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 2qdr_1_A DATA FIRST_RESID 16 DATA SEQUENCE FLHIASVKED WGGDGRGRXN LSGRRTAIAK EYLPRQYQFF DTNTVXEKQG DATA SEQUENCE WRVRGXPDNI APGSRRLLTW HDSGASTSRV VLPPKFEAPS GIFTADLEIF DATA SEQUENCE VIKGAIQLGE WQLNKHSYSF IPAGVRIGSW KVLGGEEAEI LWXENGSVPL DATA SEQUENCE EYKYAQEDHP DARLSDFIPA LDSKLLPWGK ADTVQFVQAN KKWLRKDING DATA SEQUENCE GGVWLLAILP HFDNKYQXIQ PYNEEGYCLT GYCDVGDYRI VKDHYWYCPS DATA SEQUENCE FSTLPRHITD DGGLFFVRVD RDLSKVATVL SYAPQ 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 16 F HA 0.000 nan 4.527 nan 0.000 0.279 16 F C 0.000 175.843 175.800 0.072 0.000 0.967 16 F CA 0.000 58.061 58.000 0.102 0.000 1.383 16 F CB 0.000 39.085 39.000 0.142 0.000 1.145 17 L N 0.074 121.275 121.223 -0.037 0.000 3.497 17 L HA -0.256 4.088 4.340 0.006 0.000 0.054 17 L C 0.525 177.280 176.870 -0.192 0.000 4.400 17 L CA 3.136 57.825 54.840 -0.252 0.000 0.545 17 L CB -2.093 39.568 42.059 -0.664 0.000 3.530 17 L HN 1.465 nan 8.230 nan 0.000 0.785 18 H N 1.051 120.069 119.070 -0.087 0.000 2.944 18 H HA 0.647 5.206 4.556 0.006 0.000 0.278 18 H C 0.445 175.765 175.328 -0.012 0.000 1.083 18 H CA 1.261 57.288 56.048 -0.036 0.000 1.479 18 H CB 0.260 30.012 29.762 -0.016 0.000 1.486 18 H HN 0.660 nan 8.280 nan 0.000 0.493 19 I N 0.272 120.883 120.570 0.067 0.000 2.908 19 I HA 0.618 4.792 4.170 0.006 0.000 0.300 19 I C 0.752 176.895 176.117 0.042 0.000 1.385 19 I CA -0.866 60.466 61.300 0.053 0.000 1.004 19 I CB 0.986 39.006 38.000 0.034 0.000 1.309 19 I HN 0.910 nan 8.210 nan 0.000 0.449 20 A N 2.509 125.353 122.820 0.041 0.000 2.905 20 A HA 0.148 4.472 4.320 0.006 0.000 0.260 20 A C 0.805 178.414 177.584 0.042 0.000 1.398 20 A CA 1.021 53.081 52.037 0.038 0.000 0.840 20 A CB -2.253 16.768 19.000 0.035 0.000 1.059 20 A HN 2.843 nan 8.150 nan 0.000 0.647 21 S N -0.083 115.645 115.700 0.046 0.000 2.457 21 S HA 0.469 4.942 4.470 0.006 0.000 0.294 21 S C 0.305 174.918 174.600 0.022 0.000 1.201 21 S CA -0.020 58.207 58.200 0.044 0.000 1.112 21 S CB 0.700 63.934 63.200 0.055 0.000 1.018 21 S HN 1.338 nan 8.310 nan 0.000 0.511 22 V N 3.925 123.850 119.914 0.017 0.000 2.740 22 V HA 0.101 4.224 4.120 0.006 0.000 0.303 22 V C 1.006 177.074 176.094 -0.043 0.000 1.054 22 V CA -0.476 61.819 62.300 -0.008 0.000 1.106 22 V CB 0.382 32.202 31.823 -0.005 0.000 0.957 22 V HN 0.893 nan 8.190 nan 0.000 0.486 23 K N 2.972 123.332 120.400 -0.066 0.000 2.276 23 K HA 0.186 4.509 4.320 0.006 0.000 0.259 23 K C -0.044 176.455 176.600 -0.169 0.000 1.001 23 K CA -0.466 55.749 56.287 -0.120 0.000 0.927 23 K CB 0.471 32.900 32.500 -0.119 0.000 0.969 23 K HN 0.856 nan 8.250 nan 0.000 0.490 24 E N 1.084 121.113 120.200 -0.285 0.000 2.227 24 E HA 0.071 4.424 4.350 0.006 0.000 0.282 24 E C 0.576 176.929 176.600 -0.412 0.000 1.015 24 E CA -0.414 55.766 56.400 -0.367 0.000 0.823 24 E CB 1.060 30.459 29.700 -0.502 0.000 1.081 24 E HN 0.532 nan 8.360 nan 0.000 0.396 25 D N 3.533 123.820 120.400 -0.189 0.000 2.248 25 D HA -0.238 4.405 4.640 0.006 0.000 0.189 25 D C 1.262 177.611 176.300 0.081 0.000 1.011 25 D CA 1.611 55.601 54.000 -0.017 0.000 0.868 25 D CB 0.079 40.934 40.800 0.093 0.000 0.931 25 D HN 0.767 nan 8.370 nan 0.000 0.449 26 W N -0.651 120.692 121.300 0.072 0.000 2.937 26 W HA 0.279 4.942 4.660 0.006 0.000 0.245 26 W C 0.824 177.428 176.519 0.141 0.000 1.306 26 W CA 0.802 58.199 57.345 0.088 0.000 1.470 26 W CB -0.377 29.009 29.460 -0.124 0.000 1.132 26 W HN 0.241 nan 8.180 nan 0.000 0.675 27 G N 0.546 109.120 108.800 -0.376 0.000 2.147 27 G HA2 -0.076 3.887 3.960 0.006 0.000 0.128 27 G HA3 -0.076 3.887 3.960 0.006 0.000 0.128 27 G C 0.350 174.812 174.900 -0.729 0.000 1.026 27 G CA -0.520 44.385 45.100 -0.325 0.000 0.693 27 G HN 0.606 nan 8.290 nan 0.000 0.499 28 G N 0.034 107.975 108.800 -1.431 0.000 2.580 28 G HA2 0.495 4.459 3.960 0.006 0.000 0.278 28 G HA3 0.495 4.459 3.960 0.006 0.000 0.278 28 G C 0.639 175.282 174.900 -0.429 0.000 1.212 28 G CA 0.442 44.916 45.100 -1.043 0.000 0.939 28 G HN 0.420 nan 8.290 nan 0.000 0.513 29 D N -2.262 118.008 120.400 -0.216 0.000 2.328 29 D HA 0.194 4.837 4.640 0.006 0.000 0.221 29 D C 1.615 177.869 176.300 -0.077 0.000 1.072 29 D CA 0.474 54.407 54.000 -0.111 0.000 0.850 29 D CB -0.123 40.647 40.800 -0.049 0.000 0.922 29 D HN 0.979 nan 8.370 nan 0.000 0.516 30 G N 1.084 109.830 108.800 -0.090 0.000 2.168 30 G HA2 -0.447 3.517 3.960 0.006 0.000 0.263 30 G HA3 -0.447 3.517 3.960 0.006 0.000 0.263 30 G C 1.236 176.142 174.900 0.009 0.000 0.977 30 G CA 0.479 45.556 45.100 -0.038 0.000 0.659 30 G HN 0.449 nan 8.290 nan 0.000 0.533 31 R N 0.178 120.687 120.500 0.015 0.000 2.148 31 R HA 0.098 4.441 4.340 0.006 0.000 0.227 31 R C 2.911 179.244 176.300 0.054 0.000 1.103 31 R CA 1.084 57.204 56.100 0.033 0.000 0.983 31 R CB -0.385 29.930 30.300 0.026 0.000 0.874 31 R HN 0.396 nan 8.270 nan 0.000 0.451 32 G N 1.038 109.878 108.800 0.066 0.000 2.450 32 G HA2 -0.216 3.748 3.960 0.006 0.000 0.220 32 G HA3 -0.216 3.748 3.960 0.006 0.000 0.220 32 G C 0.064 175.025 174.900 0.102 0.000 1.130 32 G CA 0.072 45.224 45.100 0.087 0.000 0.760 32 G HN 0.189 nan 8.290 nan 0.000 0.557 36 L N 0.157 121.439 121.223 0.098 0.000 2.465 36 L HA 0.114 4.458 4.340 0.006 0.000 0.224 36 L C 0.688 177.664 176.870 0.176 0.000 1.145 36 L CA 0.776 55.722 54.840 0.178 0.000 0.834 36 L CB -0.056 42.134 42.059 0.217 0.000 0.944 36 L HN -0.010 nan 8.230 nan 0.000 0.451 37 S N 0.015 115.730 115.700 0.025 0.000 2.572 37 S HA 0.287 4.760 4.470 0.006 0.000 0.279 37 S C 1.188 175.611 174.600 -0.295 0.000 1.341 37 S CA 0.088 58.243 58.200 -0.075 0.000 1.043 37 S CB 1.007 64.123 63.200 -0.141 0.000 0.887 37 S HN 0.512 nan 8.310 nan 0.000 0.516 38 G N 2.174 110.662 108.800 -0.520 0.000 2.379 38 G HA2 -0.282 3.681 3.960 0.006 0.000 0.297 38 G HA3 -0.282 3.681 3.960 0.006 0.000 0.297 38 G C -0.002 174.511 174.900 -0.646 0.000 1.004 38 G CA 0.260 44.646 45.100 -1.190 0.000 0.921 38 G HN 0.654 nan 8.290 nan 0.000 0.511 39 R N -0.777 119.570 120.500 -0.255 0.000 2.500 39 R HA 0.524 4.867 4.340 0.006 0.000 0.277 39 R C 0.693 176.848 176.300 -0.241 0.000 1.026 39 R CA -0.821 55.127 56.100 -0.254 0.000 1.058 39 R CB 1.114 31.164 30.300 -0.417 0.000 1.078 39 R HN 0.303 nan 8.270 nan 0.000 0.509 40 R N 1.182 121.398 120.500 -0.473 0.000 2.349 40 R HA 0.141 4.485 4.340 0.006 0.000 0.299 40 R C -0.195 175.674 176.300 -0.717 0.000 1.027 40 R CA -0.232 55.520 56.100 -0.579 0.000 0.958 40 R CB 1.028 30.799 30.300 -0.882 0.000 1.047 40 R HN 0.774 nan 8.270 nan 0.000 0.468 41 T N 0.539 114.858 114.554 -0.393 0.000 2.862 41 T HA 0.347 4.701 4.350 0.006 0.000 0.276 41 T C 1.287 175.848 174.700 -0.231 0.000 0.974 41 T CA -0.261 61.715 62.100 -0.207 0.000 0.966 41 T CB 1.565 70.450 68.868 0.028 0.000 1.072 41 T HN 0.607 nan 8.240 nan 0.000 0.538 42 A N 0.556 123.281 122.820 -0.158 0.000 2.015 42 A HA 0.116 4.439 4.320 0.006 0.000 0.219 42 A C 2.165 179.612 177.584 -0.229 0.000 1.163 42 A CA 1.290 53.270 52.037 -0.094 0.000 0.646 42 A CB -1.047 17.824 19.000 -0.215 0.000 0.806 42 A HN 0.976 nan 8.150 nan 0.000 0.448 43 I N -4.458 115.867 120.570 -0.408 0.000 3.883 43 I HA 0.529 4.702 4.170 0.006 0.000 0.326 43 I C 0.591 176.633 176.117 -0.125 0.000 1.283 43 I CA 0.173 61.322 61.300 -0.251 0.000 1.161 43 I CB 0.131 37.967 38.000 -0.274 0.000 1.012 43 I HN 0.155 nan 8.210 nan 0.000 0.421 44 A N 0.999 123.748 122.820 -0.119 0.000 2.386 44 A HA 0.714 5.037 4.320 0.006 0.000 0.311 44 A C 0.894 178.431 177.584 -0.079 0.000 1.068 44 A CA -0.097 51.889 52.037 -0.085 0.000 0.743 44 A CB 1.426 20.378 19.000 -0.081 0.000 1.258 44 A HN 0.182 nan 8.150 nan 0.000 0.429 45 K N 0.640 121.012 120.400 -0.046 0.000 2.283 45 K HA 0.132 4.456 4.320 0.006 0.000 0.202 45 K C 0.489 177.068 176.600 -0.036 0.000 1.048 45 K CA 1.863 58.136 56.287 -0.023 0.000 0.948 45 K CB -0.196 32.299 32.500 -0.008 0.000 0.742 45 K HN 0.782 nan 8.250 nan 0.000 0.458 46 E N -2.613 117.556 120.200 -0.052 0.000 2.454 46 E HA 0.240 4.593 4.350 0.006 0.000 0.279 46 E C -1.553 175.040 176.600 -0.011 0.000 1.029 46 E CA -1.098 55.284 56.400 -0.031 0.000 0.831 46 E CB 0.546 30.248 29.700 0.003 0.000 1.405 46 E HN 0.229 nan 8.360 nan 0.000 0.463 47 Y N 1.661 121.913 120.300 -0.080 0.000 2.544 47 Y HA 0.213 4.767 4.550 0.006 0.000 0.330 47 Y C -0.469 175.430 175.900 -0.002 0.000 1.136 47 Y CA 0.170 58.247 58.100 -0.038 0.000 1.417 47 Y CB 0.086 38.547 38.460 0.002 0.000 1.229 47 Y HN 0.259 nan 8.280 nan 0.000 0.532 48 L N 10.215 131.166 121.223 -0.453 0.000 2.283 48 L HA 0.378 4.721 4.340 0.006 0.000 0.281 48 L C -2.293 174.147 176.870 -0.717 0.000 1.033 48 L CA -2.122 52.443 54.840 -0.459 0.000 0.848 48 L CB 0.820 42.746 42.059 -0.221 0.000 1.226 48 L HN 0.561 nan 8.230 nan 0.000 0.429 49 P HA 0.134 nan 4.420 nan 0.000 0.271 49 P C -0.128 177.051 177.300 -0.202 0.000 1.216 49 P CA -0.274 62.493 63.100 -0.554 0.000 0.776 49 P CB 0.468 32.009 31.700 -0.265 0.000 0.881 50 R N -1.207 119.263 120.500 -0.050 0.000 3.741 50 R HA -0.237 4.106 4.340 0.006 0.000 0.292 50 R C 0.008 176.271 176.300 -0.061 0.000 1.176 50 R CA 0.612 56.715 56.100 0.005 0.000 0.794 50 R CB -2.011 28.316 30.300 0.044 0.000 1.213 50 R HN 0.493 nan 8.270 nan 0.000 0.494 51 Q N 1.097 120.823 119.800 -0.123 0.000 2.327 51 Q HA 0.257 4.601 4.340 0.006 0.000 0.270 51 Q C -0.854 175.020 176.000 -0.210 0.000 1.022 51 Q