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 1ye6_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIPDIKLSSG HLMPSIGFGC WKLANATAGE QVYQAIKAGY RLFDGAEDYG DATA SEQUENCE NEKEVGDGVK RAIDEGLVKR EEIFLTSKLW NNYHDPKNVE TALNKTLADL DATA SEQUENCE KVDYVDLFLI HFPIAFKFVP IEEKYPPGFY CGDGNNFVYE DVPILETWKA DATA SEQUENCE LEKLVAAGKI KSIGVSNFPG ALLLDLLRGA TIKPAVLQVE HHPYLQQPKL DATA SEQUENCE IEFAQKAGVT ITAYSSFGPQ SFVEMNQGRA LNTPTLFAHD TIKAIAAKYN DATA SEQUENCE KTPAEVLLRW AAQRGIAVIP RSNLPERLVQ NRSFNTFDLT KEDFEEIAKL DATA SEQUENCE DIGLRFNDPW DWDNIPIFV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.529 174.600 -0.118 0.000 1.055 4 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 4 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 5 I N 4.290 124.784 120.570 -0.127 0.000 2.347 5 I HA 0.284 4.454 4.170 0.000 0.000 0.294 5 I C -2.388 173.669 176.117 -0.100 0.000 1.090 5 I CA -1.706 59.508 61.300 -0.144 0.000 1.314 5 I CB 0.788 38.693 38.000 -0.159 0.000 1.423 5 I HN 0.219 nan 8.210 nan 0.000 0.503 6 P HA 0.029 nan 4.420 nan 0.000 0.266 6 P C -0.794 176.473 177.300 -0.056 0.000 1.195 6 P CA 0.064 63.123 63.100 -0.067 0.000 0.768 6 P CB 0.555 32.215 31.700 -0.067 0.000 0.838 7 D N 1.623 121.999 120.400 -0.040 0.000 2.268 7 D HA 0.431 5.071 4.640 0.000 0.000 0.249 7 D C 0.049 176.329 176.300 -0.032 0.000 1.008 7 D CA -0.084 53.897 54.000 -0.032 0.000 0.939 7 D CB 1.403 42.200 40.800 -0.005 0.000 1.170 7 D HN 0.187 nan 8.370 nan 0.000 0.468 8 I N 1.227 121.775 120.570 -0.036 0.000 2.418 8 I HA 0.161 4.331 4.170 0.000 0.000 0.287 8 I C 0.257 176.371 176.117 -0.005 0.000 1.008 8 I CA -0.765 60.516 61.300 -0.032 0.000 1.104 8 I CB 1.948 39.918 38.000 -0.050 0.000 1.264 8 I HN -0.033 nan 8.210 nan 0.000 0.438 9 K N 7.376 127.776 120.400 -0.000 0.000 2.310 9 K HA 0.412 4.732 4.320 0.000 0.000 0.290 9 K C -0.553 176.058 176.600 0.019 0.000 1.077 9 K CA -0.389 55.909 56.287 0.018 0.000 0.922 9 K CB 0.558 33.060 32.500 0.002 0.000 1.057 9 K HN 0.554 nan 8.250 nan 0.000 0.479 10 L N 2.601 123.857 121.223 0.056 0.000 2.475 10 L HA 0.024 4.364 4.340 0.000 0.000 0.253 10 L C 1.874 178.765 176.870 0.036 0.000 1.198 10 L CA -0.175 54.700 54.840 0.059 0.000 0.814 10 L CB 1.063 43.201 42.059 0.131 0.000 1.134 10 L HN 0.818 nan 8.230 nan 0.000 0.478 11 S N -1.316 114.402 115.700 0.030 0.000 2.442 11 S HA -0.162 4.308 4.470 0.000 0.000 0.236 11 S C 1.666 176.277 174.600 0.017 0.000 1.007 11 S CA 0.992 59.200 58.200 0.013 0.000 0.965 11 S CB -0.480 62.728 63.200 0.013 0.000 0.773 11 S HN 0.791 nan 8.310 nan 0.000 0.504 12 S N 0.396 116.126 115.700 0.049 0.000 2.522 12 S HA 0.408 4.878 4.470 0.000 0.000 0.227 12 S C 1.709 176.239 174.600 -0.116 0.000 0.986 12 S CA 0.575 58.794 58.200 0.032 0.000 0.929 12 S CB -0.603 62.695 63.200 0.164 0.000 0.769 12 S HN 1.416 nan 8.310 nan 0.000 0.529 13 G N 0.624 109.364 108.800 -0.101 0.000 2.213 13 G HA2 -0.188 3.772 3.960 0.000 0.000 0.236 13 G HA3 -0.188 3.772 3.960 0.000 0.000 0.236 13 G C -0.025 174.755 174.900 -0.200 0.000 0.991 13 G CA 0.047 45.038 45.100 -0.182 0.000 0.629 13 G HN 0.640 nan 8.290 nan 0.000 0.517 14 H N 0.287 119.394 119.070 0.062 0.000 2.481 14 H HA 0.573 5.129 4.556 0.000 0.000 0.339 14 H C 0.831 176.239 175.328 0.133 0.000 1.131 14 H CA -0.189 55.917 56.048 0.097 0.000 1.301 14 H CB 1.145 30.979 29.762 0.120 0.000 1.476 14 H HN 0.194 nan 8.280 nan 0.000 0.529 15 L N 2.637 124.026 121.223 0.276 0.000 2.375 15 L HA 0.362 4.702 4.340 0.000 0.000 0.271 15 L C 0.446 177.458 176.870 0.238 0.000 1.107 15 L CA -0.181 54.772 54.840 0.188 0.000 0.806 15 L CB 0.780 42.919 42.059 0.132 0.000 1.146 15 L HN 0.372 nan 8.230 nan 0.000 0.447 16 M N 4.155 123.772 119.600 0.029 0.000 2.213 16 M HA 0.449 4.929 4.480 0.000 0.000 0.286 16 M C -2.669 173.479 176.300 -0.253 0.000 1.008 16 M CA -1.644 53.466 55.300 -0.317 0.000 0.937 16 M CB 2.737 35.044 32.600 -0.488 0.000 1.600 16 M HN 0.157 nan 8.290 nan 0.000 0.450 17 P HA 0.042 nan 4.420 nan 0.000 0.265 17 P C 0.071 177.289 177.300 -0.136 0.000 1.193 17 P CA 0.173 63.190 63.100 -0.138 0.000 0.765 17 P CB 0.724 32.367 31.700 -0.095 0.000 0.823 18 S N 2.846 118.499 115.700 -0.079 0.000 2.515 18 S HA 0.044 4.514 4.470 0.000 0.000 0.231 18 S C 0.659 175.272 174.600 0.022 0.000 0.987 18 S CA 0.561 58.738 58.200 -0.038 0.000 0.936 18 S CB -0.487 62.699 63.200 -0.023 0.000 0.766 18 S HN 0.341 nan 8.310 nan 0.000 0.528 19 I N 1.134 121.712 120.570 0.013 0.000 2.466 19 I HA 0.655 4.825 4.170 0.000 0.000 0.289 19 I C 0.395 176.574 176.117 0.104 0.000 1.026 19 I CA -0.777 60.580 61.300 0.096 0.000 1.078 19 I CB 2.027 40.062 38.000 0.058 0.000 1.249 19 I HN 0.241 nan 8.210 nan 0.000 0.429 20 G N 4.340 113.256 108.800 0.194 0.000 3.015 20 G HA2 0.636 4.596 3.960 0.000 0.000 0.281 20 G HA3 0.636 4.596 3.960 0.000 0.000 0.281 20 G C -1.988 173.079 174.900 0.280 0.000 1.386 20 G CA -0.485 44.739 45.100 0.205 0.000 0.959 20 G HN 0.330 nan 8.290 nan 0.000 0.522 21 F N 1.167 121.025 119.950 -0.153 0.000 2.402 21 F HA 0.622 5.149 4.527 0.000 0.000 0.355 21 F C 0.606 176.382 175.800 -0.039 0.000 1.123 21 F CA -0.763 57.065 58.000 -0.287 0.000 1.021 21 F CB 1.334 39.950 39.000 -0.640 0.000 1.160 21 F HN 0.589 nan 8.300 nan 0.000 0.451 22 G N 3.988 112.586 108.800 -0.338 0.000 2.403 22 G HA2 0.273 4.233 3.960 0.000 0.000 0.259 22 G HA3 0.273 4.233 3.960 0.000 0.000 0.259 22 G C -0.176 174.609 174.900 -0.192 0.000 1.244 22 G CA -0.464 44.552 45.100 -0.140 0.000 0.849 22 G HN 0.931 nan 8.290 nan 0.000 0.532 23 C N 2.433 121.792 119.300 0.099 0.000 3.000 23 C HA 0.195 4.655 4.460 0.000 0.000 0.286 23 C C 0.376 175.337 174.990 -0.048 0.000 1.343 23 C CA -1.281 57.826 59.018 0.149 0.000 1.742 23 C CB -1.488 26.488 27.740 0.393 0.000 2.200 23 C HN 0.731 nan 8.230 nan 0.000 0.621 24 W N 2.501 123.462 121.300 -0.565 0.000 2.266 24 W HA 0.376 5.037 4.660 0.000 0.000 0.317 24 W C 0.711 176.938 176.519 -0.487 0.000 1.310 24 W CA -0.520 56.212 57.345 -1.023 0.000 1.207 24 W CB 0.057 28.940 29.460 -0.962 0.000 1.199 24 W HN 0.362 nan 8.180 nan 0.000 0.544 25 K N 3.634 123.707 120.400 -0.546 0.000 3.117 25 K HA -0.267 4.053 4.320 0.000 0.000 0.269 25 K C -0.590 175.840 176.600 -0.283 0.000 1.098 25 K CA 0.450 56.418 56.287 -0.533 0.000 0.785 25 K CB -1.848 30.122 32.500 -0.883 0.000 1.242 25 K HN 0.422 nan 8.250 nan 0.000 0.491 26 L N 0.835 121.971 121.223 -0.145 0.000 2.272 26 L HA 0.440 4.780 4.340 0.000 0.000 0.284 26 L C 0.354 177.218 176.870 -0.010 0.000 1.045 26 L CA 0.022 54.837 54.840 -0.041 0.000 0.842 26 L CB 0.709 42.804 42.059 0.060 0.000 1.224 26 L HN 0.238 nan 8.230 nan 0.000 0.430 27 A N 3.952 126.755 122.820 -0.029 0.000 2.603 27 A HA -0.040 4.280 4.320 0.000 0.000 0.235 27 A C 1.061 178.653 177.584 0.013 0.000 1.035 27 A CA 0.518 52.544 52.037 -0.018 0.000 0.755 27 A CB -0.126 18.859 19.000 -0.025 0.000 0.954 27 A HN 0.920 nan 8.150 nan 0.000 0.511 28 N N 2.077 120.783 118.700 0.011 0.000 2.120 28 N HA -0.114 4.626 4.740 0.000 0.000 0.188 28 N C 1.940 177.461 175.510 0.018 0.000 1.024 28 N CA 1.936 54.999 53.050 0.022 0.000 0.852 28 N CB -0.357 38.140 38.487 0.017 0.000 1.003 28 N HN 0.802 nan 8.380 nan 0.000 0.424 29 A N -0.089 122.735 122.820 0.007 0.000 1.940 29 A HA -0.141 4.179 4.320 0.000 0.000 0.219 29 A C 1.980 179.570 177.584 0.009 0.000 1.176 29 A CA 2.201 54.240 52.037 0.004 0.000 0.631 29 A CB -0.811 18.188 19.000 -0.003 0.000 0.814 29 A HN 0.488 nan 8.150 nan 0.000 0.446 30 T N -4.757 109.808 114.554 0.018 0.000 3.091 30 T HA 0.587 4.937 4.350 0.000 0.000 0.277 30 T C 1.470 176.200 174.700 0.051 0.000 0.996 30 T CA 0.793 62.910 62.100 0.029 0.000 0.897 30 T CB 0.315 69.200 68.868 0.030 0.000 1.109 30 T HN 0.472 nan 8.240 nan 0.000 0.534 31 A N 2.010 124.863 122.820 0.056 0.000 1.908 31 A HA 0.211 4.531 4.320 0.000 0.000 0.218 31 A C 2.488 180.114 177.584 0.070 0.000 1.181 31 A CA 1.859 53.948 52.037 0.088 0.000 0.627 31 A CB -1.564 17.490 19.000 0.089 0.000 0.818 31 A HN 0.604 nan 8.150 nan 0.000 0.445 32 G N -0.459 108.362 108.800 0.035 0.000 2.459 32 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 32 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 32 G C 1.462 176.383 174.900 0.034 0.000 1.183 32 G CA 1.433 46.539 45.100 0.011 0.000 0.776 32 G HN 0.579 nan 8.290 nan 0.000 0.552 33 E N 0.702 120.926 120.200 0.041 0.000 2.058 33 E HA -0.157 4.193 4.350 0.000 0.000 0.194 33 E C 2.577 179.250 176.600 0.122 0.000 0.997 33 E CA 1.679 58.128 56.400 0.082 0.000 0.801 33 E CB -0.392 29.340 29.700 0.054 0.000 0.746 33 E HN 0.611 nan 8.360 nan 0.000 0.450 34 Q N -0.481 119.373 119.800 0.089 0.000 2.084 34 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 34 Q C 2.331 178.296 176.000 -0.058 0.000 0.978 34 Q CA 1.649 57.501 55.803 0.082 0.000 0.844 34 Q CB -0.059 28.790 28.738 0.185 0.000 0.898 34 Q HN 0.227 nan 8.270 nan 0.000 0.426 35 V N 0.259 120.136 119.914 -0.061 0.000 2.343 35 V HA -0.270 3.850 4.120 0.000 0.000 0.247 35 V C 1.941 177.942 176.094 -0.155 0.000 1.051 35 V CA 1.839 64.008 62.300 -0.219 0.000 1.036 35 V CB -0.674 31.000 31.823 -0.247 0.000 0.654 35 V HN 0.386 nan 8.190 nan 0.000 0.451 36 Y N 1.103 121.314 120.300 -0.148 0.000 2.114 36 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 36 Y C 2.698 178.570 175.900 -0.046 0.000 1.143 36 Y CA 1.880 59.925 58.100 -0.092 0.000 1.135 36 Y CB -0.336 38.087 38.460 -0.062 0.000 0.980 36 Y HN 0.193 nan 8.280 nan 0.000 0.499 37 Q N 0.392 120.136 119.800 -0.093 0.000 2.096 37 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 37 Q C 2.583 178.506 176.000 -0.128 0.000 0.982 37 Q CA 1.585 57.304 55.803 -0.141 0.000 0.850 37 Q CB -1.077 27.664 28.738 0.005 0.000 0.901 37 Q HN 0.643 nan 8.270 nan 0.000 0.422 38 A N 0.855 123.576 122.820 -0.165 0.000 1.940 38 A HA -0.162 4.158 4.320 0.000 0.000 0.219 38 A C 2.183 179.835 177.584 0.115 0.000 1.176 38 A CA 1.221 53.172 52.037 -0.142 0.000 0.631 38 A CB -0.677 17.881 19.000 -0.737 0.000 0.814 38 A HN 0.336 nan 8.150 nan 0.000 0.446 39 I N -0.705 119.910 120.570 0.075 0.000 2.252 39 I HA -0.255 3.915 4.170 0.000 0.000 0.245 39 I C 2.363 178.465 176.117 -0.026 0.000 1.102 39 I CA 1.520 62.881 61.300 0.102 0.000 1.385 39 I CB -0.318 37.696 38.000 0.023 0.000 1.064 39 I HN 0.315 nan 8.210 nan 0.000 0.414 40 K N 0.920 121.214 120.400 -0.176 0.000 2.211 40 K HA -0.070 4.250 4.320 0.000 0.000 0.203 40 K C 1.929 178.499 176.600 -0.050 0.000 1.050 40 K CA 1.295 57.480 56.287 -0.169 0.000 0.945 40 K CB -0.137 32.193 32.500 -0.285 0.000 0.732 40 K HN 0.281 nan 8.250 nan 0.000 0.451 41 A N 0.170 122.999 122.820 0.015 0.000 2.238 41 A HA 0.190 4.510 4.320 0.000 0.000 0.208 41 A C 1.418 179.028 177.584 0.043 0.000 1.177 41 A CA 0.951 53.032 52.037 0.073 0.000 0.804 41 A CB -0.184 18.924 19.000 0.180 0.000 0.823 41 A HN 0.426 nan 8.150 nan 0.000 0.482 42 G N -2.453 106.366 108.800 0.030 0.000 2.238 42 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 42 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 42 G C 0.059 174.916 174.900 -0.072 0.000 0.996 42 G CA -0.052 45.021 45.100 -0.046 0.000 0.632 42 G HN 0.354 nan 8.290 nan 0.000 0.503 43 Y N 0.994 121.287 120.300 -0.012 0.000 2.497 43 Y HA 0.508 5.058 4.550 0.000 0.000 0.334 43 Y C 1.857 177.751 175.900 -0.009 0.000 1.199 43 Y CA 0.397 58.451 58.100 -0.076 0.000 1.425 43 Y CB 0.628 38.959 38.460 -0.216 0.000 1.291 43 Y HN 0.023 nan 8.280 nan 0.000 0.562 44 R N 1.694 122.250 120.500 0.094 0.000 2.513 44 R HA 0.229 4.569 4.340 0.000 0.000 0.245 44 R C -0.685 175.774 176.300 0.266 0.000 0.908 44 R CA -0.138 56.098 56.100 0.227 0.000 1.023 44 R CB 0.331 30.727 30.300 0.160 0.000 1.338 44 R HN 0.611 nan 8.270 nan 0.000 0.575 45 L N 1.092 122.333 121.223 0.029 0.000 2.307 45 L HA 0.542 4.883 4.340 0.000 0.000 0.284 45 L C -1.408 175.356 176.870 -0.178 0.000 1.023 45 L CA -0.618 54.296 54.840 0.123 0.000 0.810 45 L CB 0.875 42.943 42.059 0.014 0.000 1.231 45 L HN -0.224 nan 8.230 nan 0.000 0.423 46 F N 2.697 122.840 119.950 0.321 0.000 2.507 46 F HA 0.272 4.799 4.527 0.000 0.000 0.328 46 F C -0.260 175.723 175.800 0.304 0.000 1.136 46 F CA -0.805 57.389 58.000 0.323 0.000 0.930 46 F CB 1.567 40.729 39.000 0.270 0.000 1.166 46 F HN 0.434 nan 8.300 nan 0.000 0.436 47 D N 2.516 123.139 120.400 0.370 0.000 2.411 47 D HA 0.507 5.147 4.640 0.000 0.000 0.225 47 D C 0.246 176.774 176.300 0.381 0.000 1.156 47 D CA 0.144 54.335 54.000 0.318 0.000 0.874 47 D CB 0.549 41.492 40.800 0.239 0.000 1.034 47 D HN 0.678 nan 8.370 nan 0.000 0.502 48 G N 1.865 110.862 108.800 0.329 0.000 3.016 48 G HA2 0.850 4.810 3.960 0.000 0.000 0.270 48 G HA3 0.850 4.810 3.960 0.000 0.000 0.270 48 G C -1.240 173.641 174.900 -0.032 0.000 1.352 48 G CA -0.563 44.729 45.100 0.319 0.000 1.060 48 G HN 0.704 nan 8.290 nan 0.000 0.538 49 A N -1.476 121.192 122.820 -0.252 0.000 2.583 49 A HA 0.558 4.878 4.320 0.000 0.000 0.298 49 A C 0.351 177.808 177.584 -0.210 0.000 1.055 49 A CA -0.167 51.580 52.037 -0.483 0.000 0.714 49 A CB 0.651 18.865 19.000 -1.310 0.000 1.277 49 A HN 0.589 nan 8.150 nan 0.000 0.406 50 E N 0.705 120.933 120.200 0.045 0.000 2.085 50 E HA -0.255 4.095 4.350 0.000 0.000 0.194 50 E C 0.923 177.465 176.600 -0.096 0.000 0.994 50 E CA 1.751 58.245 56.400 0.156 0.000 0.801 50 E CB 0.025 29.986 29.700 0.435 0.000 0.743 50 E HN 0.814 nan 8.360 nan 0.000 0.453 51 D N -0.170 120.102 120.400 -0.213 0.000 2.218 51 D HA -0.177 4.463 4.640 0.000 0.000 0.204 51 D C 1.282 177.481 176.300 -0.168 0.000 0.976 51 D CA 0.817 54.506 54.000 -0.518 0.000 0.853 51 D CB -0.001 40.209 40.800 -0.983 0.000 0.939 51 D HN 0.171 nan 8.370 nan 0.000 0.481 52 Y N -0.014 120.250 120.300 -0.060 0.000 2.497 52 Y HA 0.164 4.714 4.550 0.000 0.000 0.292 52 Y C 2.259 178.150 175.900 -0.014 0.000 1.137 52 Y CA 0.658 58.783 58.100 0.042 0.000 1.285 52 Y CB -0.914 37.634 38.460 0.146 0.000 0.991 52 Y HN 0.083 nan 8.280 nan 0.000 0.556 53 G N 1.334 110.169 108.800 0.057 0.000 2.233 53 G HA2 -0.376 3.584 3.960 0.000 0.000 0.270 53 G HA3 -0.376 3.584 3.960 0.000 0.000 0.270 53 G C 0.370 175.316 174.900 0.077 0.000 1.011 53 G CA 0.773 45.870 45.100 -0.006 0.000 0.762 53 G HN 0.568 nan 8.290 nan 0.000 0.511 54 N N -1.126 117.658 118.700 0.141 0.000 2.305 54 N HA 0.153 4.893 4.740 0.000 0.000 0.248 54 N C 0.917 176.511 175.510 0.140 0.000 1.290 54 N CA 0.325 53.453 53.050 0.131 0.000 0.873 54 N CB 0.146 38.715 38.487 0.136 0.000 1.261 54 N HN 0.402 nan 8.380 nan 0.000 0.504 55 E N 0.795 121.085 120.200 0.151 0.000 2.204 55 E HA -0.162 4.188 4.350 0.000 0.000 0.194 55 E C 1.315 177.966 176.600 0.085 0.000 0.989 55 E CA 0.727 57.206 56.400 0.132 0.000 0.824 55 E CB 0.222 30.010 29.700 0.147 0.000 0.756 55 E HN 0.478 nan 8.360 nan 0.000 0.477 56 K N 1.206 121.655 120.400 0.081 0.000 2.057 56 K HA -0.186 4.134 4.320 0.000 0.000 0.206 56 K C 1.778 178.395 176.600 0.027 0.000 1.050 56 K CA 1.329 57.644 56.287 0.045 0.000 0.935 56 K CB 0.197 32.726 32.500 0.048 0.000 0.715 56 K HN -0.101 nan 8.250 nan 0.000 0.439 57 E N 0.347 120.571 120.200 0.040 0.000 2.047 57 E HA -0.136 4.215 4.350 0.000 0.000 0.191 57 E C 1.943 178.552 176.600 0.015 0.000 0.987 57 E CA 1.139 57.555 56.400 0.026 0.000 0.799 57 E CB -0.291 29.434 29.700 0.041 0.000 0.752 57 E HN 0.045 nan 8.360 nan 0.000 0.449 58 V N 0.776 120.713 119.914 0.038 0.000 2.282 58 V HA -0.279 3.841 4.120 0.000 0.000 0.249 58 V C 2.248 178.304 176.094 -0.063 0.000 1.057 58 V CA 2.160 64.464 62.300 0.006 0.000 1.032 58 V CB -1.197 30.671 31.823 0.075 0.000 0.645 58 V HN 0.467 nan 8.190 nan 0.000 0.447 59 G N -0.552 108.228 108.800 -0.033 0.000 2.440 59 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 59 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 59 G C 1.263 176.124 174.900 -0.065 0.000 1.154 59 G CA 1.063 46.129 45.100 -0.057 0.000 0.767 59 G HN 0.514 nan 8.290 nan 0.000 0.552 60 D N 0.715 121.087 120.400 -0.046 0.000 2.123 60 D HA -0.089 4.551 4.640 0.000 0.000 0.196 60 D C 2.658 178.922 176.300 -0.060 0.000 0.992 60 D CA 1.359 55.330 54.000 -0.049 0.000 0.833 60 D CB -0.736 40.042 40.800 -0.037 0.000 0.954 60 D HN 0.326 nan 8.370 nan 0.000 0.455 61 G N 0.737 109.498 108.800 -0.065 0.000 2.418 61 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 61 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 61 G C 1.898 176.757 174.900 -0.068 0.000 1.158 61 G CA 0.762 45.830 45.100 -0.053 0.000 0.771 61 G HN 0.235 nan 8.290 nan 0.000 0.545 62 V N 0.862 120.683 119.914 -0.154 0.000 2.307 62 V HA -0.140 3.980 4.120 0.000 0.000 0.245 62 V C 2.646 178.701 176.094 -0.065 0.000 1.045 62 V CA 2.226 64.434 62.300 -0.154 0.000 1.024 62 V CB -0.430 31.276 31.823 -0.195 0.000 0.651 62 V HN 0.444 nan 8.190 nan 0.000 0.449 63 K N 0.300 120.662 120.400 -0.062 0.000 2.103 63 K HA -0.238 4.082 4.320 0.000 0.000 0.207 63 K C 2.395 178.981 176.600 -0.023 0.000 1.048 63 K CA 1.711 57.972 56.287 -0.044 0.000 0.930 63 K CB -0.173 32.297 32.500 -0.050 0.000 0.716 63 K HN 0.335 nan 8.250 nan 0.000 0.444 64 R N 0.098 120.584 120.500 -0.024 0.000 2.073 64 R HA -0.119 4.221 4.340 0.000 0.000 0.234 64 R C 2.125 178.468 176.300 0.072 0.000 1.134 64 R CA 1.443 57.523 56.100 -0.033 0.000 0.952 64 R CB -0.335 29.881 30.300 -0.139 0.000 0.850 64 R HN 0.276 nan 8.270 nan 0.000 0.433 65 A N 0.966 123.889 122.820 0.172 0.000 1.933 65 A HA -0.110 4.210 4.320 0.000 0.000 0.218 65 A C 2.145 179.786 177.584 0.095 0.000 1.175 65 A CA 1.245 53.405 52.037 0.206 0.000 0.628 65 A CB -0.408 18.665 19.000 0.122 0.000 0.814 65 A HN 0.370 nan 8.150 nan 0.000 0.444 66 I N -0.234 120.363 120.570 0.046 0.000 2.202 66 I HA -0.195 3.975 4.170 0.000 0.000 0.242 66 I C 1.635 177.766 176.117 0.024 0.000 1.091 66 I CA 1.369 62.684 61.300 0.025 0.000 1.368 66 I CB -0.461 37.540 38.000 0.001 0.000 1.058 66 I HN 0.222 nan 8.210 nan 0.000 0.410 67 D N 0.818 121.227 120.400 0.015 0.000 2.221 67 D HA -0.179 4.461 4.640 0.000 0.000 0.204 67 D C 1.849 178.160 176.300 0.019 0.000 0.982 67 D CA 1.121 55.125 54.000 0.007 0.000 0.857 67 D CB -0.170 40.624 40.800 -0.011 0.000 0.934 67 D HN 0.444 nan 8.370 nan 0.000 0.475 68 E N -0.641 119.585 120.200 0.043 0.000 2.478 68 E HA 0.155 4.505 4.350 0.000 0.000 0.194 68 E C 1.156 177.786 176.600 0.050 0.000 1.045 68 E CA 0.348 56.782 56.400 0.056 0.000 0.868 68 E CB 0.343 30.110 29.700 0.112 0.000 0.885 68 E HN 0.258 nan 8.360 nan 0.000 0.505 69 G N 1.117 109.943 108.800 0.043 0.000 2.136 69 G HA2 -0.292 3.668 3.960 0.000 0.000 0.242 69 G HA3 -0.292 3.668 3.960 0.000 0.000 0.242 69 G C 0.783 175.706 174.900 0.038 0.000 0.989 69 G CA 0.289 45.410 45.100 0.034 0.000 0.682 69 G HN 0.252 nan 8.290 nan 0.000 0.522 70 L N -0.773 120.479 121.223 0.048 0.000 2.156 70 L HA 0.262 4.602 4.340 0.000 0.000 0.208 70 L C 1.525 178.415 176.870 0.033 0.000 1.095 70 L CA 1.673 56.536 54.840 0.037 0.000 0.770 70 L CB -0.290 41.790 42.059 0.035 0.000 0.914 70 L HN 0.621 nan 8.230 nan 0.000 0.439 71 V N -4.559 115.378 119.914 0.039 0.000 3.232 71 V HA 0.465 4.585 4.120 0.000 0.000 0.303 71 V C -1.149 174.968 176.094 0.038 0.000 1.311 71 V CA -1.248 61.078 62.300 0.043 0.000 1.061 71 V CB 2.162 34.019 31.823 0.056 0.000 1.085 71 V HN -0.046 nan 8.190 nan 0.000 0.447 72 K N 0.309 120.734 120.400 0.042 0.000 2.208 72 K HA 0.571 4.891 4.320 0.000 0.000 0.247 72 K C 0.612 177.235 176.600 0.039 0.000 0.953 72 K CA -0.967 55.341 56.287 0.036 0.000 0.837 72 K CB 2.303 34.826 32.500 0.038 0.000 1.131 72 K HN 0.779 nan 8.250 nan 0.000 0.431 73 R N 2.226 122.740 120.500 0.024 0.000 2.140 73 R HA -0.228 4.112 4.340 0.000 0.000 0.250 73 R C 1.564 177.895 176.300 0.051 0.000 1.150 73 R CA 2.406 58.511 56.100 0.007 0.000 0.966 73 R CB -0.228 30.062 30.300 -0.017 0.000 0.869 73 R HN 0.765 nan 8.270 nan 0.000 0.445 74 E N 0.166 120.418 120.200 0.087 0.000 2.338 74 E HA -0.194 4.156 4.350 0.000 0.000 0.197 74 E C 1.028 177.696 176.600 0.113 0.000 1.007 74 E CA 1.358 57.828 56.400 0.117 0.000 0.849 74 E CB -0.166 29.593 29.700 0.099 0.000 0.774 74 E HN 0.636 nan 8.360 nan 0.000 0.506 75 E N 0.168 120.429 120.200 0.102 0.000 2.385 75 E HA 0.087 4.437 4.350 0.000 0.000 0.194 75 E C 0.326 177.023 176.600 0.161 0.000 1.013 75 E CA -0.089 56.382 56.400 0.118 0.000 0.866 75 E CB 0.399 30.154 29.700 0.092 0.000 0.832 75 E HN 0.156 nan 8.360 nan 0.000 0.500 76 I N 1.067 121.730 120.570 0.156 0.000 2.396 76 I HA 0.147 4.317 4.170 0.000 0.000 0.292 76 I C -0.391 175.873 176.117 0.245 0.000 0.999 76 I CA -0.544 60.889 61.300 0.221 0.000 1.310 76 I CB 0.528 38.616 38.000 0.148 0.000 1.404 76 I HN -0.096 nan 8.210 nan 0.000 0.496 77 F N 7.299 127.369 119.950 0.201 0.000 2.375 77 F HA 0.480 5.007 4.527 0.000 0.000 0.361 77 F C -0.730 175.200 175.800 0.217 0.000 1.117 77 F CA -0.689 57.416 58.000 0.174 0.000 1.037 77 F CB 0.728 39.815 39.000 0.146 0.000 1.192 77 F HN 0.189 nan 8.300 nan 0.000 0.452 78 L N 6.179 127.469 121.223 0.113 0.000 2.265 78 L HA 0.427 4.767 4.340 0.000 0.000 0.289 78 L C -0.078 176.911 176.870 0.197 0.000 1.033 78 L CA -0.413 54.546 54.840 0.199 0.000 0.814 78 L CB 1.456 43.538 42.059 0.039 0.000 1.203 78 L HN 0.503 nan 8.230 nan 0.000 0.423 79 T N 1.669 116.439 114.554 0.360 0.000 2.795 79 T HA 0.433 4.783 4.350 0.000 0.000 0.282 79 T C -0.167 174.689 174.700 0.259 0.000 0.980 79 T CA -0.259 62.042 62.100 0.335 0.000 1.012 79 T CB 1.786 70.873 68.868 0.365 0.000 0.936 79 T HN 0.560 nan 8.240 nan 0.000 0.457 80 S N 2.273 118.144 115.700 0.285 0.000 2.704 80 S HA 0.737 5.207 4.470 0.000 0.000 0.296 80 S C -1.610 173.113 174.600 0.206 0.000 1.138 80 S CA -0.913 57.461 58.200 0.289 0.000 0.875 80 S CB 1.032 64.474 63.200 0.403 0.000 1.151 80 S HN 0.619 nan 8.310 nan 0.000 0.500 81 K N 1.615 122.041 120.400 0.043 0.000 2.482 81 K HA 0.405 4.725 4.320 0.000 0.000 0.251 81 K C -1.594 174.929 176.600 -0.129 0.000 0.936 81 K CA -0.807 55.331 56.287 -0.247 0.000 0.791 81 K CB 1.907 34.158 32.500 -0.414 0.000 1.213 81 K HN 0.436 nan 8.250 nan 0.000 0.428 82 L N 4.014 124.947 121.223 -0.484 0.000 2.456 82 L HA 0.128 4.468 4.340 0.000 0.000 0.277 82 L C -0.066 177.059 176.870 0.426 0.000 1.124 82 L CA 0.120 54.955 54.840 -0.009 0.000 0.880 82 L CB 