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 3a2x_1_I DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRCLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.231 177.300 -0.115 0.000 1.155 2 P CA 0.000 63.038 63.100 -0.104 0.000 0.800 2 P CB 0.000 31.655 31.700 -0.075 0.000 0.726 3 G N -0.598 108.119 108.800 -0.138 0.000 2.645 3 G HA2 0.600 4.560 3.960 0.000 0.000 0.292 3 G HA3 0.600 4.560 3.960 0.000 0.000 0.292 3 G C -1.563 173.277 174.900 -0.101 0.000 1.415 3 G CA -0.132 44.895 45.100 -0.123 0.000 0.785 3 G HN 0.799 nan 8.290 nan 0.000 0.483 4 S N -0.971 114.692 115.700 -0.062 0.000 2.503 4 S HA 0.812 5.282 4.470 0.000 0.000 0.301 4 S C -0.233 174.371 174.600 0.007 0.000 1.087 4 S CA -0.643 57.538 58.200 -0.032 0.000 1.042 4 S CB 1.032 64.218 63.200 -0.022 0.000 1.043 4 S HN 1.312 nan 8.310 nan 0.000 0.489 5 I N -0.363 120.230 120.570 0.037 0.000 2.892 5 I HA 0.739 4.909 4.170 0.000 0.000 0.306 5 I C -2.933 173.249 176.117 0.108 0.000 1.078 5 I CA -3.009 58.367 61.300 0.128 0.000 1.032 5 I CB 1.400 39.525 38.000 0.209 0.000 1.229 5 I HN 0.366 nan 8.210 nan 0.000 0.435 6 P HA 0.428 nan 4.420 nan 0.000 0.272 6 P C -1.105 176.278 177.300 0.138 0.000 1.240 6 P CA -0.256 62.890 63.100 0.077 0.000 0.791 6 P CB 0.593 32.302 31.700 0.015 0.000 0.978 7 L N 0.329 121.606 121.223 0.090 0.000 2.323 7 L HA 0.489 4.829 4.340 0.000 0.000 0.265 7 L C 0.322 177.239 176.870 0.079 0.000 1.012 7 L CA -1.253 53.640 54.840 0.087 0.000 0.820 7 L CB 1.259 43.349 42.059 0.051 0.000 1.334 7 L HN 0.239 nan 8.230 nan 0.000 0.427 8 I N 1.533 122.144 120.570 0.069 0.000 2.683 8 I HA 0.074 4.244 4.170 0.000 0.000 0.286 8 I C 1.261 177.396 176.117 0.030 0.000 1.175 8 I CA 1.378 62.707 61.300 0.048 0.000 1.429 8 I CB 0.457 38.479 38.000 0.036 0.000 1.371 8 I HN 0.965 nan 8.210 nan 0.000 0.569 9 G N 4.089 112.899 108.800 0.017 0.000 2.213 9 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 9 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 9 G C 0.123 175.027 174.900 0.008 0.000 0.991 9 G CA -0.404 44.699 45.100 0.005 0.000 0.629 9 G HN 0.624 nan 8.290 nan 0.000 0.517 10 E N 0.511 120.723 120.200 0.019 0.000 2.313 10 E HA 0.443 4.793 4.350 0.000 0.000 0.272 10 E C 0.646 177.261 176.600 0.026 0.000 1.038 10 E CA -0.844 55.566 56.400 0.017 0.000 0.863 10 E CB 1.049 30.757 29.700 0.014 0.000 1.060 10 E HN 0.358 nan 8.360 nan 0.000 0.402 11 R N 2.328 122.844 120.500 0.026 0.000 2.585 11 R HA -0.024 4.316 4.340 0.000 0.000 0.275 11 R C -0.508 175.841 176.300 0.081 0.000 1.018 11 R CA -0.178 55.957 56.100 0.058 0.000 1.072 11 R CB 0.213 30.545 30.300 0.054 0.000 0.953 11 R HN 0.455 nan 8.270 nan 0.000 0.419 12 F N 7.277 127.236 119.950 0.014 0.000 2.607 12 F HA 0.101 4.628 4.527 0.000 0.000 0.374 12 F C -1.617 174.204 175.800 0.035 0.000 1.104 12 F CA -1.416 56.603 58.000 0.031 0.000 1.296 12 F CB 0.407 39.462 39.000 0.092 0.000 1.085 12 F HN 0.538 nan 8.300 nan 0.000 0.584 13 P HA -0.100 nan 4.420 nan 0.000 0.261 13 P C -0.947 176.322 177.300 -0.052 0.000 1.183 13 P CA 0.308 63.223 63.100 -0.308 0.000 0.761 13 P CB 0.365 31.795 31.700 -0.449 0.000 0.785 14 E N 3.978 124.194 120.200 0.026 0.000 2.324 14 E HA 0.299 4.649 4.350 0.000 0.000 0.271 14 E C -0.136 176.498 176.600 0.057 0.000 1.028 14 E CA -0.009 56.442 56.400 0.084 0.000 0.890 14 E CB 0.052 29.784 29.700 0.054 0.000 1.004 14 E HN 0.370 nan 8.360 nan 0.000 0.431 15 M N 1.569 121.223 119.600 0.089 0.000 2.490 15 M HA 0.409 4.889 4.480 0.000 0.000 0.286 15 M C -1.110 175.218 176.300 0.045 0.000 1.185 15 M CA -0.876 54.456 55.300 0.054 0.000 0.912 15 M CB 1.791 34.425 32.600 0.057 0.000 1.744 15 M HN 0.231 nan 8.290 nan 0.000 0.494 16 E N 2.193 122.403 120.200 0.017 0.000 2.227 16 E HA 0.619 4.969 4.350 0.000 0.000 0.282 16 E C -1.207 175.388 176.600 -0.008 0.000 1.015 16 E CA -0.739 55.660 56.400 -0.001 0.000 0.823 16 E CB 1.705 31.402 29.700 -0.006 0.000 1.081 16 E HN 0.623 nan 8.360 nan 0.000 0.396 17 V N 0.808 120.705 119.914 -0.028 0.000 2.876 17 V HA 0.551 4.671 4.120 0.000 0.000 0.312 17 V C -0.301 175.764 176.094 -0.049 0.000 1.085 17 V CA -0.834 61.448 62.300 -0.030 0.000 0.945 17 V CB 1.923 33.733 31.823 -0.022 0.000 1.017 17 V HN 0.539 nan 8.190 nan 0.000 0.428 18 T N 3.550 118.080 114.554 -0.041 0.000 2.767 18 T HA 0.655 5.005 4.350 0.000 0.000 0.288 18 T C 0.257 174.933 174.700 -0.040 0.000 0.963 18 T CA 0.283 62.354 62.100 -0.049 0.000 1.019 18 T CB 0.883 69.718 68.868 -0.055 0.000 0.923 18 T HN 1.273 nan 8.240 nan 0.000 0.468 19 T N -0.809 113.720 114.554 -0.042 0.000 2.926 19 T HA 0.395 4.745 4.350 0.000 0.000 0.289 19 T C 0.673 175.382 174.700 0.015 0.000 1.054 19 T CA -0.917 61.175 62.100 -0.013 0.000 1.015 19 T CB 1.434 70.259 68.868 -0.071 0.000 1.167 19 T HN 0.423 nan 8.240 nan 0.000 0.526 20 D N -1.099 119.344 120.400 0.073 0.000 2.378 20 D HA -0.061 4.579 4.640 0.000 0.000 0.227 20 D C 0.970 177.412 176.300 0.236 0.000 1.012 20 D CA 0.703 54.768 54.000 0.108 0.000 0.905 20 D CB -0.670 40.223 40.800 0.154 0.000 0.895 20 D HN 0.854 nan 8.370 nan 0.000 0.532 21 H N -0.897 118.160 119.070 -0.022 0.000 2.586 21 H HA 0.442 4.998 4.556 0.000 0.000 0.273 21 H C 0.928 176.231 175.328 -0.042 0.000 0.997 21 H CA -0.219 55.813 56.048 -0.027 0.000 1.177 21 H CB 0.921 30.670 29.762 -0.021 0.000 1.471 21 H HN 0.292 nan 8.280 nan 0.000 0.538 22 G N 0.542 109.377 108.800 0.059 0.000 2.354 22 G HA2 -0.131 3.829 3.960 0.000 0.000 0.582 22 G HA3 -0.131 3.829 3.960 0.000 0.000 0.582 22 G C -1.293 173.583 174.900 -0.039 0.000 1.316 22 G CA -0.837 44.265 45.100 0.003 0.000 0.995 22 G HN 0.033 nan 8.290 nan 0.000 0.573 23 V N 1.159 121.047 119.914 -0.043 0.000 2.530 23 V HA 0.625 4.745 4.120 0.000 0.000 0.282 23 V C 0.979 177.018 176.094 -0.091 0.000 1.048 23 V CA 0.498 62.763 62.300 -0.059 0.000 0.997 23 V CB 0.641 32.443 31.823 -0.036 0.000 0.987 23 V HN 1.046 nan 8.190 nan 0.000 0.477 24 I N 1.551 122.040 120.570 -0.135 0.000 2.969 24 I HA 0.667 4.837 4.170 0.000 0.000 0.307 24 I C -0.717 175.328 176.117 -0.120 0.000 1.149 24 I CA -1.154 60.034 61.300 -0.187 0.000 1.008 24 I CB 2.241 39.936 38.000 -0.508 0.000 1.232 24 I HN 0.430 nan 8.210 nan 0.000 0.435 25 K N 3.830 124.186 120.400 -0.073 0.000 2.156 25 K HA 0.670 4.990 4.320 0.000 0.000 0.271 25 K C -1.479 175.098 176.600 -0.039 0.000 0.995 25 K CA -0.612 55.657 56.287 -0.030 0.000 0.890 25 K CB 1.326 33.827 32.500 0.002 0.000 1.073 25 K HN 0.655 nan 8.250 nan 0.000 0.454 26 L N 5.623 126.855 121.223 0.015 0.000 2.334 26 L HA 0.440 4.780 4.340 0.000 0.000 0.273 26 L C -1.634 175.363 176.870 0.212 0.000 1.013 26 L CA -2.089 52.770 54.840 0.031 0.000 0.816 26 L CB 2.036 44.087 42.059 -0.012 0.000 1.278 26 L HN 0.601 nan 8.230 nan 0.000 0.431 27 P HA 0.019 nan 4.420 nan 0.000 0.249 27 P C 0.222 177.607 177.300 0.142 0.000 1.229 27 P CA 0.325 63.564 63.100 0.232 0.000 0.788 27 P CB 0.342 32.303 31.700 0.436 0.000 1.072 28 D N -0.228 120.224 120.400 0.086 0.000 2.133 28 D HA -0.225 4.415 4.640 0.000 0.000 0.195 28 D C 1.885 178.170 176.300 -0.025 0.000 0.997 28 D CA 1.334 55.359 54.000 0.042 0.000 0.840 28 D CB -1.080 39.736 40.800 0.028 0.000 0.947 28 D HN 0.323 nan 8.370 nan 0.000 0.452 29 H N -1.348 117.593 119.070 -0.215 0.000 2.390 29 H HA -0.197 4.359 4.556 -0.000 0.000 0.298 29 H C 1.387 176.437 175.328 -0.463 0.000 1.106 29 H CA 1.765 57.572 56.048 -0.401 0.000 1.297 29 H CB -0.070 29.303 29.762 -0.648 0.000 1.375 29 H HN 0.328 nan 8.280 nan 0.000 0.509 30 Y N -1.944 118.332 120.300 -0.040 0.000 2.343 30 Y HA -0.009 4.541 4.550 0.000 0.000 0.294 30 Y C 2.626 178.553 175.900 0.046 0.000 1.122 30 Y CA 0.554 58.656 58.100 0.003 0.000 1.173 30 Y CB -0.010 38.480 38.460 0.051 0.000 1.077 30 Y HN 0.003 nan 8.280 nan 0.000 0.542 31 V N -0.526 119.509 119.914 0.201 0.000 2.324 31 V HA -0.342 3.778 4.120 0.000 0.000 0.250 31 V C 2.210 178.337 176.094 0.054 0.000 1.060 31 V CA 2.297 64.669 62.300 0.121 0.000 1.042 31 V CB -0.891 30.990 31.823 0.097 0.000 0.650 31 V HN 0.349 nan 8.190 nan 0.000 0.450 32 S N -0.834 114.864 115.700 -0.004 0.000 2.419 32 S HA -0.258 4.212 4.470 0.000 0.000 0.235 32 S C 1.740 176.316 174.600 -0.041 0.000 1.019 32 S CA 1.440 59.614 58.200 -0.043 0.000 0.982 32 S CB -0.290 62.845 63.200 -0.108 0.000 0.789 32 S HN 0.725 nan 8.310 nan 0.000 0.490 33 Q N -0.449 119.331 119.800 -0.033 0.000 