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_C 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 YEEA 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 -0.116 0.000 1.155 2 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 2 P CB 0.000 31.657 31.700 -0.072 0.000 0.726 3 G N -0.428 108.288 108.800 -0.140 0.000 2.704 3 G HA2 0.547 4.503 3.960 -0.005 0.000 0.293 3 G HA3 0.547 4.503 3.960 -0.005 0.000 0.293 3 G C -1.529 173.302 174.900 -0.114 0.000 1.421 3 G CA -0.485 44.524 45.100 -0.152 0.000 0.870 3 G HN 0.083 nan 8.290 nan 0.000 0.492 4 S N -0.208 115.448 115.700 -0.075 0.000 2.489 4 S HA 0.777 5.244 4.470 -0.005 0.000 0.291 4 S C -0.032 174.566 174.600 -0.003 0.000 1.151 4 S CA -0.752 57.426 58.200 -0.037 0.000 1.082 4 S CB 0.423 63.608 63.200 -0.026 0.000 1.019 4 S HN 1.039 nan 8.310 nan 0.000 0.492 5 I N 1.681 122.270 120.570 0.032 0.000 2.785 5 I HA 0.722 4.888 4.170 -0.005 0.000 0.302 5 I C -2.612 173.574 176.117 0.116 0.000 1.069 5 I CA -2.728 58.648 61.300 0.125 0.000 1.045 5 I CB 1.953 40.066 38.000 0.187 0.000 1.236 5 I HN 0.409 nan 8.210 nan 0.000 0.429 6 P HA 0.421 nan 4.420 nan 0.000 0.277 6 P C -1.080 176.313 177.300 0.156 0.000 1.276 6 P CA -0.308 62.849 63.100 0.095 0.000 0.788 6 P CB 0.883 32.595 31.700 0.021 0.000 1.114 7 L N -0.838 120.452 121.223 0.111 0.000 2.350 7 L HA 0.480 4.817 4.340 -0.005 0.000 0.260 7 L C 0.473 177.399 176.870 0.094 0.000 1.015 7 L CA -1.316 53.584 54.840 0.101 0.000 0.821 7 L CB 1.505 43.600 42.059 0.061 0.000 1.370 7 L HN 0.224 nan 8.230 nan 0.000 0.416 8 I N 1.601 122.217 120.570 0.077 0.000 2.775 8 I HA 0.059 4.226 4.170 -0.005 0.000 0.290 8 I C 1.333 177.472 176.117 0.037 0.000 1.203 8 I CA 1.478 62.811 61.300 0.055 0.000 1.433 8 I CB 0.439 38.461 38.000 0.037 0.000 1.354 8 I HN 0.974 nan 8.210 nan 0.000 0.579 9 G N 4.145 112.959 108.800 0.024 0.000 2.253 9 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.251 9 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.251 9 G C 0.174 175.084 174.900 0.016 0.000 0.998 9 G CA -0.310 44.798 45.100 0.012 0.000 0.621 9 G HN 0.637 nan 8.290 nan 0.000 0.524 10 E N 0.601 120.819 120.200 0.031 0.000 2.343 10 E HA 0.417 4.764 4.350 -0.005 0.000 0.269 10 E C 0.658 177.282 176.600 0.041 0.000 1.047 10 E CA -0.785 55.633 56.400 0.030 0.000 0.874 10 E CB 0.956 30.673 29.700 0.029 0.000 1.033 10 E HN 0.367 nan 8.360 nan 0.000 0.409 11 R N 2.444 122.967 120.500 0.038 0.000 2.537 11 R HA 0.007 4.344 4.340 -0.005 0.000 0.280 11 R C -0.516 175.845 176.300 0.102 0.000 1.058 11 R CA -0.262 55.879 56.100 0.070 0.000 1.057 11 R CB 0.241 30.576 30.300 0.060 0.000 0.973 11 R HN 0.449 nan 8.270 nan 0.000 0.438 12 F N 7.317 127.271 119.950 0.006 0.000 2.623 12 F HA 0.093 4.616 4.527 -0.006 0.000 0.383 12 F C -1.615 174.195 175.800 0.015 0.000 1.077 12 F CA -1.427 56.579 58.000 0.010 0.000 1.268 12 F CB 0.404 39.438 39.000 0.056 0.000 1.053 12 F HN 0.535 nan 8.300 nan 0.000 0.571 13 P HA -0.125 nan 4.420 nan 0.000 0.258 13 P C -0.796 176.466 177.300 -0.063 0.000 1.172 13 P CA 0.396 63.321 63.100 -0.291 0.000 0.762 13 P CB 0.258 31.693 31.700 -0.443 0.000 0.764 14 E N 3.989 124.203 120.200 0.024 0.000 2.376 14 E HA 0.265 4.612 4.350 -0.005 0.000 0.266 14 E C 0.002 176.636 176.600 0.056 0.000 1.009 14 E CA 0.061 56.510 56.400 0.083 0.000 0.902 14 E CB 0.091 29.826 29.700 0.057 0.000 0.972 14 E HN 0.402 nan 8.360 nan 0.000 0.439 15 M N 1.431 121.085 119.600 0.089 0.000 2.523 15 M HA 0.395 4.872 4.480 -0.005 0.000 0.287 15 M C -1.380 174.950 176.300 0.049 0.000 1.160 15 M CA -0.824 54.510 55.300 0.056 0.000 0.902 15 M CB 1.727 34.356 32.600 0.049 0.000 1.752 15 M HN 0.169 nan 8.290 nan 0.000 0.504 16 E N 2.171 122.383 120.200 0.021 0.000 2.227 16 E HA 0.614 4.961 4.350 -0.005 0.000 0.282 16 E C -0.873 175.726 176.600 -0.002 0.000 1.015 16 E CA -0.701 55.700 56.400 0.001 0.000 0.823 16 E CB 2.385 32.081 29.700 -0.006 0.000 1.081 16 E HN 0.585 nan 8.360 nan 0.000 0.396 17 V N 0.150 120.054 119.914 -0.017 0.000 2.876 17 V HA 0.523 4.640 4.120 -0.005 0.000 0.312 17 V C -0.228 175.846 176.094 -0.034 0.000 1.085 17 V CA -0.857 61.434 62.300 -0.015 0.000 0.945 17 V CB 2.001 33.824 31.823 0.000 0.000 1.017 17 V HN 0.493 nan 8.190 nan 0.000 0.428 18 T N 3.522 118.059 114.554 -0.027 0.000 2.733 18 T HA 0.604 4.950 4.350 -0.005 0.000 0.294 18 T C 0.326 175.012 174.700 -0.022 0.000 0.956 18 T CA 0.306 62.385 62.100 -0.036 0.000 0.987 18 T CB 0.677 69.518 68.868 -0.045 0.000 0.920 18 T HN 1.252 nan 8.240 nan 0.000 0.470 19 T N -0.610 113.930 114.554 -0.023 0.000 2.949 19 T HA 0.365 4.712 4.350 -0.005 0.000 0.287 19 T C 0.850 175.567 174.700 0.027 0.000 1.034 19 T CA -0.896 61.207 62.100 0.005 0.000 1.018 19 T CB 1.288 70.133 68.868 -0.038 0.000 1.135 19 T HN 0.422 nan 8.240 nan 0.000 0.532 20 D N -1.221 119.222 120.400 0.071 0.000 2.378 20 D HA -0.072 4.565 4.640 -0.005 0.000 0.227 20 D C 1.044 177.474 176.300 0.215 0.000 1.012 20 D CA 0.794 54.852 54.000 0.097 0.000 0.905 20 D CB -0.693 40.187 40.800 0.133 0.000 0.895 20 D HN 0.845 nan 8.370 nan 0.000 0.532 21 H N -0.770 118.292 119.070 -0.013 0.000 2.586 21 H HA 0.408 4.960 4.556 -0.006 0.000 0.273 21 H C 0.942 176.245 175.328 -0.043 0.000 0.997 21 H CA -0.182 55.852 56.048 -0.023 0.000 1.177 21 H CB 0.797 30.549 29.762 -0.015 0.000 1.471 21 H HN 0.299 nan 8.280 nan 0.000 0.538 22 G N 0.577 109.416 108.800 0.064 0.000 2.384 22 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.668 22 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.668 22 G C -1.036 173.841 174.900 -0.039 0.000 1.280 22 G CA -0.670 44.429 45.100 -0.002 0.000 0.992 22 G HN 0.062 nan 8.290 nan 0.000 0.512 23 V N 1.109 120.992 119.914 -0.053 0.000 2.530 23 V HA 0.594 4.711 4.120 -0.005 0.000 0.282 23 V C 1.061 177.084 176.094 -0.119 0.000 1.048 23 V CA 0.515 62.773 62.300 -0.069 0.000 0.997 23 V CB 0.601 32.397 31.823 -0.045 0.000 0.987 23 V HN 1.070 nan 8.190 nan 0.000 0.477 24 I N 1.279 121.757 120.570 -0.153 0.000 2.865 24 I HA 0.671 4.838 4.170 -0.005 0.000 0.302 24 I C -0.694 175.342 176.117 -0.135 0.000 1.140 24 I CA -1.180 59.977 61.300 -0.239 0.000 1.021 24 I CB 2.235 39.901 38.000 -0.556 0.000 1.233 24 I HN 0.433 nan 8.210 nan 0.000 0.427 25 K N 4.783 125.129 120.400 -0.090 0.000 2.211 25 K HA 0.634 4.951 4.320 -0.005 0.000 0.275 25 K C -1.358 175.235 176.600 -0.011 0.000 1.024 25 K CA -0.550 55.723 56.287 -0.023 0.000 0.887 25 K CB 1.194 33.698 32.500 0.006 0.000 1.084 25 K HN 0.637 nan 8.250 nan 0.000 0.463 26 L N 6.434 127.678 121.223 0.035 0.000 2.331 26 L HA 0.422 4.758 4.340 -0.005 0.000 0.275 26 L C -1.523 175.477 176.870 0.217 0.000 1.022 26 L CA -2.054 52.825 54.840 0.066 0.000 0.812 26 L CB 1.848 43.961 42.059 0.090 0.000 1.257 26 L HN 0.626 nan 8.230 nan 0.000 0.435 27 P HA 0.017 nan 4.420 nan 0.000 0.249 27 P C 0.238 177.637 177.300 0.165 0.000 1.229 27 P CA 0.242 63.479 63.100 0.229 0.000 0.788 27 P CB 0.351 32.274 31.700 0.371 0.000 1.072 28 D N -0.049 120.413 120.400 0.105 0.000 2.149 28 D HA -0.236 4.401 4.640 -0.005 0.000 0.194 28 D C 1.855 178.150 176.300 -0.008 0.000 1.001 28 D CA 1.420 55.453 54.000 0.054 0.000 0.849 28 D CB -1.229 39.595 40.800 0.040 0.000 0.939 28 D HN 0.349 nan 8.370 nan 0.000 0.449 29 H N -1.299 117.663 119.070 -0.181 0.000 2.422 29 H HA -0.145 4.408 4.556 -0.005 0.000 0.298 29 H C 1.287 176.334 175.328 -0.469 0.000 1.098 29 H CA 1.577 57.405 56.048 -0.367 0.000 1.315 29 H CB -0.089 29.336 29.762 -0.561 0.000 1.382 29 H HN 0.315 nan 8.280 nan 0.000 0.523 30 Y N -1.939 118.297 120.300 -0.108 0.000 2.441 30 Y HA 0.026 4.573 4.550 -0.006 0.000 0.288 30 Y C 2.585 178.485 175.900 -0.001 0.000 1.118 30 Y CA 0.554 58.615 58.100 -0.064 0.000 1.215 30 Y CB 0.005 38.497 38.460 0.053 0.000 1.118 30 Y HN 0.010 nan 8.280 nan 0.000 0.547 31 V N -0.449 119.558 119.914 0.155 0.000 2.287 31 V HA -0.324 3.793 4.120 -0.005 0.000 0.248 31 V C 2.143 178.259 176.094 0.037 0.000 1.053 31 V CA 2.355 64.711 62.300 0.093 0.000 1.027 31 V CB -0.863 31.007 31.823 0.079 0.000 0.646 31 V HN 0.359 nan 8.190 nan 0.000 0.447 32 S N -0.518 115.174 115.700 -0.013 0.000 2.440 32 S HA -0.251 4.216 4.470 -0.005 0.000 0.238 32 S C 1.707 176.280 174.600 -0.045 0.000 1.010 32 S CA 1.382 59.556 58.200 -0.042 0.000 0.972 32 S CB -0.302 62.847 63.200 -0.085 0.000 0.774 32 S HN 0.752 nan 8.310 nan 0.000 0.501 33 Q N -0.261 119.511 119.800 -0.046 0.000 2.282 33 Q HA 0.315 4.651 