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 3oec_1_D DATA FIRST_RESID 20 DATA SEQUENCE NRLQGKVAFI TGAARGQGRT HAVRLAQDGA DIVAIDLCRQ QXNLDYAQGS DATA SEQUENCE PEELKETVRL VEEQGRRIIA RQADVRDLAS LQAVVDEALA EFGHIDILVS DATA SEQUENCE NVGISNQGEV VSLTDQQWSD ILQTNLIGAW HACRAVLPSM IERGQGGSVI DATA SEQUENCE FVSSTVGLRG APGQSHYAAS KHGVQGLMLS LANEVGRHNI RVNSVNPGAV DATA SEQUENCE NTEMALNEKL LKMFLPHLEN PTREDAAELF SQLTLLPIPW VEPEDVSNAV DATA SEQUENCE AWLASDEARY IHGAAIPVDG GQLARA 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 20 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.504 175.510 -0.011 0.000 1.280 20 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 20 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 21 R N -0.196 120.300 120.500 -0.007 0.000 2.193 21 R HA 0.147 4.487 4.340 -0.000 0.000 0.229 21 R C 0.636 176.918 176.300 -0.030 0.000 1.110 21 R CA 1.218 57.308 56.100 -0.016 0.000 0.988 21 R CB -0.085 30.212 30.300 -0.005 0.000 0.871 21 R HN 0.571 nan 8.270 nan 0.000 0.458 22 L N 0.290 121.497 121.223 -0.026 0.000 3.066 22 L HA 0.178 4.518 4.340 -0.000 0.000 0.265 22 L C 0.503 177.355 176.870 -0.031 0.000 1.232 22 L CA -0.505 54.316 54.840 -0.032 0.000 1.031 22 L CB 0.340 42.381 42.059 -0.029 0.000 1.379 22 L HN 0.071 nan 8.230 nan 0.000 0.563 23 Q N 0.704 120.486 119.800 -0.029 0.000 2.286 23 Q HA 0.375 4.715 4.340 -0.000 0.000 0.290 23 Q C 1.378 177.362 176.000 -0.026 0.000 1.049 23 Q CA 0.720 56.507 55.803 -0.028 0.000 0.923 23 Q CB 0.002 28.726 28.738 -0.023 0.000 1.183 23 Q HN 0.644 nan 8.270 nan 0.000 0.383 24 G N 0.650 109.437 108.800 -0.022 0.000 2.205 24 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.261 24 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.261 24 G C 0.356 175.287 174.900 0.051 0.000 0.980 24 G CA 0.417 45.520 45.100 0.004 0.000 0.632 24 G HN 0.775 nan 8.290 nan 0.000 0.533 25 K N 0.062 120.470 120.400 0.013 0.000 2.106 25 K HA 0.734 5.054 4.320 -0.000 0.000 0.246 25 K C -0.230 176.360 176.600 -0.015 0.000 0.987 25 K CA -0.675 55.635 56.287 0.039 0.000 0.904 25 K CB 2.478 34.979 32.500 0.000 0.000 1.071 25 K HN 0.184 nan 8.250 nan 0.000 0.453 26 V N 0.774 120.692 119.914 0.007 0.000 2.531 26 V HA 0.482 4.602 4.120 -0.000 0.000 0.301 26 V C -0.668 175.432 176.094 0.010 0.000 1.034 26 V CA -1.022 61.230 62.300 -0.081 0.000 0.865 26 V CB 1.613 33.352 31.823 -0.139 0.000 0.995 26 V HN 0.880 nan 8.190 nan 0.000 0.424 27 A N 4.555 127.379 122.820 0.007 0.000 2.303 27 A HA 0.817 5.137 4.320 -0.000 0.000 0.320 27 A C -1.172 176.472 177.584 0.101 0.000 1.192 27 A CA -0.408 51.658 52.037 0.049 0.000 0.821 27 A CB 0.809 19.815 19.000 0.010 0.000 1.188 27 A HN 0.746 nan 8.150 nan 0.000 0.492 28 F N 3.393 123.337 119.950 -0.010 0.000 2.391 28 F HA 0.683 5.210 4.527 -0.000 0.000 0.359 28 F C -0.547 175.247 175.800 -0.010 0.000 1.122 28 F CA -0.685 57.315 58.000 0.000 0.000 1.120 28 F CB 0.652 39.646 39.000 -0.010 0.000 1.142 28 F HN 0.416 nan 8.300 nan 0.000 0.483 29 I N 5.352 125.809 120.570 -0.188 0.000 2.465 29 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 29 I C -0.088 175.958 176.117 -0.118 0.000 1.014 29 I CA -0.697 60.571 61.300 -0.054 0.000 1.093 29 I CB 2.274 40.270 38.000 -0.007 0.000 1.267 29 I HN 0.608 nan 8.210 nan 0.000 0.431 30 T N 1.131 115.708 114.554 0.038 0.000 2.927 30 T HA 0.509 4.859 4.350 -0.000 0.000 0.281 30 T C 0.993 175.732 174.700 0.065 0.000 0.998 30 T CA -0.115 62.019 62.100 0.056 0.000 1.019 30 T CB 1.510 70.464 68.868 0.144 0.000 1.061 30 T HN 1.054 nan 8.240 nan 0.000 0.518 31 G N 0.217 109.049 108.800 0.052 0.000 2.441 31 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.298 31 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.298 31 G C 0.804 175.714 174.900 0.017 0.000 0.949 31 G CA 0.236 45.361 45.100 0.042 0.000 1.072 31 G HN 1.471 nan 8.290 nan 0.000 0.512 32 A N -0.710 122.106 122.820 -0.007 0.000 2.218 32 A HA 0.618 4.938 4.320 -0.000 0.000 0.209 32 A C 2.531 180.099 177.584 -0.026 0.000 1.168 32 A CA 1.362 53.388 52.037 -0.020 0.000 0.804 32 A CB -0.170 18.805 19.000 -0.042 0.000 0.834 32 A HN 1.671 nan 8.150 nan 0.000 0.482 33 A N 0.511 123.320 122.820 -0.019 0.000 1.933 33 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 33 A C 1.411 178.983 177.584 -0.020 0.000 1.175 33 A CA 1.414 53.440 52.037 -0.018 0.000 0.628 33 A CB -0.145 18.848 19.000 -0.011 0.000 0.814 33 A HN 0.753 nan 8.150 nan 0.000 0.444 34 R N -4.872 115.615 120.500 -0.022 0.000 2.781 34 R HA 0.544 4.884 4.340 -0.000 0.000 0.268 34 R C 0.746 177.016 176.300 -0.050 0.000 1.047 34 R CA -0.313 55.770 56.100 -0.029 0.000 0.925 34 R CB -0.167 30.124 30.300 -0.014 0.000 1.246 34 R HN 1.068 nan 8.270 nan 0.000 0.456 35 G N 0.960 109.723 108.800 -0.061 0.000 2.634 35 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.309 35 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.309 35 G C 0.650 175.464 174.900 -0.143 0.000 1.265 35 G CA 1.070 46.115 45.100 -0.092 0.000 0.998 35 G HN 0.791 nan 8.290 nan 0.000 0.551 36 Q N 0.771 120.462 119.800 -0.181 0.000 2.084 36 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 36 Q C 2.831 178.489 176.000 -0.571 0.000 0.978 36 Q CA 3.258 58.862 55.803 -0.330 0.000 0.844 36 Q CB -1.148 27.445 28.738 -0.241 0.000 0.898 36 Q HN 1.072 nan 8.270 nan 0.000 0.426 37 G N 0.145 108.768 108.800 -0.295 0.000 2.422 37 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.218 37 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.218 37 G C 1.487 176.319 174.900 -0.113 0.000 1.146 37 G CA 0.746 45.753 45.100 -0.154 0.000 0.769 37 G HN 0.403 nan 8.290 nan 0.000 0.547 38 R N -0.093 120.342 120.500 -0.108 0.000 2.083 38 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 38 R C 2.541 178.801 176.300 -0.067 0.000 1.137 38 R CA 2.020 58.081 56.100 -0.066 0.000 0.951 38 R CB -0.657 29.609 30.300 -0.056 0.000 0.851 38 R HN 0.292 nan 8.270 nan 0.000 0.434 39 T N 0.650 115.127 114.554 -0.129 0.000 2.788 39 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 39 T C 1.419 176.113 174.700 -0.011 0.000 1.044 39 T CA 1.371 63.418 62.100 -0.087 0.000 1.139 39 T CB -0.377 68.423 68.868 -0.114 0.000 0.867 39 T HN 0.396 nan 8.240 nan 0.000 0.454 40 H N 1.572 120.643 119.070 0.001 0.000 2.290 40 H HA 0.029 4.585 4.556 -0.000 0.000 0.298 40 H C 2.666 177.992 175.328 -0.003 0.000 1.087 40 H CA 1.401 57.451 56.048 0.003 0.000 1.291 40 H CB -1.052 28.711 29.762 0.003 0.000 1.369 40 H HN 0.422 nan 8.280 nan 0.000 0.492 41 A N 0.704 123.597 122.820 0.122 0.000 1.883 41 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 41 A C 2.906 180.508 177.584 0.030 0.000 1.186 41 A CA 2.116 54.184 52.037 0.050 0.000 0.624 41 A CB -0.941 18.071 19.000 0.019 0.000 0.822 41 A HN 0.241 nan 8.150 nan 0.000 0.444 42 V N -0.189 119.740 119.914 0.025 0.000 2.358 42 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 42 V C 2.667 178.775 176.094 0.024 0.000 1.047 42 V CA 2.304 64.614 62.300 0.016 0.000 1.035 42 V CB -0.788 31.039 31.823 0.007 0.000 0.658 42 V HN 0.639 nan 8.190 nan 0.000 0.452 43 R N 0.384 120.909 120.500 0.042 0.000 2.075 43 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 43 R C 2.046 178.370 176.300 0.039 0.000 1.126 43 R CA 1.644 57.772 56.100 0.047 0.000 0.963 43 R CB -0.681 29.663 30.300 0.073 0.000 0.858 43 R HN 0.454 nan 8.270 nan 0.000 0.435 44 L N -0.199 121.048 121.223 0.040 0.000 2.093 44 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 44 L C 2.417 179.289 176.870 0.004 0.000 1.085 44 L CA 1.172 56.024 54.840 0.020 0.000 0.755 44 L CB -0.624 41.443 42.059 0.014 0.000 0.904 44 L HN 0.334 nan 8.230 nan 0.000 0.435 45 A N -0.336 122.486 122.820 0.003 0.000 1.902 45 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 45 A C 2.169 179.750 177.584 -0.005 0.000 1.181 45 A CA 1.474 53.505 52.037 -0.009 0.000 0.623 45 A CB -0.480 18.516 19.000 -0.007 0.000 0.818 45 A HN 0.444 nan 8.150 nan 0.000 0.443 46 Q N -0.732 119.071 119.800 0.005 0.000 2.197 46 Q HA -0.197 4.142 4.340 -0.000 0.000 0.207 46 Q C 0.805 176.809 176.000 0.006 0.000 0.984 46 Q CA 1.482 57.289 55.803 0.007 0.000 0.869 46 Q CB -0.127 28.620 28.738 0.015 0.000 0.906 46 Q HN 0.541 nan 8.270 nan 0.000 0.426 47 D N -1.993 118.410 120.400 0.006 0.000 2.339 47 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 47 D C 0.844 177.139 176.300 -0.009 0.000 1.050 47 D CA 0.822 54.824 54.000 0.003 0.000 0.856 47 D CB 0.820 41.625 40.800 0.009 0.000 0.922 47 D HN 0.400 nan 8.370 nan 0.000 0.518 48 G N -0.032 108.758 108.800 -0.016 0.000 2.184 48 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.206 48 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.206 48 G C 0.514 175.386 174.900 -0.046 0.000 0.995 48 G CA 0.003 45.086 45.100 -0.028 0.000 0.651 48 G HN 0.522 nan 8.290 nan 0.000 0.511 49 A N 0.704 123.497 122.820 -0.046 0.000 2.401 49 A HA 0.559 4.879 4.320 -0.000 0.000 0.259 49 A C 0.285 177.806 177.584 -0.104 0.000 1.103 49 A CA 0.084 52.080 52.037 -0.068 0.000 0.789 49 A CB 0.358 19.330 19.000 -0.046 0.000 1.035 49 A HN 0.252 nan 8.150 nan 0.000 0.491 50 D N 0.853 121.139 120.400 -0.191 0.000 2.358 50 D HA 0.397 5.037 4.640 -0.000 0.000 0.244 50 D C -0.076 176.100 176.300 -0.208 0.000 1.163 50 D CA 0.358 54.186 54.000 -0.287 0.000 0.945 50 D CB 0.901 41.313 40.800 -0.646 0.000 1.152 50 D HN 0.223 nan 8.370 nan 0.000 0.451 51 I N 1.032 121.539 120.570 -0.106 0.000 2.498 51 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 51 I C -0.336 175.853 176.117 0.121 0.000 1.032 51 I CA -0.814 60.486 61.300 0.000 0.000 1.073 51 I CB 1.726 39.724 38.000 -0.004 0.000 1.251 51 I HN -0.014 nan 8.210 nan 0.000 0.426 52 V N 5.216 125.169 119.914 0.064 0.000 2.334 52 V HA 0.678 