0.019 41.955 42.059 -0.206 0.000 1.192 82 L HN 0.655 nan 8.230 nan 0.000 0.463 83 W N 5.314 126.879 121.300 0.441 0.000 2.034 83 W HA -0.030 4.630 4.660 0.000 0.000 0.357 83 W C 0.838 177.485 176.519 0.213 0.000 1.326 83 W CA -0.775 56.767 57.345 0.329 0.000 1.318 83 W CB 0.701 30.314 29.460 0.256 0.000 1.193 83 W HN 0.671 nan 8.180 nan 0.000 0.620 84 N N 2.126 120.057 118.700 -1.282 0.000 2.272 84 N HA -0.215 4.525 4.740 0.000 0.000 0.185 84 N C 0.833 175.935 175.510 -0.680 0.000 1.014 84 N CA 1.655 53.994 53.050 -1.185 0.000 0.870 84 N CB -0.396 36.878 38.487 -2.022 0.000 0.975 84 N HN 0.431 nan 8.380 nan 0.000 0.433 85 N N -0.361 118.008 118.700 -0.552 0.000 2.515 85 N HA -0.046 4.694 4.740 0.000 0.000 0.185 85 N C -0.146 175.361 175.510 -0.006 0.000 1.109 85 N CA 0.442 53.337 53.050 -0.260 0.000 0.903 85 N CB -0.015 38.280 38.487 -0.320 0.000 0.969 85 N HN 0.362 nan 8.380 nan 0.000 0.450 86 Y N -0.955 119.584 120.300 0.398 0.000 2.751 86 Y HA 0.290 4.840 4.550 0.000 0.000 0.289 86 Y C 0.940 177.063 175.900 0.371 0.000 1.110 86 Y CA -0.769 57.585 58.100 0.423 0.000 1.251 86 Y CB -0.924 37.796 38.460 0.433 0.000 1.178 86 Y HN 0.293 nan 8.280 nan 0.000 0.540 87 H N -1.145 118.059 119.070 0.223 0.000 2.512 87 H HA -0.046 4.510 4.556 0.000 0.000 0.279 87 H C 0.314 175.727 175.328 0.142 0.000 0.999 87 H CA 0.141 56.288 56.048 0.165 0.000 1.283 87 H CB 0.541 30.369 29.762 0.110 0.000 1.421 87 H HN 0.223 nan 8.280 nan 0.000 0.554 88 D N 1.135 121.684 120.400 0.248 0.000 2.450 88 D HA -0.033 4.607 4.640 0.000 0.000 0.247 88 D C -1.630 174.724 176.300 0.090 0.000 1.162 88 D CA -1.740 52.339 54.000 0.132 0.000 0.879 88 D CB 1.424 42.262 40.800 0.064 0.000 1.163 88 D HN 0.078 nan 8.370 nan 0.000 0.472 89 P HA -0.212 nan 4.420 nan 0.000 0.217 89 P C 1.048 178.358 177.300 0.016 0.000 1.151 89 P CA 2.001 65.129 63.100 0.048 0.000 0.849 89 P CB 0.045 31.770 31.700 0.041 0.000 0.787 90 K N -1.612 118.778 120.400 -0.016 0.000 2.442 90 K HA -0.018 4.302 4.320 0.000 0.000 0.198 90 K C 1.039 177.582 176.600 -0.095 0.000 1.042 90 K CA 1.195 57.449 56.287 -0.055 0.000 0.958 90 K CB -0.438 32.017 32.500 -0.075 0.000 0.766 90 K HN 0.131 nan 8.250 nan 0.000 0.474 91 N N 0.622 119.270 118.700 -0.088 0.000 2.197 91 N HA 0.026 4.766 4.740 0.000 0.000 0.201 91 N C 1.524 177.078 175.510 0.072 0.000 1.148 91 N CA 0.184 53.183 53.050 -0.085 0.000 0.883 91 N CB 0.560 38.918 38.487 -0.215 0.000 1.012 91 N HN -0.030 nan 8.380 nan 0.000 0.507 92 V N 1.875 121.849 119.914 0.100 0.000 2.233 92 V HA -0.243 3.877 4.120 0.000 0.000 0.247 92 V C 2.445 178.603 176.094 0.107 0.000 1.050 92 V CA 1.954 64.346 62.300 0.153 0.000 1.010 92 V CB -0.501 31.397 31.823 0.124 0.000 0.637 92 V HN 0.341 nan 8.190 nan 0.000 0.444 93 E N -0.239 119.985 120.200 0.040 0.000 2.160 93 E HA -0.224 4.126 4.350 0.000 0.000 0.195 93 E C 2.141 178.723 176.600 -0.029 0.000 0.991 93 E CA 1.743 58.139 56.400 -0.006 0.000 0.810 93 E CB -0.135 29.551 29.700 -0.023 0.000 0.742 93 E HN 0.667 nan 8.360 nan 0.000 0.466 94 T N 0.413 114.953 114.554 -0.023 0.000 2.684 94 T HA -0.169 4.181 4.350 0.000 0.000 0.267 94 T C 1.862 176.504 174.700 -0.096 0.000 1.036 94 T CA 1.483 63.556 62.100 -0.045 0.000 1.148 94 T CB -0.352 68.509 68.868 -0.012 0.000 0.863 94 T HN 0.366 nan 8.240 nan 0.000 0.436 95 A N 1.092 123.843 122.820 -0.115 0.000 1.902 95 A HA 0.009 4.329 4.320 0.000 0.000 0.217 95 A C 2.251 179.817 177.584 -0.030 0.000 1.181 95 A CA 1.264 53.183 52.037 -0.197 0.000 0.623 95 A CB -0.785 18.076 19.000 -0.232 0.000 0.818 95 A HN 0.409 nan 8.150 nan 0.000 0.443 96 L N 0.324 121.539 121.223 -0.014 0.000 2.083 96 L HA -0.144 4.196 4.340 0.000 0.000 0.209 96 L C 1.768 178.525 176.870 -0.189 0.000 1.083 96 L CA 2.145 56.860 54.840 -0.208 0.000 0.752 96 L CB -0.726 41.136 42.059 -0.329 0.000 0.899 96 L HN 0.303 nan 8.230 nan 0.000 0.433 97 N N -0.024 118.596 118.700 -0.133 0.000 2.166 97 N HA -0.207 4.533 4.740 0.000 0.000 0.186 97 N C 1.816 177.254 175.510 -0.121 0.000 1.019 97 N CA 1.155 54.134 53.050 -0.119 0.000 0.856 97 N CB -0.246 38.185 38.487 -0.092 0.000 0.993 97 N HN 0.276 nan 8.380 nan 0.000 0.426 98 K N 0.755 121.072 120.400 -0.139 0.000 2.057 98 K HA 0.014 4.334 4.320 0.000 0.000 0.207 98 K C 1.786 178.329 176.600 -0.094 0.000 1.049 98 K CA 1.470 57.651 56.287 -0.176 0.000 0.931 98 K CB -0.826 31.477 32.500 -0.329 0.000 0.714 98 K HN 0.042 nan 8.250 nan 0.000 0.440 99 T N 1.473 115.999 114.554 -0.047 0.000 2.708 99 T HA -0.069 4.281 4.350 0.000 0.000 0.266 99 T C 1.713 176.375 174.700 -0.063 0.000 1.037 99 T CA 1.564 63.662 62.100 -0.003 0.000 1.146 99 T CB -0.210 68.659 68.868 0.001 0.000 0.865 99 T HN 0.130 nan 8.240 nan 0.000 0.435 100 L N 0.684 121.835 121.223 -0.119 0.000 2.083 100 L HA -0.073 4.267 4.340 0.000 0.000 0.209 100 L C 3.033 179.848 176.870 -0.093 0.000 1.083 100 L CA 1.177 55.943 54.840 -0.124 0.000 0.752 100 L CB -0.692 41.284 42.059 -0.137 0.000 0.899 100 L HN 0.249 nan 8.230 nan 0.000 0.433 101 A N -0.190 122.581 122.820 -0.082 0.000 1.930 101 A HA -0.190 4.130 4.320 0.000 0.000 0.217 101 A C 1.912 179.466 177.584 -0.049 0.000 1.175 101 A CA 1.748 53.745 52.037 -0.067 0.000 0.627 101 A CB -0.362 18.594 19.000 -0.073 0.000 0.815 101 A HN 0.332 nan 8.150 nan 0.000 0.443 102 D N 0.004 120.384 120.400 -0.033 0.000 2.149 102 D HA -0.040 4.600 4.640 0.000 0.000 0.201 102 D C 1.859 178.153 176.300 -0.010 0.000 0.972 102 D CA 0.831 54.830 54.000 -0.002 0.000 0.835 102 D CB -0.262 40.567 40.800 0.049 0.000 0.966 102 D HN 0.420 nan 8.370 nan 0.000 0.476 103 L N 0.035 121.242 121.223 -0.025 0.000 2.291 103 L HA -0.002 4.338 4.340 0.000 0.000 0.214 103 L C 0.387 177.214 176.870 -0.072 0.000 1.120 103 L CA 0.412 55.225 54.840 -0.045 0.000 0.799 103 L CB -0.215 41.808 42.059 -0.059 0.000 0.925 103 L HN -0.011 nan 8.230 nan 0.000 0.446 104 K N 0.066 120.422 120.400 -0.073 0.000 3.181 104 K HA -0.135 4.185 4.320 0.000 0.000 0.269 104 K C -0.722 175.815 176.600 -0.105 0.000 1.097 104 K CA 0.461 56.702 56.287 -0.077 0.000 0.783 104 K CB -1.807 30.656 32.500 -0.062 0.000 1.267 104 K HN 0.316 nan 8.250 nan 0.000 0.484 105 V N -4.282 115.550 119.914 -0.136 0.000 3.160 105 V HA 0.442 4.562 4.120 0.000 0.000 0.310 105 V C 0.659 176.647 176.094 -0.176 0.000 1.181 105 V CA -0.830 61.351 62.300 -0.198 0.000 1.047 105 V CB 2.110 33.742 31.823 -0.318 0.000 1.068 105 V HN 0.010 nan 8.190 nan 0.000 0.441 106 D N -0.164 120.128 120.400 -0.180 0.000 2.305 106 D HA 0.173 4.813 4.640 0.000 0.000 0.206 106 D C -0.016 176.289 176.300 0.009 0.000 0.974 106 D CA 1.763 55.734 54.000 -0.049 0.000 0.871 106 D CB 0.369 41.206 40.800 0.062 0.000 0.947 106 D HN 0.795 nan 8.370 nan 0.000 0.516 107 Y N -1.418 118.812 120.300 -0.117 0.000 2.670 107 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 107 Y C -0.992 174.809 175.900 -0.165 0.000 1.185 107 Y CA -1.695 56.315 58.100 -0.150 0.000 1.053 107 Y CB 0.924 39.295 38.460 -0.148 0.000 1.298 107 Y HN -0.248 nan 8.280 nan 0.000 0.459 108 V N -1.449 118.440 119.914 -0.041 0.000 2.715 108 V HA 0.508 4.628 4.120 0.000 0.000 0.310 108 V C -0.521 175.575 176.094 0.004 0.000 1.054 108 V CA -0.517 61.718 62.300 -0.108 0.000 0.928 108 V CB 1.825 33.578 31.823 -0.117 0.000 1.007 108 V HN 0.938 nan 8.190 nan 0.000 0.437 109 D N 1.891 122.187 120.400 -0.175 0.000 2.149 109 D HA 0.132 4.772 4.640 0.000 0.000 0.201 109 D C 0.116 176.241 176.300 -0.290 0.000 0.972 109 D CA 1.379 55.105 54.000 -0.457 0.000 0.835 109 D CB 0.175 40.161 40.800 -1.357 0.000 0.966 109 D HN 0.462 nan 8.370 nan 0.000 0.476 110 L N -0.373 120.820 121.223 -0.050 0.000 2.438 110 L HA 0.468 4.808 4.340 0.000 0.000 0.270 110 L C -2.039 175.003 176.870 0.288 0.000 0.972 110 L CA -0.858 54.102 54.840 0.199 0.000 0.831 110 L CB 1.770 44.086 42.059 0.428 0.000 1.273 110 L HN -0.212 nan 8.230 nan 0.000 0.405 111 F N 5.728 125.706 119.950 0.047 0.000 2.499 111 F HA 0.673 5.200 4.527 0.000 0.000 0.333 111 F C -1.302 174.525 175.800 0.046 0.000 1.138 111 F CA -0.876 57.144 58.000 0.034 0.000 0.945 111 F CB 1.232 40.231 39.000 -0.002 0.000 1.181 111 F HN 0.316 nan 8.300 nan 0.000 0.435 112 L N 5.835 126.957 121.223 -0.168 0.000 2.334 112 L HA 0.540 4.880 4.340 0.000 0.000 0.272 112 L C -0.187 176.540 176.870 -0.238 0.000 1.020 112 L CA -1.122 53.639 54.840 -0.132 0.000 0.812 112 L CB 2.057 44.082 42.059 -0.056 0.000 1.264 112 L HN 0.392 nan 8.230 nan 0.000 0.439 113 I N 1.270 121.798 120.570 -0.068 0.000 2.421 113 I HA -0.013 4.157 4.170 0.000 0.000 0.291 113 I C 1.323 177.525 176.117 0.141 0.000 1.089 113 I CA 0.142 61.450 61.300 0.014 0.000 1.354 113 I CB 0.523 38.602 38.000 0.133 0.000 1.413 113 I HN 0.711 nan 8.210 nan 0.000 0.513 114 H N 6.024 125.137 119.070 0.072 0.000 2.319 114 H HA -0.066 4.490 4.556 0.000 0.000 0.297 114 H C -0.273 175.038 175.328 -0.027 0.000 1.097 114 H CA 1.435 57.534 56.048 0.084 0.000 1.285 114 H CB 0.391 30.348 29.762 0.324 0.000 1.368 114 H HN 0.413 nan 8.280 nan 0.000 0.495 115 F N -1.384 118.767 119.950 0.336 0.000 2.619 115 F HA 0.274 4.801 4.527 0.000 0.000 0.308 115 F C -2.134 173.777 175.800 0.184 0.000 1.097 115 F CA -2.487 55.632 58.000 0.197 0.000 0.953 115 F CB 2.076 41.059 39.000 -0.028 0.000 1.287 115 F HN -0.095 nan 8.300 nan 0.000 0.446 116 P HA 0.254 nan 4.420 nan 0.000 0.220 116 P C -0.686 176.557 177.300 -0.095 0.000 1.778 116 P CA 0.712 63.764 63.100 -0.081 0.000 0.912 116 P CB -0.132 31.157 31.700 -0.685 0.000 1.861 117 I N 0.191 120.709 120.570 -0.087 0.000 2.619 117 I HA 0.546 4.716 4.170 0.000 0.000 0.292 117 I C -0.351 175.393 176.117 -0.623 0.000 1.100 117 I CA -1.179 59.946 61.300 -0.291 0.000 1.043 117 I CB 2.657 40.444 38.000 -0.355 0.000 1.239 117 I HN -0.070 nan 8.210 nan 0.000 0.420 118 A N 6.212 128.816 122.820 -0.361 0.000 2.360 118 A HA 0.693 5.013 4.320 0.000 0.000 0.309 118 A C -0.853 176.754 177.584 0.039 0.000 1.311 118 A CA -0.337 51.465 52.037 -0.391 0.000 0.805 118 A CB 0.104 19.025 19.000 -0.133 0.000 1.144 118 A HN 0.419 nan 8.150 nan 0.000 0.486 119 F N 1.181 121.012 119.950 -0.199 0.000 2.410 119 F HA 0.308 4.835 4.527 0.000 0.000 0.334 119 F C 1.121 176.848 175.800 -0.123 0.000 1.134 119 F CA -0.869 57.011 58.000 -0.200 0.000 1.227 119 F CB 0.877 39.731 39.000 -0.243 0.000 1.194 119 F HN 0.573 nan 8.300 nan 0.000 0.571 120 K N 2.145 122.577 120.400 0.054 0.000 2.448 120 K HA 0.012 4.332 4.320 0.000 0.000 0.278 120 K C -0.318 176.351 176.600 0.114 0.000 1.009 120 K CA -0.316 56.008 56.287 0.061 0.000 0.995 120 K CB 0.213 32.691 32.500 -0.038 0.000 0.917 120 K HN 0.414 nan 8.250 nan 0.000 0.481 121 F N 4.614 124.598 119.950 0.057 0.000 2.607 121 F HA 0.093 4.620 4.527 0.000 0.000 0.374 121 F C -0.695 175.173 175.800 0.113 0.000 1.104 121 F CA 0.163 58.233 58.000 0.117 0.000 1.296 121 F CB 0.539 39.635 39.000 0.159 0.000 1.085 121 F HN 0.121 nan 8.300 nan 0.000 0.584 122 V N 7.968 127.466 119.914 -0.694 0.000 2.443 122 V HA 0.299 4.419 4.120 0.000 0.000 0.293 122 V C -2.182 173.405 176.094 -0.844 0.000 1.021 122 V CA -1.942 60.050 62.300 -0.513 0.000 0.848 