2.280 33 Q HA 0.292 4.632 4.340 0.000 0.000 0.201 33 Q C 1.161 177.203 176.000 0.070 0.000 0.890 33 Q CA 0.210 56.013 55.803 -0.001 0.000 0.947 33 Q CB 0.525 29.255 28.738 -0.014 0.000 1.081 33 Q HN 0.548 nan 8.270 nan 0.000 0.502 34 G N 1.816 110.668 108.800 0.087 0.000 2.168 34 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 34 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 34 G C -0.112 174.906 174.900 0.196 0.000 0.997 34 G CA 0.425 45.597 45.100 0.121 0.000 0.708 34 G HN 0.212 nan 8.290 nan 0.000 0.520 35 K N -0.940 119.604 120.400 0.240 0.000 2.138 35 K HA 0.482 4.802 4.320 0.000 0.000 0.263 35 K C 0.056 176.890 176.600 0.389 0.000 0.965 35 K CA -0.958 55.528 56.287 0.332 0.000 0.868 35 K CB 0.919 33.633 32.500 0.357 0.000 1.083 35 K HN 0.148 nan 8.250 nan 0.000 0.443 36 W N 2.890 124.249 121.300 0.098 0.000 2.093 36 W HA 0.248 4.908 4.660 0.000 0.000 0.352 36 W C 0.162 176.700 176.519 0.032 0.000 1.294 36 W CA -0.015 57.348 57.345 0.029 0.000 1.290 36 W CB 0.113 29.564 29.460 -0.015 0.000 1.149 36 W HN 0.431 nan 8.180 nan 0.000 0.606 37 F N -1.193 118.738 119.950 -0.030 0.000 2.626 37 F HA 0.785 5.312 4.527 0.000 0.000 0.311 37 F C -1.394 174.290 175.800 -0.192 0.000 1.088 37 F CA -1.754 56.064 58.000 -0.303 0.000 0.949 37 F CB 0.719 39.177 39.000 -0.903 0.000 1.322 37 F HN -0.070 nan 8.300 nan 0.000 0.461 38 V N 3.396 123.243 119.914 -0.111 0.000 2.378 38 V HA 0.407 4.527 4.120 0.000 0.000 0.288 38 V C -0.579 175.495 176.094 -0.033 0.000 1.016 38 V CA -0.642 61.581 62.300 -0.128 0.000 0.840 38 V CB 1.462 33.148 31.823 -0.229 0.000 0.994 38 V HN 0.855 nan 8.190 nan 0.000 0.431 39 L N 7.129 128.413 121.223 0.101 0.000 2.295 39 L HA 0.769 5.109 4.340 0.000 0.000 0.285 39 L C -0.812 176.187 176.870 0.215 0.000 1.035 39 L CA -0.344 54.582 54.840 0.144 0.000 0.806 39 L CB 0.947 43.140 42.059 0.224 0.000 1.214 39 L HN 0.707 nan 8.230 nan 0.000 0.426 40 F N 2.397 122.290 119.950 -0.096 0.000 2.603 40 F HA 0.843 5.370 4.527 -0.000 0.000 0.317 40 F C -0.648 175.195 175.800 0.072 0.000 1.066 40 F CA -0.675 57.297 58.000 -0.048 0.000 0.941 40 F CB 1.552 40.398 39.000 -0.258 0.000 1.291 40 F HN 0.427 nan 8.300 nan 0.000 0.472 41 S N 0.659 116.455 115.700 0.160 0.000 2.638 41 S HA 0.766 5.236 4.470 0.000 0.000 0.302 41 S C -1.380 173.408 174.600 0.314 0.000 1.096 41 S CA -0.544 57.732 58.200 0.126 0.000 0.953 41 S CB 1.803 65.094 63.200 0.152 0.000 1.107 41 S HN 1.216 nan 8.310 nan 0.000 0.503 42 H N -1.290 117.885 119.070 0.175 0.000 2.985 42 H HA 0.512 5.068 4.556 0.000 0.000 0.360 42 H C -2.962 172.445 175.328 0.131 0.000 1.221 42 H CA -1.885 54.295 56.048 0.220 0.000 1.121 42 H CB 0.710 30.700 29.762 0.380 0.000 1.854 42 H HN 0.375 nan 8.280 nan 0.000 0.551 43 P HA 0.034 nan 4.420 nan 0.000 0.215 43 P C 0.092 177.336 177.300 -0.094 0.000 1.157 43 P CA 1.945 65.050 63.100 0.008 0.000 0.863 43 P CB 0.301 31.995 31.700 -0.011 0.000 0.787 44 A N -1.274 121.457 122.820 -0.149 0.000 2.594 44 A HA 0.413 4.733 4.320 0.000 0.000 0.296 44 A C -1.370 176.006 177.584 -0.348 0.000 1.061 44 A CA -0.684 51.230 52.037 -0.205 0.000 0.689 44 A CB 0.447 19.306 19.000 -0.235 0.000 1.280 44 A HN -0.159 nan 8.150 nan 0.000 0.406 45 D N 0.265 120.365 120.400 -0.500 0.000 2.419 45 D HA 0.395 5.035 4.640 0.000 0.000 0.236 45 D C 0.377 176.028 176.300 -1.081 0.000 1.165 45 D CA 0.919 54.130 54.000 -1.314 0.000 0.882 45 D CB -0.227 40.093 40.800 -0.799 0.000 1.201 45 D HN 0.596 nan 8.370 nan 0.000 0.443 46 F N -1.867 117.075 119.950 -1.680 0.000 3.080 46 F HA -0.253 4.274 4.527 0.000 0.000 0.292 46 F C 0.585 176.085 175.800 -0.500 0.000 0.891 46 F CA 0.557 58.074 58.000 -0.805 0.000 1.086 46 F CB -2.074 36.622 39.000 -0.506 0.000 1.095 46 F HN 0.255 nan 8.300 nan 0.000 0.633 47 T N -2.662 111.676 114.554 -0.360 0.000 2.856 47 T HA 0.559 4.909 4.350 0.000 0.000 0.283 47 T C -1.463 173.238 174.700 0.001 0.000 1.008 47 T CA -1.816 60.198 62.100 -0.144 0.000 0.997 47 T CB 2.903 71.696 68.868 -0.124 0.000 0.992 47 T HN -0.196 nan 8.240 nan 0.000 0.454 48 P HA -0.011 nan 4.420 nan 0.000 0.215 48 P C 1.756 179.134 177.300 0.130 0.000 1.157 48 P CA 0.455 63.604 63.100 0.082 0.000 0.856 48 P CB -0.123 31.608 31.700 0.052 0.000 0.786 49 V N 0.808 120.790 119.914 0.114 0.000 2.287 49 V HA -0.224 3.896 4.120 0.000 0.000 0.248 49 V C 2.663 178.885 176.094 0.213 0.000 1.053 49 V CA 2.488 64.872 62.300 0.139 0.000 1.027 49 V CB -1.595 30.301 31.823 0.121 0.000 0.646 49 V HN 0.151 nan 8.190 nan 0.000 0.447 50 S N -0.220 115.630 115.700 0.251 0.000 2.370 50 S HA -0.234 4.236 4.470 0.000 0.000 0.226 50 S C 2.043 176.969 174.600 0.543 0.000 1.033 50 S CA 2.021 60.460 58.200 0.398 0.000 1.011 50 S CB -0.536 62.843 63.200 0.299 0.000 0.852 50 S HN 0.707 nan 8.310 nan 0.000 0.457 51 T N 2.230 117.079 114.554 0.492 0.000 2.746 51 T HA -0.131 4.219 4.350 0.000 0.000 0.267 51 T C 2.426 177.286 174.700 0.267 0.000 1.039 51 T CA 1.819 64.143 62.100 0.374 0.000 1.142 51 T CB -0.919 68.150 68.868 0.333 0.000 0.866 51 T HN 0.792 nan 8.240 nan 0.000 0.444 52 T N 1.217 115.911 114.554 0.235 0.000 2.788 52 T HA -0.122 4.228 4.350 0.000 0.000 0.268 52 T C 1.744 176.541 174.700 0.161 0.000 1.044 52 T CA 1.339 63.541 62.100 0.170 0.000 1.139 52 T CB -0.421 68.521 68.868 0.124 0.000 0.867 52 T HN 0.508 nan 8.240 nan 0.000 0.454 53 E N 0.457 120.788 120.200 0.219 0.000 2.047 53 E HA 0.000 4.350 4.350 0.000 0.000 0.191 53 E C 1.896 178.659 176.600 0.271 0.000 0.987 53 E CA 1.043 57.544 56.400 0.169 0.000 0.799 53 E CB -0.372 29.473 29.700 0.241 0.000 0.752 53 E HN 0.476 nan 8.360 nan 0.000 0.449 54 F N 0.870 120.975 119.950 0.257 0.000 2.120 54 F HA -0.238 4.289 4.527 0.000 0.000 0.300 54 F C 2.357 178.260 175.800 0.171 0.000 1.095 54 F CA 0.971 59.124 58.000 0.255 0.000 1.249 54 F CB -0.661 38.271 39.000 -0.113 0.000 0.995 54 F HN -0.121 nan 8.300 nan 0.000 0.480 55 V N -1.260 118.793 119.914 0.231 0.000 2.343 55 V HA -0.298 3.822 4.120 0.000 0.000 0.247 55 V C 2.511 178.670 176.094 0.109 0.000 1.051 55 V CA 2.002 64.384 62.300 0.136 0.000 1.036 55 V CB -0.896 30.992 31.823 0.109 0.000 0.654 55 V HN 0.431 nan 8.190 nan 0.000 0.451 56 S N -0.579 115.154 115.700 0.055 0.000 2.356 56 S HA -0.185 4.285 4.470 0.000 0.000 0.223 56 S C 1.909 176.482 174.600 -0.044 0.000 1.032 56 S CA 1.728 59.896 58.200 -0.053 0.000 1.005 56 S CB -0.437 62.645 63.200 -0.196 0.000 0.867 56 S HN 0.515 nan 8.310 nan 0.000 0.449 57 F N 1.845 121.769 119.950 -0.044 0.000 2.102 57 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 57 F C 2.727 178.639 175.800 0.188 0.000 1.105 57 F CA 1.031 59.004 58.000 -0.046 0.000 1.239 57 F CB -0.718 38.044 39.000 -0.397 0.000 0.991 57 F HN 0.304 nan 8.300 nan 0.000 0.474 58 A N 0.397 123.484 122.820 0.445 0.000 1.892 58 A HA -0.221 4.099 4.320 0.000 0.000 0.218 58 A C 2.274 180.016 177.584 0.263 0.000 1.188 58 A CA 1.619 53.854 52.037 0.329 0.000 0.631 58 A CB -0.576 18.517 19.000 0.154 0.000 0.822 58 A HN 0.194 nan 8.150 nan 0.000 0.447 59 R N -0.392 120.216 120.500 0.180 0.000 2.127 59 R HA -0.081 4.259 4.340 0.000 0.000 0.238 59 R C 1.664 178.053 176.300 0.148 0.000 1.134 59 R CA 1.506 57.685 56.100 0.130 0.000 0.975 59 R CB -0.530 29.812 30.300 0.070 0.000 0.865 59 R HN 0.564 nan 8.270 nan 0.000 0.447 60 R N -0.508 120.105 120.500 0.189 0.000 2.334 60 R HA 0.039 4.379 4.340 0.000 0.000 0.220 60 R C 1.317 177.813 176.300 0.327 0.000 0.917 60 R CA -0.165 56.030 56.100 0.158 0.000 1.073 60 R CB -0.074 30.260 30.300 0.057 0.000 1.056 60 R HN 0.138 nan 8.270 nan 0.000 0.506 61 Y N 1.819 122.280 120.300 0.267 0.000 2.181 61 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 61 Y C 1.617 177.664 175.900 0.245 0.000 1.146 61 Y CA 1.565 59.859 58.100 0.323 0.000 1.164 61 Y CB 0.202 38.831 38.460 0.283 0.000 0.982 61 Y HN 0.060 nan 8.280 nan 0.000 0.515 62 E N -0.534 119.758 120.200 0.153 0.000 2.204 62 E HA -0.192 4.158 4.350 0.000 0.000 0.194 62 E C 1.565 178.151 176.600 -0.024 0.000 0.989 62 E CA 1.069 57.479 56.400 0.018 0.000 0.824 62 E CB -0.074 29.664 29.700 0.063 0.000 0.756 62 E HN 0.507 nan 8.360 nan 0.000 0.477 63 D N 0.122 120.508 120.400 -0.024 0.000 2.117 63 D HA -0.124 4.516 4.640 0.000 0.000 0.198 63 D C 1.589 177.764 176.300 -0.209 0.000 0.982 63 D CA 0.906 54.837 54.000 -0.114 0.000 0.828 63 D CB -0.254 40.431 40.800 -0.193 0.000 0.967 