4.798 4.120 -0.000 0.000 0.281 52 V C 0.369 176.278 176.094 -0.307 0.000 1.016 52 V CA -0.596 61.685 62.300 -0.032 0.000 0.832 52 V CB 1.308 33.167 31.823 0.061 0.000 0.999 52 V HN 0.852 nan 8.190 nan 0.000 0.439 53 A N 7.037 129.712 122.820 -0.242 0.000 2.303 53 A HA 0.943 5.263 4.320 -0.000 0.000 0.320 53 A C -0.517 176.911 177.584 -0.261 0.000 1.192 53 A CA -0.552 51.337 52.037 -0.248 0.000 0.821 53 A CB 0.885 19.818 19.000 -0.112 0.000 1.188 53 A HN 1.000 nan 8.150 nan 0.000 0.492 54 I N -0.700 119.699 120.570 -0.284 0.000 2.785 54 I HA 0.833 5.002 4.170 -0.000 0.000 0.302 54 I C -1.168 174.907 176.117 -0.070 0.000 1.069 54 I CA -0.657 60.549 61.300 -0.157 0.000 1.045 54 I CB 2.470 40.387 38.000 -0.138 0.000 1.236 54 I HN 0.530 nan 8.210 nan 0.000 0.429 55 D N 3.006 123.387 120.400 -0.031 0.000 2.654 55 D HA 0.191 4.831 4.640 -0.000 0.000 0.231 55 D C -0.216 176.088 176.300 0.006 0.000 1.239 55 D CA -0.527 53.470 54.000 -0.004 0.000 0.790 55 D CB 3.111 43.905 40.800 -0.009 0.000 1.480 55 D HN 0.693 nan 8.370 nan 0.000 0.442 56 L N 2.077 123.311 121.223 0.019 0.000 2.141 56 L HA 0.052 4.392 4.340 -0.000 0.000 0.209 56 L C 1.223 178.097 176.870 0.007 0.000 1.094 56 L CA 1.399 56.250 54.840 0.019 0.000 0.763 56 L CB -0.287 41.787 42.059 0.026 0.000 0.908 56 L HN 0.786 nan 8.230 nan 0.000 0.437 57 C N -0.182 119.119 119.300 0.003 0.000 4.432 57 C HA -0.105 4.355 4.460 -0.000 0.000 0.294 57 C C 0.864 175.850 174.990 -0.007 0.000 1.398 57 C CA 0.526 59.541 59.018 -0.004 0.000 1.988 57 C CB -3.686 24.050 27.740 -0.006 0.000 1.251 57 C HN 0.733 nan 8.230 nan 0.000 0.791 58 R N -0.574 119.921 120.500 -0.008 0.000 2.686 58 R HA 0.729 5.069 4.340 -0.000 0.000 0.283 58 R C -0.425 175.857 176.300 -0.030 0.000 0.978 58 R CA -0.441 55.650 56.100 -0.015 0.000 0.897 58 R CB 0.627 30.922 30.300 -0.009 0.000 1.192 58 R HN 0.397 nan 8.270 nan 0.000 0.457 59 Q N 2.812 122.588 119.800 -0.040 0.000 2.406 59 Q HA 0.197 4.537 4.340 -0.000 0.000 0.242 59 Q C -0.457 175.498 176.000 -0.075 0.000 1.036 59 Q CA -0.064 55.699 55.803 -0.066 0.000 0.904 59 Q CB 1.013 29.715 28.738 -0.060 0.000 1.244 59 Q HN 0.743 nan 8.270 nan 0.000 0.478 63 L N 0.883 122.020 121.223 -0.144 0.000 2.333 63 L HA 0.554 4.893 4.340 -0.000 0.000 0.269 63 L C -0.518 176.198 176.870 -0.255 0.000 1.010 63 L CA -0.673 54.020 54.840 -0.245 0.000 0.818 63 L CB 1.818 43.557 42.059 -0.534 0.000 1.306 63 L HN -0.115 nan 8.230 nan 0.000 0.430 64 D N 1.877 122.188 120.400 -0.149 0.000 3.068 64 D HA 0.275 4.914 4.640 -0.000 0.000 0.327 64 D C -1.310 175.043 176.300 0.088 0.000 1.361 64 D CA 0.223 54.202 54.000 -0.034 0.000 0.877 64 D CB 0.520 41.336 40.800 0.026 0.000 1.088 64 D HN 0.388 nan 8.370 nan 0.000 0.489 65 Y N -2.308 117.972 120.300 -0.034 0.000 2.656 65 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 65 Y C -0.933 174.947 175.900 -0.033 0.000 1.179 65 Y CA -1.775 56.303 58.100 -0.037 0.000 1.050 65 Y CB 0.488 38.919 38.460 -0.049 0.000 1.308 65 Y HN -0.093 nan 8.280 nan 0.000 0.456 66 A N 2.087 124.989 122.820 0.137 0.000 2.488 66 A HA 0.510 4.830 4.320 -0.000 0.000 0.249 66 A C -0.477 177.172 177.584 0.109 0.000 1.083 66 A CA -0.161 51.911 52.037 0.059 0.000 0.768 66 A CB 0.036 19.065 19.000 0.048 0.000 1.017 66 A HN 0.759 nan 8.150 nan 0.000 0.496 67 Q N 0.788 120.596 119.800 0.013 0.000 2.418 67 Q HA 0.595 4.935 4.340 -0.000 0.000 0.276 67 Q C 0.575 176.583 176.000 0.015 0.000 1.081 67 Q CA -0.591 55.229 55.803 0.028 0.000 0.864 67 Q CB 1.302 30.011 28.738 -0.049 0.000 1.384 67 Q HN 0.883 nan 8.270 nan 0.000 0.467 68 G N 0.326 109.136 108.800 0.017 0.000 2.554 68 G HA2 0.340 4.300 3.960 -0.000 0.000 0.238 68 G HA3 0.340 4.300 3.960 -0.000 0.000 0.238 68 G C -0.402 174.496 174.900 -0.004 0.000 1.259 68 G CA -0.118 44.985 45.100 0.006 0.000 0.843 68 G HN 0.464 nan 8.290 nan 0.000 0.582 69 S N 1.508 117.204 115.700 -0.006 0.000 2.634 69 S HA 0.627 5.097 4.470 -0.000 0.000 0.296 69 S C -2.135 172.459 174.600 -0.009 0.000 1.104 69 S CA -1.377 56.818 58.200 -0.009 0.000 0.920 69 S CB 2.565 65.759 63.200 -0.009 0.000 1.111 69 S HN 0.200 nan 8.310 nan 0.000 0.493 70 P HA -0.060 nan 4.420 nan 0.000 0.218 70 P C 0.773 178.066 177.300 -0.011 0.000 1.148 70 P CA 1.256 64.349 63.100 -0.011 0.000 0.822 70 P CB 0.028 31.722 31.700 -0.010 0.000 0.784 71 E N -0.355 119.839 120.200 -0.010 0.000 2.107 71 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 71 E C 1.897 178.491 176.600 -0.010 0.000 0.982 71 E CA 1.046 57.441 56.400 -0.009 0.000 0.809 71 E CB -0.708 28.987 29.700 -0.008 0.000 0.756 71 E HN 0.408 nan 8.360 nan 0.000 0.459 72 E N -0.051 120.143 120.200 -0.010 0.000 2.107 72 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 72 E C 1.817 178.409 176.600 -0.013 0.000 0.982 72 E CA 0.348 56.741 56.400 -0.011 0.000 0.809 72 E CB -0.032 29.663 29.700 -0.010 0.000 0.756 72 E HN 0.081 nan 8.360 nan 0.000 0.459 73 L N 1.704 122.918 121.223 -0.014 0.000 2.046 73 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 73 L C 2.471 179.331 176.870 -0.016 0.000 1.077 73 L CA 2.470 57.300 54.840 -0.018 0.000 0.747 73 L CB -0.708 41.339 42.059 -0.021 0.000 0.896 73 L HN -0.010 nan 8.230 nan 0.000 0.432 74 K N -0.639 119.752 120.400 -0.014 0.000 2.103 74 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 74 K C 2.050 178.644 176.600 -0.010 0.000 1.048 74 K CA 1.782 58.062 56.287 -0.011 0.000 0.930 74 K CB -0.946 31.549 32.500 -0.010 0.000 0.716 74 K HN 0.547 nan 8.250 nan 0.000 0.444 75 E N 0.140 120.334 120.200 -0.010 0.000 2.112 75 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 75 E C 2.232 178.826 176.600 -0.010 0.000 0.979 75 E CA 1.750 58.144 56.400 -0.009 0.000 0.814 75 E CB -0.458 29.236 29.700 -0.009 0.000 0.762 75 E HN 0.504 nan 8.360 nan 0.000 0.460 76 T N 0.027 114.573 114.554 -0.013 0.000 2.699 76 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 76 T C 1.818 176.512 174.700 -0.009 0.000 1.036 76 T CA 1.530 63.621 62.100 -0.014 0.000 1.147 76 T CB -0.391 68.466 68.868 -0.019 0.000 0.862 76 T HN 0.024 nan 8.240 nan 0.000 0.446 77 V N 1.186 121.095 119.914 -0.009 0.000 2.343 77 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 77 V C 2.615 178.709 176.094 0.000 0.000 1.051 77 V CA 1.690 63.989 62.300 -0.003 0.000 1.036 77 V CB -0.515 31.305 31.823 -0.004 0.000 0.654 77 V HN 0.390 nan 8.190 nan 0.000 0.451 78 R N -0.427 120.072 120.500 -0.002 0.000 2.091 78 R HA -0.129 4.210 4.340 -0.000 0.000 0.238 78 R C 2.272 178.572 176.300 -0.000 0.000 1.136 78 R CA 1.503 57.603 56.100 -0.001 0.000 0.959 78 R CB -0.458 29.841 30.300 -0.002 0.000 0.856 78 R HN 0.414 nan 8.270 nan 0.000 0.437 79 L N 0.059 121.280 121.223 -0.002 0.000 2.083 79 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 79 L C 2.313 179.183 176.870 -0.000 0.000 1.083 79 L CA 0.920 55.759 54.840 -0.002 0.000 0.752 79 L CB -0.349 41.708 42.059 -0.004 0.000 0.899 79 L HN 0.049 nan 8.230 nan 0.000 0.433 80 V N -0.401 119.513 119.914 0.000 0.000 2.379 80 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 80 V C 2.281 178.377 176.094 0.003 0.000 1.044 80 V CA 1.586 63.886 62.300 0.001 0.000 1.036 80 V CB -0.403 31.421 31.823 0.003 0.000 0.664 80 V HN 0.442 nan 8.190 nan 0.000 0.453 81 E N 0.057 120.260 120.200 0.006 0.000 2.150 81 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 81 E C 2.176 178.779 176.600 0.004 0.000 0.985 81 E CA 1.040 57.445 56.400 0.008 0.000 0.814 81 E CB -0.100 29.607 29.700 0.011 0.000 0.752 81 E HN 0.722 nan 8.360 nan 0.000 0.466 82 E N 1.005 121.207 120.200 0.003 0.000 2.333 82 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 82 E C 1.439 178.040 176.600 0.001 0.000 1.007 82 E CA 0.708 57.109 56.400 0.002 0.000 0.845 82 E CB 0.199 29.900 29.700 0.001 0.000 0.766 82 E HN 0.148 nan 8.360 nan 0.000 0.507 83 Q N -0.521 119.279 119.800 0.000 0.000 2.320 83 Q HA 0.092 4.432 4.340 -0.000 0.000 0.201 83 Q C 0.977 176.975 176.000 -0.004 0.000 0.910 83 Q CA 0.700 56.502 55.803 -0.001 0.000 0.946 83 Q CB 1.114 29.851 28.738 -0.002 0.000 1.062 83 Q HN 0.480 nan 8.270 nan 0.000 0.503 84 G N 1.650 110.448 108.800 -0.002 0.000 2.143 84 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 84 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 84 G C 0.118 175.013 174.900 -0.007 0.000 0.991 84 G CA 0.089 45.187 45.100 -0.003 0.000 0.689 84 G HN 0.110 nan 8.290 nan 0.000 0.522 85 R N -0.198 120.296 120.500 -0.010 0.000 2.596 85 R HA 0.748 5.088 4.340 -0.000 0.000 0.267 85 R C 0.888 177.186 176.300 -0.003 0.000 1.026 85 R CA -1.118 54.968 56.100 -0.024 0.000 1.087 85 R CB 0.442 30.720 30.300 -0.035 0.000 1.132 85 R HN 0.374 nan 8.270 nan 0.000 0.531 86 R N 0.747 121.241 120.500 -0.010 0.000 2.457 86 R HA 0.542 4.882 4.340 -0.000 0.000 0.284 86 R C -0.240 176.144 176.300 0.140 0.000 1.024 86 R CA -0.532 55.619 56.100 0.086 0.000 1.025 86 R CB 1.095 31.489 30.300 0.157 0.000 1.063 86 R HN 0.518 nan 8.270 nan 0.000 0.493 87 I N 2.372 123.070 120.570 0.214 0.000 2.722 87 I HA 0.398 4.568 4.170 -0.000 0.000 0.295 87 I C -1.406 174.803 176.117 0.155 0.000 1.161 87 I CA -0.859 60.557 61.300 0.193 0.000 1.032 87 I CB 1.904 39.947 38.000 0.072 0.000 1.244 87 I HN 0.547 nan 8.210 nan 0.000 0.421 88 I N 7.094 127.736 120.570 0.119 0.000 2.382 88 I HA 0.623 4.792 4.170 -0.000 0.000 0.286 88 I C -0.235 175.860 176.117 -0.037 0.000 1.002 88 I CA -0.319 60.963 61.300 -0.029 0.000 1.135 88 I CB 1.754 39.666 38.000 -0.146 0.000 1.288 88 I HN 0.637 nan 8.210 nan 0.000 0.448 89 A N 7.491 130.284 122.820 -0.046 0.000 2.343 89 A HA 0.926 5.245 4.320 -0.000 0.000 0.316 89 A C -0.662 176.889 177.584 -0.056 0.000 1.104 89 A CA -0.686 51.316 52.037 -0.059 0.000 0.768 89 A CB 1.204 20.179 19.000 -0.042 