CA -1.045 54.624 55.803 -0.222 0.000 0.773 51 Q CB 0.852 29.436 28.738 -0.256 0.000 1.251 51 Q HN 0.224 nan 8.270 nan 0.000 0.457 52 Y N 1.294 121.480 120.300 -0.190 0.000 2.411 52 Y HA 0.508 5.062 4.550 0.006 0.000 0.333 52 Y C -0.467 175.164 175.900 -0.448 0.000 1.186 52 Y CA -0.413 57.502 58.100 -0.309 0.000 1.381 52 Y CB 0.700 38.930 38.460 -0.383 0.000 1.273 52 Y HN 0.481 nan 8.280 nan 0.000 0.546 53 Q N 3.484 123.139 119.800 -0.241 0.000 2.285 53 Q HA 0.493 4.836 4.340 0.006 0.000 0.269 53 Q C -1.917 174.058 176.000 -0.041 0.000 1.030 53 Q CA -0.709 54.988 55.803 -0.177 0.000 0.788 53 Q CB 2.198 31.032 28.738 0.159 0.000 1.266 53 Q HN 0.658 nan 8.270 nan 0.000 0.438 54 F N 2.717 122.733 119.950 0.109 0.000 2.520 54 F HA 0.730 5.260 4.527 0.006 0.000 0.322 54 F C -0.387 175.467 175.800 0.089 0.000 1.103 54 F CA -1.328 56.602 58.000 -0.116 0.000 0.926 54 F CB 1.178 39.698 39.000 -0.799 0.000 1.154 54 F HN 0.468 nan 8.300 nan 0.000 0.453 55 F N -1.141 119.048 119.950 0.397 0.000 2.719 55 F HA 0.488 5.018 4.527 0.006 0.000 0.309 55 F C -1.384 174.554 175.800 0.231 0.000 1.138 55 F CA -1.371 56.851 58.000 0.370 0.000 0.943 55 F CB 0.972 40.121 39.000 0.250 0.000 1.304 55 F HN 0.299 nan 8.300 nan 0.000 0.445 56 D N 1.517 122.022 120.400 0.176 0.000 2.317 56 D HA 0.200 4.844 4.640 0.006 0.000 0.252 56 D C 1.278 177.619 176.300 0.068 0.000 1.174 56 D CA 0.441 54.216 54.000 -0.374 0.000 0.866 56 D CB 1.815 42.390 40.800 -0.375 0.000 1.127 56 D HN 0.772 nan 8.370 nan 0.000 0.467 57 T N 1.241 115.816 114.554 0.036 0.000 2.962 57 T HA -0.132 4.221 4.350 0.006 0.000 0.270 57 T C 1.415 176.183 174.700 0.112 0.000 1.088 57 T CA 0.485 62.690 62.100 0.174 0.000 1.127 57 T CB -0.051 68.940 68.868 0.205 0.000 0.883 57 T HN 0.265 nan 8.240 nan 0.000 0.493 58 N N 2.186 120.918 118.700 0.055 0.000 2.104 58 N HA -0.103 4.641 4.740 0.006 0.000 0.190 58 N C 2.182 177.725 175.510 0.054 0.000 1.024 58 N CA 2.123 55.204 53.050 0.052 0.000 0.853 58 N CB -0.816 37.696 38.487 0.042 0.000 1.008 58 N HN 0.811 nan 8.380 nan 0.000 0.424 59 T N -1.822 112.770 114.554 0.064 0.000 3.113 59 T HA 0.140 4.494 4.350 0.006 0.000 0.256 59 T C 1.190 175.924 174.700 0.057 0.000 1.131 59 T CA -0.068 62.070 62.100 0.063 0.000 1.074 59 T CB -0.302 68.613 68.868 0.077 0.000 0.944 59 T HN -0.202 nan 8.240 nan 0.000 0.516 63 K N 2.989 123.348 120.400 -0.067 0.000 2.338 63 K HA 0.202 4.526 4.320 0.006 0.000 0.290 63 K C 0.205 176.797 176.600 -0.013 0.000 1.069 63 K CA -0.492 55.771 56.287 -0.041 0.000 0.941 63 K CB 0.809 33.279 32.500 -0.049 0.000 1.023 63 K HN 0.406 nan 8.250 nan 0.000 0.477 64 Q N -0.113 119.688 119.800 0.002 0.000 2.407 64 Q HA 0.335 4.678 4.340 0.006 0.000 0.214 64 Q C 1.500 177.528 176.000 0.046 0.000 1.043 64 Q CA 0.756 56.571 55.803 0.020 0.000 0.983 64 Q CB 0.688 29.430 28.738 0.008 0.000 1.211 64 Q HN 1.019 nan 8.270 nan 0.000 0.564 65 G N 0.277 109.107 108.800 0.051 0.000 2.179 65 G HA2 -0.265 3.699 3.960 0.006 0.000 0.257 65 G HA3 -0.265 3.699 3.960 0.006 0.000 0.257 65 G C -0.395 174.544 174.900 0.065 0.000 1.010 65 G CA 0.549 45.672 45.100 0.039 0.000 0.736 65 G HN 0.576 nan 8.290 nan 0.000 0.513 66 W N 0.681 121.926 121.300 -0.091 0.000 2.190 66 W HA 0.698 5.361 4.660 0.005 0.000 0.330 66 W C 0.521 176.978 176.519 -0.105 0.000 1.299 66 W CA -0.563 56.713 57.345 -0.116 0.000 1.215 66 W CB 0.506 29.866 29.460 -0.166 0.000 1.147 66 W HN 0.283 nan 8.180 nan 0.000 0.563 67 R N 4.621 124.515 120.500 -1.009 0.000 2.566 67 R HA 0.370 4.714 4.340 0.006 0.000 0.271 67 R C -1.638 174.030 176.300 -1.053 0.000 1.071 67 R CA -0.819 54.724 56.100 -0.930 0.000 0.915 67 R CB 1.647 31.704 30.300 -0.405 0.000 1.228 67 R HN 0.352 nan 8.270 nan 0.000 0.449 68 V N 4.387 123.781 119.914 -0.867 0.000 2.572 68 V HA 0.140 4.264 4.120 0.006 0.000 0.291 68 V C 0.889 176.911 176.094 -0.119 0.000 1.039 68 V CA 0.025 62.095 62.300 -0.383 0.000 1.055 68 V CB 0.833 32.649 31.823 -0.011 0.000 0.969 68 V HN 0.670 nan 8.190 nan 0.000 0.482 69 R N 3.422 123.912 120.500 -0.017 0.000 2.538 69 R HA 0.421 4.764 4.340 0.006 0.000 0.282 69 R C 0.631 177.003 176.300 0.120 0.000 1.009 69 R CA 1.201 57.321 56.100 0.034 0.000 1.063 69 R CB -0.165 30.168 30.300 0.055 0.000 0.945 69 R HN 1.207 nan 8.270 nan 0.000 0.414 73 D N 0.648 120.991 120.400 -0.096 0.000 2.263 73 D HA -0.168 4.476 4.640 0.006 0.000 0.208 73 D C 0.932 177.168 176.300 -0.107 0.000 0.971 73 D CA 1.221 55.163 54.000 -0.096 0.000 0.867 73 D CB -0.416 40.341 40.800 -0.071 0.000 0.929 73 D HN 0.420 nan 8.370 nan 0.000 0.492 74 N N 0.927 119.559 118.700 -0.113 0.000 2.453 74 N HA -0.122 4.622 4.740 0.006 0.000 0.183 74 N C 0.603 176.022 175.510 -0.152 0.000 1.041 74 N CA 0.220 53.200 53.050 -0.117 0.000 0.900 74 N CB -0.454 37.967 38.487 -0.111 0.000 0.961 74 N HN 0.172 nan 8.380 nan 0.000 0.443 75 I N 1.597 122.049 120.570 -0.196 0.000 2.752 75 I HA 0.049 4.223 4.170 0.006 0.000 0.287 75 I C 0.933 176.927 176.117 -0.206 0.000 1.188 75 I CA -1.056 60.079 61.300 -0.275 0.000 1.427 75 I CB -0.503 37.279 38.000 -0.362 0.000 1.365 75 I HN 0.154 nan 8.210 nan 0.000 0.585 76 A N 8.934 131.623 122.820 -0.219 0.000 2.477 76 A HA 0.427 4.751 4.320 0.006 0.000 0.246 76 A C -2.039 175.583 177.584 0.063 0.000 1.078 76 A CA -0.737 51.263 52.037 -0.061 0.000 0.770 76 A CB -0.584 18.407 19.000 -0.015 0.000 1.011 76 A HN 0.577 nan 8.150 nan 0.000 0.494 77 P HA 0.495 nan 4.420 nan 0.000 0.282 77 P C 0.166 177.522 177.300 0.094 0.000 1.259 77 P CA -0.041 63.088 63.100 0.049 0.000 0.826 77 P CB 1.632 33.335 31.700 0.005 0.000 1.064 78 G N 0.054 108.921 108.800 0.112 0.000 2.887 78 G HA2 0.608 4.572 3.960 0.006 0.000 0.277 78 G HA3 0.608 4.572 3.960 0.006 0.000 0.277 78 G C -0.744 174.243 174.900 0.145 0.000 1.346 78 G CA -0.614 44.547 45.100 0.103 0.000 1.058 78 G HN 0.667 nan 8.290 nan 0.000 0.535 79 S N -1.547 114.175 115.700 0.037 0.000 2.648 79 S HA 0.826 5.299 4.470 0.006 0.000 0.305 79 S C -0.564 173.909 174.600 -0.212 0.000 1.094 79 S CA -0.824 57.359 58.200 -0.028 0.000 0.983 79 S CB 2.465 65.633 63.200 -0.052 0.000 1.101 79 S HN 0.814 nan 8.310 nan 0.000 0.514 80 R N 0.183 120.518 120.500 -0.274 0.000 2.584 80 R HA 0.451 4.794 4.340 0.006 0.000 0.276 80 R C -1.596 174.522 176.300 -0.304 0.000 1.046 80 R CA -0.520 55.287 56.100 -0.489 0.000 0.906 80 R CB 1.575 31.309 30.300 -0.942 0.000 1.215 80 R HN 0.820 nan 8.270 nan 0.000 0.449 81 R N 3.704 124.045 120.500 -0.265 0.000 2.272 81 R HA 0.279 4.622 4.340 0.006 0.000 0.323 81 R C -0.914 175.284 176.300 -0.169 0.000 1.002 81 R CA -0.826 55.180 56.100 -0.156 0.000 0.900 81 R CB 1.227 31.482 30.300 -0.074 0.000 1.151 81 R HN 0.312 nan 8.270 nan 0.000 0.507 82 L N 4.969 126.086 121.223 -0.177 0.000 2.342 82 L HA 0.085 4.429 4.340 0.006 0.000 0.285 82 L C 0.350 177.245 176.870 0.041 0.000 1.095 82 L CA 0.155 54.899 54.840 -0.160 0.000 0.843 82 L CB 0.523 42.353 42.059 -0.381 0.000 1.201 82 L HN 0.621 nan 8.230 nan 0.000 0.445 83 L N 2.940 124.189 121.223 0.043 0.000 2.034 83 L HA 0.156 4.499 4.340 0.006 0.000 0.203 83 L C 1.126 178.158 176.870 0.270 0.000 1.074 83 L CA 1.419 56.310 54.840 0.086 0.000 0.748 83 L CB -0.977 40.803 42.059 -0.464 0.000 0.905 83 L HN 0.816 nan 8.230 nan 0.000 0.439 84 T N -3.485 111.218 114.554 0.249 0.000 2.900 84 T HA 0.550 4.903 4.350 0.006 0.000 0.303 84 T C -1.272 173.651 174.700 0.373 0.000 1.142 84 T CA -0.740 61.479 62.100 0.200 0.000 1.007 84 T CB 2.063 70.919 68.868 -0.019 0.000 1.156 84 T HN 0.310 nan 8.240 nan 0.000 0.490 85 W N 0.498 121.776 121.300 -0.036 0.000 3.059 85 W HA 0.721 5.385 4.660 0.006 0.000 0.329 85 W C -1.862 174.695 176.519 0.064 0.000 1.246 85 W CA -1.046 56.310 57.345 0.018 0.000 1.190 85 W CB 0.758 30.228 29.460 0.015 0.000 1.423 85 W HN 1.035 nan 8.180 nan 0.000 0.571 86 H N 1.036 120.188 119.070 0.137 0.000 2.747 86 H HA 0.239 4.798 4.556 0.006 0.000 0.371 86 H C -0.192 175.235 175.328 0.166 0.000 1.161 86 H CA -0.467 55.596 56.048 0.026 0.000 1.167 86 H CB 2.443 32.203 29.762 -0.004 0.000 1.732 86 H HN 0.633 nan 8.280 nan 0.000 0.544 87 D N 2.691 122.817 120.400 -0.457 0.000 2.263 87 D HA -0.091 4.553 4.640 0.006 0.000 0.208 87 D C 2.090 178.283 176.300 -0.179 0.000 0.971 87 D CA 1.503 55.372 54.000 -0.219 0.000 0.867 87 D CB -0.115 40.560 40.800 -0.208 0.000 0.929 87 D HN 0.721 nan 8.370 nan 0.000 0.492 88 S N -0.756 114.780 115.700 -0.273 0.000 2.442 88 S HA 0.199 4.672 4.470 0.006 0.000 0.236 88 S C 1.835 176.482 174.600 0.078 0.000 1.007 88 S CA 1.761 59.964 58.200 0.005 0.000 0.965 88 S CB -0.001 63.313 63.200 0.190 0.000 0.773 88 S HN 0.333 nan 8.310 nan 0.000 0.504 89 G N -0.891 107.977 108.800 0.113 0.000 3.134 89 G HA2 0.317 4.281 3.960 0.006 0.000 0.195 89 G HA3 0.317 4.281 3.960 0.006 0.000 0.195 89 G C 0.411 175.412 174.900 0.168 0.000 1.054 89 G CA 0.017 45.195 45.100 0.130 0.000 0.828 89 G HN 1.416 nan 8.290 nan 0.000 0.462 90 A N 0.588 123.521 122.820 0.189 0.000 2.561 90 A HA 0.609 4.933 4.320 0.006 0.000 0.234 90 A C 0.833 178.550 177.584 0.222 0.000 1.055 90 A CA 1.725 53.872 52.037 0.184 0.000 0.756 90 A CB -0.038 19.065 19.000 0.171 0.000 0.986 90 A HN 2.184 nan 8.150 nan 0.000 0.505 91 S N 0.421 116.236 115.700 0.192 0.000 2.611 91 S HA 0.770 5.244 4.470 0.006 0.000 0.268 91 S C -0.722 173.972 174.600 0.157 0.000 1.156 91 S CA -0.549 57.779 58.200 0.213 0.000 0.817 91 S CB 