63 D HN 0.129 nan 8.370 nan 0.000 0.464 64 F N 1.148 121.017 119.950 -0.135 0.000 2.102 64 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 64 F C 2.667 178.347 175.800 -0.200 0.000 1.105 64 F CA 0.969 58.865 58.000 -0.173 0.000 1.239 64 F CB -0.266 38.634 39.000 -0.167 0.000 0.991 64 F HN -0.081 nan 8.300 nan 0.000 0.474 65 Q N 0.213 119.951 119.800 -0.102 0.000 2.135 65 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 65 Q C 2.269 178.235 176.000 -0.057 0.000 0.981 65 Q CA 1.775 57.493 55.803 -0.141 0.000 0.856 65 Q CB -0.319 28.284 28.738 -0.224 0.000 0.902 65 Q HN 0.522 nan 8.270 nan 0.000 0.425 66 R N 0.339 120.810 120.500 -0.049 0.000 2.189 66 R HA -0.049 4.291 4.340 0.000 0.000 0.218 66 R C 1.713 177.992 176.300 -0.036 0.000 1.074 66 R CA 0.842 56.924 56.100 -0.030 0.000 0.991 66 R CB -0.359 29.928 30.300 -0.022 0.000 0.883 66 R HN 0.222 nan 8.270 nan 0.000 0.457 67 L N 1.000 122.191 121.223 -0.053 0.000 2.552 67 L HA 0.192 4.532 4.340 0.000 0.000 0.227 67 L C 0.881 177.695 176.870 -0.093 0.000 1.146 67 L CA 0.636 55.421 54.840 -0.092 0.000 0.858 67 L CB -0.193 41.783 42.059 -0.138 0.000 0.969 67 L HN 0.594 nan 8.230 nan 0.000 0.451 68 G N 0.711 109.496 108.800 -0.025 0.000 2.198 68 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 68 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 68 G C -0.137 174.817 174.900 0.091 0.000 1.042 68 G CA 0.094 45.215 45.100 0.035 0.000 0.791 68 G HN 0.132 nan 8.290 nan 0.000 0.502 69 V N 0.069 120.029 119.914 0.076 0.000 2.555 69 V HA 0.682 4.802 4.120 0.000 0.000 0.302 69 V C -0.111 176.024 176.094 0.067 0.000 1.038 69 V CA -0.987 61.394 62.300 0.134 0.000 0.887 69 V CB 1.996 33.931 31.823 0.185 0.000 0.991 69 V HN 0.300 nan 8.190 nan 0.000 0.434 70 D N 2.375 122.797 120.400 0.036 0.000 2.392 70 D HA 0.696 5.336 4.640 0.000 0.000 0.246 70 D C -0.984 175.202 176.300 -0.189 0.000 1.013 70 D CA -0.335 53.664 54.000 -0.002 0.000 0.993 70 D CB 2.079 42.959 40.800 0.133 0.000 1.219 70 D HN 0.347 nan 8.370 nan 0.000 0.538 71 L N 1.508 122.622 121.223 -0.181 0.000 2.362 71 L HA 0.612 4.952 4.340 0.000 0.000 0.271 71 L C -0.444 176.223 176.870 -0.339 0.000 1.002 71 L CA -0.888 53.658 54.840 -0.491 0.000 0.818 71 L CB 2.472 43.919 42.059 -1.019 0.000 1.298 71 L HN 0.287 nan 8.230 nan 0.000 0.420 72 I N 0.999 121.382 120.570 -0.310 0.000 2.586 72 I HA 0.559 4.729 4.170 0.000 0.000 0.288 72 I C -0.021 175.872 176.117 -0.373 0.000 1.147 72 I CA -0.124 61.058 61.300 -0.197 0.000 1.047 72 I CB 1.763 39.672 38.000 -0.151 0.000 1.244 72 I HN 0.650 nan 8.210 nan 0.000 0.429 73 G N 6.445 114.993 108.800 -0.419 0.000 2.532 73 G HA2 0.701 4.661 3.960 0.000 0.000 0.291 73 G HA3 0.701 4.661 3.960 0.000 0.000 0.291 73 G C -1.428 173.293 174.900 -0.297 0.000 1.349 73 G CA -0.665 43.938 45.100 -0.829 0.000 1.038 73 G HN 0.701 nan 8.290 nan 0.000 0.518 74 L N -0.272 120.857 121.223 -0.157 0.000 2.666 74 L HA 0.572 4.912 4.340 0.000 0.000 0.259 74 L C -0.535 176.275 176.870 -0.101 0.000 0.919 74 L CA -0.473 54.334 54.840 -0.054 0.000 0.927 74 L CB 1.735 43.774 42.059 -0.034 0.000 1.423 74 L HN 0.980 nan 8.230 nan 0.000 0.426 75 S N 1.985 117.631 115.700 -0.091 0.000 2.656 75 S HA 0.465 4.935 4.470 0.000 0.000 0.273 75 S C 0.428 175.010 174.600 -0.029 0.000 1.168 75 S CA -0.108 57.962 58.200 -0.216 0.000 0.817 75 S CB 1.436 64.270 63.200 -0.609 0.000 1.146 75 S HN 1.114 nan 8.310 nan 0.000 0.475 76 V N -1.446 118.445 119.914 -0.039 0.000 3.510 76 V HA 0.197 4.317 4.120 0.000 0.000 0.270 76 V C 0.269 176.345 176.094 -0.031 0.000 1.201 76 V CA 0.403 62.686 62.300 -0.027 0.000 1.166 76 V CB -1.411 30.380 31.823 -0.054 0.000 0.825 76 V HN 0.743 nan 8.190 nan 0.000 0.484 77 D N 2.306 122.697 120.400 -0.016 0.000 2.360 77 D HA 0.233 4.873 4.640 0.000 0.000 0.242 77 D C 0.685 176.816 176.300 -0.281 0.000 1.184 77 D CA 0.812 54.764 54.000 -0.080 0.000 0.930 77 D CB 1.472 42.257 40.800 -0.026 0.000 1.161 77 D HN 0.577 nan 8.370 nan 0.000 0.447 78 S N -0.899 114.650 115.700 -0.250 0.000 2.624 78 S HA 0.093 4.563 4.470 0.000 0.000 0.263 78 S C 1.496 175.732 174.600 -0.606 0.000 1.287 78 S CA -0.535 57.480 58.200 -0.308 0.000 0.990 78 S CB 1.228 64.408 63.200 -0.032 0.000 0.950 78 S HN 0.380 nan 8.310 nan 0.000 0.561 79 V N -1.144 118.393 119.914 -0.628 0.000 2.626 79 V HA -0.040 4.080 4.120 0.000 0.000 0.252 79 V C 1.803 177.638 176.094 -0.431 0.000 1.067 79 V CA 1.360 63.320 62.300 -0.567 0.000 1.081 79 V CB -1.657 29.860 31.823 -0.511 0.000 0.686 79 V HN 0.802 nan 8.190 nan 0.000 0.468 80 F N 1.479 121.404 119.950 -0.042 0.000 2.146 80 F HA -0.046 4.481 4.527 0.000 0.000 0.298 80 F C 2.809 178.657 175.800 0.080 0.000 1.096 80 F CA 1.667 59.685 58.000 0.030 0.000 1.275 80 F CB -0.904 38.110 39.000 0.024 0.000 1.008 80 F HN 0.076 nan 8.300 nan 0.000 0.480 81 S N -0.985 114.831 115.700 0.193 0.000 2.368 81 S HA -0.188 4.282 4.470 0.000 0.000 0.225 81 S C 1.784 176.534 174.600 0.251 0.000 1.030 81 S CA 1.148 59.489 58.200 0.235 0.000 0.999 81 S CB -0.466 62.833 63.200 0.165 0.000 0.844 81 S HN 0.360 nan 8.310 nan 0.000 0.459 82 H N 1.351 120.474 119.070 0.088 0.000 2.319 82 H HA -0.003 4.553 4.556 0.000 0.000 0.299 82 H C 2.072 177.452 175.328 0.086 0.000 1.092 82 H CA 1.207 57.309 56.048 0.090 0.000 1.302 82 H CB -0.727 29.059 29.762 0.039 0.000 1.373 82 H HN 0.376 nan 8.280 nan 0.000 0.497 83 I N 0.283 120.982 120.570 0.216 0.000 2.315 83 I HA -0.195 3.975 4.170 0.000 0.000 0.248 83 I C 2.283 178.515 176.117 0.191 0.000 1.117 83 I CA 0.894 62.290 61.300 0.160 0.000 1.404 83 I CB -0.092 37.990 38.000 0.137 0.000 1.071 83 I HN 0.029 nan 8.210 nan 0.000 0.419 84 K N 0.049 120.612 120.400 0.271 0.000 2.026 84 K HA -0.224 4.096 4.320 0.000 0.000 0.208 84 K C 1.798 178.649 176.600 0.417 0.000 1.048 84 K CA 1.397 57.906 56.287 0.371 0.000 0.929 84 K CB -0.745 32.052 32.500 0.495 0.000 0.713 84 K HN 0.398 nan 8.250 nan 0.000 0.439 85 W N 2.545 123.795 121.300 -0.083 0.000 2.358 85 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 85 W C 1.791 178.220 176.519 -0.149 0.000 1.208 85 W CA 1.498 58.515 57.345 -0.547 0.000 1.274 85 W CB -0.204 28.612 29.460 -1.074 0.000 1.138 85 W HN 0.017 nan 8.180 nan 0.000 0.515 86 K N -0.045 120.287 120.400 -0.113 0.000 2.097 86 K HA -0.203 4.117 4.320 0.000 0.000 0.206 86 K C 1.953 178.536 176.600 -0.029 0.000 1.049 86 K CA 1.889 58.056 56.287 -0.200 0.000 0.933 86 K CB -0.326 32.084 32.500 -0.151 0.000 0.717 86 K HN 0.241 nan 8.250 nan 0.000 0.442 87 E N -0.277 119.979 120.200 0.093 0.000 2.051 87 E HA -0.226 4.124 4.350 0.000 0.000 0.192 87 E C 1.718 178.438 176.600 0.199 0.000 0.991 87 E CA 1.187 57.665 56.400 0.130 0.000 0.799 87 E CB -0.157 29.649 29.700 0.178 0.000 0.748 87 E HN 0.381 nan 8.360 nan 0.000 0.449 88 W N 1.661 123.052 121.300 0.151 0.000 2.315 88 W HA -0.259 4.401 4.660 0.000 0.000 0.323 88 W C 1.938 178.545 176.519 0.147 0.000 1.233 88 W CA 1.851 59.337 57.345 0.235 0.000 1.267 88 W CB -0.283 29.377 29.460 0.332 0.000 1.160 88 W HN -0.030 nan 8.180 nan 0.000 0.474 89 I N 0.196 120.992 120.570 0.376 0.000 2.151 89 I HA -0.366 3.804 4.170 0.000 0.000 0.243 89 I C 2.455 178.539 176.117 -0.055 0.000 1.080 89 I CA 2.131 63.517 61.300 0.144 0.000 1.339 89 I CB -0.899 37.040 38.000 -0.102 0.000 1.039 89 I HN 0.173 nan 8.210 nan 0.000 0.409 90 E N 0.977 121.144 120.200 -0.055 0.000 2.072 90 E HA -0.251 4.099 4.350 0.000 0.000 0.191 90 E C 2.403 178.934 176.600 -0.114 0.000 0.985 90 E CA 1.029 57.385 56.400 -0.074 0.000 0.801 90 E CB 0.050 29.716 29.700 -0.056 0.000 0.750 90 E HN 0.288 nan 8.360 nan 0.000 0.452 91 R N -0.767 119.653 120.500 -0.134 0.000 2.062 91 R HA -0.102 4.238 4.340 0.000 0.000 0.229 91 R C 2.300 178.351 176.300 -0.416 0.000 1.128 91 R CA 1.552 57.508 56.100 -0.240 0.000 0.960 91 R CB -0.037 30.128 30.300 -0.225 0.000 0.855 91 R HN 0.358 nan 8.270 nan 0.000 0.432 92 H N -1.037 117.711 119.070 -0.536 0.000 2.418 92 H HA 0.069 4.626 4.556 0.000 0.000 0.300 92 H C 1.939 177.040 175.328 -0.378 0.000 1.041 92 H CA 1.201 56.877 56.048 -0.620 0.000 1.364 92 H CB 0.437 29.405 29.762 -1.323 0.000 1.439 92 H HN 0.206 nan 8.280 nan 0.000 0.540 93 I N -0.502 119.951 120.570 -0.195 0.000 3.462 93 I HA 0.070 4.240 4.170 0.000 0.000 0.290 93 I C 1.385 177.469 176.117 -0.055 0.000 1.236 93 I CA 0.631 61.896 61.300 -0.059 0.000 1.418 93 I CB 