0.000 1.213 89 A HN 0.598 nan 8.150 nan 0.000 0.456 90 R N 1.614 122.075 120.500 -0.064 0.000 2.698 90 R HA 0.314 4.654 4.340 -0.000 0.000 0.275 90 R C -0.960 175.319 176.300 -0.035 0.000 1.001 90 R CA -0.851 55.223 56.100 -0.044 0.000 0.896 90 R CB 1.518 31.796 30.300 -0.036 0.000 1.218 90 R HN 0.852 nan 8.270 nan 0.000 0.462 91 Q N 1.460 121.248 119.800 -0.021 0.000 2.263 91 Q HA 0.363 4.703 4.340 -0.000 0.000 0.289 91 Q C -1.068 174.932 176.000 0.001 0.000 1.061 91 Q CA 0.576 56.373 55.803 -0.009 0.000 0.927 91 Q CB 0.796 29.531 28.738 -0.006 0.000 1.154 91 Q HN 0.698 nan 8.270 nan 0.000 0.378 92 A N 4.023 126.851 122.820 0.013 0.000 2.612 92 A HA 0.419 4.739 4.320 -0.000 0.000 0.293 92 A C -1.660 175.953 177.584 0.047 0.000 1.075 92 A CA -0.734 51.323 52.037 0.033 0.000 0.680 92 A CB 1.655 20.688 19.000 0.054 0.000 1.279 92 A HN 0.629 nan 8.150 nan 0.000 0.411 93 D N 1.254 121.689 120.400 0.058 0.000 2.453 93 D HA 0.372 5.012 4.640 -0.000 0.000 0.238 93 D C 1.310 177.676 176.300 0.109 0.000 1.088 93 D CA 0.147 54.192 54.000 0.075 0.000 0.854 93 D CB 1.673 42.511 40.800 0.063 0.000 1.076 93 D HN 0.696 nan 8.370 nan 0.000 0.533 94 V N 3.052 123.048 119.914 0.137 0.000 2.720 94 V HA -0.145 3.975 4.120 -0.000 0.000 0.256 94 V C 1.831 178.100 176.094 0.293 0.000 1.082 94 V CA 1.092 63.506 62.300 0.190 0.000 1.101 94 V CB -0.639 31.293 31.823 0.180 0.000 0.693 94 V HN 0.405 nan 8.190 nan 0.000 0.479 95 R N 1.015 121.653 120.500 0.230 0.000 2.285 95 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 95 R C 0.577 177.089 176.300 0.353 0.000 1.068 95 R CA 1.052 57.313 56.100 0.269 0.000 1.004 95 R CB -0.187 30.210 30.300 0.162 0.000 0.873 95 R HN 0.607 nan 8.270 nan 0.000 0.467 96 D N 0.188 120.706 120.400 0.196 0.000 2.469 96 D HA 0.015 4.655 4.640 -0.000 0.000 0.251 96 D C 0.455 176.643 176.300 -0.187 0.000 1.173 96 D CA -0.378 53.638 54.000 0.026 0.000 0.882 96 D CB 1.572 42.393 40.800 0.034 0.000 1.129 96 D HN -0.136 nan 8.370 nan 0.000 0.549 97 L N 4.926 125.841 121.223 -0.512 0.000 2.046 97 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 97 L C 2.077 178.795 176.870 -0.254 0.000 1.077 97 L CA 2.409 56.900 54.840 -0.582 0.000 0.747 97 L CB -0.469 41.182 42.059 -0.680 0.000 0.896 97 L HN 0.516 nan 8.230 nan 0.000 0.432 98 A N -1.587 121.138 122.820 -0.157 0.000 1.930 98 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 98 A C 2.528 180.074 177.584 -0.064 0.000 1.175 98 A CA 1.756 53.737 52.037 -0.092 0.000 0.627 98 A CB -1.029 17.938 19.000 -0.056 0.000 0.815 98 A HN 0.576 nan 8.150 nan 0.000 0.443 99 S N -0.223 115.447 115.700 -0.050 0.000 2.368 99 S HA -0.107 4.362 4.470 -0.000 0.000 0.225 99 S C 1.964 176.566 174.600 0.003 0.000 1.030 99 S CA 1.446 59.637 58.200 -0.014 0.000 0.999 99 S CB -0.513 62.691 63.200 0.005 0.000 0.844 99 S HN 0.491 nan 8.310 nan 0.000 0.459 100 L N 0.810 122.026 121.223 -0.011 0.000 2.056 100 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 100 L C 3.003 179.862 176.870 -0.018 0.000 1.078 100 L CA 1.479 56.334 54.840 0.024 0.000 0.749 100 L CB -0.716 41.331 42.059 -0.021 0.000 0.901 100 L HN 0.433 nan 8.230 nan 0.000 0.433 101 Q N -0.044 119.711 119.800 -0.076 0.000 2.096 101 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 101 Q C 2.464 178.440 176.000 -0.040 0.000 0.982 101 Q CA 1.631 57.386 55.803 -0.081 0.000 0.850 101 Q CB -0.324 28.358 28.738 -0.093 0.000 0.901 101 Q HN 0.563 nan 8.270 nan 0.000 0.422 102 A N 0.500 123.305 122.820 -0.024 0.000 1.892 102 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 102 A C 2.360 179.948 177.584 0.007 0.000 1.188 102 A CA 1.747 53.777 52.037 -0.012 0.000 0.631 102 A CB -0.861 18.133 19.000 -0.010 0.000 0.822 102 A HN 0.229 nan 8.150 nan 0.000 0.447 103 V N -0.543 119.398 119.914 0.045 0.000 2.358 103 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 103 V C 2.569 178.739 176.094 0.126 0.000 1.047 103 V CA 1.853 64.209 62.300 0.093 0.000 1.035 103 V CB -0.778 31.139 31.823 0.156 0.000 0.658 103 V HN 0.369 nan 8.190 nan 0.000 0.452 104 V N 0.417 120.398 119.914 0.111 0.000 2.332 104 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 104 V C 2.285 178.384 176.094 0.008 0.000 1.055 104 V CA 2.325 64.650 62.300 0.042 0.000 1.038 104 V CB -0.742 31.018 31.823 -0.106 0.000 0.651 104 V HN 0.561 nan 8.190 nan 0.000 0.450 105 D N -0.518 119.874 120.400 -0.013 0.000 2.117 105 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 105 D C 2.211 178.492 176.300 -0.032 0.000 0.987 105 D CA 1.253 55.238 54.000 -0.025 0.000 0.829 105 D CB -0.196 40.587 40.800 -0.029 0.000 0.961 105 D HN 0.513 nan 8.370 nan 0.000 0.460 106 E N 0.170 120.349 120.200 -0.035 0.000 2.051 106 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 106 E C 2.030 178.559 176.600 -0.119 0.000 0.991 106 E CA 0.977 57.334 56.400 -0.071 0.000 0.799 106 E CB -0.005 29.653 29.700 -0.069 0.000 0.748 106 E HN 0.184 nan 8.360 nan 0.000 0.449 107 A N 1.068 123.841 122.820 -0.080 0.000 1.883 107 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 107 A C 2.204 179.751 177.584 -0.061 0.000 1.186 107 A CA 1.332 53.311 52.037 -0.097 0.000 0.624 107 A CB -0.753 18.312 19.000 0.108 0.000 0.822 107 A HN 0.245 nan 8.150 nan 0.000 0.444 108 L N -0.944 120.271 121.223 -0.013 0.000 2.093 108 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 108 L C 3.097 179.957 176.870 -0.017 0.000 1.085 108 L CA 0.905 55.746 54.840 0.002 0.000 0.755 108 L CB -0.622 41.439 42.059 0.004 0.000 0.904 108 L HN 0.444 nan 8.230 nan 0.000 0.435 109 A N 0.378 123.171 122.820 -0.045 0.000 1.908 109 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 109 A C 2.254 179.795 177.584 -0.072 0.000 1.181 109 A CA 2.253 54.259 52.037 -0.051 0.000 0.627 109 A CB -0.448 18.516 19.000 -0.060 0.000 0.818 109 A HN 0.515 nan 8.150 nan 0.000 0.445 110 E N -2.300 117.806 120.200 -0.155 0.000 2.102 110 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 110 E C 1.220 177.781 176.600 -0.065 0.000 0.971 110 E CA 0.855 57.125 56.400 -0.216 0.000 0.821 110 E CB -0.125 29.286 29.700 -0.481 0.000 0.777 110 E HN 0.451 nan 8.360 nan 0.000 0.460 111 F N -0.807 119.087 119.950 -0.092 0.000 2.717 111 F HA 0.430 4.956 4.527 -0.000 0.000 0.297 111 F C 1.793 177.427 175.800 -0.277 0.000 1.113 111 F CA 0.494 58.387 58.000 -0.178 0.000 1.319 111 F CB 0.865 39.739 39.000 -0.210 0.000 1.097 111 F HN 0.285 nan 8.300 nan 0.000 0.595 112 G N 0.247 109.062 108.800 0.025 0.000 2.320 112 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 112 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 112 G C 0.014 174.983 174.900 0.116 0.000 1.033 112 G CA 0.456 45.598 45.100 0.069 0.000 0.620 112 G HN 0.652 nan 8.290 nan 0.000 0.517 113 H N -1.789 117.335 119.070 0.091 0.000 3.068 113 H HA 0.713 5.269 4.556 -0.000 0.000 0.342 113 H C -1.052 174.319 175.328 0.071 0.000 1.284 113 H CA -1.249 54.829 56.048 0.051 0.000 1.181 113 H CB 0.802 30.576 29.762 0.020 0.000 1.898 113 H HN 0.293 nan 8.280 nan 0.000 0.540 114 I N 2.006 122.659 120.570 0.138 0.000 2.389 114 I HA 0.197 4.367 4.170 -0.000 0.000 0.288 114 I C -0.269 175.908 176.117 0.100 0.000 0.999 114 I CA -0.414 60.950 61.300 0.107 0.000 1.129 114 I CB 1.706 39.751 38.000 0.075 0.000 1.288 114 I HN 0.756 nan 8.210 nan 0.000 0.444 115 D N 6.078 126.540 120.400 0.104 0.000 2.422 115 D HA 0.292 4.931 4.640 -0.000 0.000 0.218 115 D C 0.343 176.654 176.300 0.017 0.000 1.047 115 D CA 0.895 54.931 54.000 0.060 0.000 0.885 115 D CB 1.453 42.292 40.800 0.066 0.000 1.035 115 D HN 0.298 nan 8.370 nan 0.000 0.502 116 I N 1.461 122.045 120.570 0.023 0.000 2.533 116 I HA 0.236 4.405 4.170 -0.000 0.000 0.290 116 I C -1.342 174.784 176.117 0.015 0.000 1.056 116 I CA -0.999 60.299 61.300 -0.003 0.000 1.057 116 I CB 2.964 40.957 38.000 -0.012 0.000 1.240 116 I HN -0.224 nan 8.210 nan 0.000 0.423 117 L N 8.115 129.317 121.223 -0.034 0.000 2.349 117 L HA 0.624 4.963 4.340 -0.000 0.000 0.278 117 L C -1.143 175.671 176.870 -0.093 0.000 0.996 117 L CA -0.431 54.391 54.840 -0.029 0.000 0.825 117 L CB 1.698 43.684 42.059 -0.122 0.000 1.243 117 L HN 0.322 nan 8.230 nan 0.000 0.412 118 V N 4.068 123.963 119.914 -0.032 0.000 2.334 118 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 118 V C 0.221 176.297 176.094 -0.031 0.000 1.016 118 V CA -0.412 61.826 62.300 -0.104 0.000 0.832 118 V CB 1.181 32.905 31.823 -0.165 0.000 0.999 118 V HN 0.841 nan 8.190 nan 0.000 0.439 119 S N 4.955 120.605 115.700 -0.083 0.000 2.404 119 S HA 0.392 4.862 4.470 -0.000 0.000 0.309 119 S C -0.167 174.490 174.600 0.094 0.000 1.076 119 S CA -0.494 57.720 58.200 0.024 0.000 1.095 119 S CB 0.041 63.234 63.200 -0.010 0.000 0.972 119 S HN 0.840 nan 8.310 nan 0.000 0.484 120 N N 2.761 121.540 118.700 0.132 0.000 2.502 120 N HA 0.290 5.030 4.740 -0.000 0.000 0.280 120 N C 1.277 176.881 175.510 0.158 0.000 1.223 120 N CA -0.555 52.601 53.050 0.176 0.000 0.966 120 N CB 1.001 39.629 38.487 0.234 0.000 1.203 120 N HN 0.268 nan 8.380 nan 0.000 0.565 121 V N 0.877 120.882 119.914 0.151 0.000 2.428 121 V HA -0.132 3.988 4.120 -0.000 0.000 0.255 121 V C 1.290 177.471 176.094 0.145 0.000 1.080 121 V CA 2.462 64.841 62.300 0.133 0.000 1.083 121 V CB -1.623 30.253 31.823 0.089 0.000 0.665 121 V HN 1.039 nan 8.190 nan 0.000 0.461 122 G N -0.047 108.835 108.800 0.137 0.000 2.525 122 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.248 122 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.248 122 G C -0.276 174.715 174.900 0.153 0.000 1.238 122 G CA 0.184 45.370 45.100 0.144 0.000 0.926 122 G HN 1.501 nan 8.290 nan 0.000 0.574 123 I N -2.379 118.285 120.570 0.157 0.000 2.994 123 I HA 0.882 5.052 4.170 -0.000 0.000 0.306 123 I C -0.099 176.040 