB -0.165 38.855 39.000 0.034 0.000 0.974 21 F HN 0.077 nan 8.300 nan 0.000 0.541 22 T N 6.288 120.662 114.554 -0.300 0.000 2.824 22 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 22 T C -0.827 173.747 174.700 -0.210 0.000 0.993 22 T CA -0.614 61.407 62.100 -0.132 0.000 0.967 22 T CB 1.527 70.366 68.868 -0.047 0.000 0.960 22 T HN 0.306 nan 8.240 nan 0.000 0.441 23 V N 4.884 124.770 119.914 -0.046 0.000 2.459 23 V HA 0.506 4.625 4.120 -0.000 0.000 0.295 23 V C -0.439 175.667 176.094 0.021 0.000 1.029 23 V CA -0.843 61.449 62.300 -0.013 0.000 0.874 23 V CB 1.521 33.380 31.823 0.059 0.000 0.985 23 V HN 0.703 nan 8.190 nan 0.000 0.438 24 L N 5.606 126.860 121.223 0.053 0.000 2.296 24 L HA 0.558 4.898 4.340 -0.000 0.000 0.286 24 L C -0.597 176.337 176.870 0.106 0.000 1.023 24 L CA -0.644 54.261 54.840 0.109 0.000 0.812 24 L CB 1.513 43.692 42.059 0.201 0.000 1.223 24 L HN 0.387 nan 8.230 nan 0.000 0.421 25 I N 3.182 123.821 120.570 0.114 0.000 2.301 25 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 25 I C 0.299 176.525 176.117 0.182 0.000 1.046 25 I CA -0.150 61.227 61.300 0.127 0.000 1.282 25 I CB 0.533 38.619 38.000 0.143 0.000 1.409 25 I HN 0.597 nan 8.210 nan 0.000 0.484 26 E N 4.267 124.581 120.200 0.189 0.000 2.221 26 E HA 0.847 5.197 4.350 -0.000 0.000 0.268 26 E C 0.083 176.884 176.600 0.335 0.000 0.933 26 E CA -0.634 55.937 56.400 0.286 0.000 0.809 26 E CB 3.026 32.835 29.700 0.183 0.000 1.190 26 E HN 0.813 nan 8.360 nan 0.000 0.406 27 G N 1.503 110.547 108.800 0.406 0.000 2.361 27 G HA2 0.023 3.983 3.960 -0.000 0.000 0.299 27 G HA3 0.023 3.983 3.960 -0.000 0.000 0.299 27 G C -0.761 174.178 174.900 0.066 0.000 1.544 27 G CA -0.920 44.337 45.100 0.262 0.000 0.860 27 G HN 0.315 nan 8.290 nan 0.000 0.610 28 N N -0.573 118.041 118.700 -0.144 0.000 2.297 28 N HA 0.186 4.926 4.740 -0.000 0.000 0.232 28 N C 0.983 176.573 175.510 0.133 0.000 1.311 28 N CA -0.294 52.683 53.050 -0.122 0.000 0.897 28 N CB 0.264 38.706 38.487 -0.076 0.000 1.137 28 N HN 0.462 nan 8.380 nan 0.000 0.449 29 I N 0.424 121.124 120.570 0.216 0.000 2.710 29 I HA 0.024 4.194 4.170 -0.000 0.000 0.286 29 I C 1.558 177.780 176.117 0.175 0.000 1.181 29 I CA 0.469 61.919 61.300 0.251 0.000 1.430 29 I CB -0.056 38.131 38.000 0.312 0.000 1.367 29 I HN 0.747 nan 8.210 nan 0.000 0.577 30 G N 4.118 113.014 108.800 0.159 0.000 2.176 30 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 30 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 30 G C 0.627 175.587 174.900 0.099 0.000 1.024 30 G CA 0.496 45.671 45.100 0.125 0.000 0.755 30 G HN 0.834 nan 8.290 nan 0.000 0.507 31 S N -0.944 114.815 115.700 0.099 0.000 2.577 31 S HA 0.461 4.931 4.470 -0.000 0.000 0.219 31 S C 1.855 176.498 174.600 0.072 0.000 0.962 31 S CA 0.870 59.113 58.200 0.072 0.000 0.921 31 S CB 0.577 63.820 63.200 0.071 0.000 0.789 31 S HN 2.261 nan 8.310 nan 0.000 0.497 32 G N 1.700 110.554 108.800 0.091 0.000 2.137 32 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 32 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 32 G C 0.680 175.665 174.900 0.141 0.000 1.002 32 G CA 0.446 45.608 45.100 0.102 0.000 0.702 32 G HN 0.514 nan 8.290 nan 0.000 0.515 33 K N -0.572 119.914 120.400 0.144 0.000 2.026 33 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 33 K C 2.678 179.389 176.600 0.185 0.000 1.048 33 K CA 1.845 58.242 56.287 0.184 0.000 0.929 33 K CB -0.322 32.279 32.500 0.168 0.000 0.713 33 K HN 0.361 nan 8.250 nan 0.000 0.439 34 T N 0.781 115.409 114.554 0.124 0.000 2.684 34 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 34 T C 1.956 176.690 174.700 0.058 0.000 1.036 34 T CA 1.927 64.076 62.100 0.081 0.000 1.148 34 T CB -0.460 68.441 68.868 0.055 0.000 0.863 34 T HN 0.283 nan 8.240 nan 0.000 0.436 35 T N 0.932 115.518 114.554 0.054 0.000 2.622 35 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 35 T C 1.614 176.273 174.700 -0.067 0.000 1.047 35 T CA 1.561 63.651 62.100 -0.015 0.000 1.159 35 T CB -0.657 68.228 68.868 0.028 0.000 0.863 35 T HN 0.432 nan 8.240 nan 0.000 0.422 36 Y N 1.527 121.819 120.300 -0.015 0.000 2.139 36 Y HA -0.152 4.398 4.550 -0.000 0.000 0.282 36 Y C 1.995 178.003 175.900 0.180 0.000 1.179 36 Y CA 1.274 59.430 58.100 0.093 0.000 1.161 36 Y CB -0.517 38.049 38.460 0.177 0.000 0.970 36 Y HN 0.159 nan 8.280 nan 0.000 0.511 37 L N 0.061 121.383 121.223 0.166 0.000 2.395 37 L HA -0.157 4.183 4.340 -0.000 0.000 0.218 37 L C 1.914 178.864 176.870 0.133 0.000 1.130 37 L CA 0.511 55.457 54.840 0.177 0.000 0.826 37 L CB -0.472 41.664 42.059 0.129 0.000 0.941 37 L HN 0.229 nan 8.230 nan 0.000 0.451 38 N N -0.621 118.060 118.700 -0.032 0.000 2.289 38 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 38 N C 1.664 177.149 175.510 -0.042 0.000 1.016 38 N CA 1.003 54.013 53.050 -0.067 0.000 0.872 38 N CB -0.213 38.191 38.487 -0.138 0.000 0.973 38 N HN 0.389 nan 8.380 nan 0.000 0.433 39 H N -1.029 118.028 119.070 -0.021 0.000 2.521 39 H HA 0.002 4.558 4.556 -0.000 0.000 0.286 39 H C 0.971 176.194 175.328 -0.174 0.000 1.034 39 H CA 0.544 56.489 56.048 -0.170 0.000 1.278 39 H CB -0.251 29.294 29.762 -0.362 0.000 1.386 39 H HN 0.267 nan 8.280 nan 0.000 0.567 40 F N 0.029 120.052 119.950 0.122 0.000 2.727 40 F HA 0.119 4.646 4.527 -0.000 0.000 0.302 40 F C 2.210 178.130 175.800 0.199 0.000 1.097 40 F CA -0.040 58.109 58.000 0.248 0.000 1.330 40 F CB 0.362 39.430 39.000 0.113 0.000 1.084 40 F HN 0.085 nan 8.300 nan 0.000 0.578 41 E N 1.437 121.751 120.200 0.190 0.000 2.106 41 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 41 E C 2.016 178.597 176.600 -0.030 0.000 0.984 41 E CA 1.172 57.619 56.400 0.079 0.000 0.806 41 E CB 0.076 29.796 29.700 0.034 0.000 0.750 41 E HN 0.408 nan 8.360 nan 0.000 0.458 42 K N -0.459 119.818 120.400 -0.205 0.000 2.281 42 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 42 K C 0.918 177.272 176.600 -0.410 0.000 1.046 42 K CA 1.399 57.447 56.287 -0.398 0.000 0.938 42 K CB -0.320 31.805 32.500 -0.625 0.000 0.737 42 K HN 0.323 nan 8.250 nan 0.000 0.458 43 Y N 1.058 121.388 120.300 0.049 0.000 2.468 43 Y HA 0.211 4.761 4.550 -0.000 0.000 0.268 43 Y C 1.629 177.570 175.900 0.067 0.000 1.177 43 Y CA -0.589 57.548 58.100 0.062 0.000 1.265 43 Y CB 0.282 38.798 38.460 0.094 0.000 1.103 43 Y HN -0.127 nan 8.280 nan 0.000 0.522 44 K N 0.802 121.291 120.400 0.148 0.000 2.148 44 K HA -0.270 4.050 4.320 -0.000 0.000 0.213 44 K C 0.985 177.638 176.600 0.089 0.000 1.050 44 K CA 1.666 58.014 56.287 0.102 0.000 0.932 44 K CB -0.312 32.219 32.500 0.051 0.000 0.717 44 K HN 0.433 nan 8.250 nan 0.000 0.462 45 N N 0.661 119.411 118.700 0.082 0.000 