122 V CB 1.664 33.444 31.823 -0.072 0.000 0.998 122 V HN 0.662 nan 8.190 nan 0.000 0.424 123 P HA 0.172 nan 4.420 nan 0.000 0.265 123 P C 1.172 178.446 177.300 -0.042 0.000 1.187 123 P CA 0.301 63.223 63.100 -0.297 0.000 0.766 123 P CB 0.690 32.379 31.700 -0.018 0.000 0.820 124 I N 2.540 123.155 120.570 0.075 0.000 2.335 124 I HA -0.245 3.925 4.170 0.000 0.000 0.251 124 I C 2.144 178.308 176.117 0.078 0.000 1.129 124 I CA 1.435 62.796 61.300 0.102 0.000 1.402 124 I CB -0.393 37.577 38.000 -0.049 0.000 1.069 124 I HN 0.525 nan 8.210 nan 0.000 0.424 125 E N 1.146 121.375 120.200 0.049 0.000 2.347 125 E HA -0.203 4.147 4.350 0.000 0.000 0.196 125 E C 1.367 177.991 176.600 0.040 0.000 1.008 125 E CA 0.995 57.418 56.400 0.039 0.000 0.852 125 E CB -0.236 29.483 29.700 0.032 0.000 0.783 125 E HN 0.597 nan 8.360 nan 0.000 0.505 126 E N 0.573 120.800 120.200 0.045 0.000 2.190 126 E HA 0.095 4.445 4.350 0.000 0.000 0.191 126 E C 0.410 177.014 176.600 0.007 0.000 0.978 126 E CA 0.397 56.813 56.400 0.027 0.000 0.839 126 E CB 0.409 30.134 29.700 0.043 0.000 0.787 126 E HN -0.007 nan 8.360 nan 0.000 0.473 127 K N -0.027 120.411 120.400 0.062 0.000 2.582 127 K HA 0.178 4.498 4.320 0.000 0.000 0.259 127 K C -2.351 174.365 176.600 0.194 0.000 0.973 127 K CA -0.455 55.861 56.287 0.048 0.000 0.880 127 K CB 1.222 33.672 32.500 -0.083 0.000 1.310 127 K HN -0.052 nan 8.250 nan 0.000 0.443 128 Y N 4.858 125.175 120.300 0.027 0.000 2.358 128 Y HA 0.410 4.960 4.550 0.000 0.000 0.324 128 Y C -2.440 173.477 175.900 0.028 0.000 1.123 128 Y CA -1.391 56.750 58.100 0.068 0.000 1.067 128 Y CB 1.396 39.907 38.460 0.084 0.000 1.230 128 Y HN 0.501 nan 8.280 nan 0.000 0.429 129 P HA 0.323 nan 4.420 nan 0.000 0.277 129 P C -2.508 174.638 177.300 -0.256 0.000 1.240 129 P CA -1.354 61.287 63.100 -0.766 0.000 0.798 129 P CB 1.463 32.704 31.700 -0.764 0.000 0.979 130 P HA -0.086 nan 4.420 nan 0.000 0.222 130 P C 1.042 178.376 177.300 0.058 0.000 1.153 130 P CA 1.353 64.514 63.100 0.102 0.000 0.798 130 P CB -0.101 31.761 31.700 0.271 0.000 0.796 131 G N 1.004 109.722 108.800 -0.136 0.000 2.611 131 G HA2 -0.337 3.623 3.960 0.000 0.000 0.301 131 G HA3 -0.337 3.623 3.960 0.000 0.000 0.301 131 G C 0.382 175.468 174.900 0.311 0.000 1.233 131 G CA 0.412 45.380 45.100 -0.219 0.000 0.993 131 G HN 0.151 nan 8.290 nan 0.000 0.553 132 F N 0.748 120.729 119.950 0.051 0.000 2.797 132 F HA 0.333 4.860 4.527 0.000 0.000 0.302 132 F C 1.159 176.682 175.800 -0.461 0.000 1.130 132 F CA -0.423 57.457 58.000 -0.200 0.000 1.387 132 F CB -0.869 37.895 39.000 -0.394 0.000 1.107 132 F HN 0.377 nan 8.300 nan 0.000 0.577 133 Y N -0.142 120.074 120.300 -0.139 0.000 2.544 133 Y HA 0.114 4.664 4.550 0.000 0.000 0.330 133 Y C 0.568 176.321 175.900 -0.245 0.000 1.136 133 Y CA -0.515 57.456 58.100 -0.215 0.000 1.417 133 Y CB 0.590 38.976 38.460 -0.123 0.000 1.229 133 Y HN 0.058 nan 8.280 nan 0.000 0.532 134 C N 4.789 123.505 119.300 -0.973 0.000 2.976 134 C HA 0.378 4.838 4.460 0.000 0.000 0.274 134 C C 1.370 175.867 174.990 -0.822 0.000 1.487 134 C CA 0.032 58.585 59.018 -0.776 0.000 1.789 134 C CB -0.494 26.816 27.740 -0.717 0.000 2.771 134 C HN 1.241 nan 8.230 nan 0.000 0.551 135 G N 1.866 109.753 108.800 -1.521 0.000 2.176 135 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 135 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 135 G C -0.281 174.379 174.900 -0.400 0.000 0.979 135 G CA 0.616 45.229 45.100 -0.813 0.000 0.641 135 G HN 0.545 nan 8.290 nan 0.000 0.530 136 D N -0.606 119.534 120.400 -0.434 0.000 2.517 136 D HA 0.566 5.206 4.640 0.000 0.000 0.263 136 D C 1.203 177.437 176.300 -0.110 0.000 1.233 136 D CA 1.347 55.243 54.000 -0.173 0.000 0.849 136 D CB -0.054 40.651 40.800 -0.159 0.000 1.261 136 D HN 1.365 nan 8.370 nan 0.000 0.516 137 G N 2.934 111.757 108.800 0.038 0.000 2.574 137 G HA2 -0.374 3.586 3.960 0.000 0.000 0.286 137 G HA3 -0.374 3.586 3.960 0.000 0.000 0.286 137 G C 0.783 175.690 174.900 0.011 0.000 1.212 137 G CA 0.230 45.364 45.100 0.056 0.000 0.979 137 G HN 0.486 nan 8.290 nan 0.000 0.557 138 N N 2.242 120.914 118.700 -0.046 0.000 2.322 138 N HA 0.049 4.789 4.740 0.000 0.000 0.194 138 N C 0.334 175.714 175.510 -0.215 0.000 1.126 138 N CA 0.135 53.120 53.050 -0.107 0.000 0.845 138 N CB -0.162 38.295 38.487 -0.049 0.000 0.976 138 N HN 0.444 nan 8.380 nan 0.000 0.475 139 N N 0.777 119.358 118.700 -0.199 0.000 2.525 139 N HA 0.114 4.854 4.740 0.000 0.000 0.271 139 N C -0.373 174.912 175.510 -0.374 0.000 1.194 139 N CA 0.081 53.019 53.050 -0.187 0.000 0.964 139 N CB 0.584 39.001 38.487 -0.117 0.000 1.126 139 N HN -0.055 nan 8.380 nan 0.000 0.452 140 F N 0.602 120.360 119.950 -0.320 0.000 2.410 140 F HA 0.309 4.836 4.527 0.000 0.000 0.348 140 F C 0.508 175.958 175.800 -0.584 0.000 1.106 140 F CA -0.444 57.217 58.000 -0.566 0.000 1.163 140 F CB 0.948 39.662 39.000 -0.475 0.000 1.129 140 F HN -0.015 nan 8.300 nan 0.000 0.516 141 V N 4.169 123.705 119.914 -0.631 0.000 2.709 141 V HA 0.419 4.540 4.120 0.000 0.000 0.308 141 V C -0.991 174.762 176.094 -0.567 0.000 1.062 141 V CA -1.187 60.851 62.300 -0.437 0.000 0.901 141 V CB 1.692 33.357 31.823 -0.264 0.000 1.003 141 V HN 0.521 nan 8.190 nan 0.000 0.425 142 Y N 1.740 122.061 120.300 0.036 0.000 2.587 142 Y HA 0.696 5.246 4.550 0.000 0.000 0.337 142 Y C 0.383 176.313 175.900 0.051 0.000 1.065 142 Y CA -0.983 57.163 58.100 0.076 0.000 1.126 142 Y CB 1.662 40.159 38.460 0.061 0.000 1.279 142 Y HN 0.736 nan 8.280 nan 0.000 0.489 143 E N -0.068 120.260 120.200 0.214 0.000 2.266 143 E HA 0.315 4.665 4.350 0.000 0.000 0.268 143 E C -1.594 175.079 176.600 0.121 0.000 0.879 143 E CA -1.016 55.469 56.400 0.141 0.000 0.762 143 E CB 1.644 31.422 29.700 0.130 0.000 1.199 143 E HN 0.442 nan 8.360 nan 0.000 0.422 144 D N 2.867 123.322 120.400 0.092 0.000 2.489 144 D HA 0.121 4.761 4.640 0.000 0.000 0.237 144 D C -0.657 175.689 176.300 0.075 0.000 1.212 144 D CA 0.171 54.212 54.000 0.069 0.000 1.058 144 D CB 0.624 41.454 40.800 0.051 0.000 1.098 144 D HN 0.146 nan 8.370 nan 0.000 0.509 145 V N 3.654 123.623 119.914 0.091 0.000 2.357 145 V HA 0.211 4.331 4.120 0.000 0.000 0.281 145 V C -2.063 174.103 176.094 0.120 0.000 1.015 145 V CA -1.643 60.725 62.300 0.113 0.000 0.827 145 V CB 1.790 33.708 31.823 0.158 0.000 1.018 145 V HN 0.170 nan 8.190 nan 0.000 0.432 146 P HA 0.254 nan 4.420 nan 0.000 0.267 146 P C 1.289 178.665 177.300 0.127 0.000 1.200 146 P CA 0.002 63.153 63.100 0.085 0.000 0.772 146 P CB 0.915 32.655 31.700 0.065 0.000 0.855 147 I N 1.409 122.054 120.570 0.125 0.000 2.151 147 I HA -0.278 3.892 4.170 0.000 0.000 0.243 147 I C 2.106 178.349 176.117 0.209 0.000 1.080 147 I CA 1.404 62.814 61.300 0.184 0.000 1.339 147 I CB -0.428 37.680 38.000 0.179 0.000 1.039 147 I HN 0.381 nan 8.210 nan 0.000 0.409 148 L N 0.900 122.222 121.223 0.166 0.000 2.081 148 L HA -0.258 4.082 4.340 0.000 0.000 0.212 148 L C 2.368 179.363 176.870 0.207 0.000 1.080 148 L CA 1.900 56.856 54.840 0.193 0.000 0.754 148 L CB -0.630 41.503 42.059 0.123 0.000 0.893 148 L HN 0.225 nan 8.230 nan 0.000 0.433 149 E N -1.387 118.904 120.200 0.152 0.000 2.058 149 E HA -0.223 4.127 4.350 0.000 0.000 0.194 149 E C 1.945 178.624 176.600 0.132 0.000 0.997 149 E CA 1.891 58.367 56.400 0.125 0.000 0.801 149 E CB -0.196 29.567 29.700 0.104 0.000 0.746 149 E HN 0.552 nan 8.360 nan 0.000 0.450 150 T N 0.572 115.215 114.554 0.148 0.000 2.788 150 T HA -0.176 4.174 4.350 0.000 0.000 0.268 150 T C 1.245 176.025 174.700 0.133 0.000 1.044 150 T CA 0.788 62.953 62.100 0.108 0.000 1.139 150 T CB -0.306 68.576 68.868 0.023 0.000 0.867 150 T HN 0.408 nan 8.240 nan 0.000 0.454 151 W N 2.226 123.538 121.300 0.020 0.000 2.363 151 W HA -0.080 4.580 4.660 0.000 0.000 0.296 151 W C 1.836 178.373 176.519 0.029 0.000 1.212 151 W CA 1.047 58.404 57.345 0.020 0.000 1.260 151 W CB -0.090 29.387 29.460 0.029 0.000 1.131 151 W HN 0.281 nan 8.180 nan 0.000 0.530 152 K N -0.011 120.459 120.400 0.117 0.000 2.103 152 K HA -0.097 4.223 4.320 0.000 0.000 0.204 152 K C 2.297 178.871 176.600 -0.044 0.000 1.052 152 K CA 1.295 57.599 56.287 0.029 0.000 0.945 152 K CB -0.471 32.078 32.500 0.082 0.000 0.722 152 K HN 0.018 nan 8.250 nan 0.000 0.443 153 A N 1.491 124.301 122.820 -0.017 0.000 1.940 153 A HA -0.154 4.166 4.320 0.000 0.000 0.219 153 A C 2.089 179.630 177.584 -0.072 0.000 1.176 153 A CA 1.316 53.340 52.037 -0.022 0.000 0.631 153 A CB -0.623 18.387 19.000 0.017 0.000 0.814 153 A HN 0.159 nan 8.150 nan 0.000 0.446 154 L N -0.913 120.220 121.223 -0.152 0.000 2.056 154 L HA -0.181 4.159 4.340 0.000 0.000 0.207 154 L C 2.592 179.289 176.870 -0.287 0.000 1.078 154 L CA 1.522 56.224 54.840 -0.229 0.000 0.749 154 L CB -0.626 41.175 42.059 -0.430 0.000 0.901 154 L HN 0.480 nan 8.230 nan 0.000 0.433 155 E N 0.275 120.258 120.200 -0.361 0.000 2.118 155 E HA -0.240 4.110 4.350 0.000 0.000 0.195 155 E C 2.146 178.669 176.600 -0.130 0.000 0.992 155 E CA 1.142 57.389 56.400 -0.254 0.000 0.804 155 E CB 0.000 29.590 29.700 -0.183 0.000 0.741 155 E HN 0.450 nan 8.360 nan 0.000 0.458 156 K N 0.675 121.016 120.400 -0.098 0.000 2.026 156 K HA -0.128 4.192 4.320 0.000 0.000 0.208 156 K C 2.227 178.790 176.600 -0.062 0.000 1.048 156 K CA 1.075 57.326 56.287 -0.060 0.000 0.929 156 K CB -0.235 32.240 32.500 -0.041 0.000 0.713 156 K HN 0.117 nan 8.250 nan 0.000 0.439 157 L N 0.953 122.133 121.223 -0.072 0.000 2.187 157 L HA -0.179 4.161 4.340 0.000 0.000 0.213 157 L C 2.311 179.136 176.870 -0.075 0.000 1.100 157 L CA 0.659 55.457 54.840 -0.069 0.000 0.765 157 L CB -0.470 41.549 42.059 -0.067 0.000 0.904 157 L HN 0.009 nan 8.230 nan 0.000 0.437 158 V N -0.030 119.833 119.914 -0.085 0.000 2.379 158 V HA -0.214 3.906 4.120 0.000 0.000 0.245 158 V C 2.707 178.767 176.094 -0.057 0.000 1.044 158 V CA 1.719 63.975 62.300 -0.073 0.000 1.036 158 V CB -0.688 31.088 31.823 -0.079 0.000 0.664 158 V HN 0.472 nan 8.190 nan 0.000 0.453 159 A N -0.061 122.727 122.820 -0.052 0.000 2.015 159 A HA 0.025 4.345 4.320 0.000 0.000 0.219 159 A C 2.218 179.778 177.584 -0.041 0.000 1.163 159 A CA 1.591 53.605 52.037 -0.039 0.000 0.646 159 A CB -0.501 18.479 19.000 -0.032 0.000 0.806 159 A HN 0.564 nan 8.150 nan 0.000 0.448 160 A N -1.716 121.077 122.820 -0.046 0.000 2.235 160 A HA 0.396 4.716 4.320 0.000 0.000 0.208 160 A C 1.844 179.399 177.584 -0.047 0.000 1.172 160 A CA 1.204 53.216 52.037 -0.043 0.000 0.786 160 A CB -0.941 18.034 19.000 -0.043 0.000 0.804 160 A HN 1.815 nan 8.150 nan 0.000 0.479 161 G N -0.536 108.229 108.800 -0.059 0.000 2.162 161 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 161 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 161 G C 0.913 175.775 174.900 -0.063 0.000 0.976 161 G CA 0.818 45.871 45.100 -0.078 0.000 0.655 161 G HN 0.539 nan 8.290 nan 0.000 0.533 162 K N -0.617 119.752 120.400 -0.051 0.000 2.365 162 K HA 0.346 4.666 4.320 0.000 0.000 0.197 162 K C 0.781 177.358 176.600 -0.038 0.000 1.042 162 K CA 0.729 56.994 56.287 -0.037 0.000 0.987 162 K CB 0.322 32.772 32.500 -0.084 0.000 0.779 162 K HN 0.536 nan 8.250 nan 0.000 