0.656 38.679 38.000 0.038 0.000 1.102 93 I HN 0.322 nan 8.210 nan 0.000 0.441 94 G N 1.609 110.358 108.800 -0.086 0.000 2.132 94 G HA2 -0.201 3.760 3.960 0.000 0.000 0.234 94 G HA3 -0.201 3.760 3.960 0.000 0.000 0.234 94 G C 0.018 174.892 174.900 -0.044 0.000 0.989 94 G CA -0.048 45.010 45.100 -0.070 0.000 0.676 94 G HN 0.159 nan 8.290 nan 0.000 0.522 95 V N 0.775 120.665 119.914 -0.039 0.000 2.487 95 V HA 0.577 4.697 4.120 0.000 0.000 0.298 95 V C 0.642 176.705 176.094 -0.052 0.000 1.028 95 V CA -0.976 61.308 62.300 -0.025 0.000 0.860 95 V CB 1.751 33.574 31.823 0.000 0.000 0.991 95 V HN 0.422 nan 8.190 nan 0.000 0.427 96 R N 4.695 125.164 120.500 -0.051 0.000 2.297 96 R HA 0.451 4.792 4.340 0.000 0.000 0.308 96 R C -0.828 175.394 176.300 -0.130 0.000 1.029 96 R CA -0.706 55.345 56.100 -0.082 0.000 0.929 96 R CB 0.779 31.043 30.300 -0.059 0.000 1.046 96 R HN 0.521 nan 8.270 nan 0.000 0.461 97 I N 8.198 128.641 120.570 -0.212 0.000 2.322 97 I HA 0.158 4.328 4.170 0.000 0.000 0.292 97 I C -1.405 174.446 176.117 -0.443 0.000 1.060 97 I CA -2.528 58.541 61.300 -0.386 0.000 1.309 97 I CB 1.215 38.933 38.000 -0.471 0.000 1.415 97 I HN 0.593 nan 8.210 nan 0.000 0.492 98 P HA 0.057 nan 4.420 nan 0.000 0.251 98 P C -0.176 176.986 177.300 -0.230 0.000 1.223 98 P CA 0.412 63.322 63.100 -0.318 0.000 0.796 98 P CB 0.142 31.643 31.700 -0.331 0.000 1.068 99 F N -0.120 119.672 119.950 -0.263 0.000 2.523 99 F HA 0.840 5.367 4.527 0.000 0.000 0.329 99 F C -2.848 172.752 175.800 -0.333 0.000 1.061 99 F CA -3.884 53.970 58.000 -0.244 0.000 0.967 99 F CB -0.283 38.535 39.000 -0.304 0.000 1.218 99 F HN -0.355 nan 8.300 nan 0.000 0.480 100 P HA 0.352 nan 4.420 nan 0.000 0.274 100 P C -0.825 176.408 177.300 -0.112 0.000 1.231 100 P CA -0.035 62.733 63.100 -0.553 0.000 0.790 100 P CB 1.720 33.076 31.700 -0.573 0.000 0.951 101 I N 2.220 122.718 120.570 -0.120 0.000 2.436 101 I HA 0.359 4.529 4.170 0.000 0.000 0.289 101 I C 0.578 176.694 176.117 -0.002 0.000 1.010 101 I CA -1.136 60.108 61.300 -0.093 0.000 1.098 101 I CB 1.651 39.441 38.000 -0.349 0.000 1.266 101 I HN 0.152 nan 8.210 nan 0.000 0.434 102 I N 4.932 125.508 120.570 0.009 0.000 2.529 102 I HA 0.248 4.418 4.170 0.000 0.000 0.284 102 I C 0.721 176.974 176.117 0.226 0.000 1.082 102 I CA 0.122 61.461 61.300 0.065 0.000 1.406 102 I CB 1.059 39.066 38.000 0.011 0.000 1.405 102 I HN 0.649 nan 8.210 nan 0.000 0.548 103 A N 4.514 127.423 122.820 0.147 0.000 2.252 103 A HA 0.349 4.669 4.320 0.000 0.000 0.309 103 A C -0.249 177.330 177.584 -0.008 0.000 1.285 103 A CA -0.299 51.757 52.037 0.031 0.000 0.900 103 A CB 0.270 19.146 19.000 -0.208 0.000 1.157 103 A HN 0.709 nan 8.150 nan 0.000 0.536 104 D N 3.340 123.740 120.400 -0.001 0.000 3.010 104 D HA 0.272 4.912 4.640 0.000 0.000 0.347 104 D C -2.504 173.780 176.300 -0.027 0.000 1.340 104 D CA -1.682 52.311 54.000 -0.011 0.000 0.858 104 D CB 0.659 41.461 40.800 0.003 0.000 1.111 104 D HN 0.292 nan 8.370 nan 0.000 0.482 105 P HA 0.113 nan 4.420 nan 0.000 0.271 105 P C 0.101 177.382 177.300 -0.031 0.000 1.218 105 P CA 0.222 63.299 63.100 -0.039 0.000 0.780 105 P CB 1.344 33.023 31.700 -0.035 0.000 0.901 106 Q N 1.325 121.105 119.800 -0.034 0.000 2.676 106 Q HA -0.161 4.179 4.340 0.000 0.000 0.154 106 Q C 1.137 177.120 176.000 -0.027 0.000 0.594 106 Q CA 1.629 57.415 55.803 -0.029 0.000 1.222 106 Q CB -2.695 26.031 28.738 -0.021 0.000 1.001 106 Q HN 0.959 nan 8.270 nan 0.000 1.091 107 G N -0.512 108.272 108.800 -0.026 0.000 2.153 107 G HA2 -0.388 3.572 3.960 0.000 0.000 0.252 107 G HA3 -0.388 3.572 3.960 0.000 0.000 0.252 107 G C 0.794 175.689 174.900 -0.008 0.000 0.994 107 G CA 1.590 46.680 45.100 -0.016 0.000 0.698 107 G HN 0.401 nan 8.290 nan 0.000 0.521 108 T N -0.023 114.524 114.554 -0.011 0.000 2.674 108 T HA -0.110 4.240 4.350 0.000 0.000 0.265 108 T C 2.604 177.298 174.700 -0.010 0.000 1.039 108 T CA 1.898 63.992 62.100 -0.011 0.000 1.150 108 T CB -0.178 68.683 68.868 -0.012 0.000 0.864 108 T HN 0.329 nan 8.240 nan 0.000 0.427 109 V N 1.752 121.663 119.914 -0.005 0.000 2.358 109 V HA -0.120 4.001 4.120 0.000 0.000 0.246 109 V C 2.906 179.001 176.094 0.001 0.000 1.047 109 V CA 1.504 63.802 62.300 -0.004 0.000 1.035 109 V CB -1.354 30.477 31.823 0.013 0.000 0.658 109 V HN 0.519 nan 8.190 nan 0.000 0.452 110 A N 0.276 123.108 122.820 0.022 0.000 1.884 110 A HA -0.304 4.016 4.320 0.000 0.000 0.219 110 A C 2.392 180.013 177.584 0.062 0.000 1.197 110 A CA 2.372 54.442 52.037 0.055 0.000 0.637 110 A CB -0.581 18.448 19.000 0.048 0.000 0.827 110 A HN 0.513 nan 8.150 nan 0.000 0.450 111 R N -1.754 118.764 120.500 0.030 0.000 2.148 111 R HA -0.048 4.293 4.340 0.000 0.000 0.223 111 R C 2.347 178.652 176.300 0.008 0.000 1.088 111 R CA 1.201 57.315 56.100 0.024 0.000 0.985 111 R CB -0.174 30.129 30.300 0.005 0.000 0.880 111 R HN 0.394 nan 8.270 nan 0.000 0.451 112 R N 0.822 121.311 120.500 -0.019 0.000 2.189 112 R HA 0.006 4.346 4.340 0.000 0.000 0.223 112 R C 1.384 177.638 176.300 -0.076 0.000 1.092 112 R CA 1.205 57.269 56.100 -0.061 0.000 0.989 112 R CB -0.045 30.196 30.300 -0.099 0.000 0.876 112 R HN 0.202 nan 8.270 nan 0.000 0.457 113 L N -1.455 119.750 121.223 -0.030 0.000 2.693 113 L HA 0.344 4.684 4.340 0.000 0.000 0.235 113 L C 0.722 177.780 176.870 0.314 0.000 1.127 113 L CA 0.269 55.110 54.840 0.001 0.000 0.914 113 L CB 0.378 42.332 42.059 -0.175 0.000 1.193 113 L HN 0.419 nan 8.230 nan 0.000 0.502 114 G N 1.129 110.060 108.800 0.220 0.000 2.246 114 G HA2 -0.274 3.686 3.960 0.000 0.000 0.273 114 G HA3 -0.274 3.686 3.960 0.000 0.000 0.273 114 G C 0.519 175.670 174.900 0.418 0.000 1.055 114 G CA 0.182 45.425 45.100 0.239 0.000 0.851 114 G HN 0.346 nan 8.290 nan 0.000 0.500 115 L N -1.105 120.339 121.223 0.370 0.000 2.592 115 L HA 0.362 4.702 4.340 0.000 0.000 0.227 115 L C 1.218 178.295 176.870 0.346 0.000 1.127 115 L CA 0.115 55.199 54.840 0.407 0.000 0.884 115 L CB 0.209 42.457 42.059 0.316 0.000 1.065 115 L HN 0.247 nan 8.230 nan 0.000 0.457 116 L N 0.324 121.737 121.223 0.317 0.000 2.264 116 L HA 0.339 4.679 4.340 0.000 0.000 0.287 116 L C 0.017 177.057 176.870 0.283 0.000 1.039 116 L CA -0.161 54.819 54.840 0.233 0.000 0.829 116 L CB 0.624 42.750 42.059 0.111 0.000 1.211 116 L HN 0.149 nan 8.230 nan 0.000 0.427 117 H N 1.092 120.189 119.070 0.045 0.000 2.810 117 H HA 0.334 4.890 4.556 0.000 0.000 0.316 117 H C 0.670 176.009 175.328 0.019 0.000 1.426 117 H CA -0.551 55.508 56.048 0.017 0.000 1.413 117 H CB 1.943 31.716 29.762 0.019 0.000 1.874 117 H HN 0.639 nan 8.280 nan 0.000 0.737 118 A N 0.322 123.210 122.820 0.113 0.000 2.067 118 A HA -0.152 4.168 4.320 0.000 0.000 0.219 118 A C 1.988 179.618 177.584 0.077 0.000 1.158 118 A CA 1.547 53.622 52.037 0.063 0.000 0.661 118 A CB -0.506 18.511 19.000 0.028 0.000 0.801 118 A HN 0.821 nan 8.150 nan 0.000 0.452 119 E N -0.349 119.914 120.200 0.105 0.000 2.110 119 E HA -0.093 4.257 4.350 0.000 0.000 0.193 119 E C 0.431 177.083 176.600 0.087 0.000 0.988 119 E CA 1.076 57.528 56.400 0.087 0.000 0.804 119 E CB 0.027 29.781 29.700 0.091 0.000 0.745 119 E HN 0.464 nan 8.360 nan 0.000 0.458 120 S N -2.199 113.563 115.700 0.104 0.000 2.575 120 S HA 0.515 4.985 4.470 0.000 0.000 0.278 120 S C 0.092 174.740 174.600 0.079 0.000 1.139 120 S CA -0.196 58.066 58.200 0.104 0.000 0.954 120 S CB 1.672 64.969 63.200 0.161 0.000 1.054 120 S HN 0.180 nan 8.310 nan 0.000 0.483 121 A N 3.027 125.876 122.820 0.048 0.000 2.121 121 A HA 0.072 4.392 4.320 0.000 0.000 0.218 121 A C 1.845 179.415 177.584 -0.024 0.000 1.154 121 A CA 1.931 53.977 52.037 0.016 0.000 0.679 121 A CB -0.768 18.235 19.000 0.004 0.000 0.795 121 A HN 1.107 nan 8.150 nan 0.000 0.458 122 T N -4.432 110.086 114.554 -0.061 0.000 2.978 122 T HA 0.261 4.611 4.350 0.000 0.000 0.248 122 T C 0.411 174.851 174.700 -0.434 0.000 1.018 122 T CA 0.171 62.119 62.100 -0.253 0.000 1.026 122 T CB -0.163 68.489 68.868 -0.360 0.000 1.032 122 T HN 0.459 nan 8.240 nan 0.000 0.485 123 H N 2.102 121.180 119.070 0.013 0.000 2.524 123 H HA 0.584 5.140 4.556 0.000 0.000 0.353 123 H C 0.134 175.479 175.328 0.027 0.000 1.136 123 H CA -0.527 55.523 56.048 0.003 0.000 1.193 123 H CB 1.523 31.280 29.762 -0.009 0.000 1.558 123 H HN 0.230 nan 8.280 nan 0.000 0.515 124 T N -0.402 114.232 114.554 0.135 0.000 2.898 124 T HA 0.329 4.679 4.350 0.000 0.000 0.301 124 T C 