1.490 64.817 63.200 0.212 0.000 1.122 91 S HN 0.952 nan 8.310 nan 0.000 0.466 92 T N 1.831 116.468 114.554 0.139 0.000 2.886 92 T HA 0.892 5.246 4.350 0.006 0.000 0.292 92 T C -0.962 173.731 174.700 -0.012 0.000 1.012 92 T CA -0.488 61.655 62.100 0.072 0.000 0.982 92 T CB 1.511 70.440 68.868 0.102 0.000 1.018 92 T HN 1.285 nan 8.240 nan 0.000 0.451 93 S N 2.064 117.732 115.700 -0.053 0.000 2.565 93 S HA 0.642 5.116 4.470 0.006 0.000 0.269 93 S C -1.257 173.242 174.600 -0.168 0.000 1.153 93 S CA -1.221 56.896 58.200 -0.139 0.000 0.835 93 S CB 1.870 64.947 63.200 -0.205 0.000 1.122 93 S HN 0.691 nan 8.310 nan 0.000 0.462 94 R N 1.585 121.967 120.500 -0.197 0.000 2.239 94 R HA 0.608 4.952 4.340 0.006 0.000 0.332 94 R C -0.412 175.740 176.300 -0.247 0.000 0.988 94 R CA -0.552 55.435 56.100 -0.189 0.000 0.859 94 R CB 0.543 30.783 30.300 -0.100 0.000 1.148 94 R HN 0.764 nan 8.270 nan 0.000 0.482 95 V N 1.569 121.316 119.914 -0.279 0.000 2.834 95 V HA 0.706 4.829 4.120 0.006 0.000 0.313 95 V C -0.529 175.435 176.094 -0.217 0.000 1.060 95 V CA -0.664 61.408 62.300 -0.381 0.000 0.989 95 V CB 2.060 33.499 31.823 -0.641 0.000 1.041 95 V HN 0.346 nan 8.190 nan 0.000 0.459 96 V N 4.565 124.365 119.914 -0.190 0.000 2.447 96 V HA 0.437 4.561 4.120 0.006 0.000 0.292 96 V C -0.246 175.770 176.094 -0.130 0.000 1.021 96 V CA -0.349 61.879 62.300 -0.120 0.000 0.850 96 V CB 1.273 33.050 31.823 -0.077 0.000 1.005 96 V HN 0.828 nan 8.190 nan 0.000 0.426 97 L N 7.653 128.775 121.223 -0.168 0.000 2.292 97 L HA 0.515 4.859 4.340 0.006 0.000 0.284 97 L C -2.037 174.771 176.870 -0.102 0.000 1.065 97 L CA -1.645 53.030 54.840 -0.275 0.000 0.806 97 L CB 1.892 43.639 42.059 -0.519 0.000 1.175 97 L HN 0.379 nan 8.230 nan 0.000 0.431 98 P HA 0.202 nan 4.420 nan 0.000 0.274 98 P C -2.317 175.025 177.300 0.070 0.000 1.246 98 P CA -1.606 61.516 63.100 0.035 0.000 0.795 98 P CB 0.339 32.072 31.700 0.055 0.000 1.006 99 P HA -0.199 nan 4.420 nan 0.000 0.217 99 P C 0.953 178.288 177.300 0.058 0.000 1.158 99 P CA 2.011 65.140 63.100 0.048 0.000 0.887 99 P CB -0.273 31.444 31.700 0.030 0.000 0.792 100 K N -1.824 118.606 120.400 0.049 0.000 2.520 100 K HA 0.157 4.481 4.320 0.006 0.000 0.205 100 K C 0.359 176.968 176.600 0.014 0.000 1.035 100 K CA -0.602 55.697 56.287 0.020 0.000 1.188 100 K CB -1.690 30.803 32.500 -0.010 0.000 0.894 100 K HN 0.180 nan 8.250 nan 0.000 0.497 101 F N 2.713 122.611 119.950 -0.087 0.000 2.578 101 F HA 0.136 4.666 4.527 0.005 0.000 0.376 101 F C 0.424 176.110 175.800 -0.189 0.000 1.085 101 F CA 0.214 58.125 58.000 -0.147 0.000 1.260 101 F CB 0.338 39.249 39.000 -0.147 0.000 1.095 101 F HN 0.197 nan 8.300 nan 0.000 0.573 102 E N 4.906 124.543 120.200 -0.937 0.000 2.343 102 E HA 0.603 4.957 4.350 0.006 0.000 0.288 102 E C -1.929 174.080 176.600 -0.986 0.000 0.907 102 E CA -0.764 55.205 56.400 -0.718 0.000 0.792 102 E CB 1.256 30.744 29.700 -0.355 0.000 1.275 102 E HN 0.821 nan 8.360 nan 0.000 0.402 103 A N 4.608 126.826 122.820 -1.004 0.000 2.384 103 A HA 0.860 5.184 4.320 0.006 0.000 0.312 103 A C -2.667 174.687 177.584 -0.384 0.000 1.113 103 A CA -1.494 50.030 52.037 -0.856 0.000 0.779 103 A CB 1.399 19.673 19.000 -1.211 0.000 1.307 103 A HN 0.468 nan 8.150 nan 0.000 0.436 104 P HA 0.299 nan 4.420 nan 0.000 0.279 104 P C 0.025 177.490 177.300 0.275 0.000 1.276 104 P CA -0.192 62.927 63.100 0.032 0.000 0.801 104 P CB 0.950 32.666 31.700 0.026 0.000 1.127 105 S N -1.112 114.784 115.700 0.328 0.000 2.614 105 S HA 0.689 5.162 4.470 0.006 0.000 0.265 105 S C 0.569 175.386 174.600 0.363 0.000 1.303 105 S CA 0.363 58.758 58.200 0.324 0.000 1.000 105 S CB 0.049 63.370 63.200 0.202 0.000 0.935 105 S HN 0.977 nan 8.310 nan 0.000 0.551 106 G N 0.235 109.112 108.800 0.128 0.000 2.351 106 G HA2 0.346 4.310 3.960 0.006 0.000 0.279 106 G HA3 0.346 4.310 3.960 0.006 0.000 0.279 106 G C -1.089 173.613 174.900 -0.330 0.000 1.297 106 G CA -0.445 44.562 45.100 -0.155 0.000 0.886 106 G HN 1.451 nan 8.290 nan 0.000 0.493 107 I N -2.936 117.308 120.570 -0.544 0.000 3.170 107 I HA 0.950 5.123 4.170 0.006 0.000 0.312 107 I C -1.229 174.455 176.117 -0.722 0.000 1.085 107 I CA -1.488 59.522 61.300 -0.484 0.000 0.999 107 I CB 2.246 40.089 38.000 -0.261 0.000 1.233 107 I HN 0.337 nan 8.210 nan 0.000 0.467 108 F N -0.334 119.580 119.950 -0.061 0.000 2.551 108 F HA 0.384 4.914 4.527 0.005 0.000 0.316 108 F C 1.302 177.057 175.800 -0.076 0.000 1.089 108 F CA -0.674 57.315 58.000 -0.019 0.000 0.915 108 F CB 2.208 41.213 39.000 0.008 0.000 1.186 108 F HN 0.620 nan 8.300 nan 0.000 0.456 109 T N -0.971 113.656 114.554 0.122 0.000 3.160 109 T HA 0.536 4.890 4.350 0.006 0.000 0.257 109 T C 0.302 174.987 174.700 -0.025 0.000 1.147 109 T CA 0.525 62.628 62.100 0.005 0.000 1.064 109 T CB -0.367 68.510 68.868 0.015 0.000 0.949 109 T HN 0.666 nan 8.240 nan 0.000 0.526 110 A N 0.552 123.379 122.820 0.012 0.000 2.587 110 A HA 0.594 4.917 4.320 0.006 0.000 0.293 110 A C -1.438 176.095 177.584 -0.085 0.000 1.087 110 A CA -1.029 50.987 52.037 -0.035 0.000 0.692 110 A CB 1.009 20.013 19.000 0.006 0.000 1.291 110 A HN 0.198 nan 8.150 nan 0.000 0.407 111 D N 0.663 121.002 120.400 -0.102 0.000 2.458 111 D HA 0.386 5.030 4.640 0.006 0.000 0.243 111 D C -0.628 175.468 176.300 -0.340 0.000 1.146 111 D CA 0.668 54.532 54.000 -0.226 0.000 0.877 111 D CB 1.099 41.864 40.800 -0.057 0.000 1.176 111 D HN 0.362 nan 8.370 nan 0.000 0.461 112 L N 2.102 122.979 121.223 -0.576 0.000 2.381 112 L HA 0.347 4.690 4.340 0.006 0.000 0.274 112 L C -0.699 175.759 176.870 -0.686 0.000 0.988 112 L CA -0.448 54.003 54.840 -0.649 0.000 0.824 112 L CB 1.550 43.127 42.059 -0.803 0.000 1.263 112 L HN 0.257 nan 8.230 nan 0.000 0.410 113 E N 6.017 125.925 120.200 -0.486 0.000 2.195 113 E HA 0.611 4.965 4.350 0.006 0.000 0.271 113 E C -1.123 175.271 176.600 -0.343 0.000 0.923 113 E CA -0.684 55.554 56.400 -0.269 0.000 0.790 113 E CB 2.731 32.524 29.700 0.155 0.000 1.155 113 E HN 0.517 nan 8.360 nan 0.000 0.402 114 I N 2.375 122.764 120.570 -0.303 0.000 2.533 114 I HA 0.407 4.580 4.170 0.006 0.000 0.290 114 I C -1.333 174.790 176.117 0.010 0.000 1.056 114 I CA -0.883 60.284 61.300 -0.221 0.000 1.057 114 I CB 1.566 39.378 38.000 -0.313 0.000 1.240 114 I HN 0.472 nan 8.210 nan 0.000 0.423 115 F N 6.675 126.541 119.950 -0.140 0.000 2.579 115 F HA 0.505 5.037 4.527 0.008 0.000 0.325 115 F C -0.896 174.798 175.800 -0.177 0.000 1.162 115 F CA -0.643 57.282 58.000 -0.126 0.000 0.946 115 F CB 1.363 40.128 39.000 -0.393 0.000 1.211 115 F HN 0.035 nan 8.300 nan 0.000 0.447 116 V N 8.229 127.775 119.914 -0.612 0.000 2.470 116 V HA 0.107 4.230 4.120 0.006 0.000 0.276 116 V C 1.084 176.938 176.094 -0.399 0.000 1.040 116 V CA 0.345 62.419 62.300 -0.377 0.000 1.008 116 V CB 0.739 32.424 31.823 -0.229 0.000 0.990 116 V HN 0.856 nan 8.190 nan 0.000 0.477 117 I N 2.927 123.396 120.570 -0.167 0.000 2.429 117 I HA 0.158 4.332 4.170 0.006 0.000 0.247 117 I C 1.134 177.290 176.117 0.066 0.000 1.099 117 I CA 0.853 62.132 61.300 -0.035 0.000 1.422 117 I CB 0.175 38.146 38.000 -0.048 0.000 1.112 117 I HN 0.509 nan 8.210 nan 0.000 0.430 118 K N 0.201 120.616 120.400 0.026 0.000 2.477 118 K HA 0.494 4.817 4.320 0.006 0.000 0.255 118 K C -0.214 176.399 176.600 0.020 0.000 0.952 118 K CA 0.130 56.443 56.287 0.043 0.000 0.826 118 K CB 2.109 34.638 32.500 0.048 0.000 1.331 118 K HN 0.213 nan 8.250 nan 0.000 0.437 119 G N 0.867 109.682 108.800 0.025 0.000 2.598 119 G HA2 0.058 4.021 3.960 0.006 0.000 0.244 119 G HA3 0.058 4.021 3.960 0.006 0.000 0.244 119 G C -1.011 173.903 174.900 0.024 0.000 1.302 119 G CA -0.253 44.861 45.100 0.024 0.000 0.903 119 G HN 1.063 nan 8.290 nan 0.000 0.575 120 A N -2.194 120.648 122.820 0.037 0.000 2.574 120 A HA 0.906 5.230 4.320 0.006 0.000 0.297 120 A C -0.462 177.172 177.584 0.083 0.000 1.062 120 A CA 0.524 52.591 52.037 0.050 0.000 0.686 120 A CB 1.785 20.815 19.000 0.050 0.000 1.285 120 A HN 2.412 nan 8.150 nan 0.000 0.403 121 I N 0.412 121.048 120.570 0.110 0.000 3.108 121 I HA 0.819 4.992 4.170 0.006 0.000 0.312 121 I C -0.918 175.317 176.117 0.197 0.000 1.095 121 I CA -0.492 60.918 61.300 0.182 0.000 1.000 121 I CB 1.897 40.035 38.000 0.230 0.000 1.229 121 I HN 0.992 nan 8.210 nan 0.000 0.454 122 Q N 3.143 123.101 119.800 0.263 0.000 2.275 122 Q HA 0.528 4.871 4.340 0.006 0.000 0.266 122 Q C -2.305 173.903 176.000 0.346 0.000 1.002 122 Q CA -0.612 55.342 55.803 0.251 0.000 0.761 122 Q CB 1.769 30.619 28.738 0.186 0.000 1.255 122 Q HN 0.713 nan 8.270 nan 0.000 0.446 123 L N 4.565 125.985 121.223 0.328 0.000 2.272 123 L HA 0.552 4.895 4.340 0.006 0.000 0.284 123 L C 0.902 177.979 176.870 0.345 0.000 1.045 123 L CA 1.027 56.076 54.840 0.349 0.000 0.842 123 L CB 0.891 43.094 42.059 0.240 0.000 1.224 123 L HN 0.941 nan 8.230 nan 0.000 0.430 124 G N 3.059 112.024 108.800 0.275 0.000 2.561 124 G HA2 -0.356 3.608 3.960 0.006 0.000 0.289 124 G HA3 -0.356 3.608 3.960 0.006 0.000 0.289 124 G C 0.839 175.716 174.900 -0.039 0.000 1.169 124 G CA 0.507 45.676 45.100 0.116 0.000 0.980 124 G HN 0.712 nan 8.290 nan 0.000 0.550 125 E N -0.583 119.401 120.200 -0.360 0.000 2.435 125 E HA 0.087 4.441 4.350 0.006 0.000 0.195 125 E C 0.307 176.671 176.600 -0.393 0.000 1.029 125 E CA 0.281 56.392 56.400 -0.483 0.000 0.865 125 E CB 0.147 29.381 29.700 -0.777 0.000 0.833 125 E HN 0.492 nan 8.360 nan 0.000 0.510 