4.340 -0.005 0.000 0.206 33 Q C 1.185 177.216 176.000 0.052 0.000 0.878 33 Q CA 0.242 56.035 55.803 -0.016 0.000 0.944 33 Q CB 0.465 29.178 28.738 -0.041 0.000 1.100 33 Q HN 0.521 nan 8.270 nan 0.000 0.509 34 G N 1.893 110.737 108.800 0.073 0.000 2.179 34 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.257 34 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.257 34 G C -0.086 174.925 174.900 0.184 0.000 1.010 34 G CA 0.242 45.409 45.100 0.111 0.000 0.736 34 G HN 0.086 nan 8.290 nan 0.000 0.513 35 K N -0.922 119.609 120.400 0.220 0.000 2.123 35 K HA 0.428 4.745 4.320 -0.005 0.000 0.259 35 K C 0.054 176.877 176.600 0.372 0.000 0.960 35 K CA -0.777 55.695 56.287 0.308 0.000 0.872 35 K CB 1.062 33.754 32.500 0.319 0.000 1.079 35 K HN 0.137 nan 8.250 nan 0.000 0.440 36 W N 2.633 123.982 121.300 0.083 0.000 2.129 36 W HA 0.245 4.902 4.660 -0.005 0.000 0.349 36 W C 0.410 176.936 176.519 0.010 0.000 1.279 36 W CA -0.063 57.288 57.345 0.010 0.000 1.306 36 W CB 0.116 29.559 29.460 -0.029 0.000 1.140 36 W HN 0.447 nan 8.180 nan 0.000 0.613 37 F N -1.183 118.720 119.950 -0.078 0.000 2.626 37 F HA 0.766 5.290 4.527 -0.005 0.000 0.311 37 F C -1.412 174.269 175.800 -0.199 0.000 1.088 37 F CA -1.742 56.069 58.000 -0.314 0.000 0.949 37 F CB 0.719 39.170 39.000 -0.914 0.000 1.322 37 F HN -0.077 nan 8.300 nan 0.000 0.461 38 V N 3.554 123.415 119.914 -0.087 0.000 2.334 38 V HA 0.364 4.481 4.120 -0.005 0.000 0.281 38 V C -0.504 175.595 176.094 0.007 0.000 1.016 38 V CA -0.599 61.642 62.300 -0.098 0.000 0.832 38 V CB 1.305 33.014 31.823 -0.190 0.000 0.999 38 V HN 0.836 nan 8.190 nan 0.000 0.439 39 L N 7.478 128.779 121.223 0.130 0.000 2.265 39 L HA 0.692 5.029 4.340 -0.005 0.000 0.288 39 L C -0.576 176.436 176.870 0.236 0.000 1.058 39 L CA -0.182 54.755 54.840 0.161 0.000 0.809 39 L CB 0.482 42.674 42.059 0.222 0.000 1.179 39 L HN 0.677 nan 8.230 nan 0.000 0.429 40 F N 2.712 122.617 119.950 -0.075 0.000 2.593 40 F HA 0.884 5.408 4.527 -0.004 0.000 0.320 40 F C -0.494 175.350 175.800 0.073 0.000 1.060 40 F CA -0.678 57.301 58.000 -0.035 0.000 0.940 40 F CB 1.531 40.399 39.000 -0.221 0.000 1.268 40 F HN 0.427 nan 8.300 nan 0.000 0.475 41 S N 0.336 116.123 115.700 0.145 0.000 2.599 41 S HA 0.717 5.184 4.470 -0.005 0.000 0.294 41 S C -1.475 173.295 174.600 0.284 0.000 1.094 41 S CA -0.604 57.658 58.200 0.105 0.000 0.931 41 S CB 1.780 65.061 63.200 0.135 0.000 1.093 41 S HN 1.203 nan 8.310 nan 0.000 0.488 42 H N -1.015 118.157 119.070 0.169 0.000 2.895 42 H HA 0.520 5.073 4.556 -0.005 0.000 0.373 42 H C -2.934 172.467 175.328 0.122 0.000 1.174 42 H CA -1.954 54.221 56.048 0.212 0.000 1.144 42 H CB 1.010 30.989 29.762 0.362 0.000 1.793 42 H HN 0.386 nan 8.280 nan 0.000 0.551 43 P HA 0.028 nan 4.420 nan 0.000 0.216 43 P C 0.090 177.296 177.300 -0.157 0.000 1.153 43 P CA 1.732 64.821 63.100 -0.018 0.000 0.848 43 P CB 0.397 32.083 31.700 -0.023 0.000 0.787 44 A N -1.002 121.719 122.820 -0.166 0.000 2.582 44 A HA 0.403 4.720 4.320 -0.005 0.000 0.297 44 A C -1.340 176.065 177.584 -0.298 0.000 1.059 44 A CA -0.690 51.209 52.037 -0.231 0.000 0.705 44 A CB 0.460 19.241 19.000 -0.365 0.000 1.279 44 A HN -0.171 nan 8.150 nan 0.000 0.404 45 D N 0.364 120.478 120.400 -0.476 0.000 2.390 45 D HA 0.383 5.020 4.640 -0.005 0.000 0.236 45 D C 0.388 176.055 176.300 -1.055 0.000 1.189 45 D CA 0.961 54.144 54.000 -1.362 0.000 0.887 45 D CB -0.234 40.048 40.800 -0.863 0.000 1.198 45 D HN 0.606 nan 8.370 nan 0.000 0.444 46 F N -1.883 117.063 119.950 -1.673 0.000 3.080 46 F HA -0.253 4.271 4.527 -0.005 0.000 0.292 46 F C 0.566 176.097 175.800 -0.448 0.000 0.891 46 F CA 0.641 58.187 58.000 -0.758 0.000 1.086 46 F CB -2.036 36.667 39.000 -0.497 0.000 1.095 46 F HN 0.293 nan 8.300 nan 0.000 0.633 47 T N -2.907 111.479 114.554 -0.279 0.000 2.893 47 T HA 0.586 4.933 4.350 -0.005 0.000 0.291 47 T C -1.445 173.269 174.700 0.023 0.000 1.028 47 T CA -1.545 60.493 62.100 -0.104 0.000 0.995 47 T CB 3.045 71.846 68.868 -0.112 0.000 1.051 47 T HN -0.184 nan 8.240 nan 0.000 0.470 48 P HA -0.008 nan 4.420 nan 0.000 0.215 48 P C 1.711 179.094 177.300 0.138 0.000 1.157 48 P CA 0.535 63.688 63.100 0.089 0.000 0.856 48 P CB -0.134 31.600 31.700 0.056 0.000 0.786 49 V N 1.026 121.016 119.914 0.125 0.000 2.287 49 V HA -0.225 3.892 4.120 -0.005 0.000 0.248 49 V C 2.743 178.971 176.094 0.224 0.000 1.053 49 V CA 2.521 64.911 62.300 0.149 0.000 1.027 49 V CB -1.657 30.244 31.823 0.131 0.000 0.646 49 V HN 0.150 nan 8.190 nan 0.000 0.447 50 S N -0.105 115.754 115.700 0.266 0.000 2.374 50 S HA -0.263 4.204 4.470 -0.005 0.000 0.227 50 S C 2.046 176.976 174.600 0.551 0.000 1.037 50 S CA 2.132 60.583 58.200 0.419 0.000 1.024 50 S CB -0.610 62.785 63.200 0.325 0.000 0.861 50 S HN 0.704 nan 8.310 nan 0.000 0.456 51 T N 2.167 117.016 114.554 0.491 0.000 2.746 51 T HA -0.131 4.216 4.350 -0.005 0.000 0.267 51 T C 2.408 177.267 174.700 0.264 0.000 1.039 51 T CA 1.832 64.158 62.100 0.377 0.000 1.142 51 T CB -0.909 68.153 68.868 0.322 0.000 0.866 51 T HN 0.803 nan 8.240 nan 0.000 0.444 52 T N 0.938 115.632 114.554 0.233 0.000 2.833 52 T HA -0.093 4.254 4.350 -0.005 0.000 0.269 52 T C 1.727 176.524 174.700 0.161 0.000 1.054 52 T CA 1.260 63.462 62.100 0.170 0.000 1.135 52 T CB -0.342 68.602 68.868 0.127 0.000 0.869 52 T HN 0.491 nan 8.240 nan 0.000 0.466 53 E N -0.015 120.322 120.200 0.228 0.000 2.112 53 E HA 0.087 4.434 4.350 -0.005 0.000 0.190 53 E C 1.772 178.539 176.600 0.278 0.000 0.979 53 E CA 0.632 57.141 56.400 0.182 0.000 0.814 53 E CB -0.242 29.611 29.700 0.254 0.000 0.762 53 E HN 0.487 nan 8.360 nan 0.000 0.460 54 F N 0.716 120.824 119.950 0.263 0.000 2.134 54 F HA -0.215 4.309 4.527 -0.005 0.000 0.299 54 F C 2.283 178.193 175.800 0.184 0.000 1.097 54 F CA 0.926 59.078 58.000 0.253 0.000 1.264 54 F CB -0.340 38.592 39.000 -0.112 0.000 1.001 54 F HN -0.128 nan 8.300 nan 0.000 0.479 55 V N -1.457 118.594 119.914 0.229 0.000 2.427 55 V HA -0.280 3.836 4.120 -0.005 0.000 0.248 55 V C 2.465 178.626 176.094 0.113 0.000 1.051 55 V CA 1.950 64.331 62.300 0.135 0.000 1.048 55 V CB -0.868 31.016 31.823 0.102 0.000 0.666 55 V HN 0.393 nan 8.190 nan 0.000 0.456 56 S N -0.532 115.205 115.700 0.062 0.000 2.368 56 S HA -0.163 4.304 4.470 -0.005 0.000 0.225 56 S C 1.894 176.452 174.600 -0.071 0.000 1.030 56 S CA 1.576 59.744 58.200 -0.053 0.000 0.999 56 S CB -0.417 62.675 63.200 -0.181 0.000 0.844 56 S HN 0.510 nan 8.310 nan 0.000 0.459 57 F N 1.812 121.738 119.950 -0.040 0.000 2.095 57 F HA -0.043 4.482 4.527 -0.005 0.000 0.298 57 F C 2.674 178.595 175.800 0.201 0.000 1.104 57 F CA 1.138 59.114 58.000 -0.041 0.000 1.232 57 F CB -0.632 38.163 39.000 -0.341 0.000 0.987 57 F HN 0.299 nan 8.300 nan 0.000 0.475 58 A N 0.023 123.115 122.820 0.452 0.000 1.930 58 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 58 A C 2.239 179.985 177.584 0.269 0.000 1.175 58 A CA 1.243 53.497 52.037 0.361 0.000 0.627 58 A CB -0.556 18.544 19.000 0.167 0.000 0.815 58 A HN 0.261 nan 8.150 nan 0.000 0.443 59 R N -0.779 119.831 120.500 0.184 0.000 2.148 59 R HA -0.024 4.312 4.340 -0.005 0.000 0.227 59 R C 1.396 177.780 176.300 0.140 0.000 1.103 59 R CA 1.185 57.363 56.100 0.129 0.000 0.983 59 R CB -0.154 30.188 30.300 0.070 0.000 0.874 59 R HN 0.428 nan 8.270 nan 0.000 0.451 60 R N -0.708 119.896 120.500 0.174 0.000 2.427 60 R HA 0.028 4.365 4.340 -0.005 0.000 0.262 60 R C 1.136 177.616 176.300 0.300 0.000 0.943 60 R CA -0.173 56.006 56.100 0.132 0.000 1.081 60 R CB 0.086 30.398 30.300 0.020 0.000 1.166 60 R HN 0.172 nan 8.270 nan 0.000 0.534 61 Y N 1.854 122.301 120.300 0.246 0.000 2.181 61 Y HA -0.244 4.303 4.550 -0.005 0.000 0.288 61 Y C 2.201 178.240 175.900 0.232 0.000 1.146 61 Y CA 1.917 60.195 58.100 0.295 0.000 1.164 61 Y CB 0.115 38.737 38.460 0.270 0.000 0.982 61 Y HN 0.105 nan 8.280 nan 0.000 0.515 62 E N -0.413 119.863 120.200 0.127 0.000 2.153 62 E HA -0.222 4.124 4.350 -0.005 0.000 0.194 62 E C 1.472 178.054 176.600 -0.029 0.000 0.988 62 E CA 1.412 57.817 56.400 0.009 0.000 0.811 62 E CB -0.141 29.609 29.700 0.083 0.000 0.746 62 E HN 0.495 nan 8.360 nan 0.000 0.466 63 D N -0.206 120.175 120.400 -0.031 0.000 2.117 63 D HA -0.138 4.499 4.640 -0.005 0.000 0.197 63 D C 1.608 177.781 176.300 -0.211 0.000 0.987 63 D CA 0.939 54.867 54.000 -0.120 0.000 0.829 63 D CB -0.344 40.328 40.800 -0.212 0.000 0.961 63 D HN 0.253 nan 8.370 nan 0.000 0.460 64 F N 0.916 120.778 119.950 -0.147 0.000 