2.459 45 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 45 N C 0.430 175.986 175.510 0.076 0.000 1.046 45 N CA 1.105 54.195 53.050 0.066 0.000 0.904 45 N CB 0.059 38.576 38.487 0.051 0.000 0.964 45 N HN 0.338 nan 8.380 nan 0.000 0.444 46 D N -1.138 119.326 120.400 0.107 0.000 2.500 46 D HA 0.299 4.939 4.640 -0.000 0.000 0.218 46 D C -0.299 176.058 176.300 0.094 0.000 1.140 46 D CA 0.030 54.086 54.000 0.094 0.000 0.830 46 D CB 1.434 42.295 40.800 0.102 0.000 1.055 46 D HN 0.082 nan 8.370 nan 0.000 0.512 47 I N 0.991 121.629 120.570 0.113 0.000 2.447 47 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 47 I C -0.667 175.500 176.117 0.084 0.000 1.023 47 I CA -1.002 60.363 61.300 0.107 0.000 1.083 47 I CB 2.075 40.169 38.000 0.158 0.000 1.245 47 I HN 0.022 nan 8.210 nan 0.000 0.434 48 C N 8.074 127.410 119.300 0.061 0.000 2.576 48 C HA 0.392 4.852 4.460 -0.000 0.000 0.401 48 C C -0.154 174.852 174.990 0.025 0.000 1.314 48 C CA -0.234 58.809 59.018 0.041 0.000 1.855 48 C CB -0.527 27.233 27.740 0.034 0.000 2.537 48 C HN 0.670 nan 8.230 nan 0.000 0.578 49 L N 8.130 129.365 121.223 0.019 0.000 2.427 49 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 49 L C -1.172 175.692 176.870 -0.011 0.000 0.989 49 L CA -0.277 54.566 54.840 0.006 0.000 0.865 49 L CB 1.056 43.141 42.059 0.043 0.000 1.209 49 L HN 0.731 nan 8.230 nan 0.000 0.430 50 L N 4.498 125.702 121.223 -0.031 0.000 2.301 50 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 50 L C 0.707 177.544 176.870 -0.054 0.000 1.022 50 L CA -0.449 54.362 54.840 -0.049 0.000 0.854 50 L CB 1.867 43.887 42.059 -0.066 0.000 1.226 50 L HN 0.574 nan 8.230 nan 0.000 0.429 51 T N -1.158 113.365 114.554 -0.053 0.000 2.860 51 T HA 0.126 4.476 4.350 -0.000 0.000 0.299 51 T C 0.244 174.883 174.700 -0.102 0.000 1.045 51 T CA -0.731 61.336 62.100 -0.055 0.000 1.071 51 T CB 1.221 70.060 68.868 -0.049 0.000 0.985 51 T HN 0.503 nan 8.240 nan 0.000 0.537 52 E N 2.147 122.286 120.200 -0.101 0.000 2.558 52 E HA 0.031 4.381 4.350 -0.000 0.000 0.255 52 E C -1.830 174.531 176.600 -0.398 0.000 0.968 52 E CA -1.459 54.833 56.400 -0.180 0.000 0.939 52 E CB 0.304 29.941 29.700 -0.106 0.000 0.921 52 E HN 0.421 nan 8.360 nan 0.000 0.477 53 P HA -0.020 nan 4.420 nan 0.000 0.237 53 P C 0.620 177.134 177.300 -1.309 0.000 1.723 53 P CA 0.060 62.750 63.100 -0.684 0.000 0.882 53 P CB -0.017 31.409 31.700 -0.457 0.000 1.810 54 V N -0.554 118.644 119.914 -1.194 0.000 2.317 54 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 54 V C 2.411 178.232 176.094 -0.456 0.000 1.065 54 V CA 1.758 63.485 62.300 -0.955 0.000 1.049 54 V CB -0.901 30.699 31.823 -0.372 0.000 0.651 54 V HN 0.241 nan 8.190 nan 0.000 0.450 55 E N 0.395 120.403 120.200 -0.320 0.000 2.110 55 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 55 E C 2.259 178.812 176.600 -0.079 0.000 0.988 55 E CA 1.209 57.524 56.400 -0.141 0.000 0.804 55 E CB -0.251 29.383 29.700 -0.109 0.000 0.745 55 E HN 0.632 nan 8.360 nan 0.000 0.458 56 K N -0.502 119.810 120.400 -0.147 0.000 2.097 56 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 56 K C 1.906 178.717 176.600 0.351 0.000 1.049 56 K CA 1.147 57.474 56.287 0.065 0.000 0.933 56 K CB -0.110 32.412 32.500 0.036 0.000 0.717 56 K HN 0.206 nan 8.250 nan 0.000 0.442 57 W N 0.948 122.375 121.300 0.210 0.000 2.519 57 W HA 0.047 4.707 4.660 -0.000 0.000 0.266 57 W C 1.535 178.153 176.519 0.164 0.000 1.253 57 W CA 0.203 57.717 57.345 0.282 0.000 1.274 57 W CB -0.518 29.109 29.460 0.278 0.000 1.114 57 W HN 0.060 nan 8.180 nan 0.000 0.596 58 R N -0.067 120.593 120.500 0.268 0.000 2.246 58 R HA -0.022 4.317 4.340 -0.000 0.000 0.199 58 R C 0.427 176.773 176.300 0.077 0.000 0.984 58 R CA 0.517 56.704 56.100 0.145 0.000 1.015 58 R CB -0.099 30.253 30.300 0.088 0.000 0.930 58 R HN -0.125 nan 8.270 nan 0.000 0.475 59 N N 0.427 119.178 118.700 0.084 0.000 2.726 59 N HA 0.063 4.803 4.740 -0.000 0.000 0.253 59 N C -1.557 173.972 175.510 0.031 0.000 1.530 59 N CA -0.120 52.952 53.050 0.037 0.000 0.772 59 N CB 1.188 39.692 38.487 0.028 0.000 1.220 59 N HN -0.230 nan 8.380 nan 0.000 0.508 60 V N 2.851 122.751 119.914 -0.022 0.000 2.258 60 V HA 0.228 4.347 4.120 -0.000 0.000 0.258 60 V C 0.148 176.195 176.094 -0.079 0.000 1.121 60 V CA -0.746 61.490 62.300 -0.107 0.000 0.942 60 V CB -0.325 31.311 31.823 -0.312 0.000 1.170 60 V HN 0.493 nan 8.190 nan 0.000 0.487 61 N N 4.281 122.958 118.700 -0.038 0.000 2.699 61 N HA -0.229 4.511 4.740 -0.000 0.000 0.256 61 N C 1.216 176.709 175.510 -0.029 0.000 0.993 61 N CA 1.604 54.638 53.050 -0.027 0.000 0.759 61 N CB -1.123 37.347 38.487 -0.028 0.000 0.906 61 N HN 1.202 nan 8.380 nan 0.000 0.541 62 G N -3.640 105.144 108.800 -0.026 0.000 2.308 62 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.221 62 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.221 62 G C -0.035 174.839 174.900 -0.044 0.000 1.032 62 G CA -0.033 45.051 45.100 -0.028 0.000 0.623 62 G HN 0.572 nan 8.290 nan 0.000 0.506 63 V N 2.224 122.101 119.914 -0.063 0.000 2.498 63 V HA 0.501 4.621 4.120 -0.000 0.000 0.279 63 V C 0.398 176.433 176.094 -0.098 0.000 1.048 63 V CA -0.632 61.605 62.300 -0.105 0.000 0.967 63 V CB 1.646 33.391 31.823 -0.132 0.000 0.988 63 V HN 0.409 nan 8.190 nan 0.000 0.473 64 N N 4.431 123.060 118.700 -0.118 0.000 2.602 64 N HA 0.253 4.993 4.740 -0.000 0.000 0.238 64 N C 0.776 176.207 175.510 -0.132 0.000 1.084 64 N CA -0.100 52.908 53.050 -0.070 0.000 0.952 64 N CB 0.890 39.345 38.487 -0.054 0.000 1.244 64 N HN 0.702 nan 8.380 nan 0.000 0.512 65 L N 2.231 123.431 121.223 -0.039 0.000 2.083 65 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 65 L C 2.007 178.857 176.870 -0.032 0.000 1.083 65 L CA 0.692 55.523 54.840 -0.015 0.000 0.752 65 L CB -0.235 41.955 42.059 0.219 0.000 0.899 65 L HN 0.435 nan 8.230 nan 0.000 0.433 66 L N 0.227 121.496 121.223 0.078 0.000 2.012 66 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 66 L C 2.421 179.170 176.870 -0.202 0.000 1.073 66 L CA 1.850 56.620 54.840 -0.117 0.000 0.748 66 L CB -0.545 41.645 42.059 0.217 0.000 0.891 66 L HN 0.244 nan 8.230 nan 0.000 0.431 67 E N -0.665 119.487 120.200 -0.080 0.000 2.017 67 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 67 E C 2.279 178.790 176.600 -0.149 0.000 0.997 67 E CA 1.599 57.966 56.400 -0.056 0.000 0.804 67 E CB -0.275 29.389 29.700 -0.060 0.000 0.757 67 E HN 0.539 nan 8.360 nan 0.000 0.448 68 L N 0.739 121.776 121.223 -0.310 0.000 2.129 68 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 68 L C 2.784 179.504 176.870 -0.250 0.000 1.087 68 L CA 0.921 55.468 54.840 -0.488 0.000 0.757 68 L