126 W N 2.646 123.993 121.300 0.079 0.000 2.390 126 W HA 0.356 5.019 4.660 0.006 0.000 0.312 126 W C 0.125 176.681 176.519 0.062 0.000 1.123 126 W CA -0.969 56.410 57.345 0.057 0.000 1.202 126 W CB 0.750 30.230 29.460 0.035 0.000 1.251 126 W HN 0.020 nan 8.180 nan 0.000 0.511 127 Q N 2.171 122.126 119.800 0.259 0.000 2.299 127 Q HA 0.443 4.787 4.340 0.006 0.000 0.246 127 Q C -0.419 175.670 176.000 0.148 0.000 0.935 127 Q CA -0.229 55.678 55.803 0.173 0.000 0.887 127 Q CB 1.360 30.169 28.738 0.120 0.000 1.223 127 Q HN 0.364 nan 8.270 nan 0.000 0.439 128 L N 3.678 124.967 121.223 0.111 0.000 2.454 128 L HA 0.257 4.600 4.340 0.006 0.000 0.258 128 L C -0.159 176.730 176.870 0.032 0.000 1.025 128 L CA -0.808 54.066 54.840 0.057 0.000 0.901 128 L CB 0.380 42.464 42.059 0.042 0.000 1.210 128 L HN 0.681 nan 8.230 nan 0.000 0.457 129 N N 2.243 120.956 118.700 0.022 0.000 2.385 129 N HA 0.086 4.830 4.740 0.006 0.000 0.291 129 N C 0.015 175.512 175.510 -0.022 0.000 1.298 129 N CA -0.683 52.373 53.050 0.011 0.000 0.955 129 N CB 0.428 38.926 38.487 0.019 0.000 1.096 129 N HN 0.278 nan 8.380 nan 0.000 0.543 130 K N -0.174 120.219 120.400 -0.012 0.000 2.473 130 K HA -0.161 4.162 4.320 0.006 0.000 0.277 130 K C -0.439 176.181 176.600 0.033 0.000 1.052 130 K CA 0.646 56.936 56.287 0.005 0.000 1.114 130 K CB -0.720 31.762 32.500 -0.030 0.000 0.869 130 K HN 0.702 nan 8.250 nan 0.000 0.481 131 H N 0.417 119.286 119.070 -0.334 0.000 2.992 131 H HA -0.148 4.412 4.556 0.007 0.000 0.266 131 H C -0.577 174.494 175.328 -0.430 0.000 1.200 131 H CA 0.374 56.103 56.048 -0.532 0.000 1.135 131 H CB -1.280 28.457 29.762 -0.041 0.000 1.282 131 H HN 0.489 nan 8.280 nan 0.000 0.351 132 S N -0.037 115.512 115.700 -0.252 0.000 2.610 132 S HA 0.424 4.898 4.470 0.006 0.000 0.273 132 S C -0.308 174.249 174.600 -0.071 0.000 1.274 132 S CA -0.573 57.578 58.200 -0.083 0.000 1.023 132 S CB 1.599 64.776 63.200 -0.038 0.000 0.962 132 S HN 0.361 nan 8.310 nan 0.000 0.523 133 Y N 0.922 121.209 120.300 -0.021 0.000 2.512 133 Y HA 0.639 5.192 4.550 0.005 0.000 0.348 133 Y C -0.455 175.463 175.900 0.030 0.000 0.990 133 Y CA -0.592 57.563 58.100 0.092 0.000 1.033 133 Y CB 1.825 40.457 38.460 0.287 0.000 1.259 133 Y HN 0.605 nan 8.280 nan 0.000 0.461 134 S N 5.436 120.616 115.700 -0.866 0.000 2.536 134 S HA 0.590 5.064 4.470 0.006 0.000 0.271 134 S C -2.240 171.840 174.600 -0.867 0.000 1.134 134 S CA -0.516 57.249 58.200 -0.724 0.000 0.897 134 S CB 0.664 63.645 63.200 -0.364 0.000 1.094 134 S HN 0.594 nan 8.310 nan 0.000 0.473 135 F N 5.424 125.020 119.950 -0.590 0.000 2.460 135 F HA 0.672 5.203 4.527 0.005 0.000 0.341 135 F C -1.069 174.720 175.800 -0.018 0.000 1.130 135 F CA -0.744 57.101 58.000 -0.259 0.000 0.962 135 F CB 0.859 39.842 39.000 -0.028 0.000 1.171 135 F HN 0.512 nan 8.300 nan 0.000 0.436 136 I N 8.762 129.023 120.570 -0.515 0.000 2.371 136 I HA 0.315 4.488 4.170 0.006 0.000 0.282 136 I C -2.319 173.537 176.117 -0.434 0.000 1.031 136 I CA -2.134 59.048 61.300 -0.195 0.000 1.180 136 I CB 0.950 38.854 38.000 -0.161 0.000 1.336 136 I HN 0.382 nan 8.210 nan 0.000 0.467 137 P HA 0.063 nan 4.420 nan 0.000 0.269 137 P C -0.163 177.108 177.300 -0.048 0.000 1.215 137 P CA -0.310 62.790 63.100 0.000 0.000 0.780 137 P CB 0.621 32.501 31.700 0.301 0.000 0.898 138 A N 2.109 124.903 122.820 -0.043 0.000 2.546 138 A HA 0.408 4.732 4.320 0.006 0.000 0.243 138 A C 1.528 179.050 177.584 -0.102 0.000 1.063 138 A CA 0.890 52.862 52.037 -0.108 0.000 0.757 138 A CB -1.533 17.327 19.000 -0.233 0.000 0.991 138 A HN 0.874 nan 8.150 nan 0.000 0.503 139 G N 1.152 109.894 108.800 -0.097 0.000 2.213 139 G HA2 -0.182 3.782 3.960 0.006 0.000 0.236 139 G HA3 -0.182 3.782 3.960 0.006 0.000 0.236 139 G C 0.248 175.116 174.900 -0.053 0.000 0.991 139 G CA 0.054 45.116 45.100 -0.064 0.000 0.629 139 G HN 1.427 nan 8.290 nan 0.000 0.517 140 V N 2.229 122.079 119.914 -0.108 0.000 2.488 140 V HA 0.429 4.552 4.120 0.006 0.000 0.277 140 V C 1.164 177.112 176.094 -0.243 0.000 1.046 140 V CA -0.321 61.838 62.300 -0.235 0.000 0.986 140 V CB 1.375 32.927 31.823 -0.451 0.000 0.989 140 V HN 0.503 nan 8.190 nan 0.000 0.475 141 R N 4.910 125.274 120.500 -0.227 0.000 2.438 141 R HA 0.400 4.743 4.340 0.006 0.000 0.287 141 R C -0.941 175.285 176.300 -0.122 0.000 1.077 141 R CA -0.444 55.556 56.100 -0.168 0.000 1.034 141 R CB 0.495 30.714 30.300 -0.135 0.000 0.993 141 R HN 0.538 nan 8.270 nan 0.000 0.459 142 I N 3.022 123.577 120.570 -0.026 0.000 2.530 142 I HA 0.331 4.504 4.170 0.006 0.000 0.297 142 I C 1.049 177.252 176.117 0.143 0.000 1.011 142 I CA -0.518 60.843 61.300 0.102 0.000 1.107 142 I CB 1.346 39.420 38.000 0.123 0.000 1.285 142 I HN 0.830 nan 8.210 nan 0.000 0.436 143 G N 3.332 112.243 108.800 0.186 0.000 2.553 143 G HA2 0.290 4.254 3.960 0.006 0.000 0.278 143 G HA3 0.290 4.254 3.960 0.006 0.000 0.278 143 G C -0.215 174.857 174.900 0.287 0.000 1.349 143 G CA -0.331 44.874 45.100 0.175 0.000 1.037 143 G HN 0.578 nan 8.290 nan 0.000 0.508 144 S N 0.777 116.617 115.700 0.234 0.000 2.552 144 S HA 0.248 4.721 4.470 0.006 0.000 0.289 144 S C -0.329 174.489 174.600 0.363 0.000 1.304 144 S CA 0.139 58.489 58.200 0.250 0.000 1.063 144 S CB 0.089 63.353 63.200 0.107 0.000 0.848 144 S HN 0.531 nan 8.310 nan 0.000 0.499 145 W N 2.240 123.608 121.300 0.114 0.000 2.936 145 W HA 0.770 5.433 4.660 0.005 0.000 0.338 145 W C -0.932 175.685 176.519 0.164 0.000 1.121 145 W CA -1.274 56.173 57.345 0.170 0.000 1.209 145 W CB 0.751 30.368 29.460 0.262 0.000 1.420 145 W HN 0.717 nan 8.180 nan 0.000 0.516 146 K N 0.251 120.822 120.400 0.285 0.000 2.548 146 K HA 0.663 4.987 4.320 0.006 0.000 0.282 146 K C -1.862 174.894 176.600 0.259 0.000 1.006 146 K CA -0.950 55.441 56.287 0.172 0.000 0.892 146 K CB 1.861 34.396 32.500 0.057 0.000 1.499 146 K HN 0.209 nan 8.250 nan 0.000 0.433 147 V N 2.240 122.291 119.914 0.228 0.000 2.546 147 V HA 0.304 4.428 4.120 0.006 0.000 0.284 147 V C 0.005 176.167 176.094 0.114 0.000 1.050 147 V CA -0.637 61.766 62.300 0.171 0.000 0.981 147 V CB 0.827 32.736 31.823 0.143 0.000 0.990 147 V HN 0.519 nan 8.190 nan 0.000 0.474 148 L N 3.038 124.320 121.223 0.098 0.000 2.332 148 L HA 0.716 5.059 4.340 0.006 0.000 0.269 148 L C 1.349 178.252 176.870 0.054 0.000 1.016 148 L CA 0.058 54.942 54.840 0.072 0.000 0.809 148 L CB 1.310 43.414 42.059 0.075 0.000 1.280 148 L HN 0.854 nan 8.230 nan 0.000 0.447 149 G N 0.363 109.189 108.800 0.043 0.000 2.168 149 G HA2 -0.217 3.747 3.960 0.006 0.000 0.263 149 G HA3 -0.217 3.747 3.960 0.006 0.000 0.263 149 G C 0.926 175.843 174.900 0.029 0.000 0.977 149 G CA 0.509 45.629 45.100 0.033 0.000 0.659 149 G HN 1.480 nan 8.290 nan 0.000 0.533 150 G N -1.107 107.711 108.800 0.030 0.000 2.203 150 G HA2 -0.189 3.775 3.960 0.006 0.000 0.263 150 G HA3 -0.189 3.775 3.960 0.006 0.000 0.263 150 G C 0.002 174.917 174.900 0.025 0.000 1.012 150 G CA 1.420 46.535 45.100 0.025 0.000 0.749 150 G HN 1.135 nan 8.290 nan 0.000 0.512 151 E N -0.134 120.083 120.200 0.028 0.000 2.343 151 E HA 0.420 4.774 4.350 0.006 0.000 0.270 151 E C 0.272 176.888 176.600 0.027 0.000 0.895 151 E CA -0.808 55.606 56.400 0.025 0.000 0.767 151 E CB 1.342 31.056 29.700 0.023 0.000 1.248 151 E HN 0.568 nan 8.360 nan 0.000 0.440 152 E N 0.653 120.865 120.200 0.020 0.000 2.408 152 E HA 0.423 4.776 4.350 0.006 0.000 0.259 152 E C -0.903 175.703 176.600 0.010 0.000 1.110 152 E CA -0.597 55.810 56.400 0.012 0.000 0.929 152 E CB 0.772 30.473 29.700 0.002 0.000 0.971 152 E HN 0.363 nan 8.360 nan 0.000 0.438 153 A N 2.121 124.940 122.820 -0.003 0.000 2.365 153 A HA 0.372 4.696 4.320 0.006 0.000 0.318 153 A C -0.889 176.681 177.584 -0.024 0.000 1.091 153 A CA -0.825 51.212 52.037 -0.001 0.000 0.763 153 A CB 1.289 20.300 19.000 0.020 0.000 1.248 153 A HN 0.696 nan 8.150 nan 0.000 0.442 154 E N 1.347 121.533 120.200 -0.023 0.000 2.171 154 E HA 0.645 4.998 4.350 0.006 0.000 0.271 154 E C -1.232 175.331 176.600 -0.062 0.000 0.916 154 E CA -0.317 56.056 56.400 -0.045 0.000 0.774 154 E CB 2.047 31.731 29.700 -0.027 0.000 1.128 154 E HN 0.581 nan 8.360 nan 0.000 0.403 155 I N 2.454 122.979 120.570 -0.075 0.000 2.722 155 I HA 0.258 4.432 4.170 0.006 0.000 0.295 155 I C -0.635 175.423 176.117 -0.099 0.000 1.161 155 I CA -0.969 60.293 61.300 -0.063 0.000 1.032 155 I CB 1.898 39.934 38.000 0.061 0.000 1.244 155 I HN 0.314 nan 8.210 nan 0.000 0.421 156 L N 5.067 126.197 121.223 -0.156 0.000 2.342 156 L HA 0.208 4.552 4.340 0.006 0.000 0.285 156 L C -0.216 176.621 176.870 -0.055 0.000 1.095 156 L CA 0.075 54.787 54.840 -0.214 0.000 0.843 156 L CB 0.311 42.103 42.059 -0.445 0.000 1.201 156 L HN 0.552 nan 8.230 nan 0.000 0.445 160 N N 0.843 119.547 118.700 0.007 0.000 2.407 160 N HA 0.054 4.798 4.740 0.006 0.000 0.182 160 N C 0.849 176.403 175.510 0.074 0.000 1.079 160 N CA 0.617 53.707 53.050 0.066 0.000 0.882 160 N CB 0.435 38.980 38.487 0.096 0.000 1.106 160 N HN 0.510 nan 8.380 nan 0.000 0.461 161 G N 0.273 109.101 108.800 0.046 0.000 2.760 161 G HA2 -0.037 3.927 3.960 0.006 0.000 0.236 161 G HA3 -0.037 3.927 3.960 0.006 0.000 0.236 161 G C 1.022 175.960 174.900 0.063 0.000 1.243 161 G CA 0.087 45.213 45.100 0.043 0.000 0.850 161 G HN 0.177 nan 8.290 nan 0.000 0.595 162 S N -0.410 115.322 115.700 0.053 0.000 2.406 162 S HA 0.122 4.595 4.470 0.006 0.000 0.228 162 S C 1.329 175.967 174.600 0.064 0.000 