2.146 64 F HA -0.111 4.413 4.527 -0.005 0.000 0.298 64 F C 2.624 178.309 175.800 -0.191 0.000 1.096 64 F CA 0.637 58.533 58.000 -0.174 0.000 1.275 64 F CB -0.029 38.870 39.000 -0.168 0.000 1.008 64 F HN -0.142 nan 8.300 nan 0.000 0.480 65 Q N 0.415 120.156 119.800 -0.099 0.000 2.096 65 Q HA -0.175 4.162 4.340 -0.005 0.000 0.204 65 Q C 2.288 178.254 176.000 -0.058 0.000 0.982 65 Q CA 1.412 57.128 55.803 -0.145 0.000 0.850 65 Q CB -0.517 28.064 28.738 -0.261 0.000 0.901 65 Q HN 0.443 nan 8.270 nan 0.000 0.422 66 R N 0.122 120.591 120.500 -0.051 0.000 2.120 66 R HA -0.024 4.312 4.340 -0.005 0.000 0.234 66 R C 2.290 178.566 176.300 -0.040 0.000 1.123 66 R CA 0.693 56.773 56.100 -0.033 0.000 0.975 66 R CB -0.211 30.074 30.300 -0.025 0.000 0.866 66 R HN 0.229 nan 8.270 nan 0.000 0.446 67 L N -0.378 120.810 121.223 -0.059 0.000 2.478 67 L HA 0.079 4.415 4.340 -0.005 0.000 0.223 67 L C 0.940 177.754 176.870 -0.093 0.000 1.140 67 L CA 0.537 55.318 54.840 -0.098 0.000 0.842 67 L CB -0.032 41.941 42.059 -0.143 0.000 0.953 67 L HN 0.455 nan 8.230 nan 0.000 0.452 68 G N 0.625 109.410 108.800 -0.026 0.000 2.204 68 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.244 68 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.244 68 G C -0.243 174.710 174.900 0.089 0.000 1.062 68 G CA -0.032 45.087 45.100 0.031 0.000 0.798 68 G HN 0.099 nan 8.290 nan 0.000 0.496 69 V N 0.612 120.577 119.914 0.085 0.000 2.444 69 V HA 0.498 4.615 4.120 -0.005 0.000 0.294 69 V C -0.217 175.930 176.094 0.087 0.000 1.022 69 V CA -1.089 61.299 62.300 0.148 0.000 0.850 69 V CB 1.821 33.769 31.823 0.209 0.000 0.992 69 V HN 0.275 nan 8.190 nan 0.000 0.426 70 D N 3.441 123.885 120.400 0.073 0.000 2.340 70 D HA 0.640 5.277 4.640 -0.005 0.000 0.251 70 D C -0.400 175.811 176.300 -0.147 0.000 1.080 70 D CA -0.109 53.906 54.000 0.026 0.000 0.971 70 D CB 1.941 42.837 40.800 0.160 0.000 1.137 70 D HN 0.300 nan 8.370 nan 0.000 0.475 71 L N 1.297 122.426 121.223 -0.156 0.000 2.346 71 L HA 0.629 4.966 4.340 -0.005 0.000 0.274 71 L C -0.351 176.379 176.870 -0.233 0.000 1.007 71 L CA -0.858 53.737 54.840 -0.408 0.000 0.818 71 L CB 2.151 43.662 42.059 -0.913 0.000 1.284 71 L HN 0.216 nan 8.230 nan 0.000 0.424 72 I N 0.867 121.296 120.570 -0.236 0.000 2.610 72 I HA 0.619 4.786 4.170 -0.005 0.000 0.289 72 I C -0.126 175.807 176.117 -0.306 0.000 1.163 72 I CA -0.124 61.100 61.300 -0.126 0.000 1.044 72 I CB 1.838 39.779 38.000 -0.099 0.000 1.251 72 I HN 0.620 nan 8.210 nan 0.000 0.424 73 G N 6.319 114.938 108.800 -0.301 0.000 2.535 73 G HA2 0.704 4.661 3.960 -0.005 0.000 0.303 73 G HA3 0.704 4.661 3.960 -0.005 0.000 0.303 73 G C -1.563 173.190 174.900 -0.245 0.000 1.237 73 G CA -0.687 44.042 45.100 -0.617 0.000 0.986 73 G HN 0.738 nan 8.290 nan 0.000 0.494 74 L N 0.070 121.201 121.223 -0.153 0.000 2.641 74 L HA 0.591 4.928 4.340 -0.005 0.000 0.261 74 L C -0.385 176.426 176.870 -0.097 0.000 0.926 74 L CA -0.432 54.377 54.840 -0.052 0.000 0.917 74 L CB 1.805 43.850 42.059 -0.024 0.000 1.361 74 L HN 0.956 nan 8.230 nan 0.000 0.417 75 S N 2.035 117.683 115.700 -0.086 0.000 2.671 75 S HA 0.449 4.916 4.470 -0.005 0.000 0.277 75 S C 0.564 175.150 174.600 -0.023 0.000 1.165 75 S CA -0.117 57.952 58.200 -0.219 0.000 0.822 75 S CB 1.365 64.176 63.200 -0.648 0.000 1.150 75 S HN 1.043 nan 8.310 nan 0.000 0.479 76 V N -1.348 118.553 119.914 -0.022 0.000 3.305 76 V HA 0.149 4.266 4.120 -0.005 0.000 0.269 76 V C 0.367 176.453 176.094 -0.013 0.000 1.157 76 V CA 0.646 62.945 62.300 -0.003 0.000 1.157 76 V CB -1.450 30.362 31.823 -0.018 0.000 0.772 76 V HN 0.738 nan 8.190 nan 0.000 0.498 77 D N 2.068 122.464 120.400 -0.007 0.000 2.360 77 D HA 0.259 4.896 4.640 -0.005 0.000 0.242 77 D C 0.641 176.779 176.300 -0.270 0.000 1.184 77 D CA 0.766 54.721 54.000 -0.076 0.000 0.930 77 D CB 1.421 42.196 40.800 -0.041 0.000 1.161 77 D HN 0.558 nan 8.370 nan 0.000 0.447 78 S N -0.974 114.571 115.700 -0.258 0.000 2.645 78 S HA 0.106 4.572 4.470 -0.005 0.000 0.266 78 S C 1.496 175.734 174.600 -0.604 0.000 1.258 78 S CA -0.579 57.439 58.200 -0.304 0.000 0.990 78 S CB 1.229 64.412 63.200 -0.028 0.000 0.967 78 S HN 0.358 nan 8.310 nan 0.000 0.556 79 V N -0.973 118.572 119.914 -0.615 0.000 2.490 79 V HA -0.058 4.059 4.120 -0.005 0.000 0.250 79 V C 1.860 177.713 176.094 -0.402 0.000 1.061 79 V CA 1.433 63.406 62.300 -0.544 0.000 1.064 79 V CB -1.709 29.806 31.823 -0.515 0.000 0.670 79 V HN 0.817 nan 8.190 nan 0.000 0.461 80 F N 1.750 121.677 119.950 -0.039 0.000 2.113 80 F HA -0.087 4.437 4.527 -0.004 0.000 0.297 80 F C 3.050 178.895 175.800 0.075 0.000 1.103 80 F CA 1.751 59.768 58.000 0.028 0.000 1.248 80 F CB -0.954 38.058 39.000 0.019 0.000 0.999 80 F HN 0.229 nan 8.300 nan 0.000 0.475 81 S N -0.441 115.371 115.700 0.185 0.000 2.368 81 S HA -0.236 4.230 4.470 -0.005 0.000 0.225 81 S C 2.077 176.835 174.600 0.263 0.000 1.030 81 S CA 1.580 59.915 58.200 0.224 0.000 0.999 81 S CB -0.534 62.753 63.200 0.145 0.000 0.844 81 S HN 0.357 nan 8.310 nan 0.000 0.459 82 H N 1.513 120.645 119.070 0.103 0.000 2.319 82 H HA -0.025 4.529 4.556 -0.004 0.000 0.297 82 H C 2.153 177.538 175.328 0.094 0.000 1.097 82 H CA 1.781 57.886 56.048 0.095 0.000 1.285 82 H CB -0.874 28.906 29.762 0.030 0.000 1.368 82 H HN 0.482 nan 8.280 nan 0.000 0.495 83 I N 0.399 121.103 120.570 0.224 0.000 2.226 83 I HA -0.218 3.949 4.170 -0.005 0.000 0.245 83 I C 2.274 178.510 176.117 0.198 0.000 1.100 83 I CA 1.069 62.469 61.300 0.167 0.000 1.374 83 I CB -0.158 37.929 38.000 0.144 0.000 1.057 83 I HN 0.048 nan 8.210 nan 0.000 0.413 84 K N -0.106 120.463 120.400 0.282 0.000 2.147 84 K HA -0.212 4.105 4.320 -0.005 0.000 0.205 84 K C 1.774 178.630 176.600 0.427 0.000 1.049 84 K CA 1.218 57.730 56.287 0.375 0.000 0.936 84 K CB -0.516 32.267 32.500 0.472 0.000 0.722 84 K HN 0.431 nan 8.250 nan 0.000 0.446 85 W N 2.445 123.719 121.300 -0.043 0.000 2.409 85 W HA -0.066 4.591 4.660 -0.005 0.000 0.299 85 W C 1.726 178.142 176.519 -0.171 0.000 1.203 85 W CA 1.117 58.158 57.345 -0.507 0.000 1.298 85 W CB -0.151 28.779 29.460 -0.882 0.000 1.127 85 W HN -0.041 nan 8.180 nan 0.000 0.528 86 K N 0.114 120.434 120.400 -0.133 0.000 2.063 86 K HA -0.220 4.097 4.320 -0.005 0.000 0.208 86 K C 1.885 178.450 176.600 -0.058 0.000 1.048 86 K CA 2.064 58.223 56.287 -0.215 0.000 0.928 86 K CB -0.368 32.036 32.500 -0.160 0.000 0.713 86 K HN 0.233 nan 8.250 nan 0.000 0.442 87 E N -0.266 119.976 120.200 0.071 0.000 2.085 87 E HA -0.234 4.113 4.350 -0.005 0.000 0.194 87 E C 1.775 178.468 176.600 0.154 0.000 0.994 87 E CA 1.265 57.728 56.400 0.104 0.000 0.801 87 E CB -0.177 29.619 29.700 0.161 0.000 0.743 87 E HN 0.412 nan 8.360 nan 0.000 0.453 88 W N 1.499 122.874 121.300 0.124 0.000 2.335 88 W HA -0.190 4.467 4.660 -0.005 0.000 0.311 88 W C 1.915 178.525 176.519 0.152 0.000 1.213 88 W CA 1.528 59.028 57.345 0.258 0.000 1.274 88 W CB -0.174 29.507 29.460 0.368 0.000 1.148 88 W HN -0.057 nan 8.180 nan 0.000 0.498 89 I N 0.268 121.001 120.570 0.271 0.000 2.179 89 I HA -0.315 3.852 4.170 -0.005 0.000 0.242 89 I C 2.443 178.495 176.117 -0.109 0.000 1.088 89 I CA 2.027 63.366 61.300 0.066 0.000 1.357 89 I CB -0.801 37.109 38.000 -0.150 0.000 1.051 89 I HN 0.099 nan 8.210 nan 0.000 0.409 90 E N 1.239 121.374 120.200 -0.108 0.000 2.058 90 E HA -0.295 4.052 4.350 -0.005 0.000 0.194 90 E C 2.401 178.895 176.600 -0.176 0.000 0.997 90 E CA 1.391 57.719 56.400 -0.121 0.000 0.801 90 E CB -0.046 29.598 29.700 -0.093 0.000 0.746 90 E HN 0.282 nan 8.360 nan 0.000 0.450 91 R N -0.704 119.658 120.500 -0.230 0.000 2.066 91 R HA -0.143 4.194 4.340 -0.005 0.000 0.232 91 R C 2.007 177.958 176.300 -0.582 0.000 1.131 91 R CA 1.801 57.670 56.100 -0.385 0.000 0.955 91 R CB -0.136 29.909 30.300 -0.425 0.000 0.851 91 R HN 0.389 nan 8.270 nan 0.000 0.432 92 H N -1.234 117.483 119.070 -0.588 0.000 2.582 92 H HA 0.144 4.696 4.556 -0.005 0.000 0.269 92 H C 1.638 176.737 175.328 -0.382 0.000 0.962 92 H CA 0.873 56.536 56.048 -0.643 0.000 1.230 92 H CB 0.709 29.660 29.762 -1.352 0.000 1.445 92 H HN 0.262 nan 8.280 nan 0.000 0.528 93 I N -0.931 119.520 120.570 -0.198 0.000 4.139 93 I HA 0.137 4.304 4.170 -0.005 0.000 0.320 93 I C 1.228 177.305 176.117 -0.067 0.000 1.290 93 I CA 0.485 61.749 61.300 -0.060 0.000 1.253 93 I CB 0.959 38.973 38.000 0.024 0.000 1.122 93 I HN 0.207 nan 8.210 nan 0.000 0.421 94 G N 2.322 111.058 108.800 -0.107 0.000 2.182 94 G HA2 -0.195 3.761 3.960 -0.005 0.000 0.248 94 G HA3 -0.195 3.761 3.960 -0.005 0.000 0.248 94 G C -0.115 174.749 174.900 -0.060 0.000 1.042 94 G CA 0.030 45.077 45.100 -0.088 0.000 0.775 94 G HN 0.168 nan 8.290 nan 0.000 0.501 95 V N 0.389 120.267 119.914 -0.060 0.000 2.444 95 V HA 0.543 4.659 4.120 -0.005 0.000 0.294 95 V C 0.624 176.671 176.094 -0.079 0.000 1.022 95 V CA -0.977 61.295 62.300 -0.046 0.000 0.850 95 V CB 1.725 33.537 31.823 -0.018 0.000 0.992 95 V HN 0.494 nan 8.190 nan 0.000 0.426 96 R N 4.829 125.282 120.500 -0.079 0.000 2.308 96 R HA 0.453 4.789 4.340 -0.005 0.000 0.305 96 R C -0.831 175.374 176.300 -0.159 0.000 1.053 96 R CA -0.665 55.369 56.100 -0.110 0.000 0.957 96 R CB 0.715 30.963 30.300 -0.086 0.000 1.022 96 R HN 0.524 nan 8.270 nan 0.000 0.461 97 I N 8.223 128.651 120.570 -0.237 0.000 2.312 97 I HA 0.195 4.362 4.170 -0.005 0.000 0.291 97 I C -1.556 174.305 176.117 -0.427 0.000 1.031 97 I CA -2.834 58.226 61.300 -0.400 0.000 1.293 97 I CB 1.176 38.875 38.000 -0.500 0.000 1.403 97 I HN 0.638 nan 8.210 nan 0.000 0.484 98 P HA 0.104 nan 4.420 nan 0.000 0.267 98 P C -0.189 177.025 177.300 -0.143 0.000 1.289 98 P CA 0.236 63.148 63.100 -0.313 0.000 0.866 98 P CB 0.086 31.493 31.700 -0.489 0.000 1.309 99 F N 0.040 119.909 119.950 -0.136 0.000 2.497 99 F HA 0.829 5.353 4.527 -0.005 0.000 0.331 99 F C -2.681 172.928 175.800 -0.318 0.000 1.060 99 F CA -3.764 54.185 58.000 -0.085 0.000 0.989 99 F CB -0.457 38.539 39.000 -0.008 0.000 1.245 99 F HN -0.342 nan 8.300 nan 0.000 0.486 100 P HA 0.335 nan 4.420 nan 0.000 0.274 100 P C -0.842 176.381 177.300 -0.130 0.000 1.231 100 P CA -0.019 62.733 63.100 -0.580 0.000 0.790 100 P CB 1.656 33.108 31.700 -0.413 0.000 0.951 101 I N 2.238 122.709 120.570 -0.165 0.000 2.436 101 I HA 0.357 4.524 4.170 -0.005 0.000 0.289 101 I C 0.615 176.713 176.117 -0.033 0.000 1.010 101 I CA -1.192 60.022 61.300 -0.143 0.000 1.098 101 I CB 1.615 39.341 38.000 -0.456 0.000 1.266 101 I HN 0.147 nan 8.210 nan 0.000 0.434 102 I N 5.097 125.668 120.570 0.002 0.000 2.556 102 I HA 0.204 4.371 4.170 -0.005 0.000 0.284 102 I C 0.747 177.002 176.117 0.230 0.000 1.114 102 I CA 0.172 61.514 61.300 0.070 0.000 1.418 102 I CB 0.776 38.792 38.000 0.027 0.000 1.394 102 I HN 0.645 nan 8.210 nan 0.000 0.552 103 A N 4.763 127.685 122.820 0.170 0.000 2.260 103 A HA 0.363 4.680 4.320 -0.005 0.000 0.308 103 A C -0.228 177.362 177.584 0.009 0.000 1.254 103 A CA -0.320 51.758 52.037 0.069 0.000 0.874 103 A CB 0.334 19.224 19.000 -0.184 0.000 1.153 103 A HN 0.730 nan 8.150 nan 0.000 0.527 104 D N 3.141 123.548 120.400 0.013 0.000 2.886 104 D HA 0.355 4.992 4.640 -0.005 0.000 0.355 104 D C -2.778 173.513 176.300 -0.016 0.000 1.274 104 D CA -1.572 52.428 54.000 -0.000 0.000 0.836 104 D CB 0.615 41.424 40.800 0.015 0.000 1.109 104 D HN 0.228 nan 8.370 nan 0.000 0.488 105 P HA 0.199 nan 4.420 nan 0.000 0.275 105 P C 0.038 177.323 177.300 -0.025 0.000 1.227 105 P CA 0.059 63.141 63.100 -0.030 0.000 0.781 105 P CB 1.102 32.784 31.700 -0.029 0.000 0.906 106 Q N 1.360 121.142 119.800 -0.030 0.000 2.476 106 Q HA -0.145 4.192 4.340 -0.005 0.000 0.154 106 Q C 1.068 177.054 176.000 -0.023 0.000 0.560 106 Q CA 1.402 57.189 55.803 -0.026 0.000 1.285 106 Q CB -2.606 26.121 28.738 -0.018 0.000 1.065 106 Q HN 0.933 nan 8.270 nan 0.000 1.065 107 G N 0.186 108.974 108.800 -0.020 0.000 2.249 107 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.273 107 G HA3 -0.384 3.573 3.960 -0.005 0.000 0.273 107 G C 0.765 175.663 174.900 -0.004 0.000 1.036 107 G CA 1.532 46.627 45.100 -0.009 0.000 0.824 107 G HN 0.399 nan 8.290 nan 0.000 0.504 108 T N -0.375 114.175 114.554 -0.007 0.000 2.674 108 T HA -0.093 4.253 4.350 -0.005 0.000 0.265 108 T C 2.613 177.308 174.700 -0.009 0.000 1.039 108 T CA 1.670 63.765 62.100 -0.009 0.000 1.150 108 T CB -0.105 68.756 68.868 -0.010 0.000 0.864 108 T HN 0.290 nan 8.240 nan 0.000 0.427 109 V N 1.659 121.572 119.914 -0.003 0.000 2.427 109 V HA -0.108 4.008 4.120 -0.005 0.000 0.248 109 V C 2.868 178.965 176.094 0.005 0.000 1.051 109 V CA 1.539 63.837 62.300 -0.003 0.000 1.048 109 V CB -1.174 30.659 31.823 0.016 0.000 0.666 109 V HN 0.514 nan 8.190 nan 0.000 0.456 110 A N -0.068 122.769 122.820 0.028 0.000 1.933 110 A HA -0.254 4.063 4.320 -0.005 0.000 0.218 110 A C 2.377 180.001 177.584 0.066 0.000 1.175 110 A CA 2.071 54.147 52.037 0.065 0.000 0.628 110 A CB -0.518 18.520 19.000 0.063 0.000 0.814 110 A HN 0.471 nan 8.150 nan 0.000 0.444 111 R N -1.092 119.426 120.500 0.030 0.000 2.075 111 R HA -0.108 4.229 4.340 -0.005 0.000 0.232 111 R C 2.386 178.689 176.300 0.006 0.000 1.126 111 R CA 1.597 57.707 56.100 0.018 0.000 0.963 111 R CB -0.186 30.114 30.300 -0.001 0.000 0.858 111 R HN 0.397 nan 8.270 nan 0.000 0.435 112 R N 0.199 120.687 120.500 -0.020 0.000 2.120 112 R HA -0.016 4.321 4.340 -0.005 0.000 0.234 112 R C 1.447 177.705 176.300 -0.071 0.000 1.123 112 R CA 1.329 57.393 56.100 -0.061 0.000 0.975 112 R CB -0.083 30.159 30.300 -0.097 0.000 0.866 112 R HN 0.259 nan 8.270 nan 0.000 0.446 113 L N -1.035 120.172 121.223 -0.026 0.000 2.607 113 L HA 0.328 4.665 4.340 -0.005 0.000 0.228 113 L C 0.769 177.839 176.870 0.334 0.000 1.123 113 L CA 0.220 55.086 54.840 0.044 0.000 0.890 113 L CB 0.254 42.270 42.059 -0.073 0.000 1.103 113 L HN 0.439 nan 8.230 nan 0.000 0.468 114 G N 1.174 110.097 108.800 0.204 0.000 2.323 114 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.292 114 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.292 114 G C 0.541 175.636 174.900 0.325 0.000 1.040 114 G CA 0.253 45.462 45.100 0.181 0.000 0.942 114 G HN 0.388 nan 8.290 nan 0.000 0.506 115 L N -1.202 120.227 121.223 0.343 0.000 2.607 115 L HA 0.360 4.697 4.340 -0.005 0.000 0.228 115 L C 1.221 178.297 176.870 0.342 0.000 1.123 115 L CA 0.073 55.148 54.840 0.392 0.000 0.890 115 L CB 0.229 42.478 42.059 0.318 0.000 1.103 115 L HN 0.252 nan 8.230 nan 0.000 0.468 116 L N 0.320 121.721 121.223 0.298 0.000 2.264 116 L HA 0.349 4.685 4.340 -0.005 0.000 0.287 116 L C 0.049 177.059 176.870 0.234 0.000 1.039 116 L CA -0.175 54.793 54.840 0.214 0.000 0.829 116 L CB 0.600 42.715 42.059 0.093 0.000 1.211 116 L HN 0.164 nan 8.230 nan 0.000 0.427 117 H N 1.049 120.130 119.070 0.018 0.000 2.915 117 H HA 0.364 4.916 4.556 -0.006 0.000 0.298 117 H C 0.661 175.990 175.328 0.002 0.000 1.516 117 H CA -0.554 55.490 56.048 -0.007 0.000 1.480 117 H CB 1.805 31.562 29.762 -0.009 0.000 1.847 117 H HN 0.610 nan 8.280 nan 0.000 0.806 118 A N 0.165 123.055 122.820 0.117 0.000 2.014 118 A HA -0.128 4.188 4.320 -0.005 0.000 0.218 118 A C 1.994 179.620 177.584 0.070 0.000 1.163 118 A CA 1.479 53.551 52.037 0.059 0.000 0.652 118 A CB -0.482 18.535 19.000 0.029 0.000 0.808 118 A HN 0.817 nan 8.150 nan 0.000 0.449 119 E N -0.278 119.980 120.200 0.097 0.000 2.153 119 E HA -0.092 4.255 4.350 -0.005 0.000 0.194 119 E C 0.412 177.058 176.600 0.078 0.000 0.988 119 E CA 1.072 57.520 56.400 0.079 0.000 0.811 119 E CB 0.019 29.769 29.700 0.082 0.000 0.746 119 E HN 0.461 nan 8.360 nan 0.000 0.466 120 S N -2.285 113.469 115.700 0.090 0.000 2.572 120 S HA 0.540 5.007 4.470 -0.005 0.000 0.274 120 S C -0.059 174.577 174.600 0.060 0.000 1.150 120 S CA -0.214 58.038 58.200 0.085 0.000 0.944 120 S CB 1.653 64.933 63.200 0.134 0.000 1.071 120 S HN 0.163 nan 8.310 nan 0.000 0.479 121 A N 2.877 125.713 122.820 0.027 0.000 2.123 121 A HA 0.138 4.454 4.320 -0.005 0.000 0.214 121 A C 1.830 179.389 177.584 -0.041 0.000 1.152 121 A CA 1.586 53.622 52.037 -0.000 0.000 0.728 121 A CB -0.728 18.267 19.000 -0.008 0.000 0.814 121 A HN 1.091 nan 8.150 nan 0.000 0.464 122 T N -3.803 110.700 114.554 -0.085 0.000 3.034 122 T HA 0.239 4.585 4.350 -0.005 0.000 0.248 122 T C 0.549 175.000 174.700 -0.415 0.000 1.040 122 T CA 0.344 62.282 62.100 -0.270 0.000 1.107 122 T CB -0.215 68.425 68.868 -0.380 0.000 0.932 122 T HN 0.475 nan 8.240 nan 0.000 0.474 123 H N 1.627 120.704 119.070 0.011 0.000 2.622 123 H HA 0.572 5.125 4.556 -0.005 0.000 0.363 123 H C -0.035 175.309 175.328 0.026 0.000 1.151 123 H CA -0.616 55.433 56.048 0.002 0.000 1.184 123 H CB 1.653 31.411 29.762 -0.007 0.000 1.643 123 H HN 0.231 nan 8.280 nan 0.000 0.531 124 T N -0.489 114.153 114.554 0.146 0.000 2.899 124 T HA 0.352 4.699 4.350 -0.005 0.000 0.295 124 T C 0.904 175.677 174.700 0.122 0.000 1.033 124 T CA -0.730 61.445 62.100 0.125 0.000 1.084 124 T CB 0.612 69.545 68.868 0.109 0.000 0.979 124 T HN 0.454 nan 8.240 