0.975 175.749 174.700 0.124 0.000 1.049 124 T CA -0.657 61.516 62.100 0.123 0.000 1.095 124 T CB 0.573 69.505 68.868 0.107 0.000 0.976 124 T HN 0.465 nan 8.240 nan 0.000 0.539 125 V N 0.880 120.851 119.914 0.096 0.000 3.799 125 V HA 0.398 4.518 4.120 0.000 0.000 0.273 125 V C 0.636 176.816 176.094 0.145 0.000 0.973 125 V CA -1.004 61.343 62.300 0.079 0.000 0.979 125 V CB -0.250 31.530 31.823 -0.070 0.000 1.242 125 V HN 0.902 nan 8.190 nan 0.000 0.426 126 R N 0.970 121.573 120.500 0.171 0.000 3.070 126 R HA 0.481 4.821 4.340 0.000 0.000 0.252 126 R C 0.272 176.683 176.300 0.185 0.000 1.370 126 R CA 0.186 56.420 56.100 0.224 0.000 1.482 126 R CB 0.441 30.886 30.300 0.242 0.000 1.220 126 R HN 0.978 nan 8.270 nan 0.000 0.622 127 G N 0.526 109.416 108.800 0.151 0.000 2.476 127 G HA2 0.459 4.419 3.960 0.000 0.000 0.286 127 G HA3 0.459 4.419 3.960 0.000 0.000 0.286 127 G C -0.642 174.244 174.900 -0.024 0.000 1.177 127 G CA -0.267 44.799 45.100 -0.057 0.000 0.870 127 G HN 0.198 nan 8.290 nan 0.000 0.528 128 V N 0.800 120.515 119.914 -0.331 0.000 2.668 128 V HA 0.425 4.545 4.120 0.000 0.000 0.304 128 V C -1.382 174.448 176.094 -0.440 0.000 1.071 128 V CA -0.626 61.589 62.300 -0.142 0.000 0.894 128 V CB 1.608 33.389 31.823 -0.070 0.000 1.008 128 V HN 0.605 nan 8.190 nan 0.000 0.425 129 F N 4.719 124.650 119.950 -0.032 0.000 2.427 129 F HA 0.639 5.166 4.527 -0.000 0.000 0.348 129 F C 0.064 175.792 175.800 -0.121 0.000 1.125 129 F CA -0.649 57.329 58.000 -0.035 0.000 0.989 129 F CB 1.569 40.625 39.000 0.093 0.000 1.165 129 F HN 0.247 nan 8.300 nan 0.000 0.442 130 I N 4.456 125.026 120.570 -0.000 0.000 2.315 130 I HA 0.424 4.595 4.170 0.000 0.000 0.291 130 I C -0.676 175.349 176.117 -0.153 0.000 1.006 130 I CA -0.550 60.728 61.300 -0.036 0.000 1.265 130 I CB 1.004 39.050 38.000 0.076 0.000 1.387 130 I HN 0.217 nan 8.210 nan 0.000 0.475 131 V N 5.455 125.115 119.914 -0.423 0.000 2.540 131 V HA 0.324 4.444 4.120 0.000 0.000 0.302 131 V C -0.363 175.290 176.094 -0.735 0.000 1.035 131 V CA -0.802 61.112 62.300 -0.644 0.000 0.873 131 V CB 1.932 32.990 31.823 -1.276 0.000 0.992 131 V HN 0.795 nan 8.190 nan 0.000 0.428 132 D N 3.936 123.792 120.400 -0.907 0.000 2.478 132 D HA 0.411 5.051 4.640 0.000 0.000 0.269 132 D C 1.064 176.822 176.300 -0.903 0.000 1.232 132 D CA -0.117 52.872 54.000 -1.686 0.000 1.059 132 D CB 1.285 41.025 40.800 -1.766 0.000 1.104 132 D HN 0.518 nan 8.370 nan 0.000 0.566 133 A N -0.702 121.618 122.820 -0.834 0.000 2.239 133 A HA -0.051 4.269 4.320 0.000 0.000 0.209 133 A C 1.793 179.314 177.584 -0.105 0.000 1.171 133 A CA 0.516 52.429 52.037 -0.207 0.000 0.768 133 A CB -0.610 18.411 19.000 0.034 0.000 0.790 133 A HN 0.490 nan 8.150 nan 0.000 0.478 134 R N -1.486 118.912 120.500 -0.170 0.000 2.334 134 R HA 0.229 4.569 4.340 0.000 0.000 0.216 134 R C 1.155 177.426 176.300 -0.048 0.000 0.905 134 R CA 0.514 56.566 56.100 -0.081 0.000 1.064 134 R CB 0.160 30.410 30.300 -0.084 0.000 1.046 134 R HN 0.604 nan 8.270 nan 0.000 0.508 135 G N 0.937 109.697 108.800 -0.068 0.000 2.136 135 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 135 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 135 G C -0.018 174.884 174.900 0.003 0.000 0.989 135 G CA -0.050 45.070 45.100 0.033 0.000 0.682 135 G HN 0.127 nan 8.290 nan 0.000 0.522 136 V N 1.670 121.513 119.914 -0.117 0.000 2.394 136 V HA 0.497 4.617 4.120 0.000 0.000 0.282 136 V C 1.112 177.131 176.094 -0.126 0.000 1.031 136 V CA -0.835 61.412 62.300 -0.089 0.000 0.881 136 V CB 1.603 33.361 31.823 -0.107 0.000 0.982 136 V HN 0.319 nan 8.190 nan 0.000 0.451 137 I N 6.072 126.633 120.570 -0.015 0.000 2.598 137 I HA 0.179 4.349 4.170 0.000 0.000 0.284 137 I C 1.265 177.370 176.117 -0.021 0.000 1.140 137 I CA 0.072 61.383 61.300 0.018 0.000 1.420 137 I CB 0.496 38.587 38.000 0.151 0.000 1.387 137 I HN 0.623 nan 8.210 nan 0.000 0.553 138 R N 3.177 123.655 120.500 -0.038 0.000 2.287 138 R HA 0.305 4.645 4.340 0.000 0.000 0.197 138 R C -0.120 176.196 176.300 0.027 0.000 0.900 138 R CA 0.354 56.448 56.100 -0.009 0.000 1.052 138 R CB 0.607 30.910 30.300 0.006 0.000 1.117 138 R HN 0.570 nan 8.270 nan 0.000 0.568 139 T N 0.804 115.370 114.554 0.019 0.000 3.047 139 T HA 0.521 4.871 4.350 0.000 0.000 0.340 139 T C -1.125 173.533 174.700 -0.071 0.000 1.421 139 T CA -0.515 61.586 62.100 0.001 0.000 1.090 139 T CB 2.362 71.245 68.868 0.025 0.000 1.292 139 T HN -0.120 nan 8.240 nan 0.000 0.480 140 M N 3.155 122.682 119.600 -0.122 0.000 2.386 140 M HA 0.613 5.093 4.480 0.000 0.000 0.293 140 M C -1.570 174.552 176.300 -0.296 0.000 1.120 140 M CA -0.686 54.399 55.300 -0.359 0.000 0.909 140 M CB 2.225 34.596 32.600 -0.382 0.000 1.661 140 M HN 0.323 nan 8.290 nan 0.000 0.452 141 L N 2.095 123.058 121.223 -0.434 0.000 2.370 141 L HA 0.630 4.970 4.340 0.000 0.000 0.266 141 L C -1.630 175.044 176.870 -0.327 0.000 1.002 141 L CA -0.833 53.908 54.840 -0.165 0.000 0.818 141 L CB 1.829 43.944 42.059 0.092 0.000 1.325 141 L HN 0.592 nan 8.230 nan 0.000 0.418 142 Y N 1.050 121.379 120.300 0.049 0.000 2.488 142 Y HA 0.448 4.998 4.550 0.000 0.000 0.330 142 Y C -0.716 175.214 175.900 0.050 0.000 1.013 142 Y CA -0.552 57.568 58.100 0.034 0.000 1.304 142 Y CB 1.016 39.469 38.460 -0.012 0.000 1.098 142 Y HN 0.304 nan 8.280 nan 0.000 0.498 143 Y N 4.738 125.082 120.300 0.074 0.000 2.354 143 Y HA 0.453 5.003 4.550 0.000 0.000 0.322 143 Y C -1.985 173.952 175.900 0.062 0.000 1.253 143 Y CA -2.294 55.845 58.100 0.066 0.000 1.272 143 Y CB 0.891 39.386 38.460 0.059 0.000 1.255 143 Y HN 0.324 nan 8.280 nan 0.000 0.500 144 P HA 0.131 nan 4.420 nan 0.000 0.287 144 P C 0.211 177.593 177.300 0.137 0.000 1.296 144 P CA -0.438 62.735 63.100 0.122 0.000 0.811 144 P CB 0.982 32.732 31.700 0.083 0.000 1.211 145 M N 0.197 119.860 119.600 0.103 0.000 2.144 145 M HA -0.153 4.327 4.480 0.000 0.000 0.260 145 M C 1.574 177.933 176.300 0.097 0.000 1.067 145 M CA 1.929 57.287 55.300 0.096 0.000 1.095 145 M CB -1.727 30.912 32.600 0.065 0.000 1.365 145 M HN 0.486 nan 8.290 nan 0.000 0.406 146 E N -0.198 120.056 120.200 0.089 0.000 2.465 146 E HA 0.095 4.445 4.350 0.000 0.000 0.191 146 E C 0.319 176.975 176.600 0.093 0.000 1.053 146 E CA 0.125 56.571 56.400 0.077 0.000 0.869 146 E CB 0.141 29.876 29.700 0.058 0.000 0.977 146 E HN 0.398 nan 8.360 nan 0.000 0.483 147 L N 1.122 122.424 121.223 0.130 0.000 2.482 147 L HA 0.502 4.842 4.340 0.000 0.000 0.269 147 L C -0.170 176.806 176.870 0.178 0.000 0.967 147 L CA -0.621 54.311 54.840 0.154 0.000 0.851 147 L CB 1.822 43.996 42.059 0.192 0.000 1.242 147 L HN 0.069 nan 8.230 nan 0.000 0.404 148 G N 3.416 112.282 108.800 0.111 0.000 2.569 148 G HA2 0.385 4.345 3.960 0.000 0.000 0.249 148 G HA3 0.385 4.345 3.960 0.000 0.000 0.249 148 G C -0.085 174.766 174.900 -0.082 0.000 1.216 148 G CA -0.440 44.684 45.100 0.039 0.000 0.845 148 G HN 0.666 nan 8.290 nan 0.000 0.568 149 R N -1.064 119.254 120.500 -0.304 0.000 2.726 149 R HA 0.387 4.727 4.340 0.000 0.000 0.272 149 R C -0.130 175.956 176.300 -0.358 0.000 1.097 149 R CA -0.589 55.134 56.100 -0.630 0.000 1.198 149 R CB 0.435 30.330 30.300 -0.674 0.000 1.114 149 R HN 0.335 nan 8.270 nan 0.000 0.550 150 L N 1.714 122.747 121.223 -0.317 0.000 2.283 150 L HA 0.214 4.554 4.340 0.000 0.000 0.281 150 L C 0.192 176.895 176.870 -0.278 0.000 1.033 150 L CA 0.032 54.753 54.840 -0.199 0.000 0.848 150 L CB 1.490 43.504 42.059 -0.075 0.000 1.226 150 L HN 0.541 nan 8.230 nan 0.000 0.429 151 V N 3.412 123.101 119.914 -0.375 0.000 2.626 151 V HA -0.143 3.977 4.120 0.000 0.000 0.252 151 V C 1.584 177.478 176.094 -0.334 0.000 1.067 151 V CA 1.553 63.550 62.300 -0.505 0.000 1.081 151 V CB -0.643 30.716 31.823 -0.773 0.000 0.686 151 V HN 0.758 nan 8.190 nan 0.000 0.468 152 D N 0.104 120.351 120.400 -0.256 0.000 2.218 152 D HA -0.183 4.457 4.640 0.000 0.000 0.204 152 D C 2.160 178.341 176.300 -0.199 0.000 0.976 152 D CA 1.300 55.158 54.000 -0.237 0.000 0.853 152 D CB 0.063 40.796 40.800 -0.112 0.000 0.939 152 D HN 0.524 nan 8.370 nan 0.000 0.481 153 E N 1.052 121.174 120.200 -0.130 0.000 2.150 153 E HA -0.098 4.252 4.350 0.000 0.000 0.193 153 E C 2.081 178.637 176.600 -0.073 0.000 0.985 153 E CA 0.596 56.959 56.400 -0.063 0.000 0.814 153 E CB -0.279 29.412 29.700 -0.014 0.000 0.752 153 E HN 0.307 nan 8.360 nan 0.000 0.466 154 I N 0.001 120.510 120.570 -0.102 