1.020 162 S CA 1.149 59.388 58.200 0.066 0.000 0.965 162 S CB -0.684 62.548 63.200 0.054 0.000 0.798 162 S HN 1.031 nan 8.310 nan 0.000 0.488 163 V N 2.238 122.179 119.914 0.045 0.000 2.973 163 V HA 0.679 4.802 4.120 0.006 0.000 0.314 163 V C -2.471 173.661 176.094 0.062 0.000 1.066 163 V CA -2.636 59.691 62.300 0.045 0.000 1.021 163 V CB 0.469 32.308 31.823 0.026 0.000 1.076 163 V HN 0.097 nan 8.190 nan 0.000 0.462 164 P HA 0.266 nan 4.420 nan 0.000 0.271 164 P C -0.432 176.932 177.300 0.106 0.000 1.216 164 P CA 0.063 63.219 63.100 0.093 0.000 0.776 164 P CB 0.919 32.671 31.700 0.086 0.000 0.881 165 L N 2.085 123.393 121.223 0.140 0.000 2.453 165 L HA 0.162 4.506 4.340 0.006 0.000 0.272 165 L C 0.432 177.434 176.870 0.220 0.000 1.182 165 L CA 0.399 55.345 54.840 0.177 0.000 0.858 165 L CB 0.101 42.278 42.059 0.197 0.000 1.120 165 L HN 0.472 nan 8.230 nan 0.000 0.474 166 E N 3.370 123.719 120.200 0.248 0.000 2.321 166 E HA 0.166 4.519 4.350 0.006 0.000 0.278 166 E C -1.903 174.889 176.600 0.319 0.000 0.902 166 E CA -0.822 55.729 56.400 0.251 0.000 0.758 166 E CB 1.562 31.345 29.700 0.138 0.000 1.213 166 E HN 0.548 nan 8.360 nan 0.000 0.426 167 Y N 3.659 124.096 120.300 0.228 0.000 2.304 167 Y HA 0.428 4.982 4.550 0.006 0.000 0.327 167 Y C -0.995 174.910 175.900 0.009 0.000 1.209 167 Y CA 0.089 58.242 58.100 0.088 0.000 1.299 167 Y CB 0.792 39.334 38.460 0.136 0.000 1.249 167 Y HN 0.246 nan 8.280 nan 0.000 0.519 168 K N 5.915 125.717 120.400 -0.998 0.000 2.535 168 K HA 0.112 4.436 4.320 0.006 0.000 0.251 168 K C -1.944 174.064 176.600 -0.985 0.000 0.942 168 K CA -0.848 55.003 56.287 -0.726 0.000 0.798 168 K CB 1.473 33.785 32.500 -0.313 0.000 1.267 168 K HN 0.755 nan 8.250 nan 0.000 0.434 169 Y N 1.721 121.612 120.300 -0.682 0.000 2.442 169 Y HA 0.400 4.953 4.550 0.005 0.000 0.330 169 Y C -0.542 175.224 175.900 -0.225 0.000 1.129 169 Y CA 0.018 57.911 58.100 -0.345 0.000 1.365 169 Y CB 0.712 39.136 38.460 -0.060 0.000 1.233 169 Y HN 0.654 nan 8.280 nan 0.000 0.529 170 A N 5.031 127.327 122.820 -0.874 0.000 2.547 170 A HA 0.439 4.762 4.320 0.006 0.000 0.297 170 A C -0.324 176.836 177.584 -0.706 0.000 1.056 170 A CA -0.857 50.792 52.037 -0.647 0.000 0.688 170 A CB 1.616 20.400 19.000 -0.361 0.000 1.282 170 A HN 0.703 nan 8.150 nan 0.000 0.400 171 Q N 0.106 119.622 119.800 -0.472 0.000 2.204 171 Q HA 0.232 4.575 4.340 0.006 0.000 0.198 171 Q C 0.812 176.704 176.000 -0.181 0.000 0.946 171 Q CA 1.425 57.053 55.803 -0.292 0.000 0.859 171 Q CB 0.250 28.895 28.738 -0.156 0.000 0.946 171 Q HN 0.688 nan 8.270 nan 0.000 0.474 172 E N -0.209 119.892 120.200 -0.166 0.000 2.423 172 E HA 0.233 4.587 4.350 0.006 0.000 0.269 172 E C -1.342 175.187 176.600 -0.120 0.000 0.948 172 E CA -0.827 55.505 56.400 -0.114 0.000 0.802 172 E CB 1.240 30.888 29.700 -0.087 0.000 1.339 172 E HN 0.149 nan 8.360 nan 0.000 0.445 173 D N 1.094 121.443 120.400 -0.086 0.000 2.368 173 D HA 0.087 4.730 4.640 0.006 0.000 0.240 173 D C 0.057 176.338 176.300 -0.031 0.000 1.169 173 D CA 0.119 54.081 54.000 -0.064 0.000 0.906 173 D CB 0.193 40.965 40.800 -0.047 0.000 1.187 173 D HN 0.441 nan 8.370 nan 0.000 0.435 174 H N 1.617 120.639 119.070 -0.080 0.000 2.848 174 H HA 0.027 4.587 4.556 0.006 0.000 0.341 174 H C -1.576 173.740 175.328 -0.020 0.000 1.060 174 H CA -1.239 54.777 56.048 -0.053 0.000 1.444 174 H CB 1.216 30.951 29.762 -0.046 0.000 1.446 174 H HN 0.068 nan 8.280 nan 0.000 0.583 175 P HA -0.162 nan 4.420 nan 0.000 0.216 175 P C 0.420 177.807 177.300 0.145 0.000 1.154 175 P CA 1.458 64.561 63.100 0.005 0.000 0.865 175 P CB 0.311 31.960 31.700 -0.084 0.000 0.789 176 D N -1.301 119.305 120.400 0.344 0.000 2.319 176 D HA 0.166 4.809 4.640 0.006 0.000 0.230 176 D C 0.561 176.997 176.300 0.226 0.000 1.094 176 D CA 0.067 54.215 54.000 0.247 0.000 0.856 176 D CB -0.555 40.408 40.800 0.273 0.000 0.915 176 D HN 0.106 nan 8.370 nan 0.000 0.517 177 A N 0.910 123.868 122.820 0.231 0.000 2.488 177 A HA 0.137 4.461 4.320 0.006 0.000 0.249 177 A C 0.626 178.292 177.584 0.136 0.000 1.083 177 A CA -0.267 51.896 52.037 0.211 0.000 0.768 177 A CB 0.127 19.196 19.000 0.116 0.000 1.017 177 A HN 0.051 nan 8.150 nan 0.000 0.496 178 R N 3.113 123.705 120.500 0.154 0.000 3.247 178 R HA 0.049 4.393 4.340 0.006 0.000 0.212 178 R C 0.733 177.113 176.300 0.133 0.000 1.604 178 R CA -0.442 55.708 56.100 0.083 0.000 1.279 178 R CB 0.014 30.357 30.300 0.071 0.000 1.277 178 R HN 0.715 nan 8.270 nan 0.000 0.669 179 L N 0.956 122.239 121.223 0.101 0.000 2.275 179 L HA -0.115 4.229 4.340 0.006 0.000 0.215 179 L C 1.227 178.196 176.870 0.166 0.000 1.119 179 L CA 1.658 56.568 54.840 0.117 0.000 0.790 179 L CB -0.450 41.653 42.059 0.072 0.000 0.919 179 L HN 0.430 nan 8.230 nan 0.000 0.443 180 S N -0.049 115.721 115.700 0.116 0.000 2.368 180 S HA -0.152 4.322 4.470 0.006 0.000 0.225 180 S C 1.269 175.933 174.600 0.108 0.000 1.030 180 S CA 1.302 59.557 58.200 0.091 0.000 0.999 180 S CB -0.212 63.016 63.200 0.047 0.000 0.844 180 S HN 0.494 nan 8.310 nan 0.000 0.459 181 D N 0.515 120.997 120.400 0.136 0.000 2.378 181 D HA 0.058 4.702 4.640 0.006 0.000 0.227 181 D C 0.056 176.532 176.300 0.293 0.000 1.012 181 D CA 0.132 54.207 54.000 0.125 0.000 0.905 181 D CB -0.282 40.587 40.800 0.116 0.000 0.895 181 D HN 0.294 nan 8.370 nan 0.000 0.532 182 F N 1.802 121.838 119.950 0.144 0.000 2.502 182 F HA 0.184 4.715 4.527 0.006 0.000 0.371 182 F C 0.217 176.049 175.800 0.053 0.000 1.083 182 F CA -0.752 57.330 58.000 0.136 0.000 1.174 182 F CB 0.028 39.073 39.000 0.074 0.000 1.096 182 F HN -0.211 nan 8.300 nan 0.000 0.545 183 I N 10.291 130.724 120.570 -0.228 0.000 2.412 183 I HA 0.186 4.359 4.170 0.006 0.000 0.279 183 I C -1.533 174.138 176.117 -0.744 0.000 1.063 183 I CA -1.731 59.345 61.300 -0.373 0.000 1.193 183 I CB 1.132 39.108 38.000 -0.040 0.000 1.370 183 I HN 0.451 nan 8.210 nan 0.000 0.479 184 P HA -0.097 nan 4.420 nan 0.000 0.215 184 P C 0.283 177.185 177.300 -0.663 0.000 1.153 184 P CA 1.043 63.398 63.100 -1.242 0.000 0.853 184 P CB 0.499 31.161 31.700 -1.730 0.000 0.788 185 A N -0.670 121.795 122.820 -0.592 0.000 2.500 185 A HA 0.583 4.907 4.320 0.006 0.000 0.291 185 A C -1.670 175.797 177.584 -0.196 0.000 1.048 185 A CA -0.473 51.377 52.037 -0.311 0.000 0.791 185 A CB 0.413 19.265 19.000 -0.246 0.000 1.309 185 A HN 0.126 nan 8.150 nan 0.000 0.397 186 L N 2.715 123.909 121.223 -0.047 0.000 2.377 186 L HA 0.477 4.821 4.340 0.006 0.000 0.270 186 L C -1.097 175.819 176.870 0.077 0.000 0.991 186 L CA -0.532 54.331 54.840 0.037 0.000 0.851 186 L CB 1.321 43.469 42.059 0.149 0.000 1.218 186 L HN 0.757 nan 8.230 nan 0.000 0.420 187 D N 2.392 122.813 120.400 0.035 0.000 2.402 187 D HA 0.044 4.688 4.640 0.006 0.000 0.235 187 D C 1.354 177.677 176.300 0.039 0.000 1.226 187 D CA 0.202 54.224 54.000 0.037 0.000 0.918 187 D CB 1.320 42.132 40.800 0.020 0.000 1.043 187 D HN 0.631 nan 8.370 nan 0.000 0.506 188 S N 3.643 119.392 115.700 0.082 0.000 2.419 188 S HA -0.227 4.247 4.470 0.006 0.000 0.235 188 S C 1.577 176.161 174.600 -0.027 0.000 1.019 188 S CA 0.792 59.024 58.200 0.053 0.000 0.982 188 S CB -0.146 63.157 63.200 0.171 0.000 0.789 188 S HN 0.479 nan 8.310 nan 0.000 0.490 189 K N 1.151 121.556 120.400 0.008 0.000 2.097 189 K HA 0.062 4.386 4.320 0.006 0.000 0.206 189 K C 1.952 178.520 176.600 -0.053 0.000 1.049 189 K CA 1.442 57.714 56.287 -0.025 0.000 0.933 189 K CB -0.493 32.000 32.500 -0.012 0.000 0.717 189 K HN 0.427 nan 8.250 nan 0.000 0.442 190 L N 0.882 122.082 121.223 -0.037 0.000 2.395 190 L HA 0.009 4.353 4.340 0.006 0.000 0.218 190 L C 0.882 177.716 176.870 -0.061 0.000 1.130 190 L CA -0.263 54.556 54.840 -0.036 0.000 0.826 190 L CB -0.212 41.838 42.059 -0.015 0.000 0.941 190 L HN 0.126 nan 8.230 nan 0.000 0.451 191 L N 1.655 122.820 121.223 -0.096 0.000 2.417 191 L HA 0.309 4.653 4.340 0.006 0.000 0.268 191 L C -2.109 174.642 176.870 -0.198 0.000 1.158 191 L CA -1.455 53.312 54.840 -0.122 0.000 0.819 191 L CB 0.329 42.314 42.059 -0.124 0.000 1.112 191 L HN -0.210 nan 8.230 nan 0.000 0.458 192 P HA 0.162 nan 4.420 nan 0.000 0.285 192 P C -1.473 175.739 177.300 -0.147 0.000 1.269 192 P CA -0.666 62.359 63.100 -0.125 0.000 0.844 192 P CB 0.544 32.233 31.700 -0.017 0.000 1.094 193 W N 0.801 122.121 121.300 0.032 0.000 2.218 193 W HA 0.506 5.170 4.660 0.006 0.000 0.326 193 W C 1.033 177.564 176.519 0.019 0.000 1.276 193 W CA 0.435 57.795 57.345 0.025 0.000 1.210 193 W CB 0.869 30.339 29.460 0.018 0.000 1.143 193 W HN 0.435 nan 8.180 nan 0.000 0.563 194 G N 0.345 109.332 108.800 0.312 0.000 2.730 194 G HA2 0.586 4.550 3.960 0.006 0.000 0.289 194 G HA3 0.586 4.550 3.960 0.006 0.000 0.289 194 G C -0.955 174.031 174.900 0.142 0.000 1.341 194 G CA -1.071 44.135 45.100 0.176 0.000 0.932 194 G HN 0.481 nan 8.290 nan 0.000 0.481 195 K N -0.857 119.591 120.400 0.080 0.000 2.414 195 K HA 0.659 4.982 4.320 0.006 0.000 0.272 195 K C 0.608 177.216 176.600 0.014 0.000 0.993 195 K CA 0.337 56.647 56.287 0.039 0.000 0.964 195 K CB 0.237 32.751 32.500 0.022 0.000 0.925 195 K HN 1.729 nan 8.250 nan 0.000 0.487 196 A N 1.560 124.366 122.820 -0.023 0.000 2.332 196 A HA 0.451 4.775 4.320 0.006 0.000 0.258 196 A C 0.338 177.871 177.584 -0.084 0.000 1.087 196 A CA 0.036 52.017 52.037 -0.094 0.000 0.802 196 A CB 0.339 19.298 19.000 -0.069 0.000 1.042 196 A HN 0.838 nan 8.150 nan 0.000 0.489 197 D