nan 0.000 0.532 125 V N 0.986 120.956 119.914 0.094 0.000 3.799 125 V HA 0.408 4.524 4.120 -0.005 0.000 0.273 125 V C 0.644 176.824 176.094 0.143 0.000 0.973 125 V CA -1.060 61.280 62.300 0.067 0.000 0.979 125 V CB -0.229 31.530 31.823 -0.106 0.000 1.242 125 V HN 0.900 nan 8.190 nan 0.000 0.426 126 R N 1.047 121.652 120.500 0.175 0.000 3.570 126 R HA 0.446 4.783 4.340 -0.005 0.000 0.233 126 R C 0.424 176.843 176.300 0.198 0.000 1.492 126 R CA 0.223 56.456 56.100 0.222 0.000 1.504 126 R CB 0.188 30.624 30.300 0.226 0.000 1.314 126 R HN 0.982 nan 8.270 nan 0.000 0.687 127 G N 0.454 109.368 108.800 0.191 0.000 2.539 127 G HA2 0.394 4.351 3.960 -0.005 0.000 0.258 127 G HA3 0.394 4.351 3.960 -0.005 0.000 0.258 127 G C -0.529 174.389 174.900 0.031 0.000 1.202 127 G CA -0.232 44.890 45.100 0.037 0.000 0.851 127 G HN 0.195 nan 8.290 nan 0.000 0.556 128 V N 0.706 120.484 119.914 -0.227 0.000 2.668 128 V HA 0.480 4.596 4.120 -0.005 0.000 0.304 128 V C -1.282 174.616 176.094 -0.326 0.000 1.071 128 V CA -0.604 61.643 62.300 -0.088 0.000 0.894 128 V CB 1.613 33.401 31.823 -0.059 0.000 1.008 128 V HN 0.604 nan 8.190 nan 0.000 0.425 129 F N 4.560 124.505 119.950 -0.009 0.000 2.493 129 F HA 0.695 5.219 4.527 -0.005 0.000 0.329 129 F C -0.204 175.538 175.800 -0.097 0.000 1.126 129 F CA -0.579 57.412 58.000 -0.014 0.000 0.937 129 F CB 1.892 40.966 39.000 0.123 0.000 1.146 129 F HN 0.248 nan 8.300 nan 0.000 0.442 130 I N 4.160 124.753 120.570 0.040 0.000 2.354 130 I HA 0.524 4.690 4.170 -0.005 0.000 0.292 130 I C -0.849 175.181 176.117 -0.147 0.000 0.989 130 I CA -0.503 60.782 61.300 -0.024 0.000 1.188 130 I CB 1.548 39.598 38.000 0.083 0.000 1.342 130 I HN 0.207 nan 8.210 nan 0.000 0.457 131 V N 5.506 125.162 119.914 -0.431 0.000 2.638 131 V HA 0.381 4.498 4.120 -0.005 0.000 0.306 131 V C -0.536 175.089 176.094 -0.781 0.000 1.052 131 V CA -0.831 61.062 62.300 -0.678 0.000 0.885 131 V CB 1.896 32.921 31.823 -1.330 0.000 0.999 131 V HN 0.804 nan 8.190 nan 0.000 0.424 132 D N 4.163 123.982 120.400 -0.968 0.000 2.478 132 D HA 0.425 5.062 4.640 -0.005 0.000 0.269 132 D C 1.083 176.817 176.300 -0.943 0.000 1.232 132 D CA -0.063 52.890 54.000 -1.745 0.000 1.059 132 D CB 1.387 41.090 40.800 -1.828 0.000 1.104 132 D HN 0.512 nan 8.370 nan 0.000 0.566 133 A N -0.687 121.623 122.820 -0.850 0.000 2.239 133 A HA -0.026 4.291 4.320 -0.005 0.000 0.209 133 A C 1.725 179.237 177.584 -0.121 0.000 1.171 133 A CA 0.442 52.345 52.037 -0.223 0.000 0.768 133 A CB -0.531 18.488 19.000 0.031 0.000 0.790 133 A HN 0.498 nan 8.150 nan 0.000 0.478 134 R N -1.430 118.955 120.500 -0.192 0.000 2.393 134 R HA 0.266 4.603 4.340 -0.005 0.000 0.244 134 R C 1.125 177.385 176.300 -0.066 0.000 0.920 134 R CA 0.476 56.519 56.100 -0.094 0.000 1.076 134 R CB 0.205 30.451 30.300 -0.090 0.000 1.119 134 R HN 0.562 nan 8.270 nan 0.000 0.524 135 G N 0.889 109.637 108.800 -0.087 0.000 2.143 135 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.249 135 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.249 135 G C 0.100 174.991 174.900 -0.016 0.000 0.981 135 G CA -0.025 45.080 45.100 0.008 0.000 0.665 135 G HN 0.144 nan 8.290 nan 0.000 0.528 136 V N 1.951 121.789 119.914 -0.127 0.000 2.465 136 V HA 0.443 4.560 4.120 -0.005 0.000 0.279 136 V C 1.211 177.237 176.094 -0.112 0.000 1.045 136 V CA -0.699 61.547 62.300 -0.091 0.000 0.938 136 V CB 1.504 33.258 31.823 -0.114 0.000 0.986 136 V HN 0.316 nan 8.190 nan 0.000 0.467 137 I N 6.386 126.962 120.570 0.009 0.000 2.598 137 I HA 0.159 4.325 4.170 -0.005 0.000 0.284 137 I C 1.213 177.330 176.117 0.001 0.000 1.140 137 I CA 0.014 61.346 61.300 0.053 0.000 1.420 137 I CB 0.466 38.583 38.000 0.196 0.000 1.387 137 I HN 0.633 nan 8.210 nan 0.000 0.553 138 R N 3.281 123.769 120.500 -0.021 0.000 2.250 138 R HA 0.299 4.636 4.340 -0.005 0.000 0.194 138 R C -0.050 176.265 176.300 0.025 0.000 0.927 138 R CA 0.402 56.499 56.100 -0.005 0.000 1.052 138 R CB 0.516 30.820 30.300 0.006 0.000 1.055 138 R HN 0.564 nan 8.270 nan 0.000 0.537 139 T N 0.644 115.208 114.554 0.016 0.000 2.957 139 T HA 0.553 4.900 4.350 -0.005 0.000 0.336 139 T C -1.044 173.595 174.700 -0.102 0.000 1.462 139 T CA -0.521 61.570 62.100 -0.014 0.000 1.073 139 T CB 2.452 71.326 68.868 0.010 0.000 1.319 139 T HN -0.123 nan 8.240 nan 0.000 0.485 140 M N 3.040 122.533 119.600 -0.179 0.000 2.324 140 M HA 0.549 5.026 4.480 -0.005 0.000 0.288 140 M C -1.687 174.379 176.300 -0.389 0.000 1.097 140 M CA -0.624 54.395 55.300 -0.467 0.000 0.928 140 M CB 2.167 34.469 32.600 -0.498 0.000 1.648 140 M HN 0.305 nan 8.290 nan 0.000 0.460 141 L N 2.656 123.578 121.223 -0.502 0.000 2.381 141 L HA 0.620 4.956 4.340 -0.005 0.000 0.268 141 L C -1.639 175.024 176.870 -0.345 0.000 0.997 141 L CA -0.796 53.926 54.840 -0.196 0.000 0.818 141 L CB 2.008 44.103 42.059 0.060 0.000 1.310 141 L HN 0.626 nan 8.230 nan 0.000 0.416 142 Y N 1.463 121.825 120.300 0.104 0.000 2.402 142 Y HA 0.454 5.000 4.550 -0.006 0.000 0.325 142 Y C -0.720 175.246 175.900 0.111 0.000 1.009 142 Y CA -0.585 57.561 58.100 0.077 0.000 1.278 142 Y CB 1.221 39.689 38.460 0.014 0.000 1.105 142 Y HN 0.316 nan 8.280 nan 0.000 0.476 143 Y N 4.562 124.911 120.300 0.081 0.000 2.403 143 Y HA 0.515 5.061 4.550 -0.005 0.000 0.323 143 Y C -2.102 173.831 175.900 0.055 0.000 1.226 143 Y CA -2.614 55.525 58.100 0.065 0.000 1.235 143 Y CB 1.034 39.530 38.460 0.060 0.000 1.248 143 Y HN 0.325 nan 8.280 nan 0.000 0.489 144 P HA 0.174 nan 4.420 nan 0.000 0.289 144 P C 0.200 177.581 177.300 0.135 0.000 1.300 144 P CA -0.467 62.701 63.100 0.115 0.000 0.828 144 P CB 1.053 32.796 31.700 0.072 0.000 1.235 145 M N 0.070 119.731 119.600 0.101 0.000 2.149 145 M HA -0.130 4.347 4.480 -0.005 0.000 0.261 145 M C 1.553 177.911 176.300 0.098 0.000 1.064 145 M CA 1.913 57.272 55.300 0.098 0.000 1.102 145 M CB -1.657 30.985 32.600 0.070 0.000 1.369 145 M HN 0.478 nan 8.290 nan 0.000 0.408 146 E N 0.210 120.462 120.200 0.087 0.000 2.489 146 E HA 0.088 4.434 4.350 -0.005 0.000 0.193 146 E C 0.377 177.031 176.600 0.090 0.000 1.057 146 E CA 0.147 56.592 56.400 0.075 0.000 0.866 146 E CB 0.169 29.903 29.700 0.056 0.000 0.916 146 E HN 0.409 nan 8.360 nan 0.000 0.500 147 L N 1.285 122.583 121.223 0.125 0.000 2.441 147 L HA 0.511 4.848 4.340 -0.005 0.000 0.270 147 L C -0.143 176.846 176.870 0.199 0.000 0.973 147 L CA -0.660 54.273 54.840 0.155 0.000 0.842 147 L CB 1.761 43.925 42.059 0.175 0.000 1.239 147 L HN 0.056 nan 8.230 nan 0.000 0.406 148 G N 3.756 112.640 108.800 0.140 0.000 2.539 148 G HA2 0.376 4.332 3.960 -0.005 0.000 0.258 148 G HA3 0.376 4.332 3.960 -0.005 0.000 0.258 148 G C -0.122 174.783 174.900 0.010 0.000 1.202 148 G CA -0.451 44.699 45.100 0.084 0.000 0.851 148 G HN 0.673 nan 8.290 nan 0.000 0.556 149 R N -0.935 119.439 120.500 -0.211 0.000 2.649 149 R HA 0.333 4.670 4.340 -0.005 0.000 0.270 149 R C -0.470 175.665 176.300 -0.276 0.000 1.105 149 R CA -0.660 55.126 56.100 -0.523 0.000 1.193 149 R CB 0.599 30.502 30.300 -0.662 0.000 1.120 149 R HN 0.315 nan 8.270 nan 0.000 0.561 150 L N 2.079 123.153 121.223 -0.247 0.000 2.283 150 L HA 0.164 4.501 4.340 -0.005 0.000 0.281 150 L C 0.413 177.134 176.870 -0.249 0.000 1.033 150 L CA 0.088 54.834 54.840 -0.157 0.000 0.848 150 L CB 1.532 43.565 42.059 -0.043 0.000 1.226 150 L HN 0.516 nan 8.230 nan 0.000 0.429 151 V N 3.315 123.019 119.914 -0.351 0.000 2.490 151 V HA -0.180 3.937 4.120 -0.005 0.000 0.250 151 V C 1.655 177.547 176.094 -0.337 0.000 1.061 151 V CA 1.716 63.722 62.300 -0.490 0.000 1.064 151 V CB -0.609 30.745 31.823 -0.781 0.000 0.670 151 V HN 0.752 nan 8.190 nan 0.000 0.461 152 D N 0.035 120.279 120.400 -0.259 0.000 2.182 152 D HA -0.201 4.436 4.640 -0.005 0.000 0.201 152 D C 2.178 178.369 176.300 -0.182 0.000 0.986 152 D CA 1.518 55.377 54.000 -0.234 0.000 0.847 152 D CB 0.003 40.736 40.800 -0.111 0.000 0.942 152 D HN 0.537 nan 8.370 nan 0.000 0.467 153 E N 1.012 121.143 120.200 -0.114 0.000 2.150 153 E HA -0.098 4.249 4.350 -0.005 0.000 0.193 153 E C 2.089 178.649 176.600 -0.067 0.000 0.985 153 E CA 0.556 56.926 56.400 -0.051 0.000 0.814 153 E CB -0.327 29.371 29.700 -0.004 0.000 0.752 153 E HN 0.309 nan 8.360 nan 0.000 0.466 154 I N 0.014 120.521 120.570 -0.105 0.000 2.252 154 I HA -0.237 3.930 4.170 -0.005 0.000 0.245 154 I C 2.247 178.315 176.117 -0.081 0.000 1.102 154 I CA 0.765 62.043 61.300 -0.037 0.000 1.385 154 I CB -0.221 37.794 38.000 0.026 0.000 1.064 154 I