176.117 0.037 0.000 1.195 123 I CA -0.331 61.057 61.300 0.146 0.000 1.001 123 I CB 2.334 40.405 38.000 0.118 0.000 1.244 123 I HN 1.636 nan 8.210 nan 0.000 0.437 124 S N 1.945 117.617 115.700 -0.046 0.000 2.596 124 S HA 0.834 5.304 4.470 -0.000 0.000 0.270 124 S C -1.210 173.346 174.600 -0.074 0.000 1.155 124 S CA -0.731 57.308 58.200 -0.268 0.000 0.827 124 S CB 1.975 64.647 63.200 -0.879 0.000 1.130 124 S HN 1.073 nan 8.310 nan 0.000 0.467 125 N N -0.327 118.334 118.700 -0.065 0.000 3.277 125 N HA 0.579 5.319 4.740 -0.000 0.000 0.278 125 N C -2.044 173.534 175.510 0.114 0.000 1.544 125 N CA -0.812 52.268 53.050 0.049 0.000 0.869 125 N CB 0.421 38.955 38.487 0.078 0.000 1.584 125 N HN 0.597 nan 8.380 nan 0.000 0.564 126 Q N -1.406 118.429 119.800 0.059 0.000 2.348 126 Q HA 0.900 5.240 4.340 -0.000 0.000 0.271 126 Q C -0.654 175.322 176.000 -0.039 0.000 1.067 126 Q CA -0.382 55.432 55.803 0.019 0.000 0.839 126 Q CB 2.304 31.009 28.738 -0.055 0.000 1.354 126 Q HN 1.041 nan 8.270 nan 0.000 0.447 127 G N 0.575 109.341 108.800 -0.057 0.000 2.386 127 G HA2 0.168 4.128 3.960 -0.000 0.000 0.302 127 G HA3 0.168 4.128 3.960 -0.000 0.000 0.302 127 G C -1.399 173.470 174.900 -0.052 0.000 1.629 127 G CA -0.928 44.125 45.100 -0.077 0.000 0.917 127 G HN 0.424 nan 8.290 nan 0.000 0.676 128 E N 0.103 120.292 120.200 -0.019 0.000 2.408 128 E HA 0.255 4.605 4.350 -0.000 0.000 0.259 128 E C 1.510 178.133 176.600 0.039 0.000 1.110 128 E CA -0.396 56.012 56.400 0.015 0.000 0.929 128 E CB 1.766 31.476 29.700 0.016 0.000 0.971 128 E HN 0.219 nan 8.360 nan 0.000 0.438 129 V N 2.222 122.182 119.914 0.076 0.000 2.278 129 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 129 V C 2.168 178.311 176.094 0.083 0.000 1.062 129 V CA 2.334 64.705 62.300 0.118 0.000 1.038 129 V CB -0.709 31.177 31.823 0.105 0.000 0.646 129 V HN 0.714 nan 8.190 nan 0.000 0.447 130 V N -2.926 117.016 119.914 0.047 0.000 2.970 130 V HA -0.042 4.078 4.120 -0.000 0.000 0.260 130 V C 1.774 177.883 176.094 0.025 0.000 1.100 130 V CA 2.061 64.379 62.300 0.030 0.000 1.122 130 V CB -0.053 31.782 31.823 0.019 0.000 0.721 130 V HN 0.473 nan 8.190 nan 0.000 0.483 131 S N -0.459 115.256 115.700 0.024 0.000 2.520 131 S HA 0.448 4.918 4.470 -0.000 0.000 0.219 131 S C 0.679 175.284 174.600 0.008 0.000 1.028 131 S CA -0.440 57.767 58.200 0.011 0.000 0.921 131 S CB 0.005 63.205 63.200 -0.000 0.000 0.844 131 S HN 0.464 nan 8.310 nan 0.000 0.495 132 L N 2.973 124.206 121.223 0.016 0.000 2.516 132 L HA 0.089 4.429 4.340 -0.000 0.000 0.288 132 L C 1.063 177.975 176.870 0.071 0.000 1.246 132 L CA 0.091 54.930 54.840 -0.002 0.000 0.844 132 L CB 0.211 42.291 42.059 0.035 0.000 1.106 132 L HN 0.251 nan 8.230 nan 0.000 0.509 133 T N -3.018 111.575 114.554 0.064 0.000 2.952 133 T HA 0.197 4.547 4.350 -0.000 0.000 0.286 133 T C 0.661 175.466 174.700 0.175 0.000 1.024 133 T CA -0.928 61.226 62.100 0.091 0.000 1.029 133 T CB 1.574 70.473 68.868 0.051 0.000 1.094 133 T HN 0.490 nan 8.240 nan 0.000 0.515 134 D N 0.086 120.562 120.400 0.125 0.000 2.158 134 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 134 D C 1.918 178.318 176.300 0.166 0.000 0.995 134 D CA 1.467 55.550 54.000 0.139 0.000 0.846 134 D CB -0.156 40.685 40.800 0.068 0.000 0.941 134 D HN 0.683 nan 8.370 nan 0.000 0.456 135 Q N 0.809 120.678 119.800 0.115 0.000 2.096 135 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 135 Q C 2.053 178.127 176.000 0.124 0.000 0.982 135 Q CA 1.510 57.374 55.803 0.101 0.000 0.850 135 Q CB -0.160 28.617 28.738 0.065 0.000 0.901 135 Q HN 0.353 nan 8.270 nan 0.000 0.422 136 Q N -1.505 118.365 119.800 0.118 0.000 2.050 136 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 136 Q C 1.824 177.929 176.000 0.176 0.000 0.980 136 Q CA 1.672 57.535 55.803 0.101 0.000 0.840 136 Q CB -0.315 28.384 28.738 -0.066 0.000 0.898 136 Q HN 0.486 nan 8.270 nan 0.000 0.424 137 W N 0.158 121.525 121.300 0.111 0.000 2.355 137 W HA -0.177 4.483 4.660 -0.000 0.000 0.309 137 W C 2.891 179.477 176.519 0.112 0.000 1.206 137 W CA 1.472 58.900 57.345 0.138 0.000 1.284 137 W CB -0.592 28.911 29.460 0.071 0.000 1.145 137 W HN 0.088 nan 8.180 nan 0.000 0.502 138 S N 0.073 115.956 115.700 0.306 0.000 2.348 138 S HA -0.216 4.254 4.470 -0.000 0.000 0.221 138 S C 1.595 176.285 174.600 0.151 0.000 1.033 138 S CA 2.040 60.358 58.200 0.197 0.000 1.010 138 S CB -0.594 62.692 63.200 0.143 0.000 0.891 138 S HN 0.112 nan 8.310 nan 0.000 0.442 139 D N 0.891 121.371 120.400 0.132 0.000 2.084 139 D HA -0.054 4.586 4.640 -0.000 0.000 0.194 139 D C 1.926 178.281 176.300 0.091 0.000 0.990 139 D CA 1.065 55.125 54.000 0.100 0.000 0.826 139 D CB -0.522 40.328 40.800 0.084 0.000 0.971 139 D HN 0.362 nan 8.370 nan 0.000 0.453 140 I N 0.718 121.341 120.570 0.089 0.000 2.226 140 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 140 I C 2.433 178.582 176.117 0.054 0.000 1.100 140 I CA 0.833 62.154 61.300 0.035 0.000 1.374 140 I CB -0.365 37.581 38.000 -0.090 0.000 1.057 140 I HN 0.010 nan 8.210 nan 0.000 0.413 141 L N -0.881 120.398 121.223 0.093 0.000 2.093 141 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 141 L C 2.503 179.421 176.870 0.080 0.000 1.085 141 L CA 1.036 55.935 54.840 0.100 0.000 0.755 141 L CB -0.564 41.591 42.059 0.159 0.000 0.904 141 L HN 0.248 nan 8.230 nan 0.000 0.435 142 Q N -0.145 119.707 119.800 0.087 0.000 2.084 142 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 142 Q C 2.042 178.085 176.000 0.072 0.000 0.978 142 Q CA 2.346 58.194 55.803 0.076 0.000 0.844 142 Q CB -0.163 28.629 28.738 0.090 0.000 0.898 142 Q HN 0.326 nan 8.270 nan 0.000 0.426 143 T N 0.466 115.069 114.554 0.082 0.000 2.852 143 T HA 0.014 4.364 4.350 -0.000 0.000 0.256 143 T C 1.307 176.064 174.700 0.095 0.000 1.038 143 T CA 1.117 63.272 62.100 0.091 0.000 1.141 143 T CB -0.160 68.763 68.868 0.092 0.000 0.869 143 T HN 0.291 nan 8.240 nan 0.000 0.439 144 N N 0.789 119.541 118.700 0.086 0.000 2.300 144 N HA 0.094 4.834 4.740 -0.000 0.000 0.179 144 N C 1.457 177.013 175.510 0.077 0.000 1.016 144 N CA 0.511 53.612 53.050 0.085 0.000 0.876 144 N CB -0.138 38.387 38.487 0.063 0.000 0.979 144 N HN 0.197 nan 8.380 nan 0.000 0.432 145 L N 0.069 121.331 121.223 0.065 0.000 2.453 145 L HA 0.377 4.717 4.340 -0.000 0.000 0.190 145 L C 1.738 178.660 176.870 0.087 0.000 1.093 145 L CA 0.712 55.588 54.840 0.061 0.000 0.834 145 L CB -0.584 41.495 42.059 0.033 0.000 1.090 145 L HN -0.089 nan 8.230 nan 0.000 0.489 146 I N 0.256 120.853 120.570 0.045 0.000 2.264 146 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 146 I C 2.349 178.412 176.117 -0.089 0.000 1.111 146 I CA 1.452 62.748 61.300 -0.005 0.000 1.382 146 I CB -0.888 37.066 38.000 -0.076 0.000 1.060 146 I HN 0.463 nan 8.210 nan 0.000 0.418 147 G N 0.387 109.185 108.800 -0.003 0.000 2.422 147 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 147 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 147 G C 1.842 176.830 174.900 0.147 0.000 1.146 147 G CA 0.832 45.980 45.100 0.080 0.000 0.769 147 G HN 0.500 nan 8.290 nan 0.000 0.547 148 A N 0.022 122.953 122.820 0.184 0.000 1.897 148 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 148 A C 2.140 179.908 177.584 0.306 0.000 1.181 148 A CA 1.554 53.752 52.037 0.268 0.000 0.620 148 A CB -0.749 18.447 19.000 0.327 0.000 0.821 148 A HN 0.559 nan 8.150 nan 0.000 0.443 149 W N 0.629 121.997 121.300 0.112 0.000 2.358 149 W HA -0.204 4.456 4.660 -0.000 0.000 0.303 149 W C 2.057 178.663 176.519 0.146 0.000 1.208 149 W CA 2.061 59.471 57.345 0.108 0.000 1.274 149 W CB -0.722 28.757 29.460 0.032 0.000 1.138 149 W HN 0.592 nan 8.180 nan 0.000 0.515 150 H N -0.655 118.282 119.070 -0.222 0.000 2.352 150 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 150 H C 2.340 177.459 175.328 -0.348 0.000 1.097 150 H CA 1.302 57.087 56.048 -0.438 0.000 1.311 150 H CB -0.334 29.349 29.762 -0.131 0.000 1.377 150 H HN 0.248 nan 8.280 nan 0.000 0.504 151 A N 0.427 123.220 122.820 -0.046 0.000 1.877 151 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 151 A C 2.592 180.035 177.584 -0.235 0.000 1.186 151 A CA 1.438 53.395 52.037 -0.132 0.000 0.620 151 A CB -1.033 17.960 19.000 -0.012 0.000 0.822 151 A HN 0.525 nan 8.150 nan 0.000 0.443 152 C N -1.179 118.022 119.300 -0.165 0.000 2.413 152 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 152 C C 2.784 177.631 174.990 -0.237 0.000 1.228 152 C CA 1.448 60.378 59.018 -0.147 0.000 1.731 152 C CB -1.249 26.507 27.740 0.027 0.000 2.042 152 C HN 0.738 nan 8.230 nan 0.000 0.468 153 R N 1.646 121.880 120.500 -0.443 0.000 2.103 153 R HA -0.117 4.222 4.340 -0.000 0.000 0.242 153 R C 2.034 178.154 176.300 -0.301 0.000 1.142 153 R CA 2.225 58.058 56.100 -0.446 0.000 0.960 153 R CB -0.675 29.135 30.300 -0.815 0.000 0.858 153 R HN 0.495 nan 8.270 nan 0.000 0.439 154 A N -0.936 121.691 122.820 -0.320 0.000 1.930 154 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 154 A C 2.189 179.608 177.584 -0.274 0.000 1.176 154 A CA 1.442 53.307 52.037 -0.286 0.000 0.632 154 A CB -0.148 18.659 19.000 -0.321 0.000 0.819 154 A HN 0.191 nan 8.150 nan 0.000 0.445 155 V N -0.456 119.274 119.914 -0.307 0.000 2.685 155 V HA -0.025 4.095 4.120 -0.000 0.000 0.244 155 V C 2.396 178.389 176.094 -0.168 0.000 1.054 155 V CA 0.981 63.112 62.300 -0.281 0.000 1.076 155 V CB -0.505 31.099 31.823 -0.365 0.000 0.725 155 V HN 0.498 nan 8.190 nan 0.000 0.467 156 L N 0.212 121.351 121.223 -0.139 0.000 2.083 156 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 156 L C -0.108 176.713 176.870 -0.082 0.000 1.083 156 L CA 1.702 56.492 54.840 -0.084 0.000 0.752 156 L CB -1.638 40.397 42.059 -0.041 0.000 0.899 156 L HN 0.356 nan 8.230 nan 0.000 0.433 