0.484 163 I N 0.560 121.092 120.570 -0.062 0.000 2.569 163 I HA 0.142 4.312 4.170 0.000 0.000 0.290 163 I C 0.442 176.507 176.117 -0.086 0.000 1.088 163 I CA -0.728 60.538 61.300 -0.057 0.000 1.047 163 I CB 2.173 40.143 38.000 -0.049 0.000 1.237 163 I HN -0.267 nan 8.210 nan 0.000 0.421 164 K N 2.187 122.507 120.400 -0.133 0.000 2.067 164 K HA 0.220 4.540 4.320 0.000 0.000 0.203 164 K C 0.314 176.892 176.600 -0.035 0.000 1.048 164 K CA 0.857 57.002 56.287 -0.237 0.000 0.954 164 K CB 0.161 32.293 32.500 -0.612 0.000 0.737 164 K HN 0.557 nan 8.250 nan 0.000 0.444 165 S N 0.428 116.133 115.700 0.009 0.000 2.548 165 S HA 0.598 5.068 4.470 0.000 0.000 0.286 165 S C -0.189 174.477 174.600 0.109 0.000 1.098 165 S CA -0.924 57.347 58.200 0.119 0.000 0.930 165 S CB 2.072 65.400 63.200 0.213 0.000 1.070 165 S HN 0.246 nan 8.310 nan 0.000 0.480 166 I N -0.980 119.652 120.570 0.103 0.000 2.785 166 I HA 1.050 5.220 4.170 0.000 0.000 0.302 166 I C 0.071 176.347 176.117 0.265 0.000 1.069 166 I CA -0.866 60.478 61.300 0.073 0.000 1.045 166 I CB 1.992 39.836 38.000 -0.260 0.000 1.236 166 I HN 0.761 nan 8.210 nan 0.000 0.429 167 G N 2.455 111.433 108.800 0.298 0.000 2.619 167 G HA2 0.646 4.606 3.960 0.000 0.000 0.305 167 G HA3 0.646 4.606 3.960 0.000 0.000 0.305 167 G C -1.311 173.680 174.900 0.153 0.000 1.330 167 G CA -0.229 45.044 45.100 0.289 0.000 0.789 167 G HN 1.115 nan 8.290 nan 0.000 0.487 168 V N -2.792 117.048 119.914 -0.124 0.000 3.040 168 V HA 0.944 5.064 4.120 0.000 0.000 0.312 168 V C -0.351 175.635 176.094 -0.181 0.000 1.115 168 V CA -0.669 61.411 62.300 -0.367 0.000 0.998 168 V CB 1.502 32.532 31.823 -1.322 0.000 1.042 168 V HN 1.264 nan 8.190 nan 0.000 0.433 169 S N 1.892 117.571 115.700 -0.035 0.000 2.536 169 S HA 0.570 5.040 4.470 0.000 0.000 0.287 169 S C -0.043 174.714 174.600 0.261 0.000 1.101 169 S CA -0.194 58.070 58.200 0.106 0.000 0.950 169 S CB 0.862 64.089 63.200 0.045 0.000 1.056 169 S HN 1.231 nan 8.310 nan 0.000 0.481 170 N N 1.224 120.110 118.700 0.309 0.000 2.754 170 N HA -0.153 4.587 4.740 0.000 0.000 0.248 170 N C -1.354 174.431 175.510 0.458 0.000 1.093 170 N CA 0.768 54.075 53.050 0.427 0.000 0.699 170 N CB -1.434 37.179 38.487 0.210 0.000 1.016 170 N HN 0.448 nan 8.380 nan 0.000 0.552 171 F N 1.002 121.034 119.950 0.137 0.000 2.415 171 F HA 0.451 4.978 4.527 0.000 0.000 0.348 171 F C -1.540 174.326 175.800 0.109 0.000 1.119 171 F CA -2.043 55.999 58.000 0.071 0.000 1.069 171 F CB 1.017 40.031 39.000 0.024 0.000 1.124 171 F HN -0.126 nan 8.300 nan 0.000 0.472 172 P HA 0.242 nan 4.420 nan 0.000 0.277 172 P C 0.796 178.153 177.300 0.096 0.000 1.271 172 P CA -0.199 62.989 63.100 0.146 0.000 0.795 172 P CB 0.798 32.534 31.700 0.059 0.000 1.101 173 G N 0.302 109.123 108.800 0.036 0.000 2.476 173 G HA2 -0.312 3.649 3.960 0.000 0.000 0.218 173 G HA3 -0.312 3.649 3.960 0.000 0.000 0.218 173 G C 1.491 176.312 174.900 -0.131 0.000 1.164 173 G CA 1.083 46.146 45.100 -0.062 0.000 0.768 173 G HN 0.546 nan 8.290 nan 0.000 0.560 174 A N 0.061 122.810 122.820 -0.119 0.000 1.940 174 A HA 0.051 4.371 4.320 0.000 0.000 0.219 174 A C 2.378 179.919 177.584 -0.072 0.000 1.176 174 A CA 1.681 53.647 52.037 -0.120 0.000 0.631 174 A CB -0.402 18.534 19.000 -0.107 0.000 0.814 174 A HN 0.369 nan 8.150 nan 0.000 0.446 175 L N -1.065 120.128 121.223 -0.050 0.000 2.072 175 L HA -0.046 4.294 4.340 0.000 0.000 0.205 175 L C 2.288 179.235 176.870 0.129 0.000 1.079 175 L CA 1.643 56.462 54.840 -0.034 0.000 0.752 175 L CB -0.560 41.376 42.059 -0.206 0.000 0.906 175 L HN 0.419 nan 8.230 nan 0.000 0.436 176 L N -1.154 120.196 121.223 0.211 0.000 2.046 176 L HA -0.177 4.163 4.340 0.000 0.000 0.208 176 L C 2.316 179.266 176.870 0.134 0.000 1.077 176 L CA 1.700 56.670 54.840 0.217 0.000 0.747 176 L CB -0.806 41.401 42.059 0.246 0.000 0.896 176 L HN 0.303 nan 8.230 nan 0.000 0.432 177 L N -0.091 121.194 121.223 0.103 0.000 1.990 177 L HA -0.263 4.077 4.340 0.000 0.000 0.213 177 L C 2.190 179.080 176.870 0.034 0.000 1.072 177 L CA 2.414 57.302 54.840 0.079 0.000 0.755 177 L CB -1.096 40.902 42.059 -0.101 0.000 0.889 177 L HN 0.475 nan 8.230 nan 0.000 0.432 178 D N -1.138 119.263 120.400 0.002 0.000 2.123 178 D HA -0.229 4.411 4.640 0.000 0.000 0.196 178 D C 2.138 178.429 176.300 -0.014 0.000 0.992 178 D CA 1.372 55.368 54.000 -0.008 0.000 0.833 178 D CB -0.176 40.613 40.800 -0.018 0.000 0.954 178 D HN 0.321 nan 8.370 nan 0.000 0.455 179 L N 0.192 121.402 121.223 -0.022 0.000 2.083 179 L HA -0.047 4.293 4.340 0.000 0.000 0.209 179 L C 2.001 178.772 176.870 -0.164 0.000 1.083 179 L CA 1.433 56.201 54.840 -0.120 0.000 0.752 179 L CB -0.496 41.439 42.059 -0.207 0.000 0.899 179 L HN 0.166 nan 8.230 nan 0.000 0.433 180 L N -0.954 120.212 121.223 -0.095 0.000 2.265 180 L HA -0.169 4.171 4.340 0.000 0.000 0.215 180 L C 2.627 179.482 176.870 -0.027 0.000 1.117 180 L CA 0.914 55.715 54.840 -0.066 0.000 0.782 180 L CB -0.453 41.608 42.059 0.003 0.000 0.914 180 L HN 0.264 nan 8.230 nan 0.000 0.441 181 R N -0.420 120.071 120.500 -0.014 0.000 2.115 181 R HA -0.022 4.318 4.340 0.000 0.000 0.226 181 R C 1.922 178.227 176.300 0.008 0.000 1.100 181 R CA 1.119 57.220 56.100 0.002 0.000 0.980 181 R CB -0.255 30.047 30.300 0.004 0.000 0.875 181 R HN 0.346 nan 8.270 nan 0.000 0.445 182 G N -0.462 108.340 108.800 0.002 0.000 3.324 182 G HA2 0.321 4.281 3.960 0.000 0.000 0.251 182 G HA3 0.321 4.281 3.960 0.000 0.000 0.251 182 G C -0.166 174.775 174.900 0.068 0.000 1.072 182 G CA -0.135 44.986 45.100 0.034 0.000 0.787 182 G HN 0.258 nan 8.290 nan 0.000 0.537 183 A N 0.006 122.849 122.820 0.038 0.000 2.301 183 A HA 0.612 4.932 4.320 0.000 0.000 0.298 183 A C 1.262 178.947 177.584 0.169 0.000 1.185 183 A CA 0.007 52.129 52.037 0.142 0.000 0.830 183 A CB 0.843 19.825 19.000 -0.029 0.000 1.112 183 A HN 0.064 nan 8.150 nan 0.000 0.508 184 T N 2.357 117.045 114.554 0.223 0.000 2.852 184 T HA 0.120 4.470 4.350 0.000 0.000 0.256 184 T C 0.701 175.493 174.700 0.154 0.000 1.038 184 T CA 0.993 63.179 62.100 0.143 0.000 1.141 184 T CB -0.215 68.718 68.868 0.108 0.000 0.869 184 T HN 0.547 nan 8.240 nan 0.000 0.439 185 I N 2.368 123.076 120.570 0.229 0.000 2.304 185 I HA 0.247 4.417 4.170 0.000 0.000 0.291 185 I C 0.195 176.525 176.117 0.354 0.000 1.018 185 I CA -0.702 60.727 61.300 0.215 0.000 1.260 185 I CB 1.124 39.210 38.000 0.144 0.000 1.390 185 I HN 0.021 nan 8.210 nan 0.000 0.475 186 K N 9.146 129.670 120.400 0.207 0.000 2.401 186 K HA 0.193 4.513 4.320 0.000 0.000 0.278 186 K C -2.125 174.604 176.600 0.215 0.000 1.018 186 K CA -1.259 55.115 56.287 0.144 0.000 0.981 186 K CB 0.622 33.149 32.500 0.046 0.000 0.933 186 K HN 0.256 nan 8.250 nan 0.000 0.477 187 P HA -0.061 nan 4.420 nan 0.000 0.261 187 P C -0.478 176.877 177.300 0.092 0.000 1.203 187 P CA 0.227 63.410 63.100 0.138 0.000 0.767 187 P CB 1.170 32.671 31.700 -0.331 0.000 0.785 188 A N 4.265 127.182 122.820 0.162 0.000 2.016 188 A HA 0.107 4.427 4.320 0.000 0.000 0.217 188 A C 0.928 178.548 177.584 0.059 0.000 1.162 188 A CA 1.075 53.173 52.037 0.101 0.000 0.662 188 A CB 0.065 19.151 19.000 0.142 0.000 0.812 188 A HN 0.448 nan 8.150 nan 0.000 0.450 189 V N -0.391 119.561 119.914 0.063 0.000 2.876 189 V HA 0.505 4.625 4.120 0.000 0.000 0.312 189 V C -1.345 174.740 176.094 -0.015 0.000 1.085 189 V CA -0.657 61.660 62.300 0.028 0.000 0.945 189 V CB 1.894 33.758 31.823 0.068 0.000 1.017 189 V HN 0.332 nan 8.190 nan 0.000 0.428 190 L N 3.957 125.163 121.223 -0.028 0.000 2.342 190 L HA 0.584 4.924 4.340 0.000 0.000 0.276 190 L C -0.478 176.398 176.870 0.009 0.000 0.997 190 L CA 0.094 54.915 54.840 -0.032 0.000 0.838 190 L CB 1.513 43.551 42.059 -0.035 0.000 1.224 190 L HN 0.817 nan 8.230 nan 0.000 0.416 191 Q N 4.866 124.700 119.800 0.057 0.000 2.347 191 Q HA 0.737 5.077 4.340 0.000 0.000 0.262 191 Q C -1.412 174.712 176.000 0.207 0.000 0.980 191 Q CA -0.636 55.246 55.803 0.132 0.000 0.867 191 Q CB 1.499 30.334 28.738 0.162 0.000 1.242 191 Q HN 0.678 nan 8.270 nan 0.000 0.453 192 V N 0.137 120.112 119.914 0.102 0.000 3.159 192 V HA 0.512 4.632 4.120 0.000 0.000 0.308 192 V C -0.628 175.088 176.094 -0.630 0.000 1.190 192 V CA -1.253 61.000 62.300 -0.079 0.000 1.037 192 V CB 1.764 33.561 31.823 -0.044 0.000 1.060 192 V HN 0.865 nan 8.190 nan 0.000 0.437 193 E N 1.146 120.704 120.200 -1.070 0.000 2.415 193 E HA 0.230 4.580 4.350 0.000 0.000 0.260 193 E C -1.203 175.174 176.600 -0.372 0.000 1.016 193 E CA 0.228 56.015 56.400 -1.021 0.000 0.924 193 E CB 0.157 29.539 29.700 -0.529 0.000 0.961 193 E HN 0.887 nan 8.360 nan 0.000 0.459 194 H N 3.912 122.800 119.070 -0.303 0.000 3.018 194 H HA 0.334 4.890 4.556 0.000 0.000 0.334 194 H C -1.506 173.857 175.328 0.059 0.000 0.983 194 H CA -0.503 55.439 56.048 -0.176 0.000 1.363 194 H CB 0.575 30.272 29.762 -0.108 0.000 1.668 194 H HN 0.680 nan 8.280 nan 0.000 0.513 195 H N 1.553 120.533 119.070 -0.151 0.000 2.967 195 H HA 0.281 4.837 4.556 0.000 0.000 0.318 195 H C -2.720 172.390 175.328 -0.364 0.000 1.375 195 H CA -2.256 53.702 56.048 -0.150 0.000 1.132 195 H CB 0.325 30.047 29.762 -0.066 0.000 1.848 195 H HN 0.264 nan 8.280 nan 0.000 0.524 196 P HA -0.186 nan 4.420 nan 0.000 0.218 196 P C 0.416 177.562 177.300 -0.256 0.000 1.146 196 P CA 1.619 64.277 63.100 -0.736 0.000 0.820 196 P CB -0.054 31.053 31.700 -0.989 0.000 0.778 197 Y N -2.201 118.181 120.300 0.137 0.000 2.519 197 Y HA 0.246 4.796 4.550 0.000 0.000 0.287 197 Y C 1.173 177.071 175.900 -0.003 0.000 1.128 197 Y CA -0.031 58.133 58.100 0.106 0.000 1.282 197 Y CB -0.192 38.374 38.460 0.177 0.000 1.027 197 Y HN -0.124 nan 8.280 nan 0.000 0.551 198 L N 0.200 121.380 121.223 -0.071 0.000 2.489 198 L HA 0.323 4.663 4.340 0.000 0.000 0.257 198 L C 0.331 177.067 176.870 -0.223 0.000 1.215 198 L CA 0.129 54.815 54.840 -0.256 0.000 0.915 198 L CB 0.819 42.593 42.059 -0.476 0.000 1.146 198 L HN -0.019 nan 8.230 nan 0.000 0.494 199 Q N 0.710 120.490 119.800 -0.035 0.000 2.269 199 Q HA 0.080 4.420 4.340 0.000 0.000 0.201 199 Q C -0.042 176.051 176.000 0.156 0.000 0.946 199 Q CA 0.396 56.271 55.803 0.120 0.000 0.877 199 Q CB 0.135 29.006 28.738 0.220 0.000 0.963 199 Q HN 0.641 nan 8.270 nan 0.000 0.472 200 Q N 0.637 120.468 119.800 0.052 0.000 2.402 200 Q HA -0.191 4.149 4.340 0.000 0.000 0.356 200 Q C -1.800 174.223 176.000 0.039 0.000 1.344 200 Q CA 0.199 56.017 55.803 0.026 0.000 1.062 200 Q CB -0.869 27.866 28.738 -0.004 0.000 1.268 200 Q HN 0.420 nan 8.270 nan 0.000 0.383 201 P HA -0.217 nan 4.420 nan 0.000 0.219 201 P C 0.656 177.955 177.300 -0.000 0.000 1.146 201 P CA 1.315 64.428 63.100 0.021 0.000 0.808 201 P CB 0.170 31.888 31.700 0.030 0.000 0.779 202 K N -0.838 119.568 120.400 0.009 0.000 2.103 202 K HA -0.060 4.260 4.320 0.000 0.000 0.204 202 K C 2.225 178.854 176.600 0.049 0.000 1.052 202 K CA 0.622 56.920 56.287 0.018 0.000 0.945 202 K CB -0.586 31.916 32.500 0.003 0.000 0.722 202 K HN 0.066 nan 8.250 nan 0.000 0.443 203 L N 1.443 122.689 121.223 0.038 0.000 2.027 203 L HA -0.139 4.201 4.340 0.000 0.000 0.206 203 L C 1.910 178.821 176.870 0.069 