CB -0.458 40.868 42.059 -1.221 0.000 0.896 68 L HN 0.414 nan 8.230 nan 0.000 0.434 69 M N -0.889 118.548 119.600 -0.272 0.000 2.132 69 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 69 M C 2.183 178.322 176.300 -0.268 0.000 1.065 69 M CA 1.981 57.107 55.300 -0.289 0.000 1.122 69 M CB -0.488 31.622 32.600 -0.815 0.000 1.365 69 M HN 0.195 nan 8.290 nan 0.000 0.411 70 Y N -0.113 120.070 120.300 -0.194 0.000 2.516 70 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 70 Y C 2.551 178.397 175.900 -0.090 0.000 1.131 70 Y CA 0.935 58.948 58.100 -0.144 0.000 1.281 70 Y CB 0.057 38.435 38.460 -0.136 0.000 1.013 70 Y HN 0.280 nan 8.280 nan 0.000 0.554 71 K N -0.250 120.188 120.400 0.064 0.000 2.128 71 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 71 K C 0.014 176.655 176.600 0.068 0.000 1.050 71 K CA 1.233 57.547 56.287 0.046 0.000 0.966 71 K CB 0.452 32.956 32.500 0.008 0.000 0.759 71 K HN -0.043 nan 8.250 nan 0.000 0.454 72 D N -0.176 120.291 120.400 0.111 0.000 2.656 72 D HA 0.202 4.842 4.640 -0.000 0.000 0.303 72 D C -2.293 174.113 176.300 0.177 0.000 1.199 72 D CA -2.150 51.949 54.000 0.165 0.000 0.797 72 D CB 1.219 42.174 40.800 0.258 0.000 1.170 72 D HN -0.098 nan 8.370 nan 0.000 0.509 73 P HA -0.132 nan 4.420 nan 0.000 0.216 73 P C 1.289 178.630 177.300 0.068 0.000 1.150 73 P CA 0.994 64.135 63.100 0.068 0.000 0.837 73 P CB 0.342 32.064 31.700 0.037 0.000 0.786 74 K N -0.502 119.926 120.400 0.047 0.000 2.280 74 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 74 K C 2.006 178.586 176.600 -0.034 0.000 1.047 74 K CA 0.964 57.260 56.287 0.015 0.000 0.942 74 K CB -0.073 32.433 32.500 0.010 0.000 0.739 74 K HN 0.160 nan 8.250 nan 0.000 0.457 75 K N -1.040 119.324 120.400 -0.059 0.000 2.276 75 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 75 K C 0.925 177.256 176.600 -0.449 0.000 1.052 75 K CA 0.442 56.559 56.287 -0.283 0.000 0.984 75 K CB 0.306 32.603 32.500 -0.338 0.000 0.836 75 K HN 0.097 nan 8.250 nan 0.000 0.490 76 W N -0.230 121.065 121.300 -0.009 0.000 3.008 76 W HA 0.318 4.978 4.660 -0.000 0.000 0.355 76 W C 1.606 178.139 176.519 0.024 0.000 1.095 76 W CA -0.056 57.286 57.345 -0.004 0.000 1.738 76 W CB 0.491 29.932 29.460 -0.031 0.000 1.091 76 W HN 0.051 nan 8.180 nan 0.000 0.574 77 A N 0.766 123.691 122.820 0.175 0.000 1.858 77 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 77 A C 1.923 179.612 177.584 0.175 0.000 1.190 77 A CA 2.154 54.292 52.037 0.168 0.000 0.617 77 A CB -0.735 18.336 19.000 0.118 0.000 0.827 77 A HN 0.239 nan 8.150 nan 0.000 0.443 78 M N 0.790 120.446 119.600 0.092 0.000 2.082 78 M HA -0.079 4.401 4.480 -0.000 0.000 0.258 78 M C -0.848 175.473 176.300 0.036 0.000 1.071 78 M CA 2.486 57.812 55.300 0.044 0.000 1.103 78 M CB -1.219 31.379 32.600 -0.004 0.000 1.307 78 M HN 0.226 nan 8.290 nan 0.000 0.409 79 P HA -0.181 nan 4.420 nan 0.000 0.215 79 P C 1.774 179.153 177.300 0.130 0.000 1.153 79 P CA 1.550 64.706 63.100 0.093 0.000 0.853 79 P CB -0.627 31.188 31.700 0.192 0.000 0.788 80 F N 1.416 121.402 119.950 0.059 0.000 2.069 80 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 80 F C 2.321 178.035 175.800 -0.144 0.000 1.113 80 F CA 1.825 59.804 58.000 -0.035 0.000 1.214 80 F CB -0.907 38.054 39.000 -0.066 0.000 0.978 80 F HN -0.192 nan 8.300 nan 0.000 0.474 81 Q N -0.129 119.550 119.800 -0.202 0.000 2.119 81 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 81 Q C 2.569 178.371 176.000 -0.330 0.000 0.972 81 Q CA 1.455 57.057 55.803 -0.334 0.000 0.847 81 Q CB -1.025 27.691 28.738 -0.038 0.000 0.903 81 Q HN 0.496 nan 8.270 nan 0.000 0.433 82 S N 0.019 115.579 115.700 -0.234 0.000 2.365 82 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 82 S C 1.873 176.312 174.600 -0.268 0.000 1.039 82 S CA 1.268 59.298 58.200 -0.284 0.000 1.033 82 S CB -0.303 62.760 63.200 -0.229 0.000 0.887 82 S HN 0.447 nan 8.310 nan 0.000 0.447 83 Y N 2.033 122.111 120.300 -0.370 0.000 2.163 83 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 83 Y C 2.302 177.950 175.900 -0.420 0.000 1.136 83 Y CA 1.287 59.184 58.100 -0.338 0.000 1.147 83 Y CB -0.874 37.428 38.460 -0.264 0.000 0.987 83 Y HN 0.115 nan 8.280 nan 0.000 0.509 84 V N -0.332 119.106 119.914 -0.793 0.000 2.231 84 V HA -0.427 3.693 4.120 -0.000 0.000 0.248 84 V C 2.306 178.137 176.094 -0.438 0.000 1.054 84 V CA 2.682 64.448 62.300 -0.891 0.000 1.015 84 V CB -1.371 29.721 31.823 -1.219 0.000 0.638 84 V HN 0.464 nan 8.190 nan 0.000 0.444 85 T N 0.458 114.800 114.554 -0.354 0.000 2.653 85 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 85 T C 1.851 176.420 174.700 -0.219 0.000 1.035 85 T CA 2.171 64.144 62.100 -0.211 0.000 1.154 85 T CB -0.481 68.252 68.868 -0.225 0.000 0.862 85 T HN 0.311 nan 8.240 nan 0.000 0.441 86 L N 1.654 122.700 121.223 -0.296 0.000 1.989 86 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 86 L C 2.761 179.490 176.870 -0.235 0.000 1.071 86 L CA 2.558 57.243 54.840 -0.258 0.000 0.749 86 L CB -1.427 40.480 42.059 -0.253 0.000 0.890 86 L HN 0.489 nan 8.230 nan 0.000 0.431 87 T N -3.784 110.568 114.554 -0.337 0.000 2.833 87 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 87 T C 1.873 176.504 174.700 -0.115 0.000 1.054 87 T CA 1.444 63.411 62.100 -0.223 0.000 1.135 87 T CB -0.420 68.362 68.868 -0.143 0.000 0.869 87 T HN 0.206 nan 8.240 nan 0.000 0.466 88 M N 0.872 120.414 119.600 -0.097 0.000 2.175 88 M HA 0.236 4.716 4.480 -0.000 0.000 0.264 88 M C 2.348 178.618 176.300 -0.051 0.000 1.063 88 M CA 0.918 56.159 55.300 -0.099 0.000 1.119 88 M CB -1.366 31.199 32.600 -0.058 0.000 1.377 88 M HN 0.297 nan 8.290 nan 0.000 0.415 89 L N -0.533 120.692 121.223 0.003 0.000 2.093 89 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 89 L C 2.536 179.441 176.870 0.058 0.000 1.085 89 L CA 1.090 55.971 54.840 0.067 0.000 0.755 89 L CB -0.402 41.671 42.059 0.023 0.000 0.904 89 L HN 0.371 nan 8.230 nan 0.000 0.435 90 Q N -0.734 119.064 119.800 -0.004 0.000 2.077 90 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 90 Q C 2.381 178.378 176.000 -0.004 0.000 0.989 90 Q CA 2.204 58.009 55.803 0.003 0.000 0.853 90 Q CB -0.102 28.615 28.738 -0.036 0.000 0.907 90 Q HN 0.410 nan 8.270 nan 0.000 0.418 91 S N -0.328 115.332 115.700 -0.066 0.000 2.348 91 S HA -0.157 4.313 4.470 -0.000 0.000 0.221 91 S C 1.650 176.205 174.600 -0.075 0.000 1.033 91 S CA 0.912 59.050 58.200 -0.103 0.000 1.010 91 S CB -0.401 62.684 63.200 -0.192 0.000 0.891 91 S HN 0.425 nan 8.310 nan 0.000 0.442 92 H N 1.197 120.245 119.070 -0.036 0.000 2.518 92 H HA -0.069 4.487 4.556 -0.000 0.000 0.294 92 H C 2.193 177.498 175.328 -0.038 0.000 1.083 