157 P HA -0.176 nan 4.420 nan 0.000 0.215 157 P C 1.816 179.070 177.300 -0.077 0.000 1.153 157 P CA 1.897 64.951 63.100 -0.076 0.000 0.853 157 P CB -0.039 31.621 31.700 -0.067 0.000 0.788 158 S N -1.509 114.149 115.700 -0.070 0.000 2.371 158 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 158 S C 2.069 176.643 174.600 -0.043 0.000 1.029 158 S CA 0.919 59.090 58.200 -0.048 0.000 0.978 158 S CB -1.416 61.765 63.200 -0.033 0.000 0.833 158 S HN 0.012 nan 8.310 nan 0.000 0.466 159 M N 1.282 120.851 119.600 -0.051 0.000 2.080 159 M HA -0.042 4.438 4.480 -0.000 0.000 0.260 159 M C 2.023 178.277 176.300 -0.077 0.000 1.068 159 M CA 1.702 56.975 55.300 -0.044 0.000 1.109 159 M CB -0.422 32.154 32.600 -0.041 0.000 1.342 159 M HN 0.343 nan 8.290 nan 0.000 0.405 160 I N -0.107 120.386 120.570 -0.130 0.000 2.127 160 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 160 I C 2.613 178.612 176.117 -0.197 0.000 1.075 160 I CA 1.566 62.707 61.300 -0.264 0.000 1.334 160 I CB -0.773 36.993 38.000 -0.389 0.000 1.040 160 I HN 0.421 nan 8.210 nan 0.000 0.405 161 E N 1.302 121.425 120.200 -0.128 0.000 2.153 161 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 161 E C 2.231 178.798 176.600 -0.054 0.000 0.988 161 E CA 1.295 57.646 56.400 -0.082 0.000 0.811 161 E CB -0.030 29.637 29.700 -0.056 0.000 0.746 161 E HN 0.238 nan 8.360 nan 0.000 0.466 162 R N -0.151 120.322 120.500 -0.045 0.000 2.096 162 R HA -0.099 4.240 4.340 -0.000 0.000 0.235 162 R C 1.506 177.783 176.300 -0.038 0.000 1.127 162 R CA 1.840 57.924 56.100 -0.028 0.000 0.968 162 R CB -0.630 29.665 30.300 -0.009 0.000 0.861 162 R HN 0.287 nan 8.270 nan 0.000 0.440 163 G N -0.772 108.002 108.800 -0.044 0.000 2.136 163 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 163 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 163 G C 0.235 175.122 174.900 -0.021 0.000 0.989 163 G CA 0.468 45.550 45.100 -0.029 0.000 0.682 163 G HN 0.500 nan 8.290 nan 0.000 0.522 164 Q N -0.172 119.608 119.800 -0.033 0.000 2.175 164 Q HA 0.442 4.781 4.340 -0.000 0.000 0.225 164 Q C 1.395 177.377 176.000 -0.028 0.000 0.837 164 Q CA 0.178 55.957 55.803 -0.040 0.000 1.032 164 Q CB 1.084 29.777 28.738 -0.075 0.000 1.137 164 Q HN 1.594 nan 8.270 nan 0.000 0.483 165 G N 0.417 109.212 108.800 -0.008 0.000 2.697 165 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.240 165 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.240 165 G C 0.054 174.949 174.900 -0.008 0.000 1.346 165 G CA -0.480 44.622 45.100 0.003 0.000 0.887 165 G HN 0.657 nan 8.290 nan 0.000 0.569 166 G N -2.816 105.980 108.800 -0.006 0.000 2.323 166 G HA2 0.687 4.647 3.960 -0.000 0.000 0.291 166 G HA3 0.687 4.647 3.960 -0.000 0.000 0.291 166 G C -0.907 173.987 174.900 -0.011 0.000 1.278 166 G CA 0.745 45.838 45.100 -0.013 0.000 0.860 166 G HN 1.884 nan 8.290 nan 0.000 0.504 167 S N -1.187 114.500 115.700 -0.021 0.000 2.547 167 S HA 0.689 5.159 4.470 -0.000 0.000 0.281 167 S C -0.793 173.773 174.600 -0.056 0.000 1.118 167 S CA -0.516 57.668 58.200 -0.028 0.000 0.947 167 S CB 1.940 65.111 63.200 -0.048 0.000 1.053 167 S HN 1.010 nan 8.310 nan 0.000 0.482 168 V N 3.929 123.802 119.914 -0.069 0.000 2.376 168 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 168 V C -0.911 175.049 176.094 -0.222 0.000 1.015 168 V CA -0.469 61.714 62.300 -0.194 0.000 0.834 168 V CB 0.996 32.678 31.823 -0.235 0.000 1.001 168 V HN 0.786 nan 8.190 nan 0.000 0.428 169 I N 5.406 125.814 120.570 -0.269 0.000 2.354 169 I HA 0.443 4.613 4.170 -0.000 0.000 0.286 169 I C -0.636 175.336 176.117 -0.241 0.000 1.007 169 I CA -0.087 61.114 61.300 -0.165 0.000 1.167 169 I CB 1.130 39.067 38.000 -0.105 0.000 1.320 169 I HN 0.372 nan 8.210 nan 0.000 0.458 170 F N 5.800 125.751 119.950 0.001 0.000 2.424 170 F HA 0.303 4.829 4.527 -0.000 0.000 0.356 170 F C 0.397 176.199 175.800 0.004 0.000 1.110 170 F CA -0.710 57.295 58.000 0.008 0.000 1.161 170 F CB 0.918 39.923 39.000 0.009 0.000 1.115 170 F HN 0.062 nan 8.300 nan 0.000 0.507 171 V N 3.942 123.955 119.914 0.165 0.000 2.387 171 V HA 0.155 4.274 4.120 -0.000 0.000 0.260 171 V C 0.316 176.487 176.094 0.129 0.000 1.054 171 V CA 0.135 62.514 62.300 0.133 0.000 0.967 171 V CB 0.356 32.268 31.823 0.149 0.000 1.036 171 V HN 0.936 nan 8.190 nan 0.000 0.481 172 S N 3.811 119.562 115.700 0.086 0.000 3.617 172 S HA 0.785 5.255 4.470 -0.000 0.000 0.220 172 S C 0.126 174.725 174.600 -0.003 0.000 1.040 172 S CA 0.278 58.489 58.200 0.019 0.000 1.454 172 S CB 1.732 64.917 63.200 -0.025 0.000 1.045 172 S HN 0.836 nan 8.310 nan 0.000 0.658 173 S N -1.135 114.534 115.700 -0.052 0.000 2.595 173 S HA 0.339 4.808 4.470 -0.000 0.000 0.270 173 S C 0.681 175.245 174.600 -0.061 0.000 1.145 173 S CA 0.358 58.535 58.200 -0.038 0.000 0.825 173 S CB 0.586 63.763 63.200 -0.038 0.000 1.107 173 S HN 0.991 nan 8.310 nan 0.000 0.461 174 T N 0.285 114.823 114.554 -0.026 0.000 2.849 174 T HA -0.115 4.234 4.350 -0.000 0.000 0.270 174 T C 1.816 176.497 174.700 -0.032 0.000 1.066 174 T CA 1.961 64.047 62.100 -0.024 0.000 1.130 174 T CB -1.187 67.683 68.868 0.003 0.000 0.864 174 T HN 1.343 nan 8.240 nan 0.000 0.481 175 V N -0.961 118.937 119.914 -0.026 0.000 3.573 175 V HA 0.494 4.614 4.120 -0.000 0.000 0.270 175 V C 2.152 178.192 176.094 -0.090 0.000 1.221 175 V CA 0.539 62.837 62.300 -0.003 0.000 1.163 175 V CB -1.096 30.745 31.823 0.031 0.000 0.847 175 V HN 0.482 nan 8.190 nan 0.000 0.468 176 G N 0.176 108.831 108.800 -0.241 0.000 2.880 176 G HA2 0.221 4.181 3.960 -0.000 0.000 0.209 176 G HA3 0.221 4.181 3.960 -0.000 0.000 0.209 176 G C 1.045 175.439 174.900 -0.845 0.000 1.157 176 G CA 0.349 45.154 45.100 -0.492 0.000 0.779 176 G HN 0.575 nan 8.290 nan 0.000 0.539 177 L N -0.946 120.019 121.223 -0.430 0.000 2.966 177 L HA 0.500 4.840 4.340 -0.000 0.000 0.262 177 L C 1.143 177.998 176.870 -0.025 0.000 1.165 177 L CA -0.142 54.544 54.840 -0.257 0.000 0.978 177 L CB 0.367 42.349 42.059 -0.128 0.000 1.337 177 L HN 0.189 nan 8.230 nan 0.000 0.563 178 R N 0.141 120.697 120.500 0.094 0.000 2.752 178 R HA 0.772 5.111 4.340 -0.000 0.000 0.271 178 R C -0.217 176.226 176.300 0.237 0.000 1.026 178 R CA -0.109 56.090 56.100 0.165 0.000 0.901 178 R CB -0.013 30.343 30.300 0.093 0.000 1.243 178 R HN -0.029 nan 8.270 nan 0.000 0.463 179 G N -0.902 107.990 108.800 0.152 0.000 2.562 179 G HA2 0.647 4.607 3.960 -0.000 0.000 0.275 179 G HA3 0.647 4.607 3.960 -0.000 0.000 0.275 179 G C -0.044 174.938 174.900 0.138 0.000 1.196 179 G CA 0.258 45.431 45.100 0.121 0.000 0.908 179 G HN 1.796 nan 8.290 nan 0.000 0.524 180 A N 1.752 124.655 122.820 0.139 0.000 2.651 180 A HA 0.666 4.985 4.320 -0.000 0.000 0.290 180 A C -2.538 175.138 177.584 0.154 0.000 1.185 180 A CA -1.171 50.971 52.037 0.175 0.000 0.746 180 A CB 1.390 20.517 19.000 0.211 0.000 1.213 180 A HN 0.507 nan 8.150 nan 0.000 0.429 181 P HA 0.298 nan 4.420 nan 0.000 0.268 181 P C 1.019 178.366 177.300 0.078 0.000 1.205 181 P CA 1.643 64.807 63.100 0.107 0.000 0.771 181 P CB 1.082 32.844 31.700 0.103 0.000 0.858 182 G N 2.647 111.478 108.800 0.051 0.000 2.184 182 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 182 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 182 G C 0.325 175.251 174.900 0.043 0.000 0.975 182 G CA 0.142 45.246 45.100 0.006 0.000 0.642 182 G HN 0.612 nan 8.290 nan 0.000 0.536 183 Q N -0.374 119.496 119.800 0.117 0.000 2.063 183 Q HA 0.251 4.591 4.340 -0.000 0.000 0.258 183 Q C 1.729 177.863 176.000 0.223 0.000 0.855 183 Q CA 0.530 56.456 55.803 0.205 0.000 1.057 183 Q CB 0.664 29.519 28.738 0.195 0.000 1.267 183 Q HN 0.617 nan 8.270 nan 0.000 0.419 184 S N 0.230 116.046 115.700 0.193 0.000 2.382 184 S HA -0.241 4.229 4.470 -0.000 0.000 0.228 184 S C 1.920 176.518 174.600 -0.004 0.000 1.027 184 S CA 1.699 59.982 58.200 0.139 0.000 0.991 184 S CB -0.446 62.878 63.200 0.207 0.000 0.823 184 S HN 0.656 nan 8.310 nan 0.000 0.469 185 H N 0.414 119.130 119.070 -0.589 0.000 2.353 185 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 185 H C 2.062 177.130 175.328 -0.434 0.000 1.090 185 H CA 1.688 57.015 56.048 -1.201 0.000 1.327 185 H CB -1.527 27.201 29.762 -1.724 0.000 1.383 185 H HN 0.546 nan 8.280 nan 0.000 0.508 186 Y N 2.117 121.999 120.300 -0.696 0.000 2.145 186 Y HA -0.035 4.515 4.550 -0.000 0.000 0.286 186 Y C 2.975 178.781 175.900 -0.157 0.000 1.145 186 Y CA 1.864 59.694 58.100 -0.449 0.000 1.148 186 Y CB -0.836 37.377 38.460 -0.411 0.000 0.981 186 Y HN 0.311 nan 8.280 nan 0.000 0.507 187 A N 0.448 123.198 122.820 -0.115 0.000 1.933 187 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 187 A C 2.435 180.042 177.584 0.039 0.000 1.175 187 A CA 1.949 53.966 52.037 -0.033 0.000 0.628 187 A CB -1.489 17.557 19.000 0.078 0.000 0.814 187 A HN 0.600 nan 8.150 nan 0.000 0.444 188 A N 0.223 123.036 122.820 -0.010 0.000 1.933 188 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 188 A C 2.534 180.147 177.584 0.048 0.000 1.175 188 A CA 2.348 54.421 52.037 0.061 0.000 0.628 188 A CB -0.924 18.215 19.000 0.232 0.000 0.814 188 A HN 1.006 nan 8.150 nan 0.000 0.444 189 S N -0.508 115.162 115.700 -0.048 0.000 2.368 189 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 189 S C 1.878 176.424 174.600 -0.089 0.000 1.029 189 S CA 1.369 59.536 58.200 -0.056 0.000 0.988 189 S CB -0.206 62.940 63.200 -0.091 0.000 0.838 189 S HN 0.410 nan 8.310 nan 0.000 0.462 190 K N 0.719 121.013 120.400 -0.178 0.000 2.116 190 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 190 K C 2.026 178.544 176.600 -0.138 0.000 1.052 190 K CA 1.285 57.452 56.287 -0.199 0.000 0.952 190 K CB -0.921 31.371 32.500 -0.347 0.000 0.729 190 K HN 0.567 nan 8.250 nan 0.000 0.446 191 H N 0.099 119.092 119.070 -0.129 0.000 2.353 