0.000 1.074 203 L CA 1.454 56.341 54.840 0.077 0.000 0.745 203 L CB -0.255 41.831 42.059 0.046 0.000 0.898 203 L HN 0.067 nan 8.230 nan 0.000 0.433 204 I N 0.013 120.570 120.570 -0.022 0.000 2.163 204 I HA -0.304 3.866 4.170 0.000 0.000 0.243 204 I C 2.554 178.624 176.117 -0.078 0.000 1.085 204 I CA 1.721 62.960 61.300 -0.102 0.000 1.347 204 I CB -1.276 36.611 38.000 -0.188 0.000 1.044 204 I HN 0.526 nan 8.210 nan 0.000 0.408 205 E N 0.589 120.765 120.200 -0.040 0.000 2.058 205 E HA -0.287 4.063 4.350 0.000 0.000 0.194 205 E C 2.359 178.954 176.600 -0.008 0.000 0.997 205 E CA 1.455 57.833 56.400 -0.036 0.000 0.801 205 E CB -0.275 29.417 29.700 -0.013 0.000 0.746 205 E HN 0.324 nan 8.360 nan 0.000 0.450 206 F N 1.322 121.233 119.950 -0.065 0.000 2.069 206 F HA -0.195 4.332 4.527 0.000 0.000 0.298 206 F C 2.090 177.854 175.800 -0.059 0.000 1.113 206 F CA 1.898 59.865 58.000 -0.055 0.000 1.214 206 F CB -0.839 38.134 39.000 -0.044 0.000 0.978 206 F HN 0.089 nan 8.300 nan 0.000 0.474 207 A N 0.351 123.018 122.820 -0.255 0.000 1.873 207 A HA -0.277 4.043 4.320 0.000 0.000 0.218 207 A C 2.167 179.554 177.584 -0.327 0.000 1.193 207 A CA 2.114 53.942 52.037 -0.348 0.000 0.629 207 A CB -1.106 17.826 19.000 -0.114 0.000 0.826 207 A HN 0.661 nan 8.150 nan 0.000 0.447 208 Q N -0.791 118.876 119.800 -0.222 0.000 2.061 208 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 208 Q C 2.202 178.083 176.000 -0.199 0.000 0.984 208 Q CA 1.717 57.408 55.803 -0.187 0.000 0.846 208 Q CB -0.268 28.376 28.738 -0.156 0.000 0.902 208 Q HN 0.731 nan 8.270 nan 0.000 0.421 209 K N 0.529 120.801 120.400 -0.213 0.000 2.280 209 K HA -0.090 4.230 4.320 0.000 0.000 0.202 209 K C 1.430 177.885 176.600 -0.240 0.000 1.047 209 K CA 0.999 57.174 56.287 -0.187 0.000 0.942 209 K CB 0.004 32.420 32.500 -0.139 0.000 0.739 209 K HN 0.150 nan 8.250 nan 0.000 0.457 210 A N 0.038 122.628 122.820 -0.383 0.000 2.278 210 A HA 0.241 4.561 4.320 0.000 0.000 0.212 210 A C 1.193 178.636 177.584 -0.234 0.000 1.213 210 A CA 0.603 52.414 52.037 -0.377 0.000 0.840 210 A CB -0.297 18.309 19.000 -0.656 0.000 0.866 210 A HN 0.501 nan 8.150 nan 0.000 0.489 211 G N -1.388 107.300 108.800 -0.187 0.000 2.162 211 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 211 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 211 G C 0.214 175.047 174.900 -0.113 0.000 0.976 211 G CA 0.286 45.311 45.100 -0.125 0.000 0.655 211 G HN 0.791 nan 8.290 nan 0.000 0.533 212 V N 1.452 121.276 119.914 -0.150 0.000 2.498 212 V HA 0.518 4.638 4.120 0.000 0.000 0.279 212 V C 0.928 176.960 176.094 -0.104 0.000 1.048 212 V CA 0.167 62.395 62.300 -0.118 0.000 0.967 212 V CB 1.539 33.273 31.823 -0.149 0.000 0.988 212 V HN 0.275 nan 8.190 nan 0.000 0.473 213 T N 6.371 120.885 114.554 -0.067 0.000 2.817 213 T HA 0.443 4.793 4.350 0.000 0.000 0.293 213 T C -0.045 174.613 174.700 -0.069 0.000 0.964 213 T CA -0.204 61.856 62.100 -0.066 0.000 1.085 213 T CB 0.428 69.272 68.868 -0.039 0.000 0.921 213 T HN 0.270 nan 8.240 nan 0.000 0.502 214 I N 3.491 124.002 120.570 -0.098 0.000 2.365 214 I HA 0.275 4.445 4.170 0.000 0.000 0.291 214 I C 0.700 176.765 176.117 -0.086 0.000 1.004 214 I CA -0.278 60.956 61.300 -0.110 0.000 1.311 214 I CB 1.080 38.965 38.000 -0.192 0.000 1.401 214 I HN 0.546 nan 8.210 nan 0.000 0.491 215 T N 5.805 120.335 114.554 -0.040 0.000 2.786 215 T HA 0.622 4.972 4.350 0.000 0.000 0.283 215 T C 0.076 174.797 174.700 0.035 0.000 0.992 215 T CA -0.458 61.646 62.100 0.006 0.000 0.954 215 T CB 1.579 70.477 68.868 0.050 0.000 0.934 215 T HN 0.707 nan 8.240 nan 0.000 0.440 216 A N 3.459 126.304 122.820 0.042 0.000 2.310 216 A HA 0.774 5.094 4.320 0.000 0.000 0.299 216 A C -0.839 176.864 177.584 0.198 0.000 1.147 216 A CA -0.605 51.484 52.037 0.086 0.000 0.818 216 A CB 0.236 19.320 19.000 0.140 0.000 1.096 216 A HN 0.857 nan 8.150 nan 0.000 0.495 217 Y N -0.726 119.672 120.300 0.164 0.000 2.536 217 Y HA 0.621 5.171 4.550 0.000 0.000 0.347 217 Y C 0.305 176.364 175.900 0.265 0.000 1.000 217 Y CA -1.317 56.894 58.100 0.186 0.000 1.051 217 Y CB 1.030 39.609 38.460 0.198 0.000 1.259 217 Y HN 0.853 nan 8.280 nan 0.000 0.468 218 S N 0.835 116.876 115.700 0.567 0.000 3.706 218 S HA -0.251 4.220 4.470 0.000 0.000 0.363 218 S C 1.015 175.801 174.600 0.311 0.000 0.999 218 S CA 0.889 59.407 58.200 0.531 0.000 1.143 218 S CB -1.789 61.949 63.200 0.896 0.000 0.902 218 S HN 0.785 nan 8.310 nan 0.000 0.476 219 S N -0.469 115.247 115.700 0.027 0.000 2.440 219 S HA -0.041 4.429 4.470 0.000 0.000 0.238 219 S C 0.904 175.344 174.600 -0.267 0.000 1.010 219 S CA 1.079 59.177 58.200 -0.170 0.000 0.972 219 S CB -0.234 62.692 63.200 -0.455 0.000 0.774 219 S HN 0.739 nan 8.310 nan 0.000 0.501 220 F N 1.144 121.146 119.950 0.086 0.000 2.660 220 F HA 0.311 4.838 4.527 0.000 0.000 0.297 220 F C 1.789 177.514 175.800 -0.125 0.000 1.132 220 F CA -0.245 57.701 58.000 -0.089 0.000 1.372 220 F CB -0.277 38.747 39.000 0.040 0.000 1.003 220 F HN 0.295 nan 8.300 nan 0.000 0.524 221 G N 2.501 111.300 108.800 -0.002 0.000 2.596 221 G HA2 -0.352 3.608 3.960 0.000 0.000 0.304 221 G HA3 -0.352 3.608 3.960 0.000 0.000 0.304 221 G C -1.277 173.520 174.900 -0.172 0.000 1.189 221 G CA 0.241 45.177 45.100 -0.273 0.000 0.986 221 G HN 0.241 nan 8.290 nan 0.000 0.548 222 P HA -0.013 nan 4.420 nan 0.000 0.229 222 P C 1.489 178.704 177.300 -0.141 0.000 1.160 222 P CA 1.784 64.388 63.100 -0.828 0.000 0.777 222 P CB 0.029 31.352 31.700 -0.629 0.000 0.814 223 Q N 1.149 120.976 119.800 0.045 0.000 2.062 223 Q HA -0.181 4.159 4.340 0.000 0.000 0.209 223 Q C 2.530 178.565 176.000 0.059 0.000 0.996 223 Q CA 2.532 58.409 55.803 0.123 0.000 0.859 223 Q CB -1.375 27.534 28.738 0.285 0.000 0.920 223 Q HN 0.138 nan 8.270 nan 0.000 0.415 224 S N -1.324 114.415 115.700 0.065 0.000 2.383 224 S HA -0.133 4.337 4.470 0.000 0.000 0.229 224 S C 1.437 175.802 174.600 -0.391 0.000 1.030 224 S CA 1.415 59.498 58.200 -0.193 0.000 1.002 224 S CB -0.359 62.711 63.200 -0.217 0.000 0.829 224 S HN 0.484 nan 8.310 nan 0.000 0.467 225 F N 0.415 120.371 119.950 0.010 0.000 2.664 225 F HA 0.242 4.769 4.527 0.000 0.000 0.296 225 F C 2.150 177.945 175.800 -0.009 0.000 1.125 225 F CA 0.020 58.047 58.000 0.046 0.000 1.444 225 F CB -0.505 38.554 39.000 0.099 0.000 1.114 225 F HN 0.039 nan 8.300 nan 0.000 0.576 226 V N 0.336 120.301 119.914 0.085 0.000 2.427 226 V HA -0.240 3.880 4.120 0.000 0.000 0.248 226 V C 1.881 177.977 176.094 0.003 0.000 1.051 226 V CA 1.812 64.139 62.300 0.044 0.000 1.048 226 V CB -0.507 31.328 31.823 0.021 0.000 0.666 226 V HN 0.315 nan 8.190 nan 0.000 0.456 227 E N -0.571 119.597 120.200 -0.054 0.000 2.472 227 E HA -0.104 4.246 4.350 0.000 0.000 0.200 227 E C 1.685 178.219 176.600 -0.110 0.000 1.046 227 E CA 0.788 57.127 56.400 -0.102 0.000 0.871 227 E CB -0.091 29.509 29.700 -0.167 0.000 0.806 227 E HN 0.545 nan 8.360 nan 0.000 0.533 228 M N -0.068 119.493 119.600 -0.066 0.000 2.356 228 M HA 0.125 4.605 4.480 0.000 0.000 0.262 228 M C 0.031 176.363 176.300 0.054 0.000 1.097 228 M CA -0.145 55.140 55.300 -0.025 0.000 0.991 228 M CB 0.428 33.034 32.600 0.011 0.000 1.450 228 M HN -0.066 nan 8.290 nan 0.000 0.495 229 N N 2.004 120.736 118.700 0.053 0.000 2.747 229 N HA -0.203 4.537 4.740 0.000 0.000 0.249 229 N C -0.168 175.413 175.510 0.118 0.000 1.107 229 N CA 0.483 53.575 53.050 0.070 0.000 0.707 229 N CB -0.611 37.907 38.487 0.051 0.000 1.054 229 N HN 0.544 nan 8.380 nan 0.000 0.555 230 Q N -0.588 119.313 119.800 0.168 0.000 2.296 230 Q HA 0.326 4.666 4.340 0.000 0.000 0.262 230 Q C 1.585 177.690 176.000 0.175 0.000 0.981 230 Q CA 0.466 56.400 55.803 0.218 0.000 0.905 230 Q CB 0.463 29.401 28.738 0.333 0.000 1.186 230 Q HN 0.413 nan 8.270 nan 0.000 0.399 231 G N 4.376 113.272 108.800 0.159 0.000 2.476 231 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 231 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 231 G C 1.258 176.242 174.900 0.140 0.000 1.164 231 G CA 0.909 46.087 45.100 0.130 0.000 0.768 231 G HN 0.804 nan 8.290 nan 0.000 0.560 232 R N 0.592 121.200 120.500 0.179 0.000 2.083 232 R HA -0.042 4.298 4.340 0.000 0.000 0.237 232 R C 2.849 179.305 176.300 0.261 0.000 1.137 232 R CA 1.708 57.933 56.100 0.209 0.000 0.951 232 R CB -0.435 30.011 30.300 0.244 0.000 0.851 232 R HN 0.307 nan 8.270 nan 0.000 0.434 233 A N 0.943 123.903 122.820 0.232 0.000 1.898 233 A HA -0.093 4.227 4.320 0.000 0.000 0.216 233 A C 2.227 179.841 177.584 0.050 0.000 1.181 233 A CA 1.097 53.154 52.037 0.034 0.000 0.620 233 A CB -0.509 18.432 19.000 -0.098 0.000 0.819 233 A HN 0.354 nan 8.150 nan 0.000 0.442 234 L N -0.014 121.256 121.223 0.079 0.000 2.079 234 L HA -0.196 4.144 4.340 0.000 0.000 0.210 234 L C 1.734 178.641 176.870 0.062 0.000 1.081 234 L CA 1.106 55.984 54.840 0.063 0.000 0.752 234 L CB -0.529 41.569 42.059 0.065 0.000 0.896 234 L HN 0.372 nan 8.230 nan 0.000 0.433 235 N N -1.012 117.732 118.700 0.074 0.000 2.515 235 N HA -0.027 4.713 4.740 0.000 0.000 0.185 235 N C 0.273 175.813 175.510 0.051 0.000 1.109 235 N CA 0.468 53.553 53.050 0.059 0.000 0.903 235 N CB -0.039 38.483 38.487 0.058 0.000 0.969 235 N HN 0.223 nan 8.380 nan 0.000 0.450 236 T N 2.681 117.277 114.554 0.070 0.000 2.767 236 T HA 0.320 4.671 4.350 0.000 0.000 0.288 236 T C -2.433 172.312 174.700 0.074 0.000 0.963 236 T CA -1.252 60.877 62.100 0.049 0.000 1.019 236 T CB 1.778 70.716 68.868 0.117 0.000 0.923 236 T HN -0.075 nan 8.240 nan 0.000 0.468 237 P HA 0.103 nan 4.420 nan 0.000 0.264 237 P C 0.435 177.882 177.300 0.244 0.000 1.193 237 P CA -0.212 62.971 63.100 0.138 0.000 0.763 237 P CB 0.155 31.935 31.700 0.134 0.000 0.810 238 T N 0.713 115.385 114.554 0.197 0.000 2.903 238 T HA 0.083 4.434 4.350 0.000 0.000 0.314 238 T C 1.275 176.081 174.700 0.176 0.000 1.078 238 T CA -0.312 61.912 62.100 0.207 0.000 1.114 238 T CB 0.178 69.189 68.868 0.239 0.000 0.987 238 T HN 0.186 nan 8.240 nan 0.000 0.548 239 L N 0.885 122.095 121.223 -0.022 0.000 2.313 239 L HA 0.106 4.446 4.340 0.000 0.000 0.214 239 L C 2.212 178.967 176.870 -0.192 0.000 1.119 239 L CA 0.803 55.510 54.840 -0.222 0.000 0.809 239 L CB -0.483 41.278 42.059 -0.496 0.000 0.933 239 L HN 0.688 nan 8.230 nan 0.000 0.449 240 F N 0.091 120.046 119.950 0.008 0.000 2.234 240 F HA -0.127 4.400 4.527 0.000 0.000 0.299 240 F C 2.285 178.091 175.800 0.009 0.000 1.087 240 F CA 0.915 58.904 58.000 -0.018 0.000 1.340 240 F CB -0.253 38.710 39.000 -0.063 0.000 1.031 240 F HN 0.012 nan 8.300 nan 0.000 0.500 241 A N -2.063 120.879 122.820 0.203 0.000 2.423 241 A HA 0.058 4.378 4.320 0.000 0.000 0.246 241 A C 0.406 178.047 177.584 0.096 0.000 1.278 241 A CA -0.196 51.916 52.037 0.124 0.000 0.903 241 A CB -0.811 18.247 19.000 0.097 0.000 0.997 241 A HN 0.249 nan 8.150 nan 0.000 0.510 242 H N 0.916 119.999 119.070 0.023 0.000 2.803 242 H HA 0.060 4.616 4.556 0.000 0.000 0.330 242 H C 0.058 175.381 175.328 -0.008 0.000 1.057 242 H CA 0.106 56.158 56.048 0.007 0.000 1.458 242 H CB 0.854 30.595 29.762 -0.035 0.000 1.470 242 H HN 0.252 nan 8.280 nan 0.000 0.560 243 D N 2.994 123.338 