92 H CA 1.772 57.789 56.048 -0.051 0.000 1.264 92 H CB -0.299 29.407 29.762 -0.094 0.000 1.370 92 H HN 0.620 nan 8.280 nan 0.000 0.560 93 T N -3.665 110.951 114.554 0.103 0.000 2.975 93 T HA 0.437 4.787 4.350 -0.000 0.000 0.261 93 T C 1.021 175.744 174.700 0.039 0.000 0.984 93 T CA 0.210 62.351 62.100 0.068 0.000 0.911 93 T CB 0.104 69.060 68.868 0.147 0.000 1.127 93 T HN 0.311 nan 8.240 nan 0.000 0.514 94 A N 4.480 127.327 122.820 0.044 0.000 2.580 94 A HA 0.433 4.753 4.320 -0.000 0.000 0.244 94 A C -1.885 175.711 177.584 0.019 0.000 1.045 94 A CA -0.797 51.259 52.037 0.033 0.000 0.761 94 A CB -0.389 18.621 19.000 0.017 0.000 0.962 94 A HN 0.409 nan 8.150 nan 0.000 0.512 95 P HA 0.277 nan 4.420 nan 0.000 0.272 95 P C -0.125 177.185 177.300 0.017 0.000 1.223 95 P CA 0.161 63.266 63.100 0.010 0.000 0.784 95 P CB 1.126 32.833 31.700 0.011 0.000 0.923 96 T N 0.859 115.424 114.554 0.019 0.000 2.889 96 T HA 0.248 4.598 4.350 -0.000 0.000 0.315 96 T C 0.649 175.364 174.700 0.026 0.000 1.291 96 T CA -0.578 61.536 62.100 0.024 0.000 1.028 96 T CB 0.771 69.656 68.868 0.029 0.000 1.235 96 T HN 0.183 nan 8.240 nan 0.000 0.491 97 N N 1.215 119.931 118.700 0.027 0.000 2.405 97 N HA 0.095 4.834 4.740 -0.000 0.000 0.175 97 N C 0.219 175.750 175.510 0.034 0.000 1.051 97 N CA 0.343 53.410 53.050 0.028 0.000 0.899 97 N CB 0.204 38.706 38.487 0.024 0.000 1.000 97 N HN 0.448 nan 8.380 nan 0.000 0.451 98 K N 1.381 121.805 120.400 0.040 0.000 2.397 98 K HA 0.034 4.353 4.320 -0.000 0.000 0.265 98 K C 1.152 177.785 176.600 0.056 0.000 0.982 98 K CA 0.057 56.373 56.287 0.048 0.000 0.931 98 K CB 0.736 33.268 32.500 0.054 0.000 0.943 98 K HN -0.072 nan 8.250 nan 0.000 0.501 99 K N 0.521 120.956 120.400 0.057 0.000 2.418 99 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 99 K C 0.415 177.072 176.600 0.095 0.000 1.035 99 K CA 0.143 56.467 56.287 0.062 0.000 1.003 99 K CB -0.110 32.413 32.500 0.038 0.000 0.793 99 K HN 0.352 nan 8.250 nan 0.000 0.494 100 L N 0.059 121.342 121.223 0.100 0.000 2.455 100 L HA 0.361 4.701 4.340 -0.000 0.000 0.264 100 L C -1.515 175.420 176.870 0.107 0.000 0.968 100 L CA -0.477 54.446 54.840 0.139 0.000 0.827 100 L CB 2.088 44.217 42.059 0.118 0.000 1.317 100 L HN -0.235 nan 8.230 nan 0.000 0.407 101 K N 5.050 125.516 120.400 0.111 0.000 2.345 101 K HA 0.708 5.027 4.320 -0.000 0.000 0.255 101 K C -1.718 174.899 176.600 0.028 0.000 0.934 101 K CA -0.550 55.771 56.287 0.057 0.000 0.801 101 K CB 1.426 33.957 32.500 0.051 0.000 1.137 101 K HN 0.672 nan 8.250 nan 0.000 0.424 102 I N 4.813 125.374 120.570 -0.015 0.000 2.447 102 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 102 I C -0.631 175.454 176.117 -0.053 0.000 1.023 102 I CA -0.655 60.608 61.300 -0.061 0.000 1.083 102 I CB 1.989 39.877 38.000 -0.187 0.000 1.245 102 I HN 0.516 nan 8.210 nan 0.000 0.434 103 M N 4.873 124.455 119.600 -0.030 0.000 2.456 103 M HA 0.357 4.837 4.480 -0.000 0.000 0.324 103 M C -0.384 175.922 176.300 0.010 0.000 1.124 103 M CA -0.555 54.724 55.300 -0.035 0.000 0.959 103 M CB 2.371 34.927 32.600 -0.073 0.000 1.692 103 M HN 0.470 nan 8.290 nan 0.000 0.444 104 E N 4.182 124.389 120.200 0.011 0.000 2.152 104 E HA 0.310 4.659 4.350 -0.000 0.000 0.285 104 E C -0.608 176.043 176.600 0.086 0.000 1.043 104 E CA -0.107 56.333 56.400 0.065 0.000 0.839 104 E CB 0.667 30.399 29.700 0.054 0.000 1.069 104 E HN 0.551 nan 8.360 nan 0.000 0.399 105 R N 1.018 121.614 120.500 0.161 0.000 3.824 105 R HA -0.192 4.148 4.340 -0.000 0.000 0.502 105 R C -0.800 175.601 176.300 0.168 0.000 0.241 105 R CA 1.061 57.292 56.100 0.219 0.000 1.568 105 R CB -1.442 28.991 30.300 0.222 0.000 1.045 105 R HN 0.835 nan 8.270 nan 0.000 0.545 106 S N -1.614 114.204 115.700 0.197 0.000 2.672 106 S HA 0.425 4.895 4.470 -0.000 0.000 0.271 106 S C 0.568 175.211 174.600 0.072 0.000 1.171 106 S CA -0.454 57.873 58.200 0.211 0.000 0.817 106 S CB 1.228 64.701 63.200 0.454 0.000 1.150 106 S HN 0.699 nan 8.310 nan 0.000 0.478 107 I N 0.300 120.874 120.570 0.006 0.000 2.335 107 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 107 I C 1.644 177.406 176.117 -0.591 0.000 1.129 107 I CA 1.526 62.621 61.300 -0.342 0.000 1.402 107 I CB -0.240 37.470 38.000 -0.483 0.000 1.069 107 I HN 0.684 nan 8.210 nan 0.000 0.424 108 F N 0.539 120.304 119.950 -0.309 0.000 2.146 108 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 108 F C 2.813 178.054 175.800 -0.933 0.000 1.096 108 F CA 1.266 58.843 58.000 -0.705 0.000 1.275 108 F CB -0.883 37.917 39.000 -0.333 0.000 1.008 108 F HN 0.129 nan 8.300 nan 0.000 0.480 109 S N 0.505 116.003 115.700 -0.337 0.000 2.402 109 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 109 S C 2.205 176.773 174.600 -0.052 0.000 1.021 109 S CA 0.617 58.667 58.200 -0.250 0.000 0.974 109 S CB -0.916 62.451 63.200 0.279 0.000 0.800 109 S HN 0.304 nan 8.310 nan 0.000 0.484 110 A N 2.580 125.357 122.820 -0.071 0.000 1.902 110 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 110 A C 2.309 179.803 177.584 -0.150 0.000 1.181 110 A CA 1.601 53.632 52.037 -0.011 0.000 0.623 110 A CB -0.654 18.296 19.000 -0.083 0.000 0.818 110 A HN 0.548 nan 8.150 nan 0.000 0.443 111 R N -1.842 118.312 120.500 -0.576 0.000 2.062 111 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 111 R C 1.883 177.925 176.300 -0.431 0.000 1.125 111 R CA 1.570 57.171 56.100 -0.831 0.000 0.966 111 R CB -0.354 28.941 30.300 -1.674 0.000 0.861 111 R HN 0.652 nan 8.270 nan 0.000 0.433 112 Y N -0.980 119.051 120.300 -0.448 0.000 2.448 112 Y HA -0.058 4.492 4.550 -0.000 0.000 0.289 112 Y C 2.245 177.947 175.900 -0.330 0.000 1.114 112 Y CA 0.046 57.889 58.100 -0.428 0.000 1.235 112 Y CB 0.359 38.371 38.460 -0.747 0.000 1.045 112 Y HN 0.183 nan 8.280 nan 0.000 0.554 113 C N -1.561 117.614 119.300 -0.208 0.000 2.654 113 C HA 0.098 4.558 4.460 -0.000 0.000 0.288 113 C C 2.251 177.090 174.990 -0.252 0.000 1.578 113 C CA -0.239 58.603 59.018 -0.293 0.000 1.941 113 C CB -1.146 26.266 27.740 -0.547 0.000 1.856 113 C HN 0.345 nan 8.230 nan 0.000 0.706 114 F N 1.624 121.576 119.950 0.004 0.000 2.113 114 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 114 F C 2.469 178.320 175.800 0.084 0.000 1.103 114 F CA 1.401 59.442 58.000 0.068 0.000 1.248 114 F CB -1.130 37.932 39.000 0.103 0.000 0.999 114 F HN -0.041 nan 8.300 nan 0.000 0.475 115 V N -0.050 120.002 119.914 0.231 0.000 2.307 115 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 115 V C 2.386 178.590 176.094 0.183 0.000 1.045 115 V CA 2.089 64.530 62.300 0.236 0.000 1.024 115 V CB -0.490 31.507 31.823 0.291 0.000 0.651 115 V HN 0.244 nan 8.190 nan 0.000 0.449 