0.000 2.252 154 I HA -0.219 3.951 4.170 0.000 0.000 0.245 154 I C 2.290 178.364 176.117 -0.071 0.000 1.102 154 I CA 0.729 62.019 61.300 -0.016 0.000 1.385 154 I CB -0.255 37.791 38.000 0.078 0.000 1.064 154 I HN 0.146 nan 8.210 nan 0.000 0.414 155 L N 0.399 121.419 121.223 -0.340 0.000 2.046 155 L HA -0.208 4.132 4.340 0.000 0.000 0.208 155 L C 2.838 179.418 176.870 -0.484 0.000 1.077 155 L CA 1.299 55.681 54.840 -0.764 0.000 0.747 155 L CB -0.481 40.677 42.059 -1.502 0.000 0.896 155 L HN 0.218 nan 8.230 nan 0.000 0.432 156 R N 0.499 120.858 120.500 -0.234 0.000 2.081 156 R HA -0.168 4.172 4.340 0.000 0.000 0.235 156 R C 2.304 178.649 176.300 0.076 0.000 1.131 156 R CA 1.485 57.643 56.100 0.097 0.000 0.960 156 R CB -0.245 30.143 30.300 0.146 0.000 0.856 156 R HN 0.290 nan 8.270 nan 0.000 0.436 157 I N 0.779 121.360 120.570 0.019 0.000 2.127 157 I HA -0.311 3.859 4.170 0.000 0.000 0.241 157 I C 2.480 178.596 176.117 -0.002 0.000 1.075 157 I CA 1.686 63.004 61.300 0.030 0.000 1.334 157 I CB -0.410 37.614 38.000 0.039 0.000 1.040 157 I HN 0.156 nan 8.210 nan 0.000 0.405 158 V N -0.493 119.396 119.914 -0.043 0.000 2.295 158 V HA -0.279 3.841 4.120 0.000 0.000 0.246 158 V C 2.533 178.466 176.094 -0.268 0.000 1.049 158 V CA 2.124 64.322 62.300 -0.170 0.000 1.024 158 V CB -0.977 30.752 31.823 -0.157 0.000 0.648 158 V HN 0.304 nan 8.190 nan 0.000 0.447 159 K N 1.818 122.141 120.400 -0.128 0.000 2.044 159 K HA -0.088 4.232 4.320 0.000 0.000 0.210 159 K C 2.159 178.715 176.600 -0.073 0.000 1.049 159 K CA 2.243 58.504 56.287 -0.044 0.000 0.927 159 K CB -1.098 31.531 32.500 0.215 0.000 0.713 159 K HN 0.587 nan 8.250 nan 0.000 0.443 160 A N 0.158 122.958 122.820 -0.032 0.000 1.933 160 A HA -0.091 4.229 4.320 0.000 0.000 0.218 160 A C 2.014 179.486 177.584 -0.186 0.000 1.175 160 A CA 1.322 53.252 52.037 -0.177 0.000 0.628 160 A CB -0.562 18.385 19.000 -0.088 0.000 0.814 160 A HN 0.291 nan 8.150 nan 0.000 0.444 161 L N -0.037 121.126 121.223 -0.100 0.000 2.027 161 L HA -0.112 4.228 4.340 0.000 0.000 0.206 161 L C 2.347 179.204 176.870 -0.021 0.000 1.074 161 L CA 1.914 56.752 54.840 -0.004 0.000 0.745 161 L CB -0.960 41.190 42.059 0.152 0.000 0.898 161 L HN 0.366 nan 8.230 nan 0.000 0.433 162 K N -0.772 119.500 120.400 -0.213 0.000 2.032 162 K HA -0.177 4.143 4.320 0.000 0.000 0.209 162 K C 2.132 178.675 176.600 -0.095 0.000 1.048 162 K CA 1.251 57.418 56.287 -0.201 0.000 0.927 162 K CB -0.337 31.905 32.500 -0.430 0.000 0.712 162 K HN 0.232 nan 8.250 nan 0.000 0.441 163 L N 0.073 121.216 121.223 -0.134 0.000 2.046 163 L HA -0.151 4.189 4.340 0.000 0.000 0.208 163 L C 2.560 179.352 176.870 -0.131 0.000 1.077 163 L CA 1.428 56.191 54.840 -0.129 0.000 0.747 163 L CB -0.801 41.140 42.059 -0.198 0.000 0.896 163 L HN 0.383 nan 8.230 nan 0.000 0.432 164 G N -0.507 108.194 108.800 -0.164 0.000 2.446 164 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 164 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 164 G C 1.135 176.010 174.900 -0.042 0.000 1.168 164 G CA 0.941 45.967 45.100 -0.124 0.000 0.771 164 G HN 0.301 nan 8.290 nan 0.000 0.551 165 D N 0.189 120.595 120.400 0.010 0.000 2.123 165 D HA -0.111 4.529 4.640 0.000 0.000 0.196 165 D C 2.708 179.031 176.300 0.038 0.000 0.992 165 D CA 1.475 55.506 54.000 0.053 0.000 0.833 165 D CB -0.306 40.573 40.800 0.132 0.000 0.954 165 D HN 0.351 nan 8.370 nan 0.000 0.455 166 S N -0.388 115.327 115.700 0.025 0.000 2.395 166 S HA -0.011 4.459 4.470 0.000 0.000 0.225 166 S C 1.823 176.431 174.600 0.013 0.000 1.027 166 S CA 0.374 58.588 58.200 0.023 0.000 0.965 166 S CB -0.084 63.125 63.200 0.016 0.000 0.812 166 S HN 0.180 nan 8.310 nan 0.000 0.482 167 L N 0.784 122.004 121.223 -0.005 0.000 2.591 167 L HA 0.322 4.662 4.340 0.000 0.000 0.228 167 L C 0.246 177.119 176.870 0.005 0.000 1.133 167 L CA -0.020 54.821 54.840 0.002 0.000 0.880 167 L CB -0.472 41.582 42.059 -0.008 0.000 1.033 167 L HN 0.220 nan 8.230 nan 0.000 0.450 168 K N 1.206 121.607 120.400 0.002 0.000 3.419 168 K HA -0.155 4.165 4.320 0.000 0.000 0.272 168 K C -0.470 176.122 176.600 -0.014 0.000 0.973 168 K CA 0.415 56.704 56.287 0.004 0.000 0.749 168 K CB -1.106 31.407 32.500 0.021 0.000 1.403 168 K HN 0.215 nan 8.250 nan 0.000 0.456 169 R N -0.444 120.032 120.500 -0.040 0.000 2.740 169 R HA 0.676 5.017 4.340 0.000 0.000 0.273 169 R C -0.504 175.742 176.300 -0.090 0.000 0.998 169 R CA -0.485 55.577 56.100 -0.063 0.000 0.900 169 R CB 1.914 32.170 30.300 -0.073 0.000 1.223 169 R HN 0.268 nan 8.270 nan 0.000 0.466 170 A N 1.109 123.873 122.820 -0.094 0.000 2.269 170 A HA 0.696 5.016 4.320 0.000 0.000 0.319 170 A C -0.593 176.897 177.584 -0.157 0.000 1.110 170 A CA -0.532 51.441 52.037 -0.108 0.000 0.847 170 A CB 1.100 20.045 19.000 -0.091 0.000 1.161 170 A HN 0.296 nan 8.150 nan 0.000 0.497 171 V N 2.979 122.790 119.914 -0.170 0.000 2.409 171 V HA 0.405 4.525 4.120 0.000 0.000 0.291 171 V C -2.050 173.984 176.094 -0.101 0.000 1.020 171 V CA -1.221 60.936 62.300 -0.240 0.000 0.848 171 V CB 1.301 32.933 31.823 -0.317 0.000 0.990 171 V HN 0.919 nan 8.190 nan 0.000 0.430 172 P HA 0.262 nan 4.420 nan 0.000 0.272 172 P C -0.199 177.145 177.300 0.072 0.000 1.240 172 P CA -0.209 62.901 63.100 0.017 0.000 0.791 172 P CB 0.686 32.415 31.700 0.048 0.000 0.978 173 A N 1.481 124.325 122.820 0.041 0.000 2.561 173 A HA 0.043 4.363 4.320 0.000 0.000 0.234 173 A C 0.771 178.405 177.584 0.083 0.000 1.055 173 A CA 0.532 52.601 52.037 0.054 0.000 0.756 173 A CB -0.844 18.172 19.000 0.028 0.000 0.986 173 A HN 0.745 nan 8.150 nan 0.000 0.505 174 D N -1.059 119.393 120.400 0.088 0.000 3.059 174 D HA -0.180 4.460 4.640 0.000 0.000 0.220 174 D C -0.247 176.106 176.300 0.088 0.000 1.169 174 D CA 1.562 55.602 54.000 0.066 0.000 0.902 174 D CB -1.809 39.004 40.800 0.022 0.000 1.116 174 D HN 0.785 nan 8.370 nan 0.000 0.417 175 W N 2.769 124.054 121.300 -0.025 0.000 2.193 175 W HA 0.201 4.861 4.660 0.000 0.000 0.338 175 W C -1.450 175.057 176.519 -0.019 0.000 1.310 175 W CA -0.866 56.463 57.345 -0.027 0.000 1.243 175 W CB 0.585 30.031 29.460 -0.023 0.000 1.165 175 W HN -0.121 nan 8.180 nan 0.000 0.566 176 P HA 0.040 nan 4.420 nan 0.000 0.256 176 P C -0.469 176.452 177.300 -0.633 0.000 1.384 176 P CA 0.520 62.667 63.100 -1.588 0.000 0.879 176 P CB 0.294 30.934 31.700 -1.767 0.000 1.403 177 N N 0.847 119.350 118.700 -0.328 0.000 2.635 177 N HA 0.054 4.794 4.740 0.000 0.000 0.307 177 N C -0.018 175.431 175.510 -0.102 0.000 1.433 177 N CA -0.152 52.785 53.050 -0.189 0.000 0.973 177 N CB -0.289 38.108 38.487 -0.150 0.000 1.304 177 N HN 0.227 nan 8.380 nan 0.000 0.507 178 N N 1.081 119.737 118.700 -0.074 0.000 2.497 178 N HA -0.009 4.731 4.740 0.000 0.000 0.268 178 N C 0.547 176.020 175.510 -0.062 0.000 1.171 178 N CA 0.256 53.288 53.050 -0.031 0.000 0.948 178 N CB 1.124 39.615 38.487 0.007 0.000 1.069 178 N HN 0.197 nan 8.380 nan 0.000 0.460 179 E N 2.879 123.051 120.200 -0.047 0.000 2.333 179 E HA -0.119 4.231 4.350 0.000 0.000 0.198 179 E C 1.208 177.764 176.600 -0.073 0.000 1.007 179 E CA 0.971 57.340 56.400 -0.052 0.000 0.845 179 E CB 0.275 29.956 29.700 -0.032 0.000 0.766 179 E HN 0.682 nan 8.360 nan 0.000 0.507 180 I N 0.220 120.731 120.570 -0.097 0.000 2.729 180 I HA -0.021 4.149 4.170 0.000 0.000 0.256 180 I C 2.133 178.078 176.117 -0.286 0.000 1.115 180 I CA 0.663 61.871 61.300 -0.154 0.000 1.446 180 I CB 0.197 38.123 38.000 -0.123 0.000 1.176 180 I HN 0.099 nan 8.210 nan 0.000 0.446 181 I N -2.415 117.929 120.570 -0.378 0.000 4.147 181 I HA 0.540 4.710 4.170 0.000 0.000 0.329 181 I C 1.120 177.030 176.117 -0.346 0.000 1.424 181 I CA 0.151 61.017 61.300 -0.723 0.000 1.127 181 I CB 0.346 37.459 38.000 -1.478 0.000 1.128 181 I HN 0.271 nan 8.210 nan 0.000 0.417 182 G N 3.924 112.624 108.800 -0.167 0.000 2.557 182 G HA2 -0.384 3.576 3.960 0.000 0.000 0.292 182 G HA3 -0.384 3.576 3.960 0.000 0.000 0.292 182 G C 0.611 175.466 174.900 -0.074 0.000 1.162 182 G CA 0.721 45.764 45.100 -0.094 0.000 0.964 182 G HN 0.758 nan 8.290 nan 0.000 0.541 183 E N 1.756 121.942 120.200 -0.024 0.000 2.444 183 E HA 0.422 4.772 4.350 0.000 0.000 0.191 183 E C 1.176 178.031 176.600 0.425 0.000 1.041 183 E CA 0.299 56.716 56.400 0.029 0.000 0.883 183 E CB 0.050 29.710 29.700 -0.066 0.000 1.024 183 E HN 0.930 nan 8.360 nan 0.000 0.470 184 G N 1.479 110.465 108.800 0.311 0.000 