HN 0.147 nan 8.210 nan 0.000 0.414 155 L N 0.206 121.226 121.223 -0.338 0.000 2.046 155 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 155 L C 2.801 179.420 176.870 -0.418 0.000 1.077 155 L CA 1.285 55.673 54.840 -0.753 0.000 0.747 155 L CB -0.505 40.620 42.059 -1.558 0.000 0.896 155 L HN 0.181 nan 8.230 nan 0.000 0.432 156 R N 0.432 120.839 120.500 -0.155 0.000 2.091 156 R HA -0.188 4.149 4.340 -0.005 0.000 0.238 156 R C 2.296 178.650 176.300 0.090 0.000 1.136 156 R CA 1.581 57.771 56.100 0.149 0.000 0.959 156 R CB -0.282 30.115 30.300 0.161 0.000 0.856 156 R HN 0.303 nan 8.270 nan 0.000 0.437 157 I N 0.456 121.040 120.570 0.024 0.000 2.179 157 I HA -0.294 3.873 4.170 -0.005 0.000 0.242 157 I C 2.345 178.461 176.117 -0.002 0.000 1.088 157 I CA 1.473 62.790 61.300 0.028 0.000 1.357 157 I CB -0.246 37.774 38.000 0.035 0.000 1.051 157 I HN 0.109 nan 8.210 nan 0.000 0.409 158 V N -0.844 119.045 119.914 -0.042 0.000 2.307 158 V HA -0.224 3.893 4.120 -0.005 0.000 0.245 158 V C 2.526 178.459 176.094 -0.269 0.000 1.045 158 V CA 1.816 64.026 62.300 -0.149 0.000 1.024 158 V CB -0.998 30.763 31.823 -0.104 0.000 0.651 158 V HN 0.253 nan 8.190 nan 0.000 0.449 159 K N 2.040 122.363 120.400 -0.129 0.000 2.020 159 K HA -0.087 4.230 4.320 -0.005 0.000 0.212 159 K C 2.149 178.697 176.600 -0.088 0.000 1.050 159 K CA 2.287 58.542 56.287 -0.055 0.000 0.929 159 K CB -1.228 31.389 32.500 0.196 0.000 0.714 159 K HN 0.529 nan 8.250 nan 0.000 0.443 160 A N 0.343 123.133 122.820 -0.050 0.000 1.933 160 A HA -0.083 4.234 4.320 -0.005 0.000 0.218 160 A C 2.311 179.776 177.584 -0.197 0.000 1.175 160 A CA 1.602 53.519 52.037 -0.200 0.000 0.628 160 A CB -0.613 18.311 19.000 -0.126 0.000 0.814 160 A HN 0.329 nan 8.150 nan 0.000 0.444 161 L N -0.867 120.290 121.223 -0.111 0.000 2.056 161 L HA -0.166 4.171 4.340 -0.005 0.000 0.207 161 L C 2.596 179.447 176.870 -0.031 0.000 1.078 161 L CA 1.531 56.364 54.840 -0.012 0.000 0.749 161 L CB -0.403 41.752 42.059 0.161 0.000 0.901 161 L HN 0.332 nan 8.230 nan 0.000 0.433 162 K N 0.050 120.310 120.400 -0.234 0.000 2.032 162 K HA -0.188 4.128 4.320 -0.005 0.000 0.209 162 K C 2.123 178.657 176.600 -0.110 0.000 1.048 162 K CA 1.306 57.453 56.287 -0.234 0.000 0.927 162 K CB -0.236 31.996 32.500 -0.447 0.000 0.712 162 K HN 0.236 nan 8.250 nan 0.000 0.441 163 L N 0.103 121.239 121.223 -0.146 0.000 1.994 163 L HA -0.154 4.183 4.340 -0.005 0.000 0.208 163 L C 2.578 179.369 176.870 -0.132 0.000 1.071 163 L CA 1.569 56.326 54.840 -0.139 0.000 0.745 163 L CB -1.096 40.835 42.059 -0.214 0.000 0.892 163 L HN 0.406 nan 8.230 nan 0.000 0.431 164 G N -0.201 108.498 108.800 -0.170 0.000 2.513 164 G HA2 -0.345 3.611 3.960 -0.005 0.000 0.219 164 G HA3 -0.345 3.611 3.960 -0.005 0.000 0.219 164 G C 1.116 175.992 174.900 -0.040 0.000 1.160 164 G CA 1.297 46.326 45.100 -0.119 0.000 0.767 164 G HN 0.328 nan 8.290 nan 0.000 0.571 165 D N 0.274 120.677 120.400 0.006 0.000 2.117 165 D HA -0.098 4.538 4.640 -0.005 0.000 0.197 165 D C 3.020 179.343 176.300 0.037 0.000 0.987 165 D CA 1.650 55.683 54.000 0.055 0.000 0.829 165 D CB -0.335 40.551 40.800 0.144 0.000 0.961 165 D HN 0.477 nan 8.370 nan 0.000 0.460 166 S N -0.478 115.234 115.700 0.020 0.000 2.436 166 S HA 0.013 4.480 4.470 -0.005 0.000 0.228 166 S C 1.862 176.468 174.600 0.011 0.000 1.014 166 S CA 0.327 58.539 58.200 0.019 0.000 0.950 166 S CB -0.234 62.973 63.200 0.011 0.000 0.784 166 S HN 0.214 nan 8.310 nan 0.000 0.504 167 L N 0.409 121.628 121.223 -0.006 0.000 2.640 167 L HA 0.366 4.702 4.340 -0.005 0.000 0.230 167 L C 0.099 176.970 176.870 0.002 0.000 1.123 167 L CA -0.246 54.594 54.840 -0.001 0.000 0.900 167 L CB -0.343 41.709 42.059 -0.012 0.000 1.146 167 L HN 0.155 nan 8.230 nan 0.000 0.484 168 K N 1.373 121.772 120.400 -0.001 0.000 3.148 168 K HA -0.158 4.159 4.320 -0.005 0.000 0.267 168 K C -0.414 176.174 176.600 -0.019 0.000 0.996 168 K CA 0.473 56.759 56.287 -0.000 0.000 0.737 168 K CB -1.089 31.421 32.500 0.017 0.000 1.308 168 K HN 0.216 nan 8.250 nan 0.000 0.470 169 R N -0.469 120.005 120.500 -0.044 0.000 2.795 169 R HA 0.648 4.984 4.340 -0.005 0.000 0.275 169 R C -0.341 175.903 176.300 -0.093 0.000 0.981 169 R CA -0.487 55.573 56.100 -0.067 0.000 0.917 169 R CB 1.920 32.176 30.300 -0.074 0.000 1.202 169 R HN 0.254 nan 8.270 nan 0.000 0.469 170 A N 1.303 124.065 122.820 -0.096 0.000 2.282 170 A HA 0.646 4.963 4.320 -0.005 0.000 0.319 170 A C -0.526 176.963 177.584 -0.159 0.000 1.121 170 A CA -0.538 51.431 52.037 -0.112 0.000 0.836 170 A CB 1.057 20.003 19.000 -0.091 0.000 1.146 170 A HN 0.321 nan 8.150 nan 0.000 0.494 171 V N 3.491 123.297 119.914 -0.180 0.000 2.384 171 V HA 0.403 4.520 4.120 -0.005 0.000 0.287 171 V C -1.913 174.111 176.094 -0.116 0.000 1.020 171 V CA -1.156 60.986 62.300 -0.264 0.000 0.850 171 V CB 1.244 32.857 31.823 -0.351 0.000 0.987 171 V HN 0.933 nan 8.190 nan 0.000 0.436 172 P HA 0.298 nan 4.420 nan 0.000 0.274 172 P C -0.215 177.128 177.300 0.072 0.000 1.246 172 P CA -0.263 62.847 63.100 0.017 0.000 0.795 172 P CB 0.785 32.515 31.700 0.050 0.000 1.006 173 A N 1.327 124.171 122.820 0.040 0.000 2.587 173 A HA 0.011 4.327 4.320 -0.005 0.000 0.233 173 A C 0.787 178.422 177.584 0.085 0.000 1.049 173 A CA 0.724 52.792 52.037 0.052 0.000 0.754 173 A CB -0.910 18.107 19.000 0.028 0.000 0.977 173 A HN 0.744 nan 8.150 nan 0.000 0.509 174 D N -1.199 119.254 120.400 0.087 0.000 3.077 174 D HA -0.185 4.451 4.640 -0.005 0.000 0.217 174 D C -0.208 176.148 176.300 0.093 0.000 1.162 174 D CA 1.605 55.646 54.000 0.069 0.000 0.943 174 D CB -1.901 38.913 40.800 0.022 0.000 1.122 174 D HN 0.778 nan 8.370 nan 0.000 0.413 175 W N 2.863 124.146 121.300 -0.028 0.000 2.231 175 W HA 0.164 4.821 4.660 -0.005 0.000 0.341 175 W C -1.397 175.106 176.519 -0.026 0.000 1.298 175 W CA -0.736 56.591 57.345 -0.030 0.000 1.266 175 W CB 0.531 29.975 29.460 -0.026 0.000 1.172 175 W HN -0.115 nan 8.180 nan 0.000 0.568 176 P HA 0.027 nan 4.420 nan 0.000 0.253 176 P C -0.455 176.458 177.300 -0.644 0.000 1.459 176 P CA 0.572 62.720 63.100 -1.586 0.000 0.908 176 P CB 0.269 30.900 31.700 -1.782 0.000 1.470 177 N N 0.575 119.073 118.700 -0.336 0.000 2.467 177 N HA 0.051 4.788 4.740 -0.005 0.000 0.278 177 N C 0.044 175.488 175.510 -0.109 0.000 1.306 177 N CA -0.183 52.749 53.050 -0.196 0.000 0.905 177 N CB -0.194 38.200 38.487 -0.154 0.000 1.236 177 N HN 0.231 nan 8.380 nan 0.000 0.509 178 N N 1.097 119.746 118.700 -0.085 0.000 2.454 178 N HA -0.029 4.708 4.740 -0.005 0.000 0.260 178 N C 0.508 175.975 175.510 -0.071 0.000 1.218 178 N CA 0.374 53.400 53.050 -0.041 0.000 0.904 178 N CB 1.072 39.560 38.487 0.002 0.000 1.065 178 N HN 0.145 nan 8.380 nan 0.000 0.462 179 E N 2.785 122.954 120.200 -0.053 0.000 2.347 179 E HA -0.052 4.295 4.350 -0.005 0.000 0.196 179 E C 1.207 177.759 176.600 -0.079 0.000 1.008 179 E CA 0.880 57.245 56.400 -0.057 0.000 0.852 179 E CB 0.271 29.950 29.700 -0.035 0.000 0.783 179 E HN 0.668 nan 8.360 nan 0.000 0.505 180 I N 0.033 120.542 120.570 -0.102 0.000 2.556 180 I HA -0.010 4.157 4.170 -0.005 0.000 0.251 180 I C 1.944 177.868 176.117 -0.322 0.000 1.105 180 I CA 0.681 61.881 61.300 -0.166 0.000 1.436 180 I CB 0.215 38.145 38.000 -0.118 0.000 1.139 180 I HN 0.098 nan 8.210 nan 0.000 0.438 181 I N -2.582 117.744 120.570 -0.406 0.000 4.225 181 I HA 0.544 4.711 4.170 -0.005 0.000 0.327 181 I C 1.221 177.109 176.117 -0.382 0.000 1.422 181 I CA 0.080 60.916 61.300 -0.773 0.000 1.150 181 I CB 0.236 37.385 38.000 -1.419 0.000 1.192 181 I HN 0.242 nan 8.210 nan 0.000 0.440 182 G N 3.931 112.615 108.800 -0.193 0.000 2.646 182 G HA2 -0.422 3.535 3.960 -0.005 0.000 0.324 182 G HA3 -0.422 3.535 3.960 -0.005 0.000 0.324 182 G C 0.754 175.590 174.900 -0.106 0.000 1.195 182 G CA 0.978 46.004 45.100 -0.122 0.000 0.976 182 G HN 0.803 nan 8.290 nan 0.000 0.546 183 E N 2.029 122.188 120.200 -0.069 0.000 2.465 183 E HA 0.407 4.753 4.350 -0.005 0.000 0.191 183 E C 1.198 178.030 176.600 0.387 0.000 1.053 183 E CA 0.393 56.776 56.400 -0.027 0.000 0.869 183 E CB -0.204 29.414 29.700 -0.138 0.000 0.977 183 E HN 0.905 nan 8.360 nan 0.000 0.483 184 G N 1.384 110.363 108.800 0.299 0.000 2.554 184 G HA2 0.344 4.301 3.960 -0.005 0.000 0.238 184 G HA3 0.344 4.301 3.960 -0.005 0.000 0.238 184 G C -0.403 174.724 174.900 0.379 0.000 1.259 184 G CA -0.326 45.038 45.100 0.441 0.000 0.843 184 G HN 0.164 nan 8.290 nan 0.000 0.582 185 L N 0.285 121.706 121.223 