191 H HA -0.097 4.458 4.556 -0.000 0.000 0.298 191 H C 2.067 177.343 175.328 -0.088 0.000 1.103 191 H CA 1.947 57.944 56.048 -0.085 0.000 1.293 191 H CB -0.465 29.269 29.762 -0.046 0.000 1.372 191 H HN 0.379 nan 8.280 nan 0.000 0.501 192 G N -0.339 108.487 108.800 0.043 0.000 2.408 192 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 192 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 192 G C 1.846 176.690 174.900 -0.094 0.000 1.150 192 G CA 1.008 46.101 45.100 -0.012 0.000 0.776 192 G HN 0.308 nan 8.290 nan 0.000 0.542 193 V N 0.594 120.429 119.914 -0.130 0.000 2.407 193 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 193 V C 3.021 178.901 176.094 -0.356 0.000 1.055 193 V CA 1.853 63.999 62.300 -0.256 0.000 1.049 193 V CB -0.307 31.408 31.823 -0.179 0.000 0.662 193 V HN 0.314 nan 8.190 nan 0.000 0.455 194 Q N 0.225 119.883 119.800 -0.237 0.000 2.084 194 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 194 Q C 2.431 178.319 176.000 -0.186 0.000 0.978 194 Q CA 1.886 57.559 55.803 -0.217 0.000 0.844 194 Q CB -0.992 27.639 28.738 -0.180 0.000 0.898 194 Q HN 0.668 nan 8.270 nan 0.000 0.426 195 G N 1.257 109.976 108.800 -0.136 0.000 2.418 195 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.217 195 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.217 195 G C 1.514 176.339 174.900 -0.125 0.000 1.158 195 G CA 0.873 45.914 45.100 -0.098 0.000 0.771 195 G HN 0.337 nan 8.290 nan 0.000 0.545 196 L N 0.328 121.445 121.223 -0.177 0.000 2.012 196 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 196 L C 2.610 179.343 176.870 -0.227 0.000 1.073 196 L CA 2.077 56.810 54.840 -0.178 0.000 0.748 196 L CB -0.394 41.547 42.059 -0.197 0.000 0.891 196 L HN 0.221 nan 8.230 nan 0.000 0.431 197 M N -0.793 118.535 119.600 -0.454 0.000 2.065 197 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 197 M C 2.308 178.549 176.300 -0.098 0.000 1.069 197 M CA 2.177 57.279 55.300 -0.330 0.000 1.110 197 M CB -0.661 31.722 32.600 -0.361 0.000 1.328 197 M HN 0.401 nan 8.290 nan 0.000 0.405 198 L N -0.479 120.677 121.223 -0.112 0.000 2.131 198 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 198 L C 2.383 179.228 176.870 -0.041 0.000 1.092 198 L CA 1.137 55.931 54.840 -0.077 0.000 0.759 198 L CB -0.594 41.424 42.059 -0.067 0.000 0.903 198 L HN 0.310 nan 8.230 nan 0.000 0.435 199 S N 0.037 115.720 115.700 -0.029 0.000 2.357 199 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 199 S C 1.840 176.467 174.600 0.046 0.000 1.031 199 S CA 0.957 59.160 58.200 0.005 0.000 0.982 199 S CB -0.352 62.848 63.200 -0.001 0.000 0.853 199 S HN 0.245 nan 8.310 nan 0.000 0.458 200 L N 2.312 123.579 121.223 0.073 0.000 2.079 200 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 200 L C 2.329 179.281 176.870 0.136 0.000 1.081 200 L CA 1.788 56.711 54.840 0.139 0.000 0.752 200 L CB -1.092 41.101 42.059 0.223 0.000 0.896 200 L HN 0.256 nan 8.230 nan 0.000 0.433 201 A N -0.629 122.233 122.820 0.070 0.000 1.940 201 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 201 A C 2.130 179.826 177.584 0.186 0.000 1.176 201 A CA 1.935 53.976 52.037 0.008 0.000 0.631 201 A CB -0.759 18.039 19.000 -0.337 0.000 0.814 201 A HN 0.664 nan 8.150 nan 0.000 0.446 202 N N -0.573 118.185 118.700 0.096 0.000 2.354 202 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 202 N C 1.494 177.053 175.510 0.081 0.000 1.021 202 N CA 1.202 54.305 53.050 0.089 0.000 0.887 202 N CB -0.071 38.443 38.487 0.045 0.000 0.974 202 N HN 0.677 nan 8.380 nan 0.000 0.437 203 E N 0.205 120.463 120.200 0.096 0.000 2.122 203 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 203 E C 1.724 178.379 176.600 0.092 0.000 0.977 203 E CA 0.801 57.255 56.400 0.089 0.000 0.820 203 E CB 0.363 30.129 29.700 0.110 0.000 0.770 203 E HN 0.223 nan 8.360 nan 0.000 0.462 204 V N -3.325 116.672 119.914 0.138 0.000 3.477 204 V HA 0.380 4.500 4.120 -0.000 0.000 0.297 204 V C 1.812 177.955 176.094 0.082 0.000 1.433 204 V CA 0.479 62.881 62.300 0.169 0.000 1.052 204 V CB 0.190 32.155 31.823 0.236 0.000 0.895 204 V HN 0.160 nan 8.190 nan 0.000 0.438 205 G N 2.940 111.784 108.800 0.074 0.000 2.513 205 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 205 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 205 G C 1.603 176.400 174.900 -0.172 0.000 1.160 205 G CA 1.631 46.641 45.100 -0.150 0.000 0.767 205 G HN 0.779 nan 8.290 nan 0.000 0.571 206 R N -0.524 119.868 120.500 -0.181 0.000 2.170 206 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 206 R C 1.579 177.716 176.300 -0.271 0.000 1.145 206 R CA 1.674 57.622 56.100 -0.252 0.000 0.984 206 R CB -0.689 29.425 30.300 -0.310 0.000 0.869 206 R HN 0.414 nan 8.270 nan 0.000 0.455 207 H N 0.454 119.509 119.070 -0.025 0.000 2.536 207 H HA 0.088 4.644 4.556 -0.000 0.000 0.276 207 H C 0.138 175.447 175.328 -0.032 0.000 1.019 207 H CA 0.232 56.268 56.048 -0.020 0.000 1.159 207 H CB -0.079 29.680 29.762 -0.006 0.000 1.373 207 H HN 0.303 nan 8.280 nan 0.000 0.584 208 N N 0.606 119.312 118.700 0.010 0.000 2.725 208 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 208 N C -0.832 174.678 175.510 0.001 0.000 1.103 208 N CA 0.219 53.258 53.050 -0.019 0.000 0.707 208 N CB -1.705 36.786 38.487 0.007 0.000 1.043 208 N HN 0.379 nan 8.380 nan 0.000 0.553 209 I N 1.024 121.612 120.570 0.030 0.000 2.304 209 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 209 I C 0.614 176.776 176.117 0.074 0.000 1.018 209 I CA -0.648 60.685 61.300 0.055 0.000 1.260 209 I CB 0.808 38.865 38.000 0.095 0.000 1.390 209 I HN -0.002 nan 8.210 nan 0.000 0.475 210 R N 4.737 125.290 120.500 0.087 0.000 2.404 210 R HA 0.644 4.984 4.340 -0.000 0.000 0.291 210 R C -1.070 175.381 176.300 0.251 0.000 1.025 210 R CA -0.424 55.820 56.100 0.240 0.000 0.991 210 R CB 1.327 31.709 30.300 0.137 0.000 1.053 210 R HN 0.331 nan 8.270 nan 0.000 0.479 211 V N 3.635 123.747 119.914 0.330 0.000 2.569 211 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 211 V C -0.686 175.448 176.094 0.068 0.000 1.044 211 V CA -0.842 61.547 62.300 0.149 0.000 0.874 211 V CB 1.693 33.608 31.823 0.153 0.000 1.002 211 V HN 0.790 nan 8.190 nan 0.000 0.424 212 N N 1.678 120.456 118.700 0.131 0.000 2.732 212 N HA 0.590 5.330 4.740 -0.000 0.000 0.259 212 N C -1.020 174.613 175.510 0.206 0.000 1.402 212 N CA -0.545 52.577 53.050 0.119 0.000 0.829 212 N CB 2.550 41.091 38.487 0.090 0.000 1.495 212 N HN 0.719 nan 8.380 nan 0.000 0.511 213 S N -1.064 114.724 115.700 0.147 0.000 2.568 213 S HA 0.754 5.224 4.470 -0.000 0.000 0.302 213 S C -0.275 174.384 174.600 0.098 0.000 1.082 213 S CA -0.665 57.625 58.200 0.151 0.000 1.009 213 S CB 1.424 64.678 63.200 0.090 0.000 1.069 213 S HN 0.403 nan 8.310 nan 0.000 0.500 214 V N -0.161 119.808 119.914 0.092 0.000 2.581 214 V HA 0.738 4.858 4.120 -0.000 0.000 0.303 214 V C -1.109 175.019 176.094 0.056 0.000 1.041 214 V CA -0.880 61.465 62.300 0.073 0.000 0.907 214 V CB 1.112 32.982 31.823 0.078 0.000 0.994 214 V HN 0.901 nan 8.190 nan 0.000 0.442 215 N N 4.455 123.178 118.700 0.037 0.000 2.762 215 N HA 0.469 5.209 4.740 -0.000 0.000 0.252 215 N C -3.033 172.487 175.510 0.015 0.000 1.269 215 N CA -1.077 51.982 53.050 0.014 0.000 0.799 215 N CB 1.670 40.151 38.487 -0.010 0.000 1.173 215 N HN 0.585 nan 8.380 nan 0.000 0.516 216 P HA 0.151 nan 4.420 nan 0.000 0.271 216 P C 0.603 177.904 177.300 0.002 0.000 1.218 216 P CA -0.007 63.103 63.100 0.017 0.000 0.780 216 P CB 1.078 32.791 31.700 0.022 0.000 0.901 217 G N 1.374 110.170 108.800 -0.007 0.000 3.086 217 G HA2 0.435 4.395 3.960 -0.000 0.000 0.159 217 G HA3 0.435 4.395 3.960 -0.000 0.000 0.159 217 G C -0.378 174.474 174.900 -0.080 0.000 1.654 217 G CA -0.218 44.865 45.100 -0.028 0.000 1.078 217 G HN 0.642 nan 8.290 nan 0.000 0.558 218 A N -0.971 121.761 122.820 -0.147 0.000 2.524 218 A HA 0.498 4.818 4.320 -0.000 0.000 0.250 218 A C -0.226 177.305 177.584 -0.088 0.000 1.078 218 A CA 0.067 51.938 52.037 -0.277 0.000 0.761 218 A CB 0.067 18.770 19.000 -0.496 0.000 1.012 218 A HN 0.658 nan 8.150 nan 0.000 0.500 219 V N 2.573 122.379 119.914 -0.180 0.000 2.864 219 V HA 0.245 4.364 4.120 -0.000 0.000 0.314 219 V C 0.381 176.230 176.094 -0.409 0.000 1.073 219 V CA -0.971 61.236 62.300 -0.156 0.000 0.956 219 V CB 2.009 33.758 31.823 -0.123 0.000 1.023 219 V HN 0.917 nan 8.190 nan 0.000 0.435 220 N N 3.359 121.798 118.700 -0.436 0.000 2.744 220 N HA 0.147 4.887 4.740 -0.000 0.000 0.290 220 N C -0.199 175.090 175.510 -0.369 0.000 1.206 220 N CA 0.200 52.866 53.050 -0.639 0.000 1.119 220 N CB -0.257 38.039 38.487 -0.318 0.000 1.449 220 N HN 0.991 nan 8.380 nan 0.000 0.514 221 T N -3.099 111.228 114.554 -0.378 0.000 2.896 221 T HA 0.530 4.880 4.350 -0.000 0.000 0.297 221 T C 1.112 175.650 174.700 -0.270 0.000 1.108 221 T CA -0.219 61.721 62.100 -0.266 0.000 1.004 221 T CB 1.078 69.811 68.868 -0.225 0.000 1.159 221 T HN 0.111 nan 8.240 nan 0.000 0.499 222 E N 0.929 121.014 120.200 -0.191 0.000 2.118 222 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 222 E C 1.901 178.344 176.600 -0.261 0.000 0.992 222 E CA 1.737 58.050 56.400 -0.146 0.000 0.804 222 E CB -0.668 29.011 29.700 -0.035 0.000 0.741 222 E HN 0.809 nan 8.360 nan 0.000 0.458 223 M N -0.238 119.097 119.600 -0.442 0.000 2.117 223 M HA 0.002 4.482 4.480 -0.000 0.000 0.262 223 M C 2.522 178.465 176.300 -0.595 0.000 1.065 223 M CA 1.903 56.650 55.300 -0.922 0.000 1.114 223 M CB -0.056 32.063 32.600 -0.802 0.000 1.361 223 M HN 0.406 nan 8.290 nan 0.000 0.408 224 A N -0.331 122.257 122.820 -0.387 0.000 2.123 224 A HA 0.129 4.449 4.320 -0.000 0.000 0.214 224 A C 1.509 178.971 177.584 -0.203 0.000 1.152 224 A CA 0.589 52.449 52.037 -0.296 0.000 0.728 224 A CB -0.218 18.593 19.000 -0.315 0.000 0.814 224 A HN 0.582 nan 8.150 nan 0.000 0.464 225 L N 0.406 121.508 121.223 -0.202 0.000 3.122 225 L HA 0.156 4.496 4.340 -0.000 0.000 0.274 225 L C -0.033 176.824 176.870 -0.022 0.000 1.222 225 L CA -0.472 54.316 54.840 -0.088 0.000 1.028 225 L CB -0.344 41.552 42.059 -0.272 0.000 1.386 225 L HN 0.465 nan 8.230 nan 0.000 0.578 226 N N -0.769 117.911 118.700 -0.032 0.000 2.479 226 N HA -0.080 4.660 4.740 -0.000 0.000 0.257 226 N C 0.826 176.367 175.510 0.052 0.000 1.232 226 N CA -0.143 52.919 53.050 0.020 0.000 0.920 226 N CB 0.788 39.315 38.487 0.067 0.000 1.105 226 N HN 0.089 nan 8.380 nan 0.000 0.444 227 E N 0.754 120.982 120.200 0.047 0.000 2.085 227 E HA -0.307 4.042 4.350 -0.000 0.000 0.194 227 E C 2.016 178.638 176.600 0.037 0.000 0.994 227 E CA 2.008 58.432 56.400 0.040 0.000 0.801 227 E CB -0.144 29.571 29.700 0.026 0.000 0.743 227 E HN 0.752 nan 8.360 nan 0.000 0.453 228 K N 0.760 121.181 120.400 0.035 0.000 2.026 228 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 228 K C 1.963 178.566 176.600 0.005 0.000 1.048 228 K CA 1.412 57.709 56.287 0.017 0.000 0.929 228 K CB -1.122 31.390 32.500 0.020 0.000 0.713 228 K HN 0.150 nan 8.250 nan 0.000 0.439 229 L N 0.753 121.992 121.223 0.025 0.000 2.012 229 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 229 L C 2.413 179.335 176.870 0.086 0.000 1.073 229 L CA 1.641 56.491 54.840 0.017 0.000 0.748 229 L CB -0.397 41.704 42.059 0.070 0.000 0.891 229 L HN 0.421 nan 8.230 nan 0.000 0.431 230 L N -0.786 120.530 121.223 0.156 0.000 2.083 230 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 230 L C 2.550 179.483 176.870 0.104 0.000 1.083 230 L CA 1.429 56.387 54.840 0.196 0.000 0.752 230 L CB -0.654 41.476 42.059 0.118 0.000 0.899 230 L HN 0.304 nan 8.230 nan 0.000 0.433 231 K N -0.443 119.976 120.400 0.031 0.000 2.217 231 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 231 K C 2.114 178.703 176.600 -0.019 0.000 1.051 231 K CA 0.963 57.248 56.287 -0.004 0.000 0.952 231 K CB -0.028 32.463 32.500 -0.014 0.000 0.736 231 K HN 0.266 nan 8.250 nan 0.000 0.453 232 M N 0.024 119.574 119.600 -0.084 0.000 2.067 232 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 232 M C 1.299 177.514 176.300 -0.140 0.000 1.069 232 M CA 1.860 57.050 55.300 -0.182 0.000 1.117 232 M CB -0.020 32.359 32.600 -0.369 0.000 1.334 232 M HN 0.026 nan 8.290 nan 0.000 0.407 233 F N 0.083 120.059 119.950 0.042 0.000 2.456 233 F HA 0.068 4.594 4.527 -0.000 0.000 0.298 233 F C 0.843 176.671 175.800 0.047 0.000 1.104 233 F CA 0.740 58.763 58.000 0.039 0.000 1.435 233 F CB -0.050 38.956 39.000 0.011 0.000 1.078 233 F HN 0.076 nan 8.300 nan 0.000 0.546 234 L N 1.243 122.575 121.223 0.181 0.000 2.783 234 L HA 0.236 4.576 4.340 -0.000 0.000 0.265 234 L C -1.669 175.185 176.870 -0.026 0.000 1.398 234 L CA -1.004 53.894 54.840 0.096 0.000 0.802 234 L CB 0.966 42.997 42.059 -0.047 0.000 1.126 234 L HN -0.215 nan 8.230 nan 0.000 0.529 235 P HA -0.176 nan 4.420 nan 0.000 0.221 235 P C 1.290 178.637 177.300 0.079 0.000 1.150 235 P CA 1.264 64.413 63.100 0.081 0.000 0.800 235 P CB -0.068 31.692 31.700 0.100 0.000 0.787 236 H N -0.373 118.706 119.070 0.014 0.000 2.456 236 H HA 0.032 4.588 4.556 -0.000 0.000 0.296 236 H C 0.836 176.170 175.328 0.010 0.000 1.079 236 H CA 0.255 56.310 56.048 0.011 0.000 1.322 236 H CB -1.335 28.433 29.762 0.010 0.000 1.388 236 H HN 0.140 nan 8.280 nan 0.000 0.538 237 L N 1.589 122.539 121.223 -0.454 0.000 2.371 237 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 237 L C 1.858 178.653 176.870 -0.125 0.000 1.124 237 L CA -0.024 54.642 54.840 -0.290 0.000 0.816 237 L CB 1.533 43.384 42.059 -0.347 0.000 1.129 237 L HN 0.226 nan 8.230 nan 0.000 0.448 238 E N 2.155 122.313 120.200 -0.070 0.000 2.076 238 E HA -0.053 4.296 4.350 -0.000 0.000 0.190 238 E C 0.051 176.632 176.600 -0.033 0.000 0.979 238 E CA 0.769 57.147 56.400 -0.037 0.000 0.807 238 E CB 0.451 30.139 29.700 -0.019 0.000 0.761 238 E HN 0.568 nan 8.360 nan 0.000 0.454 239 N N 1.434 120.114 118.700 -0.035 0.000 2.707 239 N HA 0.223 4.963 4.740 -0.000 0.000 0.249 239 N C -2.793 172.702 175.510 -0.025 0.000 1.299 239 N CA -1.040 51.996 53.050 -0.022 0.000 0.769 239 N CB 1.788 40.269 38.487 -0.010 0.000 1.236 239 N HN 0.025 nan 8.380 nan 0.000 0.524 240 P HA 0.024 nan 4.420 nan 0.000 0.264 240 P C 0.477 177.778 177.300 0.002 0.000 1.193 240 P CA 0.204 63.285 63.100 -0.032 0.000 0.763 240 P CB 0.526 32.205 31.700 -0.035 0.000 0.810 241 T N -0.315 114.245 114.554 0.010 0.000 2.897 241 T HA 0.315 4.665 4.350 -0.000 0.000 0.278 241 T C 1.270 176.011 174.700 0.069 0.000 0.981 241 T CA -0.783 61.337 62.100 0.034 0.000 0.973 241 T CB 1.093 69.980 68.868 0.031 0.000 1.092 241 T HN 0.302 nan 8.240 nan 0.000 0.543 242 R N 0.079 120.636 120.500 0.095 0.000 2.105 242 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 242 R C 1.839 178.270 176.300 0.220 0.000 1.135 242 R CA 1.690 57.896 56.100 0.177 0.000 0.967 242 R CB -0.312 30.087 30.300 0.164 0.000 0.861 242 R HN 0.728 nan 8.270 nan 0.000 0.442 243 E N 0.565 120.839 120.200 0.123 0.000 2.107 243 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 243 E C 1.535 178.164 176.600 0.048 0.000 0.982 243 E CA 1.331 57.778 56.400 0.079 0.000 0.809 243 E CB -0.121 29.605 29.700 0.043 0.000 0.756 243 E HN 0.377 nan 8.360 nan 0.000 0.459 244 D N 0.380 120.802 120.400 0.036 0.000 2.144 244 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 244 D C 1.800 178.088 176.300 -0.020 0.000 0.984 244 D CA 1.386 55.384 54.000 -0.002 0.000 0.834 244 D CB -0.194 40.594 40.800 -0.020 0.000 0.955 244 D HN 0.206 nan 8.370 nan 0.000 0.465 245 A N 1.487 124.346 122.820 0.065 0.000 1.877 245 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 245 A C 2.408 180.106 177.584 0.190 0.000 1.186 245 A CA 2.307 54.415 52.037 0.117 0.000 0.620 245 A CB -0.827 18.404 19.000 0.385 0.000 0.822 245 A HN 0.234 nan 8.150 nan 0.000 0.443 246 A N -0.216 122.721 122.820 0.195 0.000 1.892 246 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 246 A C 1.935 179.442 177.584 -0.127 0.000 1.188 246 A CA 1.968 53.913 52.037 -0.154 0.000 0.631 246 A CB -0.670 18.199 19.000 -0.218 0.000 0.822 246 A HN 0.658 nan 8.150 nan 0.000 0.447 247 E N -1.074 119.076 120.200 -0.084 0.000 2.106 247 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 247 E C 1.949 178.483 176.600 -0.109 0.000 0.984 247 E CA 1.117 57.466 56.400 -0.084 0.000 0.806 247 E CB -0.195 29.472 29.700 -0.055 0.000 0.750 247 E HN 0.561 nan 8.360 nan 0.000 0.458 248 L N -0.107 121.005 121.223 -0.186 0.000 2.007 248 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 248 L C 1.856 178.583 176.870 -0.240 0.000 1.073 248 L CA 1.695 56.358 54.840 -0.294 0.000 0.744 248 L CB -0.382 41.336 42.059 -0.568 0.000 0.898 248 L HN -0.007 nan 8.230 nan 0.000 0.435 249 F N -0.321 119.610 119.950 -0.032 0.000 2.325 249 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 249 F C 2.654 178.413 175.800 -0.068 0.000 1.090 249 F CA 1.048 59.029 58.000 -0.032 0.000 1.392 249 F CB -1.387 37.675 39.000 0.104 0.000 1.053 249 F HN 0.039 nan 8.300 nan 0.000 0.521 250 S N -0.276 115.443 115.700 0.032 0.000 2.420 250 S HA -0.262 4.208 4.470 -0.000 0.000 0.237 250 S C 1.906 176.493 174.600 -0.021 0.000 1.023 250 S CA 1.284 59.458 58.200 -0.044 0.000 0.991 250 S CB -0.419 62.722 63.200 -0.099 0.000 0.792 250 S HN 0.524 nan 8.310 nan 0.000 0.488 251 Q N 0.064 119.856 119.800 -0.013 0.000 2.297 251 Q HA 0.102 4.442 4.340 -0.000 0.000 0.204 251 Q C 1.850 177.855 176.000 0.008 0.000 0.962 251 Q CA 0.684 56.480 55.803 -0.012 0.000 0.879 251 Q CB -0.163 28.561 28.738 -0.023 0.000 0.947 251 Q HN 0.519 nan 8.270 nan 0.000 0.462 252 L N 0.210 121.454 121.223 0.036 0.000 2.209 252 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 252 L C 1.257 178.143 176.870 0.026 0.000 1.094 252 L CA 0.414 55.279 54.840 0.043 0.000 0.790 252 L CB -0.433 41.674 42.059 0.080 0.000 0.932 252 L HN 0.170 nan 8.230 nan 0.000 0.447 253 T N -2.147 112.418 114.554 0.019 0.000 2.909 253 T HA 0.350 4.700 4.350 -0.000 0.000 0.289 253 T C 1.070 175.766 174.700 -0.008 0.000 1.005 253 T CA -0.569 61.533 62.100 0.003 0.000 1.084 253 T CB 1.952 70.815 68.868 -0.008 0.000 0.975 253 T HN -0.007 nan 8.240 nan 0.000 0.509 254 L N 0.703 121.920 121.223 -0.009 0.000 2.168 254 L HA 0.244 4.584 4.340 -0.000 0.000 0.203 254 L C 1.107 177.965 176.870 -0.020 0.000 1.078 254 L CA 0.315 55.148 54.840 -0.013 0.000 0.780 254 L CB -0.331 41.722 42.059 -0.009 0.000 0.939 254 L HN 0.531 nan 8.230 nan 0.000 0.451 255 L N 1.571 122.780 121.223 -0.022 0.000 2.467 255 L HA 0.090 4.430 4.340 -0.000 0.000 0.270 255 L C -1.737 175.108 176.870 -0.042 0.000 1.205 255 L CA -1.352 53.471 54.840 -0.030 0.000 0.828 255 L CB -0.169 41.874 42.059 -0.028 0.000 1.101 255 L HN -0.082 nan 8.230 nan 0.000 0.479 256 P HA 0.198 nan 4.420 nan 0.000 0.225 256 P C -0.884 176.363 177.300 -0.089 0.000 1.813 256 P CA 0.157 63.219 63.100 -0.062 0.000 1.013 256 P CB -0.460 31.209 31.700 -0.052 0.000 1.961 257 I N -1.749 118.756 120.570 -0.109 0.000 2.865 257 I HA 0.573 4.743 4.170 -0.000 0.000 0.302 257 I C -2.218 173.752 176.117 -0.245 0.000 1.140 257 I CA -3.138 58.061 61.300 -0.169 0.000 1.021 257 I CB 2.858 40.790 38.000 -0.113 0.000 1.233 257 I HN -0.339 nan 8.210 nan 0.000 0.427 258 P HA 0.143 nan 4.420 nan 0.000 0.234 258 P C -0.954 176.128 177.300 -0.365 0.000 1.175 258 P CA 1.020 63.730 63.100 -0.650 0.000 0.801 258 P CB 0.071 30.916 31.700 -1.426 0.000 0.891 259 W N -1.421 119.884 121.300 0.008 0.000 3.079 259 W HA 0.417 5.077 4.660 -0.000 0.000 0.329 259 W C -1.148 175.350 176.519 -0.036 0.000 1.181 259 W CA -1.537 55.783 57.345 -0.041 0.000 