N -0.247 120.055 120.400 -0.162 0.000 2.146 197 D HA 0.042 4.685 4.640 0.006 0.000 0.209 197 D C 1.246 177.504 176.300 -0.070 0.000 0.973 197 D CA 1.914 55.845 54.000 -0.114 0.000 0.860 197 D CB -0.665 40.039 40.800 -0.161 0.000 1.015 197 D HN 0.736 nan 8.370 nan 0.000 0.465 198 T N -0.977 113.538 114.554 -0.065 0.000 2.900 198 T HA 0.126 4.479 4.350 0.006 0.000 0.307 198 T C 1.543 176.286 174.700 0.072 0.000 1.065 198 T CA -0.603 61.513 62.100 0.026 0.000 1.105 198 T CB 1.362 70.298 68.868 0.114 0.000 0.979 198 T HN -0.178 nan 8.240 nan 0.000 0.544 199 V N 2.258 122.210 119.914 0.063 0.000 2.548 199 V HA -0.118 4.006 4.120 0.006 0.000 0.249 199 V C 2.716 178.843 176.094 0.055 0.000 1.055 199 V CA 1.574 63.905 62.300 0.050 0.000 1.065 199 V CB -0.959 30.885 31.823 0.035 0.000 0.681 199 V HN 0.808 nan 8.190 nan 0.000 0.462 200 Q N -0.744 119.101 119.800 0.075 0.000 2.187 200 Q HA 0.039 4.382 4.340 0.006 0.000 0.199 200 Q C 1.071 177.003 176.000 -0.114 0.000 0.957 200 Q CA 1.129 56.910 55.803 -0.037 0.000 0.857 200 Q CB -0.141 28.544 28.738 -0.088 0.000 0.929 200 Q HN 0.644 nan 8.270 nan 0.000 0.453 201 F N -0.142 119.833 119.950 0.043 0.000 2.980 201 F HA 0.148 4.678 4.527 0.006 0.000 0.299 201 F C 1.000 176.812 175.800 0.021 0.000 1.211 201 F CA -0.404 57.633 58.000 0.062 0.000 1.328 201 F CB 0.146 39.108 39.000 -0.063 0.000 1.154 201 F HN -0.159 nan 8.300 nan 0.000 0.528 202 V N -0.476 119.518 119.914 0.133 0.000 2.427 202 V HA -0.192 3.932 4.120 0.006 0.000 0.248 202 V C 1.559 177.694 176.094 0.068 0.000 1.051 202 V CA 1.377 63.721 62.300 0.073 0.000 1.048 202 V CB -0.260 31.584 31.823 0.034 0.000 0.666 202 V HN 0.331 nan 8.190 nan 0.000 0.456 203 Q N 0.377 120.244 119.800 0.112 0.000 3.207 203 Q HA 0.618 4.961 4.340 0.006 0.000 0.335 203 Q C -0.095 175.941 176.000 0.059 0.000 1.374 203 Q CA 0.273 56.135 55.803 0.099 0.000 1.023 203 Q CB 0.442 29.269 28.738 0.147 0.000 1.576 203 Q HN 0.586 nan 8.270 nan 0.000 0.515 204 A N 1.115 123.928 122.820 -0.012 0.000 2.566 204 A HA 0.670 4.993 4.320 0.006 0.000 0.290 204 A C -1.291 176.224 177.584 -0.116 0.000 1.071 204 A CA -0.856 51.115 52.037 -0.109 0.000 0.658 204 A CB 1.170 20.119 19.000 -0.086 0.000 1.285 204 A HN 0.444 nan 8.150 nan 0.000 0.427 205 N N -0.311 118.263 118.700 -0.210 0.000 2.312 205 N HA 0.658 5.401 4.740 0.006 0.000 0.296 205 N C -1.042 174.476 175.510 0.014 0.000 1.193 205 N CA -0.739 52.240 53.050 -0.118 0.000 0.773 205 N CB 2.179 40.535 38.487 -0.217 0.000 1.435 205 N HN 0.618 nan 8.380 nan 0.000 0.484 206 K N 0.907 121.442 120.400 0.225 0.000 2.426 206 K HA 0.422 4.746 4.320 0.006 0.000 0.251 206 K C -1.530 175.231 176.600 0.268 0.000 0.941 206 K CA -0.637 55.748 56.287 0.163 0.000 0.808 206 K CB 1.338 33.678 32.500 -0.268 0.000 1.265 206 K HN 0.365 nan 8.250 nan 0.000 0.432 207 K N 3.088 123.554 120.400 0.110 0.000 2.575 207 K HA 0.196 4.520 4.320 0.006 0.000 0.236 207 K C -1.474 175.112 176.600 -0.022 0.000 0.976 207 K CA -0.578 55.676 56.287 -0.055 0.000 0.985 207 K CB 0.812 33.106 32.500 -0.343 0.000 1.198 207 K HN 0.416 nan 8.250 nan 0.000 0.464 208 W N 4.126 125.409 121.300 -0.028 0.000 2.308 208 W HA 0.063 4.726 4.660 0.005 0.000 0.324 208 W C 1.005 177.492 176.519 -0.054 0.000 1.387 208 W CA -0.126 57.216 57.345 -0.006 0.000 1.250 208 W CB 0.393 29.826 29.460 -0.045 0.000 1.257 208 W HN 0.545 nan 8.180 nan 0.000 0.554 209 L N 2.437 123.720 121.223 0.099 0.000 2.425 209 L HA 0.330 4.673 4.340 0.006 0.000 0.215 209 L C 0.950 177.830 176.870 0.017 0.000 1.065 209 L CA 0.344 55.139 54.840 -0.075 0.000 0.842 209 L CB 0.046 41.809 42.059 -0.495 0.000 1.033 209 L HN 0.337 nan 8.230 nan 0.000 0.474 210 R N 0.379 120.943 120.500 0.106 0.000 2.604 210 R HA 0.337 4.681 4.340 0.006 0.000 0.261 210 R C -1.662 174.784 176.300 0.243 0.000 1.080 210 R CA -0.618 55.554 56.100 0.120 0.000 0.917 210 R CB 2.061 32.400 30.300 0.064 0.000 1.252 210 R HN -0.202 nan 8.270 nan 0.000 0.456 211 K N 2.689 123.154 120.400 0.108 0.000 2.426 211 K HA 0.262 4.585 4.320 0.006 0.000 0.254 211 K C -1.055 175.541 176.600 -0.006 0.000 0.936 211 K CA -0.769 55.571 56.287 0.088 0.000 0.801 211 K CB 1.330 33.723 32.500 -0.179 0.000 1.139 211 K HN 0.506 nan 8.250 nan 0.000 0.424 212 D N 3.042 123.463 120.400 0.036 0.000 2.363 212 D HA -0.028 4.616 4.640 0.006 0.000 0.240 212 D C 1.204 177.499 176.300 -0.009 0.000 1.236 212 D CA 0.011 54.015 54.000 0.007 0.000 0.927 212 D CB 0.843 41.678 40.800 0.059 0.000 1.150 212 D HN 0.566 nan 8.370 nan 0.000 0.458 213 I N 0.727 121.294 120.570 -0.006 0.000 2.546 213 I HA -0.214 3.960 4.170 0.006 0.000 0.255 213 I C 1.167 177.291 176.117 0.011 0.000 1.163 213 I CA 0.793 62.087 61.300 -0.009 0.000 1.457 213 I CB 0.138 38.135 38.000 -0.006 0.000 1.092 213 I HN 0.157 nan 8.210 nan 0.000 0.434 214 N N 0.938 119.664 118.700 0.044 0.000 2.398 214 N HA 0.078 4.822 4.740 0.006 0.000 0.188 214 N C 1.311 176.867 175.510 0.077 0.000 1.122 214 N CA 0.997 54.095 53.050 0.080 0.000 0.866 214 N CB 0.630 39.200 38.487 0.138 0.000 0.970 214 N HN 0.524 nan 8.380 nan 0.000 0.462 215 G N -0.739 108.088 108.800 0.045 0.000 2.195 215 G HA2 -0.216 3.748 3.960 0.006 0.000 0.246 215 G HA3 -0.216 3.748 3.960 0.006 0.000 0.246 215 G C 0.556 175.534 174.900 0.130 0.000 0.984 215 G CA 0.072 45.192 45.100 0.033 0.000 0.633 215 G HN 0.626 nan 8.290 nan 0.000 0.525 216 G N -0.441 108.451 108.800 0.154 0.000 2.651 216 G HA2 0.759 4.722 3.960 0.006 0.000 0.260 216 G HA3 0.759 4.722 3.960 0.006 0.000 0.260 216 G C 0.545 175.615 174.900 0.282 0.000 1.216 216 G CA 0.721 45.940 45.100 0.198 0.000 0.913 216 G HN 1.651 nan 8.290 nan 0.000 0.535 217 G N -2.506 106.440 108.800 0.245 0.000 2.341 217 G HA2 0.518 4.482 3.960 0.006 0.000 0.299 217 G HA3 0.518 4.482 3.960 0.006 0.000 0.299 217 G C -1.849 172.960 174.900 -0.152 0.000 1.274 217 G CA -0.072 45.166 45.100 0.231 0.000 0.853 217 G HN 1.152 nan 8.290 nan 0.000 0.493 218 V N 0.062 119.871 119.914 -0.174 0.000 2.656 218 V HA 0.911 5.035 4.120 0.006 0.000 0.307 218 V C -0.696 175.099 176.094 -0.497 0.000 1.051 218 V CA -0.268 61.684 62.300 -0.579 0.000 0.893 218 V CB 1.053 32.577 31.823 -0.498 0.000 0.999 218 V HN 1.305 nan 8.190 nan 0.000 0.426 219 W N 3.733 124.562 121.300 -0.785 0.000 3.059 219 W HA 0.795 5.458 4.660 0.005 0.000 0.329 219 W C -2.600 173.572 176.519 -0.578 0.000 1.246 219 W CA -1.139 55.791 57.345 -0.692 0.000 1.190 219 W CB 0.784 29.688 29.460 -0.927 0.000 1.423 219 W HN 0.352 nan 8.180 nan 0.000 0.571 220 L N 2.938 124.165 121.223 0.006 0.000 2.309 220 L HA 0.631 4.974 4.340 0.006 0.000 0.282 220 L C -0.514 176.611 176.870 0.424 0.000 1.036 220 L CA -0.855 54.071 54.840 0.144 0.000 0.806 220 L CB 1.172 43.343 42.059 0.188 0.000 1.220 220 L HN 0.516 nan 8.230 nan 0.000 0.429 221 L N 3.550 125.014 121.223 0.402 0.000 2.313 221 L HA 0.824 5.168 4.340 0.006 0.000 0.283 221 L C -0.376 176.638 176.870 0.240 0.000 1.013 221 L CA -0.307 54.716 54.840 0.305 0.000 0.816 221 L CB 1.421 43.594 42.059 0.191 0.000 1.236 221 L HN 0.673 nan 8.230 nan 0.000 0.419 222 A N 6.861 129.610 122.820 -0.119 0.000 2.256 222 A HA 0.667 4.991 4.320 0.006 0.000 0.317 222 A C -0.541 176.871 177.584 -0.288 0.000 1.318 222 A CA -0.422 51.386 52.037 -0.382 0.000 0.894 222 A CB -0.005 18.232 19.000 -1.272 0.000 1.165 222 A HN 0.690 nan 8.150 nan 0.000 0.525 223 I N 3.827 124.315 120.570 -0.136 0.000 2.331 223 I HA 0.212 4.385 4.170 0.006 0.000 0.292 223 I C -0.030 175.956 176.117 -0.218 0.000 0.998 223 I CA -0.289 60.862 61.300 -0.248 0.000 1.267 223 I CB 1.200 39.018 38.000 -0.304 0.000 1.386 223 I HN 0.545 nan 8.210 nan 0.000 0.476 224 L N 7.545 128.646 121.223 -0.204 0.000 2.472 224 L HA 0.301 4.644 4.340 0.006 0.000 0.260 224 L C -2.014 174.789 176.870 -0.111 0.000 1.209 224 L CA -1.574 53.176 54.840 -0.150 0.000 0.817 224 L CB -0.037 41.957 42.059 -0.108 0.000 1.106 224 L HN 0.292 nan 8.230 nan 0.000 0.479 225 P HA 0.009 nan 4.420 nan 0.000 0.272 225 P C -0.634 176.584 177.300 -0.138 0.000 1.254 225 P CA -0.031 62.936 63.100 -0.221 0.000 0.795 225 P CB 0.094 31.548 31.700 -0.410 0.000 1.022 226 H N -3.702 115.377 119.070 0.014 0.000 2.690 226 H HA -0.226 4.333 4.556 0.006 0.000 0.309 226 H C -0.167 175.177 175.328 0.026 0.000 1.138 226 H CA -0.419 55.634 56.048 0.009 0.000 1.142 226 H CB -1.997 27.760 29.762 -0.009 0.000 1.410 226 H HN 0.249 nan 8.280 nan 0.000 0.409 227 F N 1.840 121.774 119.950 -0.027 0.000 2.384 227 F HA 0.412 4.943 4.527 0.006 0.000 0.338 227 F C 0.035 175.772 175.800 -0.106 0.000 1.103 227 F CA -0.713 57.236 58.000 -0.086 0.000 1.157 227 F CB 1.226 40.157 39.000 -0.115 0.000 1.167 227 F HN 0.164 nan 8.300 nan 0.000 0.529 228 D N 4.429 124.245 120.400 -0.973 0.000 2.354 228 D HA 0.091 4.734 4.640 0.006 0.000 0.230 228 D C -0.099 175.579 176.300 -1.036 0.000 1.361 228 D CA -0.430 53.090 54.000 -0.800 0.000 0.992 228 D CB 0.370 40.925 40.800 -0.409 0.000 1.409 228 D HN 0.578 nan 8.370 nan 0.000 0.573 229 N N 3.399 121.430 118.700 -1.114 0.000 2.550 229 N HA -0.116 4.627 4.740 0.006 0.000 0.186 229 N C 0.655 175.754 175.510 -0.686 0.000 1.110 229 N CA 0.823 53.369 53.050 -0.841 0.000 0.912 229 N CB -0.063 38.018 38.487 -0.676 0.000 0.968 229 N HN 0.602 nan 8.380 nan 0.000 0.448 230 K N -2.555 117.444 120.400 -0.669 0.000 3.467 230 K HA -0.262 4.062 4.320 0.006 0.000 0.375 230 K C -0.678 175.457 176.600 -0.775 0.000 0.589 230 K CA 1.987 57.761 56.287 -0.854 0.000 1.651 230 K CB -1.306 30.399 32.500 -1.324 0.000 1.135 230 K HN 0.327 nan 8.250 nan 0.000 0.459 231 Y N 0.320 120.544 120.300 -0.127 0.000 2.693 231 Y HA 0.467 5.020 4.550 0.006 0.000 0.331 231 Y C 0.799 176.675 175.900 -0.039 0.000 1.092 231 Y CA -1.315 56.734 58.100 -0.084 0.000 1.131 231 Y CB 0.642 39.064 38.460 -0.064 0.000 1.318 231 Y HN -0.081 nan 8.280 nan 0.000 0.510 235 Q N 7.276 126.976 119.800 -0.166 0.000 2.563 235 Q HA 0.288 4.631 4.340 0.006 0.000 0.232 235 Q C -2.185 173.391 176.000 -0.708 0.000 1.106 235 Q CA -1.657 53.834 55.803 -0.519 0.000 0.913 235 Q CB 1.489 29.753 28.738 -0.790 0.000 1.175 235 Q HN 0.284 nan 8.270 nan 0.000 0.540 236 P HA -0.055 nan 4.420 nan 0.000 0.232 236 P C -1.470 175.468 177.300 -0.603 0.000 1.738 236 P CA 0.407 63.044 63.100 -0.773 0.000 0.948 236 P CB -0.669 30.832 31.700 -0.333 0.000 1.943 237 Y N -2.482 117.493 120.300 -0.543 0.000 2.732 237 Y HA 0.428 4.982 4.550 0.006 0.000 0.342 237 Y C -1.070 174.727 175.900 -0.172 0.000 1.203 237 Y CA -1.548 56.278 58.100 -0.456 0.000 1.092 237 Y CB 0.022 38.129 38.460 -0.587 0.000 1.345 237 Y HN -0.249 nan 8.280 nan 0.000 0.458 238 N N 1.905 120.700 118.700 0.159 0.000 2.479 238 N HA 0.363 5.107 4.740 0.006 0.000 0.285 238 N C -1.208 174.377 175.510 0.125 0.000 1.075 238 N CA -0.444 52.646 53.050 0.068 0.000 0.967 238 N CB 1.911 40.485 38.487 0.145 0.000 1.137 238 N HN 0.803 nan 8.380 nan 0.000 0.472 239 E N 0.911 121.115 120.200 0.007 0.000 2.343 239 E HA 0.278 4.632 4.350 0.006 0.000 0.278 239 E C -1.531 175.069 176.600 -0.000 0.000 0.910 239 E CA -0.600 55.833 56.400 0.054 0.000 0.757 239 E CB 1.890 31.698 29.700 0.179 0.000 1.218 239 E HN 0.688 nan 8.360 nan 0.000 0.435 240 E N 1.989 122.125 120.200 -0.106 0.000 2.429 240 E HA 0.831 5.185 4.350 0.006 0.000 0.276 240 E C -0.770 175.357 176.600 -0.788 0.000 0.953 240 E CA -1.211 54.967 56.400 -0.371 0.000 0.787 240 E CB 2.234 31.895 29.700 -0.065 0.000 1.307 240 E HN 0.557 nan 8.360 nan 0.000 0.458 241 G N 0.043 107.862 108.800 -1.636 0.000 2.576 241 G HA2 0.420 4.383 3.960 0.006 0.000 0.290 241 G HA3 0.420 4.383 3.960 0.006 0.000 0.290 241 G C -2.439 171.629 174.900 -1.387 0.000 1.442 241 G CA -0.766 43.370 45.100 -1.607 0.000 0.792 241 G HN 0.432 nan 8.290 nan 0.000 0.491 242 Y N -0.148 119.773 120.300 -0.631 0.000 2.406 242 Y HA 0.539 5.093 4.550 0.006 0.000 0.340 242 Y C -0.004 175.979 175.900 0.138 0.000 0.975 242 Y CA -1.065 56.961 58.100 -0.125 0.000 1.056 242 Y CB 2.001 40.463 38.460 0.004 0.000 1.210 242 Y HN 0.771 nan 8.280 nan 0.000 0.448 243 C N 7.976 127.346 119.300 0.117 0.000 2.394 243 C HA 0.370 4.834 4.460 0.006 0.000 0.362 243 C C 0.918 175.950 174.990 0.070 0.000 1.268 243 C CA -0.315 58.815 59.018 0.187 0.000 1.828 243 C CB -1.478 26.411 27.740 0.249 0.000 2.442 243 C HN 1.083 nan 8.230 nan 0.000 0.549 244 L N 4.091 125.363 121.223 0.082 0.000 2.298 244 L HA 0.263 4.607 4.340 0.006 0.000 0.209 244 L C 1.331 178.270 176.870 0.116 0.000 1.084 244 L CA 0.680 55.634 54.840 0.191 0.000 0.816 244 L CB -0.291 41.915 42.059 0.244 0.000 0.967 244 L HN 0.769 nan 8.230 nan 0.000 0.460 245 T N -1.572 112.956 114.554 -0.043 0.000 2.830 245 T HA 0.527 4.880 4.350 0.006 0.000 0.322 245 T C -0.314 174.300 174.700 -0.142 0.000 1.501 245 T CA 0.210 62.290 62.100 -0.032 0.000 1.036 245 T CB 1.449 70.337 68.868 0.032 0.000 1.379 245 T HN 0.468 nan 8.240 nan 0.000 0.493 246 G N 1.554 110.329 108.800 -0.040 0.000 2.562 246 G HA2 0.045 4.009 3.960 0.006 0.000 0.250 246 G HA3 0.045 4.009 3.960 0.006 0.000 0.250 246 G C -0.952 174.002 174.900 0.089 0.000 1.269 246 G CA 0.947 46.047 45.100 -0.000 0.000 0.919 246 G HN 2.025 nan 8.290 nan 0.000 0.574 247 Y N -3.073 117.224 120.300 -0.006 0.000 2.670 247 Y HA 0.704 5.257 4.550 0.006 0.000 0.334 247 Y C -0.415 175.587 175.900 0.170 0.000 1.185 247 Y CA -1.010 57.122 58.100 0.053 0.000 1.053 247 Y CB 1.225 39.675 38.460 -0.015 0.000 1.298 247 Y HN 1.514 nan 8.280 nan 0.000 0.459 248 C N 2.915 122.355 119.300 0.234 0.000 2.817 248 C HA 0.411 4.875 4.460 0.006 0.000 0.385 248 C C -1.699 173.336 174.990 0.076 0.000 1.050 248 C CA -0.616 58.433 59.018 0.052 0.000 1.245 248 C CB -0.015 27.718 27.740 -0.012 0.000 1.706 248 C HN 0.838 nan 8.230 nan 0.000 0.488 249 D N 3.273 123.753 120.400 0.133 0.000 2.348 249 D HA 0.320 4.964 4.640 0.006 0.000 0.253 249 D C -0.166 176.042 176.300 -0.154 0.000 1.161 249 D CA 0.410 54.429 54.000 0.032 0.000 0.876 249 D CB 1.950 42.804 40.800 0.091 0.000 1.160 249 D HN 0.452 nan 8.370 nan 0.000 0.459 250 V N 2.836 122.592 119.914 -0.265 0.000 2.340 250 V HA 0.583 4.706 4.120 0.006 0.000 0.277 250 V C 0.569 176.549 176.094 -0.190 0.000 1.017 250 V CA 0.737 62.749 62.300 -0.480 0.000 0.820 250 V CB 0.273 31.521 31.823 -0.958 0.000 1.028 250 V HN 0.834 nan 8.190 nan 0.000 0.436 251 G N 6.222 114.948 108.800 -0.123 0.000 2.514 251 G HA2 -0.268 3.695 3.960 0.006 0.000 0.265 251 G HA3 -0.268 3.695 3.960 0.006 0.000 0.265 251 G C 0.259 175.178 174.900 0.032 0.000 1.150 251 G CA 0.543 45.636 45.100 -0.013 0.000 0.959 251 G HN 1.288 nan 8.290 nan 0.000 0.556 252 D N -0.213 120.247 120.400 0.100 0.000 2.342 252 D HA 0.282 4.925 4.640 0.006 0.000 0.221 252 D C 0.390 176.769 176.300 0.133 0.000 1.101 252 D CA 0.072 54.127 54.000 0.092 0.000 0.837 252 D CB 0.025 40.877 40.800 0.086 0.000 0.938 252 D HN 0.496 nan 8.370 nan 0.000 0.508 253 Y N 1.349 121.678 120.300 0.050 0.000 2.342 253 Y HA 0.417 4.970 4.550 0.006 0.000 0.334 253 Y C -0.193 175.667 175.900 -0.067 0.000 1.067 253 Y CA -1.324 56.810 58.100 0.057 0.000 1.128 253 Y CB 1.168 39.756 38.460 0.213 0.000 1.200 253 Y HN -0.240 nan 8.280 nan 0.000 0.464 254 R N 7.501 127.731 120.500 -0.449 0.000 2.288 254 R HA 0.466 4.810 4.340 0.006 0.000 0.326 254 R C -1.515 174.530 176.300 -0.424 0.000 0.959 254 R CA -0.438 55.479 56.100 -0.305 0.000 0.834 254 R CB 0.311 30.436 30.300 -0.292 0.000 1.157 254 R HN 0.800 nan 8.270 nan 0.000 0.470 255 I N 6.581 127.073 120.570 -0.130 0.000 2.396 255 I HA 0.157 4.331 4.170 0.006 0.000 0.289 255 I C 0.463 176.532 176.117 -0.080 0.000 1.056 255 I CA -0.464 60.786 61.300 -0.084 0.000 1.365 255 I CB 1.033 39.058 38.000 0.042 0.000 1.407 255 I HN 0.426 nan 8.210 nan 0.000 0.509 256 V N 2.977 122.705 119.914 -0.310 0.000 3.181 256 V HA 0.487 4.610 4.120 0.006 0.000 0.314 256 V C 0.046 176.192 176.094 0.087 0.000 1.173 256 V CA -1.364 60.897 62.300 -0.066 0.000 1.052 256 V CB 1.506 33.267 31.823 -0.104 0.000 1.123 256 V HN 0.716 nan 8.190 nan 0.000 0.454 257 K N 0.646 121.103 120.400 0.094 0.000 2.543 257 K HA -0.058 4.265 4.320 0.006 0.000 0.279 257 K C 0.047 176.724 176.600 0.128 0.000 1.001 257 K CA 1.448 57.794 56.287 0.098 0.000 1.088 257 K CB -0.347 32.212 32.500 0.099 0.000 0.863 257 K HN 0.946 nan 8.250 nan 0.000 0.488 258 D N 0.879 121.251 120.400 -0.045 0.000 3.006 258 D HA -0.184 4.459 4.640 0.006 0.000 0.205 258 D C -0.520 175.575 176.300 -0.342 0.000 1.075 258 D CA 1.010 54.870 54.000 -0.233 0.000 1.000 258 D CB -1.257 39.586 40.800 0.071 0.000 1.097 258 D HN 0.651 nan 8.370 nan 0.000 0.426 259 H N -0.672 118.245 119.070 -0.255 0.000 2.511 259 H HA 0.423 4.982 4.556 0.006 0.000 0.346 259 H C -0.315 174.941 175.328 -0.120 0.000 1.128 259 H CA -0.081 55.940 56.048 -0.046 0.000 1.342 259 H CB 1.340 31.208 29.762 0.177 0.000 1.470 259 H HN 0.119 nan 8.280 nan 0.000 0.546 260 Y N 2.427 122.630 120.300 -0.162 0.000 2.570 260 Y HA 0.352 4.905 4.550 0.006 0.000 0.345 260 Y C -1.529 174.324 175.900 -0.078 0.000 1.014 260 Y CA -1.087 56.880 58.100 -0.222 0.000 1.063 260 Y CB 1.469 39.741 38.460 -0.314 0.000 1.272 260 Y HN 0.749 nan 8.280 nan 0.000 0.477 261 W N 4.137 124.960 121.300 -0.795 0.000 3.029 261 W HA 0.682 5.345 4.660 0.006 0.000 0.339 261 W C -2.572 173.643 176.519 -0.507 0.000 1.198 261 W CA -1.792 55.328 57.345 -0.376 0.000 1.148 261 W CB 0.912 30.425 29.460 0.088 0.000 1.451 261 W HN 0.610 nan 8.180 nan 0.000 0.564 262 Y N 1.835 122.196 120.300 0.101 0.000 2.362 262 Y HA 0.578 5.132 4.550 0.006 0.000 0.326 262 Y C -1.556 174.469 175.900 0.207 0.000 1.083 262 Y CA -1.660 56.513 58.100 0.121 0.000 1.073 262 Y CB 1.323 39.926 38.460 0.238 0.000 1.211 262 Y HN 0.824 nan 8.280 nan 0.000 0.433 263 C N 9.359 128.446 119.300 -0.355 0.000 2.386 263 C HA 0.485 4.949 4.460 0.006 0.000 0.318 263 C C -2.243 172.435 174.990 -0.520 0.000 1.128 263 C CA -1.408 57.437 59.018 -0.289 0.000 1.438 263 C CB 0.428 28.142 27.740 -0.043 0.000 1.987 263 C HN 0.603 nan 8.230 nan 0.000 0.426 264 P HA 0.168 nan 4.420 nan 0.000 0.275 264 P C -0.154 177.067 177.300 -0.131 0.000 1.266 264 P CA 0.092 63.035 63.100 -0.261 0.000 0.793 264 P CB 0.519 32.303 31.700 0.140 0.000 1.074 265 S N -0.214 115.467 115.700 -0.031 0.000 2.563 265 S HA 0.076 4.550 4.470 0.006 0.000 0.294 265 S C 0.024 174.585 174.600 -0.064 0.000 1.279 265 S CA 0.355 58.451 58.200 -0.175 0.000 1.069 265 S CB -1.293 61.874 63.200 -0.055 0.000 0.828 265 S HN 0.434 nan 8.310 nan 0.000 0.497 266 F N 0.124 120.034 119.950 -0.067 0.000 2.999 266 F HA -0.219 4.312 4.527 0.006 0.000 0.291 266 F C 0.726 176.483 175.800 -0.071 0.000 0.824 266 F CA 0.055 58.017 58.000 -0.063 0.000 1.255 266 F CB -2.637 36.355 39.000 -0.014 0.000 1.333 266 F HN 0.393 nan 8.300 nan 0.000 0.502 267 S N -0.430 115.264 115.700 -0.010 0.000 