120.400 -0.093 0.000 2.123 243 D HA -0.142 4.498 4.640 0.000 0.000 0.196 243 D C 1.641 178.013 176.300 0.119 0.000 0.992 243 D CA 1.627 55.629 54.000 0.003 0.000 0.833 243 D CB -0.070 40.688 40.800 -0.070 0.000 0.954 243 D HN 0.604 nan 8.370 nan 0.000 0.455 244 T N 1.505 116.249 114.554 0.317 0.000 2.708 244 T HA -0.095 4.255 4.350 0.000 0.000 0.266 244 T C 2.020 176.751 174.700 0.051 0.000 1.037 244 T CA 0.488 62.681 62.100 0.156 0.000 1.146 244 T CB -0.004 68.924 68.868 0.100 0.000 0.865 244 T HN 0.074 nan 8.240 nan 0.000 0.435 245 I N 1.454 122.045 120.570 0.035 0.000 2.226 245 I HA -0.102 4.068 4.170 0.000 0.000 0.245 245 I C 2.292 178.418 176.117 0.015 0.000 1.100 245 I CA 1.452 62.730 61.300 -0.036 0.000 1.374 245 I CB -0.985 36.959 38.000 -0.093 0.000 1.057 245 I HN 0.298 nan 8.210 nan 0.000 0.413 246 K N 0.847 121.272 120.400 0.041 0.000 2.057 246 K HA -0.086 4.234 4.320 0.000 0.000 0.206 246 K C 2.248 178.853 176.600 0.007 0.000 1.050 246 K CA 1.427 57.732 56.287 0.030 0.000 0.935 246 K CB -0.153 32.366 32.500 0.033 0.000 0.715 246 K HN 0.276 nan 8.250 nan 0.000 0.439 247 A N 1.822 124.645 122.820 0.006 0.000 1.865 247 A HA -0.174 4.146 4.320 0.000 0.000 0.217 247 A C 2.155 179.714 177.584 -0.042 0.000 1.191 247 A CA 1.416 53.441 52.037 -0.019 0.000 0.623 247 A CB -0.668 18.325 19.000 -0.011 0.000 0.826 247 A HN 0.173 nan 8.150 nan 0.000 0.444 248 I N -0.267 120.293 120.570 -0.015 0.000 2.226 248 I HA -0.292 3.878 4.170 0.000 0.000 0.245 248 I C 2.983 179.117 176.117 0.029 0.000 1.100 248 I CA 1.018 62.322 61.300 0.007 0.000 1.374 248 I CB -0.382 37.667 38.000 0.081 0.000 1.057 248 I HN 0.378 nan 8.210 nan 0.000 0.413 249 A N 0.852 123.689 122.820 0.029 0.000 1.883 249 A HA -0.211 4.109 4.320 0.000 0.000 0.217 249 A C 2.562 180.118 177.584 -0.046 0.000 1.186 249 A CA 2.067 54.107 52.037 0.005 0.000 0.624 249 A CB -0.941 18.069 19.000 0.017 0.000 0.822 249 A HN 0.435 nan 8.150 nan 0.000 0.444 250 A N -0.346 122.442 122.820 -0.053 0.000 1.902 250 A HA -0.185 4.135 4.320 0.000 0.000 0.217 250 A C 2.148 179.658 177.584 -0.124 0.000 1.181 250 A CA 2.020 54.015 52.037 -0.070 0.000 0.623 250 A CB -0.522 18.445 19.000 -0.055 0.000 0.818 250 A HN 0.549 nan 8.150 nan 0.000 0.443 251 K N -1.510 118.770 120.400 -0.200 0.000 2.074 251 K HA -0.214 4.106 4.320 0.000 0.000 0.209 251 K C 1.117 177.448 176.600 -0.449 0.000 1.048 251 K CA 1.993 58.059 56.287 -0.369 0.000 0.926 251 K CB -0.279 31.880 32.500 -0.568 0.000 0.713 251 K HN 0.582 nan 8.250 nan 0.000 0.444 252 Y N -0.120 120.117 120.300 -0.106 0.000 2.458 252 Y HA 0.140 4.690 4.550 0.000 0.000 0.256 252 Y C 0.288 176.068 175.900 -0.200 0.000 1.159 252 Y CA -0.006 57.996 58.100 -0.163 0.000 1.261 252 Y CB -0.068 38.209 38.460 -0.306 0.000 1.119 252 Y HN 0.241 nan 8.280 nan 0.000 0.524 253 N N 0.842 119.505 118.700 -0.061 0.000 2.756 253 N HA -0.193 4.547 4.740 0.000 0.000 0.248 253 N C -1.139 174.314 175.510 -0.095 0.000 1.062 253 N CA 0.454 53.469 53.050 -0.060 0.000 0.696 253 N CB -0.560 37.909 38.487 -0.031 0.000 0.946 253 N HN 0.033 nan 8.380 nan 0.000 0.548 254 K N -0.696 119.619 120.400 -0.142 0.000 2.378 254 K HA 0.582 4.902 4.320 0.000 0.000 0.244 254 K C 0.259 176.822 176.600 -0.061 0.000 1.039 254 K CA -0.287 55.897 56.287 -0.172 0.000 0.863 254 K CB 0.655 32.857 32.500 -0.495 0.000 1.326 254 K HN 0.283 nan 8.250 nan 0.000 0.460 255 T N -2.189 112.369 114.554 0.006 0.000 2.922 255 T HA 0.293 4.643 4.350 0.000 0.000 0.285 255 T C -1.940 172.821 174.700 0.101 0.000 1.005 255 T CA -1.687 60.447 62.100 0.058 0.000 1.061 255 T CB 1.389 70.306 68.868 0.082 0.000 1.007 255 T HN 0.067 nan 8.240 nan 0.000 0.502 256 P HA -0.070 nan 4.420 nan 0.000 0.216 256 P C 1.696 179.100 177.300 0.173 0.000 1.150 256 P CA 1.575 64.753 63.100 0.130 0.000 0.837 256 P CB -0.253 31.547 31.700 0.167 0.000 0.786 257 A N 0.031 123.013 122.820 0.271 0.000 1.883 257 A HA -0.277 4.043 4.320 0.000 0.000 0.217 257 A C 2.141 179.925 177.584 0.334 0.000 1.186 257 A CA 1.931 54.172 52.037 0.340 0.000 0.624 257 A CB -1.312 17.837 19.000 0.248 0.000 0.822 257 A HN 0.200 nan 8.150 nan 0.000 0.444 258 E N -0.549 119.819 120.200 0.281 0.000 2.077 258 E HA -0.122 4.228 4.350 0.000 0.000 0.193 258 E C 1.974 178.789 176.600 0.358 0.000 0.989 258 E CA 1.249 57.854 56.400 0.341 0.000 0.800 258 E CB -0.273 29.660 29.700 0.389 0.000 0.746 258 E HN 0.403 nan 8.360 nan 0.000 0.452 259 V N 1.409 121.526 119.914 0.337 0.000 2.343 259 V HA -0.242 3.878 4.120 0.000 0.000 0.247 259 V C 2.265 178.464 176.094 0.175 0.000 1.051 259 V CA 1.392 63.899 62.300 0.346 0.000 1.036 259 V CB -0.372 31.582 31.823 0.219 0.000 0.654 259 V HN 0.271 nan 8.190 nan 0.000 0.451 260 L N -0.903 120.384 121.223 0.105 0.000 2.131 260 L HA -0.176 4.164 4.340 0.000 0.000 0.210 260 L C 2.292 179.185 176.870 0.039 0.000 1.092 260 L CA 1.439 56.306 54.840 0.044 0.000 0.759 260 L CB -0.388 41.716 42.059 0.074 0.000 0.903 260 L HN 0.316 nan 8.230 nan 0.000 0.435 261 L N -1.161 119.987 121.223 -0.126 0.000 2.162 261 L HA -0.087 4.253 4.340 0.000 0.000 0.205 261 L C 2.710 179.258 176.870 -0.536 0.000 1.086 261 L CA 0.346 54.876 54.840 -0.516 0.000 0.778 261 L CB -0.318 41.069 42.059 -1.120 0.000 0.928 261 L HN 0.148 nan 8.230 nan 0.000 0.446 262 R N 0.144 120.439 120.500 -0.343 0.000 2.096 262 R HA -0.243 4.097 4.340 0.000 0.000 0.235 262 R C 2.006 178.332 176.300 0.043 0.000 1.127 262 R CA 1.486 57.544 56.100 -0.069 0.000 0.968 262 R CB -0.960 29.225 30.300 -0.192 0.000 0.861 262 R HN 0.431 nan 8.270 nan 0.000 0.440 263 W N 0.337 121.590 121.300 -0.078 0.000 2.331 263 W HA -0.174 4.486 4.660 0.000 0.000 0.291 263 W C 1.642 178.246 176.519 0.142 0.000 1.214 263 W CA 2.334 59.706 57.345 0.045 0.000 1.228 263 W CB -0.346 29.108 29.460 -0.010 0.000 1.135 263 W HN 0.192 nan 8.180 nan 0.000 0.537 264 A N 0.160 122.981 122.820 0.001 0.000 1.887 264 A HA 0.210 4.530 4.320 0.000 0.000 0.212 264 A C 2.090 179.615 177.584 -0.099 0.000 1.198 264 A CA 1.517 53.455 52.037 -0.164 0.000 0.628 264 A CB -1.440 17.568 19.000 0.013 0.000 0.847 264 A HN 0.322 nan 8.150 nan 0.000 0.449 265 A N -0.459 122.363 122.820 0.003 0.000 1.917 265 A HA -0.284 4.036 4.320 0.000 0.000 0.219 265 A C 2.158 179.755 177.584 0.022 0.000 1.182 265 A CA 1.996 54.081 52.037 0.080 0.000 0.633 265 A CB -0.686 18.517 19.000 0.338 0.000 0.819 265 A HN 0.633 nan 8.150 nan 0.000 0.448 266 Q N -0.701 119.113 119.800 0.024 0.000 2.226 266 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 266 Q C 1.410 177.378 176.000 -0.054 0.000 0.975 266 Q CA 1.092 56.906 55.803 0.018 0.000 0.866 266 Q CB -0.009 28.808 28.738 0.132 0.000 0.915 266 Q HN 0.642 nan 8.270 nan 0.000 0.440 267 R N -1.079 119.342 120.500 -0.132 0.000 2.480 267 R HA 0.148 4.489 4.340 0.000 0.000 0.277 267 R C 0.552 176.743 176.300 -0.183 0.000 1.008 267 R CA 0.458 56.422 56.100 -0.226 0.000 1.090 267 R CB 0.416 30.500 30.300 -0.359 0.000 1.234 267 R HN 0.356 nan 8.270 nan 0.000 0.549 268 G N 1.423 110.148 108.800 -0.124 0.000 2.160 268 G HA2 -0.282 3.679 3.960 0.000 0.000 0.251 268 G HA3 -0.282 3.679 3.960 0.000 0.000 0.251 268 G C 0.124 174.955 174.900 -0.114 0.000 1.008 268 G CA -0.084 44.953 45.100 -0.106 0.000 0.724 268 G HN 0.309 nan 8.290 nan 0.000 0.514 269 I N 1.125 121.621 120.570 -0.123 0.000 2.336 269 I HA 0.572 4.742 4.170 0.000 0.000 0.292 269 I C 0.955 177.038 176.117 -0.056 0.000 0.991 269 I CA -0.533 60.691 61.300 -0.127 0.000 1.227 269 I CB 1.633 39.513 38.000 -0.199 0.000 1.366 269 I HN 0.269 nan 8.210 nan 0.000 0.466 270 A N 6.560 129.353 122.820 -0.045 0.000 2.371 270 A HA 0.603 4.923 4.320 0.000 0.000 0.257 270 A C -0.194 177.407 177.584 0.028 0.000 1.089 270 A CA -0.344 51.690 52.037 -0.006 0.000 0.794 270 A CB 0.629 19.610 19.000 -0.032 0.000 1.029 270 A HN 0.631 nan 8.150 nan 0.000 0.488 271 V N 0.011 119.966 119.914 0.070 0.000 2.823 271 V HA 0.781 4.901 4.120 0.000 0.000 0.312 271 V C -0.267 175.893 176.094 0.109 0.000 1.072 271 V CA -0.578 61.770 62.300 0.079 0.000 0.937 271 V CB 1.655 33.512 31.823 0.057 0.000 1.013 271 V HN 1.045 nan 8.190 nan 0.000 0.430 272 I N -0.126 120.506 120.570 0.102 0.000 2.948 272 I HA 0.515 4.685 4.170 0.000 0.000 0.308 272 I C -2.525 173.637 176.117 0.075 0.000 1.478 272 I CA -1.623 59.744 61.300 0.111 0.000 0.843 272 I CB 1.171 39.243 38.000 0.119 0.000 2.100 272 I HN 0.458 nan 8.210 nan 0.000 0.625 273 P HA -0.032 nan 4.420 nan 0.000 0.267 273 P C -0.373 176.924 177.300 -0.006 0.000 1.200 273 P CA -0.135 63.005 63.100 0.067 0.000 0.772 273 P CB 0.876 32.682 31.700 0.177 0.000 0.855 274 R N 2.135 122.650 120.500 0.024 0.000 2.220 274 R HA 0.278 4.618 4.340 0.000 0.000 0.340 274 R C -0.594 175.651 176.300 -0.092 0.000 1.076 274 R CA 0.045 56.060 56.100 -0.141 0.000 0.920 274 R CB -0.639 29.621 30.300 -0.068 0.000 1.062 274 R HN 0.279 nan 8.270 nan 0.000 0.469 275 S N 4.560 120.117 115.700 -0.239 0.000 2.404 275 S HA 0.145 4.615 4.470 0.000 0.000 0.309 275 S C 0.087 174.674 174.600 -0.022 0.000 1.076 275 S CA -0.821 57.358 58.200 -0.036 0.000 1.095 275 S CB 0.488 63.735 63.200 0.078 0.000 0.972 275 S HN 0.756 nan 8.310 nan 0.000 0.484 276 N N 3.674 122.368 118.700 -0.009 0.000 2.234 276 N HA 0.209 4.949 4.740 0.000 0.000 0.227 276 N C -0.487 175.034 175.510 0.018 0.000 1.151 276 N CA -0.111 52.938 53.050 -0.002 0.000 0.865 276 N CB 0.099 38.555 38.487 -0.052 0.000 1.066 276 N HN 0.428 nan 8.380 nan 0.000 0.515 277 L N -0.683 120.565 121.223 0.041 0.000 2.505 277 L HA 0.387 4.728 4.340 0.000 0.000 0.259 277 L C -1.992 174.918 176.870 0.067 0.000 0.952 277 L CA -1.854 53.008 54.840 0.036 0.000 0.840 277 L CB 2.776 44.838 42.059 0.004 0.000 1.358 277 L HN -0.333 nan 8.230 nan 0.000 0.409 278 P HA -0.217 nan 4.420 nan 0.000 0.215 278 P C 1.270 178.620 177.300 0.083 0.000 1.157 278 P CA 1.236 64.382 63.100 0.076 0.000 0.874 278 P CB 0.365 32.098 31.700 0.057 0.000 0.790 279 E N -0.157 120.079 120.200 0.060 0.000 2.118 279 E HA -0.245 4.106 4.350 0.000 0.000 0.195 279 E C 2.024 178.676 176.600 0.085 0.000 0.992 279 E CA 1.162 57.598 56.400 0.060 0.000 0.804 279 E CB -0.159 29.559 29.700 0.030 0.000 0.741 279 E HN 0.117 nan 8.360 nan 0.000 0.458 280 R N 0.107 120.657 120.500 0.083 0.000 2.115 280 R HA -0.034 4.306 4.340 0.000 0.000 0.230 280 R C 2.603 179.021 176.300 0.197 0.000 1.111 280 R CA 0.808 56.977 56.100 0.115 0.000 0.976 280 R CB -0.247 30.096 30.300 0.072 0.000 0.870 280 R HN 0.280 nan 8.270 nan 0.000 0.445 281 L N 0.380 121.725 121.223 0.203 0.000 2.013 281 L HA -0.245 4.095 4.340 0.000 0.000 0.212 281 L C 2.222 179.318 176.870 0.377 0.000 1.073 281 L CA 1.460 56.483 54.840 0.306 0.000 0.753 281 L CB -0.291 41.921 42.059 0.256 0.000 0.890 281 L HN 0.090 nan 8.230 nan 0.000 0.432 282 V N -0.813 119.244 119.914 0.239 0.000 2.323 282 V HA -0.277 3.843 4.120 0.000 0.000 0.244 282 V C 2.356 178.563 176.094 0.189 0.000 1.041 282 V CA 1.552 63.961 62.300 0.182 0.000 1.025 282 V CB -0.544 31.349 31.823 0.118 0.000 0.656 282 V HN 0.489 nan 8.190 nan 0.000 0.451 283 Q N 0.423 120.339 119.800 0.193 0.000 