2.491 184 G HA2 0.353 4.313 3.960 0.000 0.000 0.238 184 G HA3 0.353 4.313 3.960 0.000 0.000 0.238 184 G C -0.455 174.652 174.900 0.345 0.000 1.277 184 G CA -0.315 45.033 45.100 0.414 0.000 0.851 184 G HN 0.148 nan 8.290 nan 0.000 0.573 185 L N 0.814 122.227 121.223 0.317 0.000 2.341 185 L HA 0.486 4.826 4.340 0.000 0.000 0.267 185 L C 0.006 176.969 176.870 0.155 0.000 1.009 185 L CA -0.918 53.991 54.840 0.115 0.000 0.819 185 L CB 2.290 44.334 42.059 -0.024 0.000 1.323 185 L HN 0.337 nan 8.230 nan 0.000 0.425 186 I N 1.930 122.523 120.570 0.038 0.000 2.365 186 I HA 0.182 4.352 4.170 0.000 0.000 0.291 186 I C -0.170 175.919 176.117 -0.046 0.000 1.004 186 I CA -0.732 60.582 61.300 0.023 0.000 1.311 186 I CB 1.696 39.644 38.000 -0.087 0.000 1.401 186 I HN 0.203 nan 8.210 nan 0.000 0.491 187 V N 8.451 128.305 119.914 -0.099 0.000 2.479 187 V HA 0.105 4.225 4.120 0.000 0.000 0.281 187 V C -2.007 174.034 176.094 -0.088 0.000 1.031 187 V CA -1.408 60.783 62.300 -0.182 0.000 1.038 187 V CB 0.110 31.647 31.823 -0.477 0.000 0.981 187 V HN 0.606 nan 8.190 nan 0.000 0.478 188 P HA 0.095 nan 4.420 nan 0.000 0.262 188 P C -2.316 175.004 177.300 0.033 0.000 1.182 188 P CA -0.575 62.518 63.100 -0.013 0.000 0.761 188 P CB -0.185 31.514 31.700 -0.002 0.000 0.795 189 P HA 0.190 nan 4.420 nan 0.000 0.272 189 P C -2.512 174.911 177.300 0.205 0.000 1.223 189 P CA -1.415 61.781 63.100 0.161 0.000 0.784 189 P CB -0.628 31.177 31.700 0.174 0.000 0.923 190 P HA 0.056 nan 4.420 nan 0.000 0.267 190 P C 0.760 178.211 177.300 0.252 0.000 1.200 190 P CA 0.317 63.574 63.100 0.261 0.000 0.772 190 P CB 0.072 31.968 31.700 0.326 0.000 0.855 191 T N -3.285 111.353 114.554 0.141 0.000 3.040 191 T HA 0.196 4.546 4.350 0.000 0.000 0.266 191 T C 0.452 175.182 174.700 0.050 0.000 1.005 191 T CA -0.074 62.093 62.100 0.112 0.000 0.906 191 T CB -0.464 68.450 68.868 0.078 0.000 1.082 191 T HN 0.523 nan 8.240 nan 0.000 0.531 192 T N -1.706 112.856 114.554 0.012 0.000 2.916 192 T HA 0.495 4.845 4.350 0.000 0.000 0.292 192 T C 0.639 175.266 174.700 -0.122 0.000 1.055 192 T CA -0.791 61.285 62.100 -0.040 0.000 1.009 192 T CB 2.343 71.198 68.868 -0.022 0.000 1.118 192 T HN -0.092 nan 8.240 nan 0.000 0.497 193 E N 0.513 120.624 120.200 -0.148 0.000 2.118 193 E HA -0.170 4.180 4.350 0.000 0.000 0.195 193 E C 1.120 177.623 176.600 -0.161 0.000 0.992 193 E CA 1.510 57.783 56.400 -0.211 0.000 0.804 193 E CB -0.010 29.600 29.700 -0.151 0.000 0.741 193 E HN 0.637 nan 8.360 nan 0.000 0.458 194 D N 0.372 120.718 120.400 -0.091 0.000 2.103 194 D HA -0.146 4.494 4.640 0.000 0.000 0.199 194 D C 1.935 178.213 176.300 -0.037 0.000 0.978 194 D CA 0.791 54.757 54.000 -0.056 0.000 0.829 194 D CB -0.270 40.511 40.800 -0.031 0.000 0.981 194 D HN 0.185 nan 8.370 nan 0.000 0.464 195 Q N 0.356 120.142 119.800 -0.023 0.000 2.124 195 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 195 Q C 1.960 177.977 176.000 0.030 0.000 0.977 195 Q CA 1.559 57.374 55.803 0.019 0.000 0.850 195 Q CB -0.003 28.760 28.738 0.042 0.000 0.901 195 Q HN 0.187 nan 8.270 nan 0.000 0.429 196 A N 1.059 123.849 122.820 -0.050 0.000 1.877 196 A HA -0.182 4.138 4.320 0.000 0.000 0.216 196 A C 2.099 179.667 177.584 -0.026 0.000 1.186 196 A CA 1.335 53.333 52.037 -0.065 0.000 0.620 196 A CB -0.538 18.129 19.000 -0.555 0.000 0.822 196 A HN 0.335 nan 8.150 nan 0.000 0.443 197 R N -0.677 119.772 120.500 -0.085 0.000 2.094 197 R HA -0.186 4.154 4.340 0.000 0.000 0.239 197 R C 2.513 178.822 176.300 0.016 0.000 1.137 197 R CA 1.494 57.574 56.100 -0.034 0.000 0.943 197 R CB -0.558 29.713 30.300 -0.048 0.000 0.850 197 R HN 0.531 nan 8.270 nan 0.000 0.433 198 A N 0.950 123.782 122.820 0.019 0.000 1.902 198 A HA -0.211 4.109 4.320 0.000 0.000 0.217 198 A C 2.151 179.772 177.584 0.062 0.000 1.181 198 A CA 1.547 53.603 52.037 0.033 0.000 0.623 198 A CB -0.493 18.525 19.000 0.030 0.000 0.818 198 A HN 0.278 nan 8.150 nan 0.000 0.443 199 R N -1.258 119.305 120.500 0.104 0.000 2.083 199 R HA -0.155 4.185 4.340 0.000 0.000 0.237 199 R C 2.079 178.466 176.300 0.145 0.000 1.137 199 R CA 1.968 58.165 56.100 0.163 0.000 0.951 199 R CB -0.293 30.148 30.300 0.235 0.000 0.851 199 R HN 0.391 nan 8.270 nan 0.000 0.434 200 M N 0.686 120.367 119.600 0.135 0.000 2.080 200 M HA -0.157 4.323 4.480 0.000 0.000 0.260 200 M C 1.910 178.245 176.300 0.057 0.000 1.068 200 M CA 1.738 57.103 55.300 0.107 0.000 1.109 200 M CB -0.990 31.678 32.600 0.113 0.000 1.342 200 M HN 0.223 nan 8.290 nan 0.000 0.405 201 E N 0.351 120.576 120.200 0.042 0.000 2.051 201 E HA -0.160 4.190 4.350 0.000 0.000 0.192 201 E C 2.040 178.641 176.600 0.001 0.000 0.991 201 E CA 1.822 58.232 56.400 0.018 0.000 0.799 201 E CB -0.180 29.527 29.700 0.012 0.000 0.748 201 E HN 0.611 nan 8.360 nan 0.000 0.449 202 S N 0.006 115.705 115.700 -0.002 0.000 2.402 202 S HA -0.140 4.331 4.470 0.000 0.000 0.233 202 S C 1.872 176.433 174.600 -0.065 0.000 1.030 202 S CA 1.031 59.208 58.200 -0.039 0.000 1.003 202 S CB -0.710 62.456 63.200 -0.056 0.000 0.813 202 S HN 0.448 nan 8.310 nan 0.000 0.477 203 G N 1.069 109.841 108.800 -0.048 0.000 2.203 203 G HA2 -0.384 3.576 3.960 0.000 0.000 0.263 203 G HA3 -0.384 3.576 3.960 0.000 0.000 0.263 203 G C 0.504 175.321 174.900 -0.137 0.000 1.012 203 G CA 0.715 45.776 45.100 -0.064 0.000 0.749 203 G HN 0.665 nan 8.290 nan 0.000 0.512 204 Q N -1.555 118.101 119.800 -0.241 0.000 2.230 204 Q HA 0.086 4.426 4.340 0.000 0.000 0.202 204 Q C 0.318 175.967 176.000 -0.586 0.000 0.963 204 Q CA 0.866 56.367 55.803 -0.503 0.000 0.866 204 Q CB 0.082 28.328 28.738 -0.821 0.000 0.931 204 Q HN 0.726 nan 8.270 nan 0.000 0.452 205 Y N -0.840 119.409 120.300 -0.085 0.000 2.576 205 Y HA 0.422 4.972 4.550 -0.000 0.000 0.346 205 Y C -0.366 175.392 175.900 -0.237 0.000 1.018 205 Y CA -1.441 56.567 58.100 -0.153 0.000 1.050 205 Y CB 1.193 39.596 38.460 -0.094 0.000 1.280 205 Y HN -0.207 nan 8.280 nan 0.000 0.474 206 R N 0.750 121.088 120.500 -0.270 0.000 2.640 206 R HA 0.300 4.640 4.340 0.000 0.000 0.270 206 R C -1.024 175.101 176.300 -0.292 0.000 1.024 206 R CA 0.270 56.084 56.100 -0.477 0.000 1.085 206 R CB 0.300 29.900 30.300 -1.167 0.000 0.963 206 R HN 0.643 nan 8.270 nan 0.000 0.426 207 C N 4.681 123.907 119.300 -0.123 0.000 2.642 207 C HA 0.349 4.809 4.460 0.000 0.000 0.344 207 C C 0.717 175.652 174.990 -0.092 0.000 1.110 207 C CA -0.665 58.331 59.018 -0.038 0.000 1.298 207 C CB 0.341 28.076 27.740 -0.009 0.000 1.827 207 C HN 0.985 nan 8.230 nan 0.000 0.467 208 L N 2.488 123.580 121.223 -0.218 0.000 2.357 208 L HA 0.387 4.727 4.340 0.000 0.000 0.211 208 L C 0.588 177.237 176.870 -0.367 0.000 1.075 208 L CA 0.800 55.429 54.840 -0.353 0.000 0.830 208 L CB 0.031 41.682 42.059 -0.680 0.000 0.996 208 L HN 0.696 nan 8.230 nan 0.000 0.467 209 D N -2.269 117.845 120.400 -0.477 0.000 2.692 209 D HA 0.060 4.700 4.640 0.000 0.000 0.303 209 D C 0.049 176.117 176.300 -0.387 0.000 1.278 209 D CA -0.574 53.108 54.000 -0.529 0.000 0.852 209 D CB 0.719 40.916 40.800 -1.004 0.000 1.375 209 D HN 0.035 nan 8.370 nan 0.000 0.453 210 W N 0.959 122.211 121.300 -0.079 0.000 2.425 210 W HA -0.012 4.648 4.660 -0.000 0.000 0.277 210 W C 1.146 177.739 176.519 0.124 0.000 1.231 210 W CA 0.374 57.756 57.345 0.061 0.000 1.248 210 W CB -0.771 28.771 29.460 0.136 0.000 1.117 210 W HN 0.487 nan 8.180 nan 0.000 0.568 211 W N -1.431 119.546 121.300 -0.538 0.000 3.290 211 W HA 0.322 4.983 4.660 0.001 0.000 0.287 211 W C -0.315 176.131 176.519 -0.122 0.000 1.288 211 W CA -0.715 56.363 57.345 -0.445 0.000 1.725 211 W CB -1.529 27.352 29.460 -0.965 0.000 1.103 211 W HN -0.139 nan 8.180 nan 0.000 0.670 212 F N 2.343 121.942 119.950 -0.585 0.000 2.660 212 F HA 0.422 4.949 4.527 -0.000 0.000 0.352 212 F C -0.685 175.011 175.800 -0.173 0.000 1.257 212 F CA -0.484 57.248 58.000 -0.447 0.000 1.200 212 F CB 0.098 38.540 39.000 -0.930 0.000 1.473 212 F HN -0.334 nan 8.300 nan 0.000 0.561 213 C N 3.712 123.171 119.300 0.264 0.000 2.397 213 C HA 0.638 5.098 4.460 0.000 0.000 0.343 213 C C -0.643 174.512 174.990 0.277 0.000 1.188 213 C CA -0.464 58.672 59.018 0.198 0.000 1.992 213 C CB 1.011 28.753 27.740 0.004 0.000 2.358 213 C HN 0.869 nan 8.230 nan 0.000 0.518 214 W N 1.519 122.820 121.300 0.002 0.000 3.005 214 W HA 0.660 5.320 4.660 -0.000 0.000 0.343 214 W C -1.743 174.823 176.519 0.078 0.000 1.243 214 W CA -0.758 