2.601 267 S HA 0.542 5.016 4.470 0.006 0.000 0.271 267 S C 0.696 175.326 174.600 0.050 0.000 1.305 267 S CA -0.342 57.875 58.200 0.028 0.000 1.022 267 S CB 1.358 64.562 63.200 0.006 0.000 0.940 267 S HN 0.213 nan 8.310 nan 0.000 0.525 268 T N 3.820 118.457 114.554 0.138 0.000 3.042 268 T HA 0.285 4.638 4.350 0.006 0.000 0.356 268 T C -0.329 174.461 174.700 0.151 0.000 1.233 268 T CA -0.541 61.643 62.100 0.140 0.000 1.038 268 T CB -0.038 68.920 68.868 0.150 0.000 1.089 268 T HN 0.272 nan 8.240 nan 0.000 0.531 269 L N 5.154 126.409 121.223 0.054 0.000 2.360 269 L HA 0.319 4.662 4.340 0.006 0.000 0.276 269 L C -1.818 175.019 176.870 -0.055 0.000 1.121 269 L CA -1.813 52.976 54.840 -0.085 0.000 0.845 269 L CB 0.223 42.311 42.059 0.049 0.000 1.143 269 L HN 0.273 nan 8.230 nan 0.000 0.452 270 P HA 0.100 nan 4.420 nan 0.000 0.274 270 P C -0.165 177.095 177.300 -0.068 0.000 1.264 270 P CA -0.615 62.419 63.100 -0.109 0.000 0.795 270 P CB 0.464 32.070 31.700 -0.157 0.000 1.064 271 R N 0.569 121.039 120.500 -0.050 0.000 2.570 271 R HA 0.041 4.384 4.340 0.006 0.000 0.277 271 R C -0.496 175.754 176.300 -0.083 0.000 1.039 271 R CA 0.194 56.272 56.100 -0.037 0.000 1.065 271 R CB -0.192 30.059 30.300 -0.082 0.000 0.964 271 R HN 0.521 nan 8.270 nan 0.000 0.428 272 H N 3.994 122.972 119.070 -0.153 0.000 2.488 272 H HA 0.417 4.976 4.556 0.006 0.000 0.322 272 H C -0.443 174.829 175.328 -0.092 0.000 1.078 272 H CA -0.249 55.745 56.048 -0.090 0.000 1.260 272 H CB 0.990 30.769 29.762 0.029 0.000 1.425 272 H HN 0.408 nan 8.280 nan 0.000 0.471 273 I N 2.000 122.606 120.570 0.061 0.000 2.619 273 I HA 0.412 4.586 4.170 0.006 0.000 0.292 273 I C -0.511 175.652 176.117 0.076 0.000 1.100 273 I CA -0.608 60.716 61.300 0.040 0.000 1.043 273 I CB 2.546 40.538 38.000 -0.013 0.000 1.239 273 I HN 0.494 nan 8.210 nan 0.000 0.420 274 T N 2.278 116.858 114.554 0.042 0.000 3.395 274 T HA 0.214 4.568 4.350 0.006 0.000 0.330 274 T C -0.360 174.281 174.700 -0.099 0.000 1.076 274 T CA -0.524 61.429 62.100 -0.244 0.000 1.070 274 T CB 1.091 69.639 68.868 -0.533 0.000 1.119 274 T HN 0.586 nan 8.240 nan 0.000 0.462 275 D N 2.691 123.104 120.400 0.023 0.000 2.289 275 D HA 0.047 4.691 4.640 0.006 0.000 0.207 275 D C 0.933 177.254 176.300 0.035 0.000 0.966 275 D CA 0.732 54.819 54.000 0.147 0.000 0.868 275 D CB 0.460 41.407 40.800 0.246 0.000 0.943 275 D HN 0.605 nan 8.370 nan 0.000 0.514 276 D N -0.401 119.965 120.400 -0.057 0.000 2.324 276 D HA 0.225 4.869 4.640 0.006 0.000 0.212 276 D C 1.388 177.600 176.300 -0.146 0.000 0.984 276 D CA 0.940 54.910 54.000 -0.049 0.000 0.885 276 D CB 0.650 41.527 40.800 0.129 0.000 0.996 276 D HN 0.203 nan 8.370 nan 0.000 0.505 277 G N -0.622 108.031 108.800 -0.245 0.000 2.698 277 G HA2 0.340 4.303 3.960 0.006 0.000 0.225 277 G HA3 0.340 4.303 3.960 0.006 0.000 0.225 277 G C 0.165 174.976 174.900 -0.148 0.000 1.345 277 G CA -0.357 44.637 45.100 -0.177 0.000 0.871 277 G HN 0.780 nan 8.290 nan 0.000 0.540 278 G N -2.204 106.533 108.800 -0.105 0.000 2.328 278 G HA2 0.670 4.633 3.960 0.006 0.000 0.295 278 G HA3 0.670 4.633 3.960 0.006 0.000 0.295 278 G C -1.952 172.758 174.900 -0.316 0.000 1.413 278 G CA 0.282 45.232 45.100 -0.249 0.000 0.817 278 G HN 1.953 nan 8.290 nan 0.000 0.546 279 L N -0.219 120.701 121.223 -0.504 0.000 2.341 279 L HA 0.945 5.289 4.340 0.006 0.000 0.278 279 L C -1.565 175.009 176.870 -0.493 0.000 1.005 279 L CA -1.194 53.515 54.840 -0.219 0.000 0.818 279 L CB 1.170 43.279 42.059 0.084 0.000 1.259 279 L HN 0.425 nan 8.230 nan 0.000 0.418 280 F N 4.712 124.774 119.950 0.187 0.000 2.561 280 F HA 0.379 4.910 4.527 0.007 0.000 0.313 280 F C -0.728 175.129 175.800 0.097 0.000 1.126 280 F CA -0.533 57.588 58.000 0.201 0.000 0.918 280 F CB 1.658 40.817 39.000 0.265 0.000 1.199 280 F HN 0.343 nan 8.300 nan 0.000 0.444 281 F N 4.334 124.288 119.950 0.008 0.000 2.424 281 F HA 0.706 5.236 4.527 0.006 0.000 0.356 281 F C -0.907 174.679 175.800 -0.357 0.000 1.110 281 F CA -0.499 57.301 58.000 -0.333 0.000 1.161 281 F CB 0.485 39.128 39.000 -0.595 0.000 1.115 281 F HN 0.175 nan 8.300 nan 0.000 0.507 282 V N 6.658 125.970 119.914 -1.003 0.000 2.823 282 V HA 0.595 4.718 4.120 0.006 0.000 0.312 282 V C -0.792 174.467 176.094 -1.391 0.000 1.072 282 V CA -1.059 60.645 62.300 -0.993 0.000 0.937 282 V CB 2.140 33.432 31.823 -0.885 0.000 1.013 282 V HN 0.737 nan 8.190 nan 0.000 0.430 283 R N 1.895 121.826 120.500 -0.948 0.000 2.515 283 R HA 0.787 5.131 4.340 0.006 0.000 0.291 283 R C -2.174 173.831 176.300 -0.492 0.000 1.046 283 R CA -0.269 55.377 56.100 -0.756 0.000 0.914 283 R CB 2.097 32.146 30.300 -0.418 0.000 1.191 283 R HN 0.573 nan 8.270 nan 0.000 0.435 284 V N 3.808 123.434 119.914 -0.480 0.000 2.709 284 V HA 0.214 4.337 4.120 0.006 0.000 0.308 284 V C -0.273 175.806 176.094 -0.025 0.000 1.062 284 V CA -0.726 61.467 62.300 -0.179 0.000 0.901 284 V CB 1.971 33.691 31.823 -0.172 0.000 1.003 284 V HN 0.899 nan 8.190 nan 0.000 0.425 285 D N 3.185 123.642 120.400 0.095 0.000 2.460 285 D HA 0.135 4.779 4.640 0.006 0.000 0.229 285 D C 0.289 176.753 176.300 0.274 0.000 1.170 285 D CA -0.175 53.948 54.000 0.205 0.000 0.827 285 D CB 0.381 41.352 40.800 0.284 0.000 0.973 285 D HN 0.519 nan 8.370 nan 0.000 0.496 286 R N -0.175 120.340 120.500 0.025 0.000 2.643 286 R HA 0.234 4.577 4.340 0.006 0.000 0.269 286 R C -1.773 174.414 176.300 -0.189 0.000 1.037 286 R CA -0.708 55.283 56.100 -0.181 0.000 0.894 286 R CB 1.373 31.185 30.300 -0.815 0.000 1.238 286 R HN -0.153 nan 8.270 nan 0.000 0.459 287 D N 3.872 124.187 120.400 -0.142 0.000 2.338 287 D HA 0.106 4.750 4.640 0.006 0.000 0.255 287 D C 0.535 176.719 176.300 -0.193 0.000 1.237 287 D CA -0.033 53.911 54.000 -0.093 0.000 0.883 287 D CB 0.865 41.638 40.800 -0.044 0.000 1.087 287 D HN 0.505 nan 8.370 nan 0.000 0.485 288 L N 2.954 124.061 121.223 -0.192 0.000 2.629 288 L HA 0.037 4.381 4.340 0.006 0.000 0.230 288 L C 1.930 178.721 176.870 -0.131 0.000 1.151 288 L CA -0.032 54.669 54.840 -0.231 0.000 0.924 288 L CB -0.337 41.544 42.059 -0.296 0.000 1.137 288 L HN 0.339 nan 8.230 nan 0.000 0.457 289 S N -1.568 114.075 115.700 -0.096 0.000 2.446 289 S HA 0.008 4.482 4.470 0.006 0.000 0.225 289 S C 1.022 175.587 174.600 -0.058 0.000 1.016 289 S CA -0.030 58.128 58.200 -0.070 0.000 0.943 289 S CB 0.056 63.217 63.200 -0.066 0.000 0.786 289 S HN 0.153 nan 8.310 nan 0.000 0.508 290 K N 1.951 122.313 120.400 -0.063 0.000 2.276 290 K HA 0.392 4.715 4.320 0.006 0.000 0.259 290 K C -0.385 176.194 176.600 -0.035 0.000 1.001 290 K CA -0.304 55.957 56.287 -0.044 0.000 0.927 290 K CB 0.297 32.771 32.500 -0.043 0.000 0.969 290 K HN 0.077 nan 8.250 nan 0.000 0.490 291 V N 2.003 121.907 119.914 -0.018 0.000 2.655 291 V HA 0.190 4.314 4.120 0.006 0.000 0.300 291 V C 0.742 176.836 176.094 -0.000 0.000 1.044 291 V CA 0.825 63.121 62.300 -0.007 0.000 1.095 291 V CB 0.396 32.219 31.823 -0.001 0.000 0.952 291 V HN 0.876 nan 8.190 nan 0.000 0.485 292 A N 3.234 126.058 122.820 0.007 0.000 2.872 292 A HA -0.192 4.131 4.320 0.006 0.000 0.273 292 A C 1.397 178.994 177.584 0.022 0.000 1.442 292 A CA 1.245 53.294 52.037 0.021 0.000 0.801 292 A CB -2.157 16.861 19.000 0.029 0.000 1.031 292 A HN 1.417 nan 8.150 nan 0.000 0.582 293 T N -3.980 110.575 114.554 0.001 0.000 3.040 293 T HA 0.459 4.813 4.350 0.006 0.000 0.252 293 T C 0.450 175.197 174.700 0.078 0.000 1.064 293 T CA 0.731 62.821 62.100 -0.017 0.000 1.110 293 T CB 0.346 69.141 68.868 -0.122 0.000 0.921 293 T HN 1.073 nan 8.240 nan 0.000 0.480 294 V N 2.631 122.595 119.914 0.084 0.000 2.419 294 V HA 0.458 4.582 4.120 0.006 0.000 0.287 294 V C -0.836 175.317 176.094 0.099 0.000 1.017 294 V CA -0.964 61.424 62.300 0.147 0.000 0.844 294 V CB 1.586 33.503 31.823 0.157 0.000 1.011 294 V HN 0.386 nan 8.190 nan 0.000 0.429 295 L N 3.374 124.653 121.223 0.093 0.000 2.276 295 L HA 0.507 4.851 4.340 0.006 0.000 0.286 295 L C 0.548 177.474 176.870 0.094 0.000 1.024 295 L CA -0.176 54.706 54.840 0.072 0.000 0.826 295 L CB 1.502 43.592 42.059 0.053 0.000 1.211 295 L HN 0.510 nan 8.230 nan 0.000 0.422 296 S N 2.196 117.943 115.700 0.079 0.000 2.533 296 S HA 0.262 4.735 4.470 0.006 0.000 0.282 296 S C -0.748 173.918 174.600 0.109 0.000 1.304 296 S CA 0.012 58.270 58.200 0.096 0.000 1.063 296 S CB 0.315 63.538 63.200 0.038 0.000 0.881 296 S HN 0.384 nan 8.310 nan 0.000 0.493 297 Y N 1.414 121.714 120.300 -0.000 0.000 2.406 297 Y HA 0.579 5.132 4.550 0.006 0.000 0.340 297 Y C -0.767 175.144 175.900 0.018 0.000 0.975 297 Y CA -1.309 56.784 58.100 -0.011 0.000 1.056 297 Y CB 1.361 39.834 38.460 0.022 0.000 1.210 297 Y HN 0.625 nan 8.280 nan 0.000 0.448 298 A N 7.722 130.309 122.820 -0.390 0.000 3.158 298 A HA 0.466 4.789 4.320 0.006 0.000 0.302 298 A C -3.018 174.329 177.584 -0.395 0.000 1.162 298 A CA -1.137 50.694 52.037 -0.343 0.000 0.824 298 A CB -0.184 18.758 19.000 -0.097 0.000 1.322 298 A HN 0.494 nan 8.150 nan 0.000 0.510 299 P HA 0.352 nan 4.420 nan 0.000 0.275 299 P C -0.580 176.622 177.300 -0.163 0.000 1.228 299 P CA 0.111 63.012 63.100 -0.331 0.000 0.786 299 P CB 0.906 32.406 31.700 -0.334 0.000 0.927 300 Q N 0.000 119.748 119.800 -0.087 0.000 2.315 300 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 300 Q CA 0.000 55.771 55.803 -0.053 0.000 1.022 300 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 300 Q HN 0.000 nan 8.270 nan 0.000 0.481