116 E N 0.820 121.093 120.200 0.122 0.000 2.118 116 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 116 E C 2.046 178.637 176.600 -0.016 0.000 0.992 116 E CA 1.893 58.312 56.400 0.033 0.000 0.804 116 E CB -0.523 29.192 29.700 0.024 0.000 0.741 116 E HN 0.643 nan 8.360 nan 0.000 0.458 117 N N -0.692 118.010 118.700 0.004 0.000 2.106 117 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 117 N C 1.844 177.397 175.510 0.072 0.000 1.029 117 N CA 1.432 54.486 53.050 0.006 0.000 0.848 117 N CB -0.114 38.343 38.487 -0.051 0.000 1.007 117 N HN 0.273 nan 8.380 nan 0.000 0.423 118 M N 0.484 120.159 119.600 0.125 0.000 2.279 118 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 118 M C 2.307 178.646 176.300 0.065 0.000 1.062 118 M CA 0.969 56.350 55.300 0.136 0.000 1.099 118 M CB -0.063 32.641 32.600 0.174 0.000 1.394 118 M HN 0.135 nan 8.290 nan 0.000 0.426 119 R N 0.270 120.770 120.500 -0.001 0.000 2.066 119 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 119 R C 2.169 178.415 176.300 -0.090 0.000 1.131 119 R CA 1.509 57.540 56.100 -0.116 0.000 0.955 119 R CB -0.039 30.005 30.300 -0.427 0.000 0.851 119 R HN 0.300 nan 8.270 nan 0.000 0.432 120 R N 0.628 121.085 120.500 -0.071 0.000 2.070 120 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 120 R C 1.752 178.052 176.300 -0.001 0.000 1.137 120 R CA 1.878 57.952 56.100 -0.042 0.000 0.945 120 R CB -0.461 29.820 30.300 -0.032 0.000 0.845 120 R HN 0.578 nan 8.270 nan 0.000 0.430 121 N N -0.244 118.477 118.700 0.036 0.000 2.434 121 N HA -0.011 4.729 4.740 -0.000 0.000 0.196 121 N C 0.626 176.163 175.510 0.045 0.000 1.183 121 N CA 0.608 53.691 53.050 0.056 0.000 0.849 121 N CB 0.700 39.250 38.487 0.105 0.000 0.992 121 N HN 0.299 nan 8.380 nan 0.000 0.460 122 G N 0.507 109.324 108.800 0.027 0.000 2.162 122 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 122 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 122 G C 0.957 175.877 174.900 0.033 0.000 0.976 122 G CA 0.562 45.674 45.100 0.021 0.000 0.655 122 G HN 0.489 nan 8.290 nan 0.000 0.533 123 S N -0.637 115.093 115.700 0.050 0.000 2.383 123 S HA 0.177 4.647 4.470 -0.000 0.000 0.227 123 S C 1.132 175.765 174.600 0.057 0.000 1.026 123 S CA 0.570 58.803 58.200 0.055 0.000 0.981 123 S CB 0.197 63.441 63.200 0.073 0.000 0.818 123 S HN 0.475 nan 8.310 nan 0.000 0.472 124 L N 3.069 124.332 121.223 0.068 0.000 2.260 124 L HA 0.247 4.587 4.340 -0.000 0.000 0.289 124 L C 0.134 177.043 176.870 0.065 0.000 1.057 124 L CA -0.536 54.353 54.840 0.082 0.000 0.811 124 L CB 0.789 42.928 42.059 0.133 0.000 1.184 124 L HN 0.189 nan 8.230 nan 0.000 0.429 125 E N 2.547 122.781 120.200 0.057 0.000 2.418 125 E HA -0.103 4.247 4.350 -0.000 0.000 0.261 125 E C 0.387 177.042 176.600 0.092 0.000 1.070 125 E CA -0.187 56.244 56.400 0.052 0.000 0.931 125 E CB 0.904 30.624 29.700 0.034 0.000 0.954 125 E HN 0.460 nan 8.360 nan 0.000 0.439 126 Q N 2.397 122.246 119.800 0.082 0.000 2.133 126 Q HA -0.170 4.170 4.340 -0.000 0.000 0.208 126 Q C 1.944 178.034 176.000 0.150 0.000 0.991 126 Q CA 2.373 58.255 55.803 0.130 0.000 0.867 126 Q CB -0.824 27.964 28.738 0.083 0.000 0.911 126 Q HN 0.814 nan 8.270 nan 0.000 0.417 127 G N -0.241 108.610 108.800 0.086 0.000 2.476 127 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 127 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 127 G C 1.354 176.292 174.900 0.062 0.000 1.164 127 G CA 1.273 46.409 45.100 0.059 0.000 0.768 127 G HN 0.392 nan 8.290 nan 0.000 0.560 128 M N -1.003 118.641 119.600 0.074 0.000 2.067 128 M HA 0.021 4.501 4.480 -0.000 0.000 0.260 128 M C 2.302 178.663 176.300 0.103 0.000 1.069 128 M CA 1.468 56.809 55.300 0.069 0.000 1.117 128 M CB -0.560 32.078 32.600 0.062 0.000 1.334 128 M HN 0.331 nan 8.290 nan 0.000 0.407 129 Y N 1.654 121.977 120.300 0.039 0.000 2.069 129 Y HA -0.375 4.175 4.550 -0.000 0.000 0.278 129 Y C 2.113 178.051 175.900 0.064 0.000 1.175 129 Y CA 2.036 60.172 58.100 0.059 0.000 1.134 129 Y CB -0.690 37.805 38.460 0.059 0.000 0.965 129 Y HN 0.295 nan 8.280 nan 0.000 0.498 130 N N -0.474 118.182 118.700 -0.074 0.000 2.137 130 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 130 N C 1.747 177.177 175.510 -0.134 0.000 1.017 130 N CA 2.039 54.995 53.050 -0.156 0.000 0.859 130 N CB -0.784 37.698 38.487 -0.009 0.000 1.002 130 N HN 0.466 nan 8.380 nan 0.000 0.428 131 T N 1.940 116.460 114.554 -0.058 0.000 2.746 131 T HA -0.015 4.334 4.350 -0.000 0.000 0.267 131 T C 2.196 176.912 174.700 0.027 0.000 1.039 131 T CA 0.677 62.773 62.100 -0.007 0.000 1.142 131 T CB -0.234 68.657 68.868 0.038 0.000 0.866 131 T HN 0.149 nan 8.240 nan 0.000 0.444 132 L N 0.668 121.856 121.223 -0.059 0.000 2.046 132 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 132 L C 2.937 179.677 176.870 -0.217 0.000 1.077 132 L CA 1.098 55.841 54.840 -0.162 0.000 0.747 132 L CB -0.465 41.512 42.059 -0.136 0.000 0.896 132 L HN 0.131 nan 8.230 nan 0.000 0.432 133 E N 0.009 120.084 120.200 -0.209 0.000 2.110 133 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 133 E C 2.137 178.721 176.600 -0.026 0.000 0.988 133 E CA 0.881 57.217 56.400 -0.107 0.000 0.804 133 E CB 0.012 29.491 29.700 -0.368 0.000 0.745 133 E HN 0.441 nan 8.360 nan 0.000 0.458 134 E N -0.424 119.727 120.200 -0.082 0.000 2.106 134 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 134 E C 1.979 178.521 176.600 -0.097 0.000 0.984 134 E CA 0.503 56.844 56.400 -0.099 0.000 0.806 134 E CB -0.425 29.173 29.700 -0.170 0.000 0.750 134 E HN 0.373 nan 8.360 nan 0.000 0.458 135 W N 0.708 121.920 121.300 -0.147 0.000 2.333 135 W HA -0.224 4.435 4.660 -0.000 0.000 0.316 135 W C 2.307 178.773 176.519 -0.088 0.000 1.215 135 W CA 1.429 58.682 57.345 -0.153 0.000 1.278 135 W CB -0.904 28.367 29.460 -0.314 0.000 1.154 135 W HN 0.166 nan 8.180 nan 0.000 0.486 136 Y N 0.307 120.719 120.300 0.186 0.000 2.114 136 Y HA -0.351 4.199 4.550 -0.000 0.000 0.282 136 Y C 2.364 178.295 175.900 0.053 0.000 1.165 136 Y CA 1.773 59.908 58.100 0.059 0.000 1.148 136 Y CB -0.705 37.731 38.460 -0.041 0.000 0.972 136 Y HN -0.098 nan 8.280 nan 0.000 0.504 137 K N -0.745 119.773 120.400 0.197 0.000 2.103 137 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 137 K C 1.858 178.524 176.600 0.109 0.000 1.048 137 K CA 1.857 58.216 56.287 0.120 0.000 0.930 137 K CB -0.424 32.123 32.500 0.079 0.000 0.716 137 K HN 0.254 nan 8.250 nan 0.000 0.444 138 F N 1.249 121.185 119.950 -0.024 0.000 2.234 138 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 138 F C 1.743 177.559 175.800 0.027 0.000 1.089 138 F CA 0.767 58.733 58.000 -0.057 0.000 1.343 138 F CB 0.011 38.882 