56.595 57.345 0.013 0.000 1.186 214 W CB 0.715 30.248 29.460 0.122 0.000 1.453 214 W HN 0.726 nan 8.180 nan 0.000 0.575 215 D N -0.647 119.900 120.400 0.244 0.000 2.946 215 D HA 0.434 5.074 4.640 0.000 0.000 0.337 215 D C -0.812 175.651 176.300 0.271 0.000 1.332 215 D CA -0.358 53.697 54.000 0.092 0.000 0.935 215 D CB 1.138 42.023 40.800 0.141 0.000 1.440 215 D HN 0.324 nan 8.370 nan 0.000 0.540 216 T N -2.355 112.307 114.554 0.179 0.000 3.504 216 T HA 0.442 4.792 4.350 0.000 0.000 0.286 216 T C -1.984 172.805 174.700 0.149 0.000 1.530 216 T CA -0.855 61.375 62.100 0.216 0.000 1.652 216 T CB 0.842 69.836 68.868 0.210 0.000 0.895 216 T HN 0.293 nan 8.240 nan 0.000 0.674 217 P HA 0.308 nan 4.420 nan 0.000 0.240 217 P C 0.595 177.952 177.300 0.096 0.000 1.190 217 P CA -0.095 63.064 63.100 0.098 0.000 0.781 217 P CB 0.040 31.791 31.700 0.084 0.000 0.931 218 A N 1.249 124.150 122.820 0.134 0.000 2.440 218 A HA 0.397 4.717 4.320 0.000 0.000 0.251 218 A C 0.819 178.473 177.584 0.116 0.000 1.089 218 A CA -0.138 51.986 52.037 0.145 0.000 0.779 218 A CB -0.073 19.095 19.000 0.281 0.000 1.022 218 A HN 0.321 nan 8.150 nan 0.000 0.492 219 S N 2.010 117.760 115.700 0.084 0.000 2.579 219 S HA 0.134 4.604 4.470 0.000 0.000 0.275 219 S C 1.184 175.814 174.600 0.049 0.000 1.345 219 S CA 0.250 58.483 58.200 0.055 0.000 1.031 219 S CB 0.634 63.855 63.200 0.035 0.000 0.892 219 S HN 0.824 nan 8.310 nan 0.000 0.529 220 R N 0.954 121.469 120.500 0.025 0.000 2.103 220 R HA -0.154 4.186 4.340 0.000 0.000 0.242 220 R C 1.178 177.467 176.300 -0.018 0.000 1.142 220 R CA 2.255 58.356 56.100 0.002 0.000 0.960 220 R CB -0.556 29.741 30.300 -0.006 0.000 0.858 220 R HN 0.795 nan 8.270 nan 0.000 0.439 221 D N 0.330 120.721 120.400 -0.015 0.000 2.097 221 D HA -0.150 4.490 4.640 0.000 0.000 0.195 221 D C 1.447 177.724 176.300 -0.039 0.000 0.989 221 D CA 1.301 55.281 54.000 -0.032 0.000 0.827 221 D CB -0.340 40.447 40.800 -0.023 0.000 0.966 221 D HN 0.260 nan 8.370 nan 0.000 0.456 222 D N -0.021 120.382 120.400 0.004 0.000 2.097 222 D HA -0.102 4.538 4.640 0.000 0.000 0.195 222 D C 2.304 178.631 176.300 0.045 0.000 0.989 222 D CA 0.559 54.584 54.000 0.041 0.000 0.827 222 D CB -0.255 40.603 40.800 0.096 0.000 0.966 222 D HN 0.067 nan 8.370 nan 0.000 0.456 223 V N 1.268 121.204 119.914 0.036 0.000 2.332 223 V HA -0.232 3.888 4.120 0.000 0.000 0.248 223 V C 2.331 178.291 176.094 -0.223 0.000 1.055 223 V CA 1.680 63.910 62.300 -0.118 0.000 1.038 223 V CB -0.458 31.306 31.823 -0.098 0.000 0.651 223 V HN 0.180 nan 8.190 nan 0.000 0.450 224 E N -0.319 119.784 120.200 -0.160 0.000 2.072 224 E HA -0.258 4.092 4.350 0.000 0.000 0.191 224 E C 2.294 178.741 176.600 -0.255 0.000 0.985 224 E CA 1.344 57.634 56.400 -0.183 0.000 0.801 224 E CB -0.100 29.524 29.700 -0.127 0.000 0.750 224 E HN 0.708 nan 8.360 nan 0.000 0.452 225 E N 0.538 120.579 120.200 -0.266 0.000 2.051 225 E HA -0.224 4.126 4.350 0.000 0.000 0.192 225 E C 2.009 178.129 176.600 -0.801 0.000 0.991 225 E CA 1.110 57.250 56.400 -0.433 0.000 0.799 225 E CB -0.072 29.446 29.700 -0.303 0.000 0.748 225 E HN 0.223 nan 8.360 nan 0.000 0.449 226 A N 1.259 123.757 122.820 -0.536 0.000 1.902 226 A HA -0.181 4.139 4.320 0.000 0.000 0.217 226 A C 2.222 179.551 177.584 -0.426 0.000 1.181 226 A CA 1.577 53.330 52.037 -0.474 0.000 0.623 226 A CB -0.554 18.375 19.000 -0.119 0.000 0.818 226 A HN 0.231 nan 8.150 nan 0.000 0.443 227 R N -0.527 119.739 120.500 -0.389 0.000 2.115 227 R HA -0.105 4.235 4.340 0.000 0.000 0.230 227 R C 2.379 178.539 176.300 -0.232 0.000 1.111 227 R CA 1.386 57.314 56.100 -0.287 0.000 0.976 227 R CB -0.241 29.900 30.300 -0.265 0.000 0.870 227 R HN 0.573 nan 8.270 nan 0.000 0.445 228 R N -0.458 119.861 120.500 -0.301 0.000 2.096 228 R HA -0.178 4.162 4.340 0.000 0.000 0.235 228 R C 1.628 177.850 176.300 -0.129 0.000 1.127 228 R CA 1.760 57.724 56.100 -0.228 0.000 0.968 228 R CB -0.332 29.806 30.300 -0.270 0.000 0.861 228 R HN 0.391 nan 8.270 nan 0.000 0.440 229 Y N 0.413 120.647 120.300 -0.111 0.000 2.145 229 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 229 Y C 2.298 178.138 175.900 -0.101 0.000 1.145 229 Y CA 0.755 58.784 58.100 -0.118 0.000 1.148 229 Y CB -0.142 38.241 38.460 -0.129 0.000 0.981 229 Y HN 0.040 nan 8.280 nan 0.000 0.507 230 L N -0.279 120.979 121.223 0.058 0.000 2.056 230 L HA -0.199 4.141 4.340 0.000 0.000 0.207 230 L C 2.628 179.484 176.870 -0.023 0.000 1.078 230 L CA 1.211 56.053 54.840 0.002 0.000 0.749 230 L CB -0.468 41.572 42.059 -0.032 0.000 0.901 230 L HN 0.125 nan 8.230 nan 0.000 0.433 231 R N 0.436 120.909 120.500 -0.045 0.000 2.091 231 R HA -0.224 4.116 4.340 0.000 0.000 0.238 231 R C 2.480 178.763 176.300 -0.028 0.000 1.136 231 R CA 1.690 57.763 56.100 -0.045 0.000 0.959 231 R CB -0.230 30.033 30.300 -0.062 0.000 0.856 231 R HN 0.169 nan 8.270 nan 0.000 0.437 232 R N -0.221 120.269 120.500 -0.017 0.000 2.083 232 R HA -0.133 4.207 4.340 0.000 0.000 0.237 232 R C 2.086 178.377 176.300 -0.015 0.000 1.137 232 R CA 1.665 57.759 56.100 -0.011 0.000 0.951 232 R CB -0.419 29.883 30.300 0.004 0.000 0.851 232 R HN 0.329 nan 8.270 nan 0.000 0.434 233 A N 0.594 123.404 122.820 -0.015 0.000 1.908 233 A HA -0.144 4.176 4.320 0.000 0.000 0.218 233 A C 2.292 179.864 177.584 -0.019 0.000 1.181 233 A CA 1.894 53.916 52.037 -0.025 0.000 0.627 233 A CB -0.759 18.227 19.000 -0.024 0.000 0.818 233 A HN 0.568 nan 8.150 nan 0.000 0.445 234 A N -0.845 121.965 122.820 -0.017 0.000 2.123 234 A HA 0.121 4.441 4.320 0.000 0.000 0.214 234 A C 1.084 178.661 177.584 -0.013 0.000 1.152 234 A CA 0.647 52.675 52.037 -0.015 0.000 0.728 234 A CB -0.213 18.776 19.000 -0.019 0.000 0.814 234 A HN 0.632 nan 8.150 nan 0.000 0.464 235 E N 1.053 121.245 120.200 -0.013 0.000 2.259 235 E HA 0.191 4.542 4.350 0.000 0.000 0.281 235 E C -0.501 176.097 176.600 -0.004 0.000 1.027 235 E CA -0.713 55.681 56.400 -0.010 0.000 0.838 235 E CB 0.536 30.229 29.700 -0.012 0.000 1.066 235 E HN -0.033 nan 8.360 nan 0.000 0.401 236 K N 5.657 126.058 120.400 0.001 0.000 2.339 236 K HA 0.218 4.538 4.320 0.000 0.000 0.286 236 K C -2.205 174.401 176.600 0.011 0.000 1.050 236 K CA -1.871 54.421 56.287 0.008 0.000 0.956 236 K CB 0.680 33.187 32.500 0.011 0.000 0.990 236 K HN 0.482 nan 8.250 nan 0.000 0.475 237 P HA -0.010 nan 4.420 nan 0.000 0.265 237 P C 0.015 177.328 177.300 0.022 0.000 1.193 237 P CA 0.044 63.156 63.100 0.019 0.000 0.765 237 P CB 0.711 32.428 31.700 0.028 0.000 0.823 238 A N 4.134 126.963 122.820 0.014 0.000 1.929 238 A HA -0.095 4.225 4.320 0.000 0.000 0.216 238 A C 0.909 178.502 177.584 0.015 0.000 1.176 238 A CA 1.274 53.318 52.037 0.012 0.000 0.628 238 A CB -0.501 18.502 19.000 0.005 0.000 0.816 238 A HN 0.701 nan 8.150 nan 0.000 0.444 239 K N -0.451 119.957 120.400 0.013 0.000 2.397 239 K HA 0.703 5.023 4.320 0.000 0.000 0.253 239 K C -1.158 175.457 176.600 0.024 0.000 0.932 239 K CA -0.653 55.639 56.287 0.008 0.000 0.795 239 K CB 1.701 34.192 32.500 -0.015 0.000 1.159 239 K HN 0.098 nan 8.250 nan 0.000 0.424 240 L N 4.137 125.385 121.223 0.042 0.000 2.375 240 L HA 0.245 4.586 4.340 0.000 0.000 0.271 240 L C 1.091 177.985 176.870 0.040 0.000 1.107 240 L CA -0.768 54.137 54.840 0.107 0.000 0.806 240 L CB 0.906 43.132 42.059 0.279 0.000 1.146 240 L HN 0.711 nan 8.230 nan 0.000 0.447 241 L N 1.704 122.981 121.223 0.091 0.000 2.217 241 L HA -0.198 4.142 4.340 0.000 0.000 0.211 241 L C 2.174 179.066 176.870 0.037 0.000 1.107 241 L CA 0.933 55.801 54.840 0.045 0.000 0.783 241 L CB -0.344 41.757 42.059 0.069 0.000 0.919 241 L HN 0.725 nan 8.230 nan 0.000 0.442 242 Y N 0.029 120.355 120.300 0.044 0.000 2.403 242 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 242 Y C 2.018 177.939 175.900 0.036 0.000 1.143 242 Y CA 0.898 59.030 58.100 0.053 0.000 1.257 242 Y CB -0.706 37.794 38.460 0.066 0.000 0.984 242 Y HN 0.190 nan 8.280 nan 0.000 0.550 243 E N 0.518 120.131 120.200 -0.978 0.000 2.110 243 E HA -0.120 4.230 4.350 0.000 0.000 0.193 243 E C 0.531 176.925 176.600 -0.344 0.000 0.988 243 E CA 1.110 57.016 56.400 -0.825 0.000 0.804 243 E CB 0.006 29.356 29.700 -0.583 0.000 0.745 243 E HN 0.599 nan 8.360 nan 0.000 0.458 244 E N 0.000 120.070 120.200 -0.216 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.324 56.400 -0.126 0.000 0.976 244 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440