0.330 0.000 2.303 185 L HA 0.558 4.895 4.340 -0.005 0.000 0.266 185 L C -0.062 176.905 176.870 0.162 0.000 1.011 185 L CA -0.958 53.958 54.840 0.127 0.000 0.818 185 L CB 2.138 44.189 42.059 -0.013 0.000 1.326 185 L HN 0.317 nan 8.230 nan 0.000 0.435 186 I N 1.032 121.624 120.570 0.038 0.000 2.412 186 I HA 0.292 4.459 4.170 -0.005 0.000 0.296 186 I C -0.429 175.657 176.117 -0.052 0.000 0.987 186 I CA -0.887 60.428 61.300 0.026 0.000 1.180 186 I CB 2.095 40.051 38.000 -0.073 0.000 1.340 186 I HN 0.167 nan 8.210 nan 0.000 0.455 187 V N 7.306 127.154 119.914 -0.110 0.000 2.530 187 V HA 0.188 4.305 4.120 -0.005 0.000 0.282 187 V C -2.120 173.913 176.094 -0.103 0.000 1.048 187 V CA -1.606 60.578 62.300 -0.193 0.000 0.997 187 V CB 0.338 31.864 31.823 -0.496 0.000 0.987 187 V HN 0.590 nan 8.190 nan 0.000 0.477 188 P HA 0.159 nan 4.420 nan 0.000 0.265 188 P C -2.348 174.968 177.300 0.026 0.000 1.193 188 P CA -0.798 62.290 63.100 -0.019 0.000 0.765 188 P CB -0.238 31.458 31.700 -0.005 0.000 0.823 189 P HA 0.140 nan 4.420 nan 0.000 0.269 189 P C -2.480 174.951 177.300 0.219 0.000 1.215 189 P CA -1.144 62.051 63.100 0.160 0.000 0.780 189 P CB -0.764 31.037 31.700 0.169 0.000 0.898 190 P HA 0.049 nan 4.420 nan 0.000 0.268 190 P C 0.717 178.191 177.300 0.290 0.000 1.208 190 P CA 0.323 63.598 63.100 0.292 0.000 0.777 190 P CB 0.019 31.921 31.700 0.336 0.000 0.875 191 T N -3.783 110.866 114.554 0.158 0.000 3.091 191 T HA 0.232 4.579 4.350 -0.005 0.000 0.277 191 T C 0.309 175.039 174.700 0.050 0.000 0.996 191 T CA -0.093 62.078 62.100 0.119 0.000 0.897 191 T CB -0.561 68.358 68.868 0.085 0.000 1.109 191 T HN 0.545 nan 8.240 nan 0.000 0.534 192 T N -1.952 112.610 114.554 0.014 0.000 2.906 192 T HA 0.511 4.858 4.350 -0.005 0.000 0.295 192 T C 0.660 175.286 174.700 -0.124 0.000 1.075 192 T CA -0.724 61.352 62.100 -0.041 0.000 1.005 192 T CB 2.417 71.272 68.868 -0.022 0.000 1.136 192 T HN -0.056 nan 8.240 nan 0.000 0.498 193 E N 0.489 120.595 120.200 -0.156 0.000 2.070 193 E HA -0.213 4.134 4.350 -0.005 0.000 0.197 193 E C 1.130 177.631 176.600 -0.165 0.000 1.004 193 E CA 1.870 58.139 56.400 -0.219 0.000 0.805 193 E CB -0.036 29.570 29.700 -0.156 0.000 0.744 193 E HN 0.658 nan 8.360 nan 0.000 0.451 194 D N -0.085 120.260 120.400 -0.092 0.000 2.144 194 D HA -0.151 4.486 4.640 -0.005 0.000 0.200 194 D C 1.875 178.154 176.300 -0.036 0.000 0.978 194 D CA 0.776 54.743 54.000 -0.056 0.000 0.833 194 D CB -0.252 40.529 40.800 -0.032 0.000 0.961 194 D HN 0.211 nan 8.370 nan 0.000 0.470 195 Q N 0.364 120.150 119.800 -0.024 0.000 2.084 195 Q HA -0.134 4.203 4.340 -0.005 0.000 0.202 195 Q C 2.041 178.062 176.000 0.034 0.000 0.978 195 Q CA 1.482 57.297 55.803 0.020 0.000 0.844 195 Q CB -0.044 28.719 28.738 0.041 0.000 0.898 195 Q HN 0.181 nan 8.270 nan 0.000 0.426 196 A N 0.931 123.728 122.820 -0.039 0.000 1.892 196 A HA -0.249 4.067 4.320 -0.005 0.000 0.218 196 A C 2.122 179.702 177.584 -0.006 0.000 1.188 196 A CA 1.863 53.867 52.037 -0.056 0.000 0.631 196 A CB -0.574 18.066 19.000 -0.599 0.000 0.822 196 A HN 0.278 nan 8.150 nan 0.000 0.447 197 R N -0.394 120.066 120.500 -0.068 0.000 2.073 197 R HA 0.098 4.435 4.340 -0.005 0.000 0.229 197 R C 2.313 178.625 176.300 0.019 0.000 1.120 197 R CA 1.556 57.640 56.100 -0.028 0.000 0.967 197 R CB -0.963 29.306 30.300 -0.051 0.000 0.862 197 R HN 0.444 nan 8.270 nan 0.000 0.436 198 A N 0.385 123.217 122.820 0.020 0.000 1.883 198 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 198 A C 2.214 179.835 177.584 0.062 0.000 1.186 198 A CA 1.848 53.905 52.037 0.034 0.000 0.624 198 A CB -0.561 18.458 19.000 0.032 0.000 0.822 198 A HN 0.358 nan 8.150 nan 0.000 0.444 199 R N -1.329 119.234 120.500 0.105 0.000 2.115 199 R HA 0.037 4.373 4.340 -0.005 0.000 0.230 199 R C 2.115 178.503 176.300 0.147 0.000 1.111 199 R CA 1.452 57.647 56.100 0.158 0.000 0.976 199 R CB -0.233 30.210 30.300 0.237 0.000 0.870 199 R HN 0.513 nan 8.270 nan 0.000 0.445 200 M N -0.070 119.614 119.600 0.140 0.000 2.349 200 M HA -0.067 4.410 4.480 -0.005 0.000 0.266 200 M C 1.083 177.423 176.300 0.068 0.000 1.076 200 M CA 1.349 56.724 55.300 0.124 0.000 1.126 200 M CB 0.240 32.936 32.600 0.160 0.000 1.392 200 M HN 0.188 nan 8.290 nan 0.000 0.440 201 E N -0.446 119.783 120.200 0.048 0.000 2.481 201 E HA -0.060 4.287 4.350 -0.005 0.000 0.195 201 E C 1.688 178.290 176.600 0.003 0.000 1.047 201 E CA 0.696 57.109 56.400 0.021 0.000 0.867 201 E CB 0.212 29.921 29.700 0.015 0.000 0.858 201 E HN 0.414 nan 8.360 nan 0.000 0.513 202 S N -0.913 114.789 115.700 0.002 0.000 2.528 202 S HA 0.067 4.533 4.470 -0.005 0.000 0.219 202 S C 1.828 176.384 174.600 -0.074 0.000 0.985 202 S CA 0.349 58.528 58.200 -0.035 0.000 0.914 202 S CB 0.140 63.317 63.200 -0.038 0.000 0.776 202 S HN 0.289 nan 8.310 nan 0.000 0.526 203 G N 1.442 110.208 108.800 -0.058 0.000 2.280 203 G HA2 -0.405 3.552 3.960 -0.005 0.000 0.282 203 G HA3 -0.405 3.552 3.960 -0.005 0.000 0.282 203 G C 0.703 175.507 174.900 -0.160 0.000 1.000 203 G CA 0.929 45.979 45.100 -0.083 0.000 0.751 203 G HN 0.597 nan 8.290 nan 0.000 0.515 204 Q N -1.637 118.007 119.800 -0.261 0.000 2.172 204 Q HA 0.044 4.381 4.340 -0.005 0.000 0.200 204 Q C 0.346 175.958 176.000 -0.647 0.000 0.964 204 Q CA 0.969 56.459 55.803 -0.521 0.000 0.855 204 Q CB 0.101 28.368 28.738 -0.785 0.000 0.918 204 Q HN 0.721 nan 8.270 nan 0.000 0.444 205 Y N -0.781 119.471 120.300 -0.080 0.000 2.602 205 Y HA 0.407 4.953 4.550 -0.005 0.000 0.342 205 Y C -0.113 175.657 175.900 -0.216 0.000 1.029 205 Y CA -1.418 56.598 58.100 -0.140 0.000 1.080 205 Y CB 1.026 39.438 38.460 -0.080 0.000 1.284 205 Y HN -0.202 nan 8.280 nan 0.000 0.485 206 R N 0.629 120.991 120.500 -0.231 0.000 2.734 206 R HA 0.366 4.702 4.340 -0.005 0.000 0.266 206 R C -0.975 175.206 176.300 -0.198 0.000 1.044 206 R CA -0.016 55.828 56.100 -0.426 0.000 1.128 206 R CB 0.648 30.271 30.300 -1.127 0.000 1.010 206 R HN 0.701 nan 8.270 nan 0.000 0.461 207 C N 3.795 123.046 119.300 -0.081 0.000 2.817 207 C HA 0.254 4.711 4.460 -0.005 0.000 0.385 207 C C 0.829 175.773 174.990 -0.077 0.000 1.050 207 C CA -0.633 58.381 59.018 -0.008 0.000 1.245 207 C CB 0.045 27.791 27.740 0.009 0.000 1.706 207 C HN 0.982 nan 8.230 nan 0.000 0.488 208 L N 2.490 123.596 121.223 -0.195 0.000 2.249 208 L HA 0.354 4.690 4.340 -0.005 0.000 0.207 208 L C 0.813 177.471 176.870 -0.353 0.000 1.090 208 L CA 1.073 55.705 54.840 -0.347 0.000 0.802 208 L CB 0.001 41.636 42.059 -0.706 0.000 0.947 208 L HN 0.729 nan 8.230 nan 0.000 0.453 209 D N -2.454 117.674 120.400 -0.453 0.000 2.665 209 D HA 0.029 4.665 4.640 -0.005 0.000 0.287 209 D C 0.214 176.285 176.300 -0.382 0.000 1.266 209 D CA -0.595 53.116 54.000 -0.481 0.000 0.830 209 D CB 0.542 40.860 40.800 -0.802 0.000 1.356 209 D HN 0.048 nan 8.370 nan 0.000 0.437 210 W N 1.121 122.371 121.300 -0.083 0.000 2.331 210 W HA -0.093 4.564 4.660 -0.005 0.000 0.291 210 W C 1.194 177.779 176.519 0.109 0.000 1.214 210 W CA 0.843 58.221 57.345 0.055 0.000 1.228 210 W CB -0.947 28.595 29.460 0.136 0.000 1.135 210 W HN 0.532 nan 8.180 nan 0.000 0.537 211 W N -1.574 119.370 121.300 -0.593 0.000 3.290 211 W HA 0.325 4.982 4.660 -0.005 0.000 0.287 211 W C -0.230 176.191 176.519 -0.162 0.000 1.288 211 W CA -0.776 56.270 57.345 -0.498 0.000 1.725 211 W CB -1.542 27.281 29.460 -1.062 0.000 1.103 211 W HN -0.149 nan 8.180 nan 0.000 0.670 212 F N 2.437 121.986 119.950 -0.668 0.000 2.550 212 F HA 0.453 4.977 4.527 -0.005 0.000 0.348 212 F C -0.782 174.904 175.800 -0.191 0.000 1.219 212 F CA -0.414 57.296 58.000 -0.483 0.000 1.203 212 F CB 0.193 38.634 39.000 -0.931 0.000 1.436 212 F HN -0.327 nan 8.300 nan 0.000 0.541 213 C N 4.494 123.951 119.300 0.260 0.000 2.411 213 C HA 0.599 5.056 4.460 -0.005 0.000 0.330 213 C C -0.697 174.465 174.990 0.287 0.000 1.224 213 C CA -0.587 58.559 59.018 0.214 0.000 1.770 213 C CB 0.754 28.516 27.740 0.036 0.000 2.297 213 C HN 0.868 nan 8.230 nan 0.000 0.507 214 W N 2.637 123.976 121.300 0.065 0.000 3.062 214 W HA 0.730 5.387 4.660 -0.005 0.000 0.336 214 W C -1.360 175.218 176.519 0.097 0.000 1.224 214 W CA -0.859 56.519 57.345 0.055 0.000 1.159 214 W CB 0.875 30.425 29.460 0.150 0.000 1.454 214 W HN 0.711 nan 8.180 nan 0.000 0.569 215 D N -0.524 120.018 120.400 0.237 0.000 2.958 215 D HA 0.462 5.099 4.640 -0.005 0.000 0.306 215 D C -0.567 175.891 176.300 0.264 0.000 1.226 215 D CA -0.457 53.592 54.000 0.082 0.000 1.032 215 D CB 