39.000 -0.215 0.000 1.040 138 F HN -0.145 nan 8.300 nan 0.000 0.498 139 I N 0.528 121.175 120.570 0.129 0.000 2.208 139 I HA -0.314 3.855 4.170 -0.000 0.000 0.245 139 I C 2.412 178.492 176.117 -0.062 0.000 1.097 139 I CA 1.839 63.169 61.300 0.050 0.000 1.363 139 I CB -0.600 37.491 38.000 0.151 0.000 1.051 139 I HN 0.168 nan 8.210 nan 0.000 0.413 140 E N 0.757 120.947 120.200 -0.016 0.000 2.130 140 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 140 E C 1.857 178.415 176.600 -0.071 0.000 0.998 140 E CA 1.534 57.925 56.400 -0.015 0.000 0.806 140 E CB 0.058 29.777 29.700 0.031 0.000 0.738 140 E HN 0.508 nan 8.360 nan 0.000 0.459 141 E N -1.174 118.926 120.200 -0.167 0.000 2.442 141 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 141 E C 1.319 177.772 176.600 -0.246 0.000 1.030 141 E CA 0.817 57.100 56.400 -0.195 0.000 0.869 141 E CB 0.474 30.043 29.700 -0.219 0.000 0.857 141 E HN 0.224 nan 8.360 nan 0.000 0.505 142 S N -0.704 114.812 115.700 -0.308 0.000 2.679 142 S HA 0.256 4.725 4.470 -0.000 0.000 0.258 142 S C 0.505 175.072 174.600 -0.055 0.000 1.068 142 S CA -0.470 57.574 58.200 -0.261 0.000 1.115 142 S CB 0.602 63.459 63.200 -0.572 0.000 1.078 142 S HN 0.004 nan 8.310 nan 0.000 0.603 143 I N 3.311 123.871 120.570 -0.016 0.000 2.583 143 I HA 0.257 4.427 4.170 -0.000 0.000 0.276 143 I C -0.474 175.689 176.117 0.077 0.000 1.089 143 I CA -0.672 60.690 61.300 0.103 0.000 1.103 143 I CB 0.904 38.974 38.000 0.117 0.000 1.209 143 I HN 0.257 nan 8.210 nan 0.000 0.484 144 H N 5.892 124.971 119.070 0.014 0.000 3.237 144 H HA 0.057 4.613 4.556 -0.000 0.000 0.270 144 H C -0.986 174.328 175.328 -0.024 0.000 0.900 144 H CA 0.462 56.502 56.048 -0.014 0.000 1.415 144 H CB 0.428 30.173 29.762 -0.030 0.000 1.484 144 H HN 0.266 nan 8.280 nan 0.000 0.540 145 V N 6.756 126.390 119.914 -0.466 0.000 2.288 145 V HA 0.055 4.175 4.120 -0.000 0.000 0.266 145 V C 0.337 176.112 176.094 -0.532 0.000 1.048 145 V CA -0.665 61.318 62.300 -0.528 0.000 0.842 145 V CB 0.423 31.941 31.823 -0.509 0.000 1.064 145 V HN 0.802 nan 8.190 nan 0.000 0.472 146 Q N 3.727 123.134 119.800 -0.655 0.000 2.274 146 Q HA 0.488 4.828 4.340 -0.000 0.000 0.280 146 Q C -0.153 175.808 176.000 -0.065 0.000 1.047 146 Q CA 0.514 56.160 55.803 -0.262 0.000 0.907 146 Q CB 0.923 29.648 28.738 -0.021 0.000 1.171 146 Q HN 0.902 nan 8.270 nan 0.000 0.381 147 A N 4.770 127.559 122.820 -0.051 0.000 2.547 147 A HA 0.324 4.644 4.320 -0.000 0.000 0.279 147 A C -0.822 176.674 177.584 -0.147 0.000 1.088 147 A CA -0.676 51.334 52.037 -0.046 0.000 0.796 147 A CB 0.945 19.962 19.000 0.028 0.000 1.308 147 A HN 0.876 nan 8.150 nan 0.000 0.415 148 D N 0.763 120.981 120.400 -0.302 0.000 2.423 148 D HA 0.234 4.874 4.640 -0.000 0.000 0.212 148 D C -0.172 175.935 176.300 -0.321 0.000 1.060 148 D CA 0.719 54.446 54.000 -0.454 0.000 0.872 148 D CB 0.988 41.089 40.800 -1.165 0.000 1.012 148 D HN 0.446 nan 8.370 nan 0.000 0.503 149 L N 0.666 121.747 121.223 -0.237 0.000 2.592 149 L HA 0.378 4.718 4.340 -0.000 0.000 0.258 149 L C -2.037 174.808 176.870 -0.041 0.000 0.926 149 L CA -0.501 54.294 54.840 -0.074 0.000 0.885 149 L CB 2.299 44.388 42.059 0.050 0.000 1.380 149 L HN -0.249 nan 8.230 nan 0.000 0.415 150 I N 5.119 125.665 120.570 -0.039 0.000 2.441 150 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 150 I C -0.538 175.574 176.117 -0.008 0.000 0.994 150 I CA -0.510 60.771 61.300 -0.031 0.000 1.144 150 I CB 1.805 39.731 38.000 -0.123 0.000 1.314 150 I HN 0.456 nan 8.210 nan 0.000 0.445 151 I N 6.391 126.978 120.570 0.028 0.000 2.337 151 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 151 I C -0.786 175.369 176.117 0.064 0.000 1.041 151 I CA -0.688 60.632 61.300 0.032 0.000 1.199 151 I CB 0.547 38.568 38.000 0.035 0.000 1.370 151 I HN 0.457 nan 8.210 nan 0.000 0.470 152 Y N 7.811 128.045 120.300 -0.110 0.000 2.584 152 Y HA 0.252 4.802 4.550 -0.000 0.000 0.351 152 Y C -0.140 175.702 175.900 -0.097 0.000 1.030 152 Y CA -1.012 57.026 58.100 -0.103 0.000 1.332 152 Y CB 0.419 38.792 38.460 -0.144 0.000 1.148 152 Y HN 0.360 nan 8.280 nan 0.000 0.528 153 L N 8.426 129.695 121.223 0.076 0.000 2.404 153 L HA 0.293 4.633 4.340 -0.000 0.000 0.277 153 L C 0.715 177.420 176.870 -0.276 0.000 1.184 153 L CA -0.037 54.719 54.840 -0.139 0.000 1.013 153 L CB -0.112 41.897 42.059 -0.084 0.000 1.318 153 L HN 0.501 nan 8.230 nan 0.000 0.435 154 R N 2.497 122.602 120.500 -0.659 0.000 2.441 154 R HA 0.448 4.788 4.340 -0.000 0.000 0.284 154 R C -0.164 175.981 176.300 -0.259 0.000 1.070 154 R CA 0.076 55.730 56.100 -0.744 0.000 1.047 154 R CB 1.052 30.817 30.300 -0.892 0.000 1.016 154 R HN 0.693 nan 8.270 nan 0.000 0.477 155 T N -0.683 113.810 114.554 -0.101 0.000 2.769 155 T HA 0.297 4.647 4.350 -0.000 0.000 0.306 155 T C -0.609 174.049 174.700 -0.071 0.000 1.400 155 T CA -0.980 61.088 62.100 -0.054 0.000 1.007 155 T CB 1.267 70.119 68.868 -0.026 0.000 1.392 155 T HN 0.525 nan 8.240 nan 0.000 0.500 156 S N 0.257 115.883 115.700 -0.122 0.000 2.554 156 S HA 0.523 4.993 4.470 -0.000 0.000 0.278 156 S C -1.930 172.554 174.600 -0.194 0.000 1.242 156 S CA -1.287 56.766 58.200 -0.246 0.000 1.051 156 S CB 0.980 64.090 63.200 -0.150 0.000 0.986 156 S HN 0.508 nan 8.310 nan 0.000 0.502 157 P HA -0.135 nan 4.420 nan 0.000 0.216 157 P C 0.969 178.271 177.300 0.004 0.000 1.150 157 P CA 1.362 64.396 63.100 -0.110 0.000 0.843 157 P CB 0.015 31.645 31.700 -0.116 0.000 0.787 158 E N -0.719 119.480 120.200 -0.000 0.000 2.077 158 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 158 E C 2.027 178.673 176.600 0.078 0.000 0.989 158 E CA 1.019 57.464 56.400 0.074 0.000 0.800 158 E CB -1.288 28.433 29.700 0.035 0.000 0.746 158 E HN 0.049 nan 8.360 nan 0.000 0.452 159 V N 0.872 120.802 119.914 0.027 0.000 2.427 159 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 159 V C 2.161 178.284 176.094 0.049 0.000 1.051 159 V CA 1.666 63.980 62.300 0.024 0.000 1.048 159 V CB -0.834 30.989 31.823 0.001 0.000 0.666 159 V HN 0.343 nan 8.190 nan 0.000 0.456 160 A N -0.583 122.275 122.820 0.064 0.000 1.855 160 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 160 A C 2.212 179.896 177.584 0.166 0.000 1.191 160 A CA 1.891 53.986 52.037 0.097 0.000 0.613 160 A CB -0.842 18.210 19.000 0.087 0.000 0.829 160 A HN 0.527 nan 8.150 nan 0.000 0.442 161 Y N 1.046 121.360 120.300 0.024 0.000 2.040 161 Y HA -0.304 4.246 4.550 -0.000 0.000 0.275 161 Y C 2.372 178.286 175.900 0.023 0.000 1.171 161 Y CA 2.367 60.485 58.100 0.031 0.000 1.123 161 Y CB -1.042 37.433 38.460 0.025 0.000 0.963 161 Y HN 0.522 nan 8.280 nan 0.000 0.493 162 E N 0.487 120.675 120.200 -0.018 0.000 2.095 162 E HA -0.329 4.021 4.350 -0.000 0.000 0.212 162 E C 2.475 179.048 176.600 -0.044 0.000 1.044 162 E CA 2.466 58.809 56.400 -0.095 0.000 0.857 162 E CB -0.661 29.017 29.700 -0.037 0.000 0.764 162 E HN 0.441 nan 8.360 nan 0.000 0.462 163 R N -0.205 120.305 120.500 0.016 0.000 2.211 163 R HA -0.130 4.210 4.340 -0.000 0.000 0.240 163 R C 2.239 178.560 176.300 0.035 0.000 1.144 163 R CA 1.590 57.707 56.100 0.029 0.000 0.992 163 R CB -0.356 29.973 30.300 0.048 0.000 0.869 163 R HN 0.416 nan 8.270 nan 0.000 0.462 164 I N -1.067 119.531 120.570 0.047 0.000 2.584 164 I HA -0.082 4.088 4.170 -0.000 0.000 0.255 164 I C 2.341 178.460 176.117 0.003 0.000 1.145 164 I CA 0.501 61.832 61.300 0.052 0.000 1.462 164 I CB -0.173 37.892 38.000 0.108 0.000 1.102 164 I HN -0.003 nan 8.210 nan 0.000 0.433 165 R N 1.182 121.650 120.500 -0.054 0.000 2.075 165 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 165 R C 2.326 178.598 176.300 -0.047 0.000 1.126 165 R CA 1.195 57.247 56.100 -0.080 0.000 0.963 165 R CB -0.155 30.050 30.300 -0.159 0.000 0.858 165 R HN 0.334 nan 8.270 nan 0.000 0.435 166 Q N 0.458 120.236 119.800 -0.036 0.000 2.364 166 Q HA -0.083 4.257 4.340 -0.000 0.000 0.207 166 Q C -0.028 175.968 176.000 -0.007 0.000 0.970 166 Q CA 0.887 56.678 55.803 -0.020 0.000 0.888 166 Q CB 0.003 28.733 28.738 -0.014 0.000 0.951 166 Q HN 0.286 nan 8.270 nan 0.000 0.469 167 R N 1.099 121.599 120.500 0.000 0.000 2.205 167 R HA 0.403 4.743 4.340 -0.000 0.000 0.342 167 R C 0.043 176.344 176.300 0.002 0.000 1.058 167 R CA -0.115 55.989 56.100 0.008 0.000 0.904 167 R CB 0.658 30.971 30.300 0.021 0.000 1.089 167 R HN -0.001 nan 8.270 nan 0.000 0.471 168 A N 4.213 127.032 122.820 -0.001 0.000 2.711 168 A HA -0.024 4.296 4.320 -0.000 0.000 0.242 168 A C 1.167 178.751 177.584 0.000 0.000 1.607 168 A CA 0.139 52.174 52.037 -0.004 0.000 1.370 168 A CB -0.498 18.499 19.000 -0.006 0.000 0.934 168 A HN 0.635 nan 8.150 nan 0.000 0.628 169 R N -0.355 120.148 120.500 0.005 0.000 1.165 169 R HA 0.209 4.548 4.340 -0.000 0.000 0.087 169 R C 1.152 177.457 176.300 0.008 0.000 0.778 169 R CA 1.181 57.288 56.100 0.011 0.000 1.994 169 R CB -0.112 30.201 30.300 0.023 0.000 0.617 169 R HN 0.501 nan 8.270 nan 0.000 0.730 170 S N -1.958 113.749 115.700 0.011 0.000 6.176 170 S HA 0.054 4.523 4.470 -0.000 0.000 0.108 170 S C 1.196 175.792 174.600 -0.008 0.000 1.234 170 S CA -0.103 58.101 58.200 0.006 0.000 1.275 170 S CB -0.445 62.766 63.200 0.018 0.000 1.979 170 S HN 0.389 nan 8.310 nan 0.000 0.622 171 E N 1.263 121.474 120.200 0.017 0.000 2.006 171 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 171 E C 1.654 178.145 176.600 -0.181 0.000 0.993 171 E CA 1.888 58.293 56.400 0.008 0.000 0.808 171 E CB -0.074 29.721 29.700 0.157 0.000 0.764 171 E HN 0.540 nan 8.360 nan 0.000 0.449 172 E N 0.299 120.435 120.200 -0.107 0.000 2.268 172 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 172 E C 1.880 178.396 176.600 -0.139 0.000 0.995 172 E CA 0.809 57.090 56.400 -0.198 0.000 0.836 172 E CB -0.212 29.532 29.700 0.074 0.000 0.763 172 E HN -0.010 nan 8.360 nan 0.000 0.491 173 S N 0.372 116.033 115.700 -0.066 0.000 2.399 173 S HA -0.284 4.186 4.470 -0.000 0.000 0.235 173 S C 1.384 175.964 174.600 -0.034 0.000 1.063 173 S CA 1.414 59.600 58.200 -0.024 0.000 1.070 173 S CB -0.608 62.578 63.200 -0.024 0.000 0.904 173 S HN 0.609 nan 8.310 nan 0.000 0.456 174 C N 3.902 123.131 119.300 -0.119 0.000 2.379 174 C HA 0.668 5.128 4.460 -0.000 0.000 0.476 174 C C -0.053 174.813 174.990 -0.206 0.000 1.068 174 C CA -0.546 58.398 59.018 -0.123 0.000 1.406 174 C CB -2.272 25.394 27.740 -0.123 0.000 1.496 174 C HN 0.346 nan 8.230 nan 0.000 0.551 175 V N 2.313 122.160 119.914 -0.112 0.000 2.932 175 V HA 0.814 4.934 4.120 -0.000 0.000 0.307 175 V C -3.005 173.072 176.094 -0.028 0.000 1.147 175 V CA -1.680 60.542 62.300 -0.130 0.000 0.951 175 V CB 1.719 33.466 31.823 -0.127 0.000 1.031 175 V HN 0.378 nan 8.190 nan 0.000 0.426 176 P HA 0.462 nan 4.420 nan 0.000 0.279 176 P C 0.581 177.679 177.300 -0.338 0.000 1.252 176 P CA -0.620 62.389 63.100 -0.153 0.000 0.811 176 P CB 1.405 33.068 31.700 -0.062 0.000 1.035 177 L N 2.239 123.067 121.223 -0.659 0.000 2.083 177 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 177 L C 2.168 178.914 176.870 -0.206 0.000 1.083 177 L CA 1.996 56.452 54.840 -0.640 0.000 0.752 177 L CB -0.868 40.859 42.059 -0.552 0.000 0.899 177 L HN 0.337 nan 8.230 nan 0.000 0.433 178 K N -1.749 118.595 120.400 -0.093 0.000 2.103 178 K HA -0.294 4.026 4.320 -0.000 0.000 0.207 178 K C 2.210 178.843 176.600 0.055 0.000 1.048 178 K CA 1.936 58.220 56.287 -0.004 0.000 0.930 178 K CB -0.514 31.999 32.500 0.021 0.000 0.716 178 K HN 0.459 nan 8.250 nan 0.000 0.444 179 Y N 1.240 121.505 120.300 -0.059 0.000 2.145 179 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 179 Y C 1.601 177.503 175.900 0.003 0.000 1.145 179 Y CA 1.661 59.756 58.100 -0.009 0.000 1.148 179 Y CB -0.172 38.295 38.460 0.011 0.000 0.981 179 Y HN -0.001 nan 8.280 nan 0.000 0.507 180 L N -0.202 121.022 121.223 0.002 0.000 2.127 180 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 180 L C 2.427 179.275 176.870 -0.036 0.000 1.089 180 L CA 1.573 56.381 54.840 -0.053 0.000 0.757 180 L CB -0.671 41.377 42.059 -0.019 0.000 0.899 180 L HN 0.315 nan 8.230 nan 0.000 0.434 181 Q N 0.054 119.839 119.800 -0.025 0.000 2.046 181 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 181 Q C 2.161 178.188 176.000 0.044 0.000 0.975 181 Q CA 1.600 57.416 55.803 0.022 0.000 0.836 181 Q CB 0.020 28.763 28.738 0.008 0.000 0.896 181 Q HN 0.472 nan 8.270 nan 0.000 0.428 182 E N 0.260 120.450 120.200 -0.017 0.000 2.085 182 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 182 E C 1.950 178.505 176.600 -0.075 0.000 0.994 182 E CA 0.936 57.313 56.400 -0.038 0.000 0.801 182 E CB -0.054 29.617 29.700 -0.049 0.000 0.743 182 E HN 0.294 nan 8.360 nan 0.000 0.453 183 L N 0.009 121.134 121.223 -0.165 0.000 2.093 183 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 183 L C 2.576 179.458 176.870 0.019 0.000 1.085 183 L CA 1.327 56.065 54.840 -0.171 0.000 0.755 183 L CB -0.374 41.497 42.059 -0.313 0.000 0.904 183 L HN 0.259 nan 8.230 nan 0.000 0.435 184 H N 0.162 119.202 119.070 -0.049 0.000 2.290 184 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 184 H C 2.164 177.537 175.328 0.075 0.000 1.087 184 H CA 1.897 57.952 56.048 0.010 0.000 1.291 184 H CB 0.177 29.939 29.762 0.001 0.000 1.369 184 H HN 0.123 nan 8.280 nan 0.000 0.492 185 E N 0.419 120.617 120.200 -0.002 0.000 2.118 185 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 