2.077 283 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 283 Q C 1.903 178.101 176.000 0.329 0.000 0.989 283 Q CA 1.763 57.697 55.803 0.218 0.000 0.853 283 Q CB -0.348 28.499 28.738 0.182 0.000 0.907 283 Q HN 0.593 nan 8.270 nan 0.000 0.418 284 N N 0.652 119.580 118.700 0.379 0.000 2.609 284 N HA -0.106 4.634 4.740 0.000 0.000 0.190 284 N C 0.784 176.624 175.510 0.550 0.000 1.157 284 N CA 0.873 54.228 53.050 0.508 0.000 0.918 284 N CB 0.045 38.819 38.487 0.478 0.000 0.978 284 N HN 0.382 nan 8.380 nan 0.000 0.448 285 R N -2.174 118.513 120.500 0.312 0.000 2.549 285 R HA 0.352 4.692 4.340 0.000 0.000 0.344 285 R C 0.010 176.208 176.300 -0.170 0.000 0.979 285 R CA -0.213 55.891 56.100 0.006 0.000 1.140 285 R CB 0.055 30.181 30.300 -0.289 0.000 1.377 285 R HN -0.161 nan 8.270 nan 0.000 0.541 286 S N 0.804 116.478 115.700 -0.043 0.000 2.751 286 S HA 0.162 4.632 4.470 0.000 0.000 0.247 286 S C -0.077 174.525 174.600 0.003 0.000 1.103 286 S CA -0.833 57.318 58.200 -0.083 0.000 1.090 286 S CB -0.153 63.056 63.200 0.014 0.000 0.928 286 S HN 0.456 nan 8.310 nan 0.000 0.502 287 F N -0.074 119.954 119.950 0.131 0.000 2.698 287 F HA 0.418 4.945 4.527 0.000 0.000 0.295 287 F C 0.578 176.478 175.800 0.167 0.000 1.124 287 F CA -0.473 57.653 58.000 0.210 0.000 1.426 287 F CB -0.536 38.605 39.000 0.235 0.000 1.120 287 F HN 0.032 nan 8.300 nan 0.000 0.583 288 N N 2.016 120.538 118.700 -0.298 0.000 3.127 288 N HA 0.013 4.753 4.740 0.000 0.000 0.317 288 N C 0.654 176.142 175.510 -0.037 0.000 1.242 288 N CA 0.915 53.868 53.050 -0.163 0.000 1.203 288 N CB -0.231 38.083 38.487 -0.288 0.000 1.462 288 N HN 0.550 nan 8.380 nan 0.000 0.546 289 T N -2.951 111.692 114.554 0.148 0.000 3.091 289 T HA 0.248 4.598 4.350 0.000 0.000 0.277 289 T C 0.094 174.980 174.700 0.310 0.000 0.996 289 T CA -0.378 61.844 62.100 0.203 0.000 0.897 289 T CB -0.251 68.752 68.868 0.225 0.000 1.109 289 T HN 0.179 nan 8.240 nan 0.000 0.534 290 F N -1.089 118.837 119.950 -0.040 0.000 2.741 290 F HA 0.824 5.351 4.527 0.000 0.000 0.313 290 F C -2.149 173.548 175.800 -0.173 0.000 1.153 290 F CA -1.739 56.178 58.000 -0.139 0.000 0.931 290 F CB 0.681 39.536 39.000 -0.242 0.000 1.335 290 F HN -0.257 nan 8.300 nan 0.000 0.460 291 D N 2.059 122.292 120.400 -0.278 0.000 2.362 291 D HA 0.512 5.152 4.640 0.000 0.000 0.247 291 D C -0.642 175.462 176.300 -0.327 0.000 1.050 291 D CA -0.193 53.632 54.000 -0.292 0.000 0.839 291 D CB 2.762 43.502 40.800 -0.101 0.000 1.283 291 D HN 0.552 nan 8.370 nan 0.000 0.477 292 L N 1.393 122.449 121.223 -0.278 0.000 2.371 292 L HA 0.285 4.625 4.340 0.000 0.000 0.272 292 L C 1.348 178.185 176.870 -0.054 0.000 1.124 292 L CA -0.377 54.305 54.840 -0.262 0.000 0.816 292 L CB 0.975 42.630 42.059 -0.674 0.000 1.129 292 L HN 0.417 nan 8.230 nan 0.000 0.448 293 T N -1.678 112.912 114.554 0.060 0.000 2.881 293 T HA 0.181 4.531 4.350 0.000 0.000 0.278 293 T C 0.922 175.763 174.700 0.234 0.000 0.982 293 T CA -0.766 61.431 62.100 0.163 0.000 0.989 293 T CB 1.501 70.474 68.868 0.175 0.000 1.058 293 T HN 0.651 nan 8.240 nan 0.000 0.529 294 K N 0.175 120.730 120.400 0.258 0.000 2.074 294 K HA -0.202 4.118 4.320 0.000 0.000 0.209 294 K C 1.894 178.636 176.600 0.236 0.000 1.048 294 K CA 1.857 58.315 56.287 0.286 0.000 0.926 294 K CB -0.201 32.399 32.500 0.167 0.000 0.713 294 K HN 0.668 nan 8.250 nan 0.000 0.444 295 E N 1.096 121.391 120.200 0.158 0.000 2.077 295 E HA -0.180 4.170 4.350 0.000 0.000 0.193 295 E C 1.716 178.383 176.600 0.110 0.000 0.989 295 E CA 1.550 58.020 56.400 0.118 0.000 0.800 295 E CB -0.226 29.526 29.700 0.087 0.000 0.746 295 E HN 0.364 nan 8.360 nan 0.000 0.452 296 D N -0.232 120.219 120.400 0.086 0.000 2.104 296 D HA -0.157 4.483 4.640 0.000 0.000 0.194 296 D C 1.787 178.090 176.300 0.005 0.000 0.994 296 D CA 0.945 54.951 54.000 0.011 0.000 0.830 296 D CB -0.370 40.397 40.800 -0.055 0.000 0.959 296 D HN 0.162 nan 8.370 nan 0.000 0.452 297 F N 1.640 121.686 119.950 0.160 0.000 2.171 297 F HA -0.095 4.432 4.527 0.000 0.000 0.300 297 F C 2.442 178.328 175.800 0.143 0.000 1.090 297 F CA 0.938 59.053 58.000 0.191 0.000 1.293 297 F CB -0.445 38.646 39.000 0.151 0.000 1.013 297 F HN -0.004 nan 8.300 nan 0.000 0.486 298 E N -0.341 120.024 120.200 0.275 0.000 2.150 298 E HA -0.174 4.176 4.350 0.000 0.000 0.193 298 E C 2.089 178.760 176.600 0.118 0.000 0.985 298 E CA 1.009 57.512 56.400 0.173 0.000 0.814 298 E CB -0.145 29.633 29.700 0.129 0.000 0.752 298 E HN 0.351 nan 8.360 nan 0.000 0.466 299 E N 0.780 121.036 120.200 0.093 0.000 2.046 299 E HA -0.105 4.245 4.350 0.000 0.000 0.190 299 E C 2.172 178.777 176.600 0.009 0.000 0.982 299 E CA 0.695 57.123 56.400 0.046 0.000 0.800 299 E CB -0.119 29.599 29.700 0.029 0.000 0.756 299 E HN 0.328 nan 8.360 nan 0.000 0.449 300 I N 1.107 121.672 120.570 -0.009 0.000 2.394 300 I HA -0.212 3.958 4.170 0.000 0.000 0.251 300 I C 2.359 178.435 176.117 -0.069 0.000 1.136 300 I CA 0.817 62.034 61.300 -0.138 0.000 1.425 300 I CB -0.314 37.532 38.000 -0.256 0.000 1.079 300 I HN -0.026 nan 8.210 nan 0.000 0.425 301 A N 0.968 123.846 122.820 0.097 0.000 2.024 301 A HA -0.221 4.099 4.320 0.000 0.000 0.220 301 A C 2.215 179.832 177.584 0.056 0.000 1.164 301 A CA 1.501 53.614 52.037 0.126 0.000 0.643 301 A CB -0.449 18.649 19.000 0.164 0.000 0.806 301 A HN 0.366 nan 8.150 nan 0.000 0.451 302 K N -0.215 120.205 120.400 0.032 0.000 2.362 302 K HA 0.057 4.377 4.320 0.000 0.000 0.200 302 K C 1.337 177.953 176.600 0.026 0.000 1.046 302 K CA 0.713 57.020 56.287 0.033 0.000 0.952 302 K CB -0.238 32.286 32.500 0.041 0.000 0.753 302 K HN 0.520 nan 8.250 nan 0.000 0.466 303 L N 0.548 121.754 121.223 -0.029 0.000 2.313 303 L HA -0.011 4.329 4.340 0.000 0.000 0.214 303 L C 0.610 177.530 176.870 0.083 0.000 1.119 303 L CA 0.153 54.987 54.840 -0.011 0.000 0.809 303 L CB -0.527 41.377 42.059 -0.259 0.000 0.933 303 L HN 0.120 nan 8.230 nan 0.000 0.449 304 D N 1.609 122.032 120.400 0.038 0.000 2.472 304 D HA 0.010 4.650 4.640 0.000 0.000 0.248 304 D C 0.780 177.112 176.300 0.054 0.000 1.174 304 D CA 0.496 54.529 54.000 0.056 0.000 0.883 304 D CB 0.521 41.350 40.800 0.047 0.000 1.149 304 D HN 0.334 nan 8.370 nan 0.000 0.488 305 I N 0.290 120.891 120.570 0.051 0.000 4.219 305 I HA 0.389 4.559 4.170 0.000 0.000 0.329 305 I C 1.027 177.116 176.117 -0.047 0.000 1.427 305 I CA -0.482 60.818 61.300 0.000 0.000 1.151 305 I CB 0.227 38.219 38.000 -0.013 0.000 1.369 305 I HN 0.479 nan 8.210 nan 0.000 0.521 306 G N 2.777 111.546 108.800 -0.052 0.000 2.249 306 G HA2 -0.287 3.673 3.960 0.000 0.000 0.273 306 G HA3 -0.287 3.673 3.960 0.000 0.000 0.273 306 G C -0.267 174.535 174.900 -0.163 0.000 1.036 306 G CA 0.415 45.451 45.100 -0.105 0.000 0.824 306 G HN 0.433 nan 8.290 nan 0.000 0.504 307 L N 0.697 121.815 121.223 -0.176 0.000 2.283 307 L HA 0.621 4.961 4.340 0.000 0.000 0.287 307 L C 0.689 177.252 176.870 -0.512 0.000 1.073 307 L CA -0.707 53.931 54.840 -0.337 0.000 0.822 307 L CB 0.620 42.449 42.059 -0.383 0.000 1.186 307 L HN 0.297 nan 8.230 nan 0.000 0.436 308 R N 3.879 124.074 120.500 -0.509 0.000 2.295 308 R HA 0.291 4.631 4.340 0.000 0.000 0.324 308 R C -0.169 175.816 176.300 -0.524 0.000 0.968 308 R CA -0.407 55.405 56.100 -0.479 0.000 0.837 308 R CB 0.651 30.747 30.300 -0.340 0.000 1.133 308 R HN 0.617 nan 8.270 nan 0.000 0.450 309 F N 1.207 121.059 119.950 -0.164 0.000 2.374 309 F HA 0.159 4.686 4.527 0.000 0.000 0.291 309 F C 0.988 176.559 175.800 -0.383 0.000 1.084 309 F CA 0.038 57.755 58.000 -0.472 0.000 1.413 309 F CB -0.012 38.313 39.000 -1.126 0.000 1.099 309 F HN 0.425 nan 8.300 nan 0.000 0.534 310 N N 1.004 119.758 118.700 0.090 0.000 2.678 310 N HA 0.107 4.847 4.740 0.000 0.000 0.231 310 N C -1.742 174.026 175.510 0.430 0.000 1.038 310 N CA -0.007 53.336 53.050 0.488 0.000 0.932 310 N CB -0.061 38.920 38.487 0.824 0.000 1.176 310 N HN -0.089 nan 8.380 nan 0.000 0.511 311 D N 3.036 123.643 120.400 0.345 0.000 2.542 311 D HA 0.373 5.013 4.640 0.000 0.000 0.252 311 D C -2.083 174.152 176.300 -0.109 0.000 1.222 311 D CA -2.105 52.043 54.000 0.247 0.000 0.895 311 D CB 2.186 43.106 40.800 0.200 0.000 1.207 311 D HN 0.209 nan 8.370 nan 0.000 0.558 312 P HA -0.060 nan 4.420 nan 0.000 0.223 312 P C 1.270 178.137 177.300 -0.722 0.000 1.144 312 P CA 0.462 62.651 63.100 -1.518 0.000 0.783 312 P CB 0.047 30.929 31.700 -1.364 0.000 0.771 313 W N 0.949 122.016 121.300 -0.387 0.000 2.392 313 W HA -0.131 4.529 4.660 0.000 0.000 0.279 313 W C 0.529 176.961 176.519 -0.146 0.000 1.225 313 W CA 1.262 58.471 57.345 -0.225 0.000 1.233 313 W CB -0.218 29.175 29.460 -0.111 0.000 1.122 313 W HN 0.028 nan 8.180 nan 0.000 0.561 314 D N -0.447 119.950 120.400 -0.005 0.000 2.183 314 D HA -0.153 4.487 4.640 0.000 0.000 0.203 314 D C 1.853 178.224 176.300 0.120 0.000 0.969 314 D CA 1.242 55.307 54.000 0.108 0.000 0.842 314 D CB -0.935 40.044 40.800 0.297 0.000 0.957 314 D HN 0.196 nan 8.370 nan 0.000 0.484 315 W N 0.979 122.170 121.300 -0.181 0.000 2.408 315 W HA 0.015 4.675 4.660 0.000 0.000 0.311 315 W C 0.949 177.059 176.519 -0.681 0.000 1.190 315 W CA 0.501 57.618 57.345 -0.380 0.000 1.321 315 W CB -0.773 28.324 29.460 -0.606 0.000 1.143 315 W HN -0.020 nan 8.180 nan 0.000 0.501 316 D N -2.034 118.027 120.400 -0.565 0.000 3.279 316 D HA 0.048 4.688 4.640 0.000 0.000 0.336 316 D C -0.806 175.077 176.300 -0.695 0.000 1.512 316 D CA -0.170 53.391 54.000 -0.733 0.000 0.754 316 D CB -1.265 38.789 40.800 -1.243 0.000 1.278 316 D HN 0.004 nan 8.370 nan 0.000 0.553 317 N N 0.385 118.512 118.700 -0.955 0.000 2.714 317 N HA -0.217 4.523 4.740 0.000 0.000 0.252 317 N C -0.526 174.459 175.510 -0.874 0.000 1.014 317 N CA 0.621 52.692 53.050 -1.631 0.000 0.735 317 N CB -0.940 36.636 38.487 -1.519 0.000 0.924 317 N HN 0.466 nan 8.380 nan 0.000 0.540 318 I N 1.188 121.449 120.570 -0.514 0.000 2.379 318 I HA 0.125 4.295 4.170 0.000 0.000 0.290 318 I C -1.141 174.945 176.117 -0.052 0.000 1.063 318 I CA -1.840 59.265 61.300 -0.324 0.000 1.351 318 I CB 0.684 38.438 38.000 -0.410 0.000 1.410 318 I HN -0.021 nan 8.210 nan 0.000 0.505 319 P HA -0.044 nan 4.420 nan 0.000 0.285 319 P C 1.141 178.358 177.300 -0.138 0.000 1.521 319 P CA 0.261 63.402 63.100 0.069 0.000 0.792 319 P CB -0.006 31.716 31.700 0.036 0.000 1.613 320 I N -1.121 119.279 120.570 -0.284 0.000 2.286 320 I HA -0.157 4.013 4.170 0.000 0.000 0.248 320 I C 1.322 177.044 176.117 -0.658 0.000 1.115 320 I CA 1.511 62.465 61.300 -0.577 0.000 1.392 320 I CB -1.188 36.287 38.000 -0.874 0.000 1.065 320 I HN -0.014 nan 8.210 nan 0.000 0.418 321 F N 0.110 120.021 119.950 -0.064 0.000 2.791 321 F HA 0.253 4.780 4.527 0.000 0.000 0.308 321 F C 0.559 176.281 175.800 -0.131 0.000 1.138 321 F CA -0.684 57.267 58.000 -0.081 0.000 1.294 321 F CB -0.443 38.520 39.000 -0.061 0.000 0.975 321 F HN -0.221 nan 8.300 nan 0.000 0.512 322 V N 0.000 119.888 119.914 -0.044 0.000 2.409 322 V HA 0.000 4.120 4.120 0.000 0.000 0.244 322 V CA 0.000 62.222 62.300 -0.129 0.000 1.235 322 V CB 0.000 31.664 31.823 -0.266 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556