1.044 41.917 40.800 0.122 0.000 1.400 215 D HN 0.252 nan 8.370 nan 0.000 0.587 216 T N -2.595 112.059 114.554 0.166 0.000 3.466 216 T HA 0.437 4.784 4.350 -0.005 0.000 0.297 216 T C -2.022 172.770 174.700 0.152 0.000 1.640 216 T CA -0.915 61.315 62.100 0.218 0.000 1.631 216 T CB 0.677 69.668 68.868 0.204 0.000 0.928 216 T HN 0.267 nan 8.240 nan 0.000 0.688 217 P HA 0.346 nan 4.420 nan 0.000 0.251 217 P C 0.523 177.883 177.300 0.100 0.000 1.223 217 P CA -0.133 63.027 63.100 0.101 0.000 0.796 217 P CB 0.040 31.790 31.700 0.084 0.000 1.068 218 A N 1.101 124.007 122.820 0.145 0.000 2.401 218 A HA 0.439 4.756 4.320 -0.005 0.000 0.259 218 A C 0.797 178.452 177.584 0.120 0.000 1.103 218 A CA -0.196 51.933 52.037 0.154 0.000 0.789 218 A CB 0.000 19.179 19.000 0.297 0.000 1.035 218 A HN 0.299 nan 8.150 nan 0.000 0.491 219 S N 2.199 117.949 115.700 0.084 0.000 2.584 219 S HA 0.150 4.617 4.470 -0.005 0.000 0.270 219 S C 1.248 175.872 174.600 0.041 0.000 1.346 219 S CA 0.012 58.243 58.200 0.051 0.000 1.018 219 S CB 0.688 63.907 63.200 0.031 0.000 0.899 219 S HN 0.814 nan 8.310 nan 0.000 0.542 220 R N 0.706 121.216 120.500 0.017 0.000 2.103 220 R HA -0.175 4.162 4.340 -0.005 0.000 0.242 220 R C 1.037 177.321 176.300 -0.027 0.000 1.142 220 R CA 2.277 58.372 56.100 -0.009 0.000 0.960 220 R CB -0.638 29.654 30.300 -0.015 0.000 0.858 220 R HN 0.781 nan 8.270 nan 0.000 0.439 221 D N 0.267 120.655 120.400 -0.021 0.000 2.117 221 D HA -0.133 4.504 4.640 -0.005 0.000 0.197 221 D C 1.519 177.793 176.300 -0.043 0.000 0.987 221 D CA 1.146 55.124 54.000 -0.037 0.000 0.829 221 D CB -0.366 40.419 40.800 -0.025 0.000 0.961 221 D HN 0.227 nan 8.370 nan 0.000 0.460 222 D N -0.115 120.283 120.400 -0.004 0.000 2.097 222 D HA -0.089 4.548 4.640 -0.005 0.000 0.195 222 D C 2.272 178.592 176.300 0.034 0.000 0.989 222 D CA 0.455 54.471 54.000 0.027 0.000 0.827 222 D CB -0.207 40.640 40.800 0.078 0.000 0.966 222 D HN 0.035 nan 8.370 nan 0.000 0.456 223 V N 1.287 121.214 119.914 0.022 0.000 2.343 223 V HA -0.206 3.911 4.120 -0.005 0.000 0.247 223 V C 2.265 178.223 176.094 -0.227 0.000 1.051 223 V CA 1.596 63.824 62.300 -0.120 0.000 1.036 223 V CB -0.380 31.370 31.823 -0.122 0.000 0.654 223 V HN 0.215 nan 8.190 nan 0.000 0.451 224 E N -0.335 119.765 120.200 -0.166 0.000 2.106 224 E HA -0.249 4.098 4.350 -0.005 0.000 0.192 224 E C 2.238 178.686 176.600 -0.253 0.000 0.984 224 E CA 1.150 57.438 56.400 -0.187 0.000 0.806 224 E CB -0.079 29.544 29.700 -0.129 0.000 0.750 224 E HN 0.692 nan 8.360 nan 0.000 0.458 225 E N 0.832 120.874 120.200 -0.264 0.000 2.058 225 E HA -0.231 4.116 4.350 -0.005 0.000 0.194 225 E C 2.042 178.148 176.600 -0.823 0.000 0.997 225 E CA 1.159 57.301 56.400 -0.430 0.000 0.801 225 E CB -0.053 29.463 29.700 -0.306 0.000 0.746 225 E HN 0.209 nan 8.360 nan 0.000 0.450 226 A N 1.199 123.671 122.820 -0.579 0.000 1.902 226 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 226 A C 2.178 179.510 177.584 -0.420 0.000 1.181 226 A CA 1.253 52.985 52.037 -0.508 0.000 0.623 226 A CB -0.448 18.477 19.000 -0.126 0.000 0.818 226 A HN 0.160 nan 8.150 nan 0.000 0.443 227 R N -0.867 119.406 120.500 -0.379 0.000 2.091 227 R HA -0.158 4.179 4.340 -0.005 0.000 0.238 227 R C 2.484 178.655 176.300 -0.216 0.000 1.136 227 R CA 1.594 57.529 56.100 -0.275 0.000 0.959 227 R CB -0.372 29.777 30.300 -0.251 0.000 0.856 227 R HN 0.615 nan 8.270 nan 0.000 0.437 228 R N 0.234 120.573 120.500 -0.268 0.000 2.117 228 R HA -0.197 4.140 4.340 -0.005 0.000 0.243 228 R C 1.969 178.221 176.300 -0.080 0.000 1.143 228 R CA 1.758 57.744 56.100 -0.190 0.000 0.968 228 R CB -0.324 29.841 30.300 -0.225 0.000 0.863 228 R HN 0.376 nan 8.270 nan 0.000 0.444 229 Y N 0.282 120.519 120.300 -0.105 0.000 2.181 229 Y HA -0.215 4.332 4.550 -0.005 0.000 0.288 229 Y C 2.328 178.170 175.900 -0.096 0.000 1.146 229 Y CA 0.641 58.673 58.100 -0.114 0.000 1.164 229 Y CB -0.144 38.239 38.460 -0.128 0.000 0.982 229 Y HN 0.056 nan 8.280 nan 0.000 0.515 230 L N -0.317 120.947 121.223 0.067 0.000 2.093 230 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 230 L C 2.564 179.424 176.870 -0.016 0.000 1.085 230 L CA 1.095 55.940 54.840 0.008 0.000 0.755 230 L CB -0.468 41.576 42.059 -0.025 0.000 0.904 230 L HN 0.157 nan 8.230 nan 0.000 0.435 231 R N -0.027 120.452 120.500 -0.035 0.000 2.096 231 R HA -0.173 4.164 4.340 -0.005 0.000 0.235 231 R C 2.488 178.775 176.300 -0.021 0.000 1.127 231 R CA 1.337 57.414 56.100 -0.038 0.000 0.968 231 R CB -0.133 30.134 30.300 -0.056 0.000 0.861 231 R HN 0.219 nan 8.270 nan 0.000 0.440 232 R N -0.011 120.484 120.500 -0.009 0.000 2.066 232 R HA -0.081 4.255 4.340 -0.005 0.000 0.232 232 R C 2.072 178.366 176.300 -0.012 0.000 1.131 232 R CA 1.464 57.560 56.100 -0.006 0.000 0.955 232 R CB -0.271 30.032 30.300 0.006 0.000 0.851 232 R HN 0.222 nan 8.270 nan 0.000 0.432 233 A N 0.807 123.620 122.820 -0.012 0.000 1.917 233 A HA -0.160 4.157 4.320 -0.005 0.000 0.219 233 A C 2.305 179.881 177.584 -0.013 0.000 1.182 233 A CA 1.914 53.940 52.037 -0.019 0.000 0.633 233 A CB -0.799 18.189 19.000 -0.019 0.000 0.819 233 A HN 0.561 nan 8.150 nan 0.000 0.448 234 A N -1.007 121.805 122.820 -0.013 0.000 2.119 234 A HA 0.095 4.412 4.320 -0.005 0.000 0.216 234 A C 0.990 178.569 177.584 -0.009 0.000 1.152 234 A CA 0.261 52.291 52.037 -0.012 0.000 0.708 234 A CB -0.124 18.866 19.000 -0.017 0.000 0.805 234 A HN 0.580 nan 8.150 nan 0.000 0.460 235 E N 0.785 120.979 120.200 -0.009 0.000 2.194 235 E HA 0.161 4.508 4.350 -0.005 0.000 0.284 235 E C -0.424 176.176 176.600 -0.000 0.000 1.035 235 E CA -0.405 55.991 56.400 -0.006 0.000 0.836 235 E CB 0.669 30.364 29.700 -0.008 0.000 1.070 235 E HN 0.278 nan 8.360 nan 0.000 0.401 236 K N 5.643 126.045 120.400 0.003 0.000 2.419 236 K HA 0.060 4.377 4.320 -0.005 0.000 0.282 236 K C -1.956 174.652 176.600 0.013 0.000 1.056 236 K CA -1.169 55.125 56.287 0.011 0.000 1.035 236 K CB 0.318 32.825 32.500 0.011 0.000 0.921 236 K HN 0.262 nan 8.250 nan 0.000 0.472 237 P HA -0.021 nan 4.420 nan 0.000 0.268 237 P C -0.205 177.108 177.300 0.021 0.000 1.205 237 P CA -0.075 63.037 63.100 0.020 0.000 0.771 237 P CB 1.416 33.134 31.700 0.030 0.000 0.858 238 A N 3.412 126.240 122.820 0.013 0.000 1.897 238 A HA -0.051 4.266 4.320 -0.005 0.000 0.215 238 A C 1.108 178.697 177.584 0.007 0.000 1.181 238 A CA 1.348 53.390 52.037 0.009 0.000 0.620 238 A CB -0.234 18.767 19.000 0.002 0.000 0.821 238 A HN 0.465 nan 8.150 nan 0.000 0.443 239 K N 0.773 121.176 120.400 0.006 0.000 2.579 239 K HA 0.475 4.791 4.320 -0.005 0.000 0.250 239 K C -1.386 175.216 176.600 0.003 0.000 0.952 239 K CA -0.317 55.965 56.287 -0.008 0.000 0.857 239 K CB 1.033 33.520 32.500 -0.020 0.000 1.123 239 K HN 0.311 nan 8.250 nan 0.000 0.433 240 L N 5.197 126.427 121.223 0.012 0.000 2.416 240 L HA 0.150 4.487 4.340 -0.005 0.000 0.272 240 L C 1.711 178.572 176.870 -0.014 0.000 1.161 240 L CA -0.153 54.727 54.840 0.067 0.000 0.845 240 L CB 0.563 42.772 42.059 0.249 0.000 1.119 240 L HN 0.544 nan 8.230 nan 0.000 0.464 241 L N 2.666 123.930 121.223 0.068 0.000 2.395 241 L HA -0.183 4.154 4.340 -0.005 0.000 0.218 241 L C 2.087 178.990 176.870 0.056 0.000 1.130 241 L CA 0.717 55.580 54.840 0.038 0.000 0.826 241 L CB -0.303 41.795 42.059 0.066 0.000 0.941 241 L HN 0.720 nan 8.230 nan 0.000 0.451 242 Y N -0.569 119.759 120.300 0.045 0.000 2.352 242 Y HA -0.149 4.398 4.550 -0.005 0.000 0.292 242 Y C 2.081 178.004 175.900 0.038 0.000 1.136 242 Y CA 0.868 59.000 58.100 0.053 0.000 1.227 242 Y CB -0.569 37.929 38.460 0.064 0.000 0.991 242 Y HN 0.114 nan 8.280 nan 0.000 0.545 243 E N 0.639 120.234 120.200 -1.008 0.000 2.085 243 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 243 E C 1.551 177.961 176.600 -0.318 0.000 0.994 243 E CA 1.631 57.540 56.400 -0.818 0.000 0.801 243 E CB -0.053 29.268 29.700 -0.632 0.000 0.743 243 E HN 0.673 nan 8.360 nan 0.000 0.453 244 E N -0.466 119.610 120.200 -0.207 0.000 2.465 244 E HA 0.215 4.562 4.350 -0.005 0.000 0.195 244 E C -0.452 176.105 176.600 -0.072 0.000 1.028 244 E CA -0.340 55.993 56.400 -0.112 0.000 0.899 244 E CB 0.529 30.174 29.700 -0.091 0.000 1.032 244 E HN 0.173 nan 8.360 nan 0.000 0.468 245 A N 0.000 122.791 122.820 -0.048 0.000 2.254 245 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 245 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 245 A CB 0.000 19.036 19.000 0.060 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486