185 E C 2.585 179.160 176.600 -0.042 0.000 0.992 185 E CA 1.002 57.380 56.400 -0.036 0.000 0.804 185 E CB -0.357 29.371 29.700 0.047 0.000 0.741 185 E HN 0.537 nan 8.360 nan 0.000 0.458 186 L N -0.194 121.020 121.223 -0.016 0.000 2.093 186 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 186 L C 2.331 179.205 176.870 0.008 0.000 1.085 186 L CA 1.085 55.914 54.840 -0.017 0.000 0.755 186 L CB -0.337 41.685 42.059 -0.061 0.000 0.904 186 L HN 0.145 nan 8.230 nan 0.000 0.435 187 H N -0.591 118.425 119.070 -0.090 0.000 2.389 187 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 187 H C 2.262 177.433 175.328 -0.262 0.000 1.081 187 H CA 1.139 57.123 56.048 -0.107 0.000 1.345 187 H CB 0.170 29.825 29.762 -0.177 0.000 1.393 187 H HN 0.201 nan 8.280 nan 0.000 0.520 188 E N 0.509 120.625 120.200 -0.139 0.000 2.051 188 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 188 E C 1.640 178.121 176.600 -0.199 0.000 0.991 188 E CA 1.100 57.371 56.400 -0.216 0.000 0.799 188 E CB -0.106 29.426 29.700 -0.281 0.000 0.748 188 E HN 0.563 nan 8.360 nan 0.000 0.449 189 D N 0.050 120.417 120.400 -0.055 0.000 2.104 189 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 189 D C 1.654 177.969 176.300 0.024 0.000 0.994 189 D CA 0.928 54.946 54.000 0.030 0.000 0.830 189 D CB -0.457 40.366 40.800 0.038 0.000 0.959 189 D HN 0.264 nan 8.370 nan 0.000 0.452 190 W N 1.422 122.593 121.300 -0.215 0.000 2.380 190 W HA -0.021 4.639 4.660 -0.000 0.000 0.317 190 W C 1.868 178.244 176.519 -0.238 0.000 1.196 190 W CA 0.997 58.187 57.345 -0.258 0.000 1.307 190 W CB -0.721 28.578 29.460 -0.268 0.000 1.157 190 W HN -0.101 nan 8.180 nan 0.000 0.483 191 L N 0.388 121.268 121.223 -0.573 0.000 2.529 191 L HA -0.026 4.314 4.340 -0.000 0.000 0.223 191 L C 1.760 178.400 176.870 -0.383 0.000 1.113 191 L CA -0.027 54.340 54.840 -0.789 0.000 0.861 191 L CB -0.249 41.117 42.059 -1.155 0.000 1.012 191 L HN 0.041 nan 8.230 nan 0.000 0.461 192 I N -1.562 118.835 120.570 -0.289 0.000 3.518 192 I HA 0.011 4.181 4.170 -0.000 0.000 0.260 192 I C 2.134 178.135 176.117 -0.193 0.000 1.148 192 I CA 0.755 61.908 61.300 -0.244 0.000 1.440 192 I CB -0.915 36.891 38.000 -0.323 0.000 1.485 192 I HN 0.164 nan 8.210 nan 0.000 0.456 193 H N 2.730 121.772 119.070 -0.047 0.000 2.551 193 H HA 0.142 4.698 4.556 -0.000 0.000 0.266 193 H C 0.254 175.554 175.328 -0.047 0.000 0.977 193 H CA 0.116 56.142 56.048 -0.037 0.000 1.163 193 H CB -0.056 29.690 29.762 -0.027 0.000 1.381 193 H HN 0.380 nan 8.280 nan 0.000 0.581 194 Q N 0.033 119.840 119.800 0.012 0.000 2.475 194 Q HA -0.247 4.093 4.340 -0.000 0.000 0.280 194 Q C 0.766 176.762 176.000 -0.007 0.000 1.234 194 Q CA 0.442 56.232 55.803 -0.021 0.000 0.873 194 Q CB -1.433 27.286 28.738 -0.032 0.000 1.256 194 Q HN 0.546 nan 8.270 nan 0.000 0.475 195 R N 0.244 120.746 120.500 0.003 0.000 2.307 195 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 195 R C 0.524 176.773 176.300 -0.086 0.000 1.000 195 R CA 0.481 56.566 56.100 -0.024 0.000 1.023 195 R CB 0.261 30.557 30.300 -0.007 0.000 0.908 195 R HN 0.145 nan 8.270 nan 0.000 0.473 196 R N 0.253 120.681 120.500 -0.120 0.000 2.637 196 R HA 0.230 4.570 4.340 -0.000 0.000 0.291 196 R C -1.882 174.313 176.300 -0.174 0.000 0.963 196 R CA -2.254 53.671 56.100 -0.292 0.000 0.901 196 R CB 0.989 30.895 30.300 -0.657 0.000 1.160 196 R HN -0.203 nan 8.270 nan 0.000 0.457 197 P HA -0.273 nan 4.420 nan 0.000 0.222 197 P C -0.059 177.223 177.300 -0.030 0.000 1.147 197 P CA 1.343 64.410 63.100 -0.054 0.000 0.958 197 P CB 0.093 31.794 31.700 0.002 0.000 0.788 198 Q N 0.373 120.175 119.800 0.003 0.000 3.485 198 Q HA -0.152 4.188 4.340 -0.000 0.000 0.311 198 Q C -0.574 175.389 176.000 -0.062 0.000 1.507 198 Q CA 0.721 56.517 55.803 -0.012 0.000 0.824 198 Q CB -1.061 27.772 28.738 0.158 0.000 1.130 198 Q HN 0.315 nan 8.270 nan 0.000 0.512 199 S N 3.253 118.897 115.700 -0.092 0.000 2.921 199 S HA 0.625 5.095 4.470 -0.000 0.000 0.244 199 S C -0.013 174.529 174.600 -0.097 0.000 1.291 199 S CA -0.274 57.881 58.200 -0.076 0.000 1.010 199 S CB -0.447 62.723 63.200 -0.049 0.000 1.255 199 S HN 0.909 nan 8.310 nan 0.000 0.492 200 C N 0.023 119.264 119.300 -0.098 0.000 3.275 200 C HA 0.597 5.057 4.460 -0.000 0.000 0.340 200 C C -0.964 173.979 174.990 -0.078 0.000 1.366 200 C CA -1.178 57.790 59.018 -0.084 0.000 1.227 200 C CB 0.622 28.299 27.740 -0.104 0.000 1.512 200 C HN 0.555 nan 8.230 nan 0.000 0.461 201 K N 1.076 121.447 120.400 -0.049 0.000 2.355 201 K HA 0.527 4.847 4.320 -0.000 0.000 0.270 201 K C -0.503 176.062 176.600 -0.059 0.000 1.003 201 K CA -0.052 56.213 56.287 -0.036 0.000 0.957 201 K CB 0.987 33.490 32.500 0.005 0.000 0.939 201 K HN 0.653 nan 8.250 nan 0.000 0.482 202 V N 3.597 123.472 119.914 -0.065 0.000 2.487 202 V HA 0.301 4.421 4.120 -0.000 0.000 0.298 202 V C -0.538 175.537 176.094 -0.031 0.000 1.028 202 V CA -0.961 61.290 62.300 -0.081 0.000 0.860 202 V CB 1.539 33.277 31.823 -0.143 0.000 0.991 202 V HN 0.512 nan 8.190 nan 0.000 0.427 203 L N 5.669 126.887 121.223 -0.007 0.000 2.316 203 L HA 0.587 4.927 4.340 -0.000 0.000 0.280 203 L C -0.363 176.512 176.870 0.009 0.000 1.006 203 L CA -0.044 54.802 54.840 0.010 0.000 0.836 203 L CB 1.755 43.834 42.059 0.033 0.000 1.221 203 L HN 0.507 nan 8.230 nan 0.000 0.418 204 V N 5.885 125.794 119.914 -0.009 0.000 2.465 204 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 204 V C 0.089 176.129 176.094 -0.090 0.000 1.045 204 V CA -0.508 61.759 62.300 -0.054 0.000 0.938 204 V CB 1.307 33.091 31.823 -0.066 0.000 0.986 204 V HN 0.501 nan 8.190 nan 0.000 0.467 205 L N 3.323 124.457 121.223 -0.149 0.000 2.365 205 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 205 L C -0.382 176.390 176.870 -0.164 0.000 1.000 205 L CA -0.687 54.075 54.840 -0.129 0.000 0.819 205 L CB 2.117 44.099 42.059 -0.129 0.000 1.284 205 L HN 0.538 nan 8.230 nan 0.000 0.418 206 D N 2.691 123.027 120.400 -0.108 0.000 2.374 206 D HA 0.228 4.868 4.640 -0.000 0.000 0.240 206 D C 0.402 176.661 176.300 -0.069 0.000 1.229 206 D CA -0.047 53.895 54.000 -0.096 0.000 0.895 206 D CB 1.601 42.364 40.800 -0.061 0.000 1.046 206 D HN 0.599 nan 8.370 nan 0.000 0.498 207 A N 4.064 126.834 122.820 -0.084 0.000 2.532 207 A HA 0.153 4.473 4.320 -0.000 0.000 0.273 207 A C 0.514 178.086 177.584 -0.020 0.000 1.342 207 A CA -0.439 51.573 52.037 -0.042 0.000 0.929 207 A CB 0.043 19.013 19.000 -0.050 0.000 1.051 207 A HN 0.389 nan 8.150 nan 0.000 0.521 208 D N 0.000 120.385 120.400 -0.025 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 208 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683