1.160 259 W CB -0.210 29.203 29.460 -0.078 0.000 1.423 259 W HN -0.175 nan 8.180 nan 0.000 0.566 260 V N -0.699 119.370 119.914 0.259 0.000 3.214 260 V HA 0.631 4.751 4.120 -0.000 0.000 0.306 260 V C 0.193 176.403 176.094 0.194 0.000 1.078 260 V CA -0.488 61.912 62.300 0.167 0.000 1.077 260 V CB 1.035 32.905 31.823 0.079 0.000 1.121 260 V HN 0.587 nan 8.190 nan 0.000 0.468 261 E N 2.014 122.287 120.200 0.121 0.000 2.250 261 E HA 0.365 4.715 4.350 -0.000 0.000 0.269 261 E C -1.905 174.706 176.600 0.018 0.000 1.018 261 E CA -2.242 54.200 56.400 0.070 0.000 0.873 261 E CB 1.176 30.916 29.700 0.067 0.000 1.134 261 E HN 0.540 nan 8.360 nan 0.000 0.403 262 P HA -0.136 nan 4.420 nan 0.000 0.218 262 P C 0.727 178.021 177.300 -0.009 0.000 1.148 262 P CA 1.251 64.325 63.100 -0.043 0.000 0.822 262 P CB 0.417 32.062 31.700 -0.091 0.000 0.784 263 E N -0.163 120.040 120.200 0.005 0.000 2.110 263 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 263 E C 1.823 178.449 176.600 0.043 0.000 0.988 263 E CA 1.137 57.552 56.400 0.025 0.000 0.804 263 E CB -0.786 28.927 29.700 0.022 0.000 0.745 263 E HN 0.329 nan 8.360 nan 0.000 0.458 264 D N -0.286 120.138 120.400 0.040 0.000 2.144 264 D HA -0.110 4.529 4.640 -0.000 0.000 0.200 264 D C 1.914 178.249 176.300 0.059 0.000 0.978 264 D CA 0.939 54.964 54.000 0.042 0.000 0.833 264 D CB 0.109 40.931 40.800 0.037 0.000 0.961 264 D HN 0.085 nan 8.370 nan 0.000 0.470 265 V N 1.071 121.028 119.914 0.073 0.000 2.307 265 V HA -0.184 3.935 4.120 -0.000 0.000 0.245 265 V C 2.553 178.745 176.094 0.164 0.000 1.045 265 V CA 1.412 63.780 62.300 0.113 0.000 1.024 265 V CB -0.491 31.411 31.823 0.131 0.000 0.651 265 V HN 0.105 nan 8.190 nan 0.000 0.449 266 S N 0.679 116.492 115.700 0.189 0.000 2.382 266 S HA -0.181 4.288 4.470 -0.000 0.000 0.228 266 S C 1.878 176.564 174.600 0.144 0.000 1.027 266 S CA 1.383 59.728 58.200 0.242 0.000 0.991 266 S CB -0.477 62.855 63.200 0.221 0.000 0.823 266 S HN 0.617 nan 8.310 nan 0.000 0.469 267 N N 2.265 121.030 118.700 0.108 0.000 2.104 267 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 267 N C 1.831 177.423 175.510 0.137 0.000 1.024 267 N CA 1.401 54.511 53.050 0.099 0.000 0.853 267 N CB -0.724 37.800 38.487 0.062 0.000 1.008 267 N HN 0.440 nan 8.380 nan 0.000 0.424 268 A N 0.836 123.731 122.820 0.125 0.000 1.902 268 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 268 A C 2.539 180.239 177.584 0.194 0.000 1.181 268 A CA 1.348 53.486 52.037 0.168 0.000 0.623 268 A CB -0.841 18.227 19.000 0.114 0.000 0.818 268 A HN 0.100 nan 8.150 nan 0.000 0.443 269 V N -0.085 119.894 119.914 0.109 0.000 2.287 269 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 269 V C 3.046 179.170 176.094 0.050 0.000 1.053 269 V CA 2.180 64.501 62.300 0.035 0.000 1.027 269 V CB -1.258 30.512 31.823 -0.088 0.000 0.646 269 V HN 0.623 nan 8.190 nan 0.000 0.447 270 A N -1.446 121.425 122.820 0.085 0.000 1.969 270 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 270 A C 1.929 179.575 177.584 0.104 0.000 1.169 270 A CA 1.646 53.727 52.037 0.073 0.000 0.635 270 A CB -0.810 18.239 19.000 0.082 0.000 0.810 270 A HN 0.732 nan 8.150 nan 0.000 0.445 271 W N 0.648 121.945 121.300 -0.005 0.000 2.358 271 W HA -0.119 4.541 4.660 -0.000 0.000 0.303 271 W C 1.695 178.209 176.519 -0.009 0.000 1.208 271 W CA 1.770 59.112 57.345 -0.006 0.000 1.274 271 W CB -0.327 29.132 29.460 -0.001 0.000 1.138 271 W HN 0.241 nan 8.180 nan 0.000 0.515 272 L N 0.550 121.751 121.223 -0.036 0.000 2.083 272 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 272 L C 2.582 179.310 176.870 -0.237 0.000 1.083 272 L CA 1.360 56.071 54.840 -0.214 0.000 0.752 272 L CB -1.183 40.867 42.059 -0.015 0.000 0.899 272 L HN 0.092 nan 8.230 nan 0.000 0.433 273 A N -0.553 122.181 122.820 -0.144 0.000 2.168 273 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 273 A C 1.394 178.882 177.584 -0.160 0.000 1.152 273 A CA 0.824 52.788 52.037 -0.123 0.000 0.716 273 A CB -0.428 18.529 19.000 -0.071 0.000 0.794 273 A HN 0.473 nan 8.150 nan 0.000 0.465 274 S N -0.871 114.688 115.700 -0.236 0.000 2.693 274 S HA 0.318 4.788 4.470 -0.000 0.000 0.276 274 S C 0.148 174.581 174.600 -0.278 0.000 1.192 274 S CA -0.306 57.762 58.200 -0.219 0.000 0.994 274 S CB 0.887 63.972 63.200 -0.191 0.000 1.012 274 S HN 0.219 nan 8.310 nan 0.000 0.550 275 D N 0.546 120.822 120.400 -0.208 0.000 2.310 275 D HA -0.045 4.595 4.640 -0.000 0.000 0.212 275 D C 1.518 177.663 176.300 -0.259 0.000 0.965 275 D CA 0.712 54.580 54.000 -0.220 0.000 0.879 275 D CB -0.111 40.596 40.800 -0.154 0.000 0.921 275 D HN 0.591 nan 8.370 nan 0.000 0.510 276 E N 0.376 120.426 120.200 -0.249 0.000 2.265 276 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 276 E C 1.215 177.588 176.600 -0.378 0.000 0.996 276 E CA 0.512 56.796 56.400 -0.194 0.000 0.832 276 E CB 0.089 29.790 29.700 0.001 0.000 0.756 276 E HN 0.192 nan 8.360 nan 0.000 0.491 277 A N 1.274 123.678 122.820 -0.694 0.000 2.594 277 A HA 0.098 4.417 4.320 -0.000 0.000 0.287 277 A C 1.695 179.012 177.584 -0.444 0.000 1.227 277 A CA -0.332 51.204 52.037 -0.834 0.000 0.952 277 A CB -0.233 17.884 19.000 -1.472 0.000 1.161 277 A HN 0.152 nan 8.150 nan 0.000 0.524 278 R N -1.291 118.968 120.500 -0.403 0.000 2.127 278 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 278 R C 0.282 176.472 176.300 -0.184 0.000 1.134 278 R CA 1.664 57.545 56.100 -0.366 0.000 0.975 278 R CB -0.468 29.508 30.300 -0.540 0.000 0.865 278 R HN 0.407 nan 8.270 nan 0.000 0.447 279 Y N 1.008 121.260 120.300 -0.080 0.000 2.555 279 Y HA 0.370 4.919 4.550 -0.000 0.000 0.259 279 Y C 0.236 176.139 175.900 0.006 0.000 1.179 279 Y CA -1.852 56.225 58.100 -0.038 0.000 1.230 279 Y CB 0.428 38.876 38.460 -0.021 0.000 1.146 279 Y HN -0.072 nan 8.280 nan 0.000 0.526 280 I N 1.326 121.960 120.570 0.106 0.000 2.452 280 I HA 0.104 4.274 4.170 -0.000 0.000 0.287 280 I C -0.205 176.019 176.117 0.179 0.000 1.079 280 I CA 0.158 61.528 61.300 0.116 0.000 1.387 280 I CB -0.404 37.623 38.000 0.046 0.000 1.404 280 I HN 0.199 nan 8.210 nan 0.000 0.522 281 H N 3.773 122.880 119.070 0.062 0.000 3.042 281 H HA 0.513 5.068 4.556 -0.000 0.000 0.345 281 H C 0.487 175.849 175.328 0.056 0.000 1.052 281 H CA 0.249 56.330 56.048 0.056 0.000 1.311 281 H CB 1.526 31.319 29.762 0.050 0.000 1.810 281 H HN 0.737 nan 8.280 nan 0.000 0.505 282 G N 2.480 111.121 108.800 -0.264 0.000 2.141 282 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.242 282 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.242 282 G C 0.229 175.097 174.900 -0.053 0.000 0.982 282 G CA 0.170 45.154 45.100 -0.194 0.000 0.662 282 G HN 0.986 nan 8.290 nan 0.000 0.527 283 A N -0.224 122.596 122.820 0.000 0.000 2.310 283 A HA 0.916 5.235 4.320 -0.000 0.000 0.299 283 A C 0.513 178.119 177.584 0.036 0.000 1.147 283 A CA 0.609 52.668 52.037 0.036 0.000 0.818 283 A CB 1.238 20.287 19.000 0.082 0.000 1.096 283 A HN 2.022 nan 8.150 nan 0.000 0.495 284 A N 2.945 125.781 122.820 0.026 0.000 2.328 284 A HA 0.608 4.928 4.320 -0.000 0.000 0.318 284 A C -0.467 177.135 177.584 0.030 0.000 1.347 284 A CA -0.288 51.761 52.037 0.020 0.000 0.842 284 A CB -0.151 18.839 19.000 -0.016 0.000 1.148 284 A HN 0.698 nan 8.150 nan 0.000 0.499 285 I N 5.102 125.703 120.570 0.050 0.000 2.297 285 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 285 I C -2.069 174.068 176.117 0.034 0.000 1.033 285 I CA -2.121 59.211 61.300 0.052 0.000 1.253 285 I CB 1.849 39.902 38.000 0.089 0.000 1.396 285 I HN 0.419 nan 8.210 nan 0.000 0.476 286 P HA 0.096 nan 4.420 nan 0.000 0.276 286 P C -0.501 176.806 177.300 0.012 0.000 1.230 286 P CA -0.129 62.977 63.100 0.010 0.000 0.776 286 P CB 1.390 33.092 31.700 0.003 0.000 0.888 287 V N 3.899 123.822 119.914 0.016 0.000 2.266 287 V HA 0.193 4.313 4.120 -0.000 0.000 0.266 287 V C 0.263 176.366 176.094 0.015 0.000 1.036 287 V CA -0.057 62.253 62.300 0.017 0.000 0.828 287 V CB 0.474 32.315 31.823 0.031 0.000 1.081 287 V HN 0.687 nan 8.190 nan 0.000 0.449 288 D N 1.455 121.861 120.400 0.009 0.000 2.567 288 D HA 0.124 4.764 4.640 -0.000 0.000 0.268 288 D C 1.262 177.567 176.300 0.008 0.000 1.448 288 D CA 0.330 54.335 54.000 0.009 0.000 0.811 288 D CB 0.282 41.085 40.800 0.005 0.000 1.192 288 D HN 0.576 nan 8.370 nan 0.000 0.488 289 G N 0.615 109.417 108.800 0.004 0.000 2.337 289 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.290 289 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.290 289 G C 1.277 176.174 174.900 -0.005 0.000 1.003 289 G CA 1.013 46.111 45.100 -0.004 0.000 0.825 289 G HN 1.524 nan 8.290 nan 0.000 0.509 290 G N -1.918 106.881 108.800 -0.003 0.000 2.176 290 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.232 290 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.232 290 G C 1.026 175.928 174.900 0.004 0.000 0.986 290 G CA 1.139 46.238 45.100 -0.002 0.000 0.643 290 G HN 0.826 nan 8.290 nan 0.000 0.522 291 Q N -0.217 119.587 119.800 0.007 0.000 2.096 291 Q HA -0.041 4.299 4.340 -0.000 0.000 0.208 291 Q C 2.646 178.655 176.000 0.015 0.000 0.993 291 Q CA 1.793 57.604 55.803 0.014 0.000 0.862 291 Q CB -0.190 28.557 28.738 0.015 0.000 0.915 291 Q HN 0.660 nan 8.270 nan 0.000 0.416 292 L N -0.366 120.864 121.223 0.011 0.000 2.275 292 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 292 L C 2.110 178.987 176.870 0.012 0.000 1.119 292 L CA 0.613 55.460 54.840 0.012 0.000 0.790 292 L CB -0.263 41.800 42.059 0.006 0.000 0.919 292 L HN 0.189 nan 8.230 nan 0.000 0.443 293 A N -0.508 122.317 122.820 0.008 0.000 2.218 293 A HA -0.020 4.300 4.320 -0.000 0.000 0.209 293 A C 1.290 178.879 177.584 0.008 0.000 1.168 293 A CA -0.211 51.831 52.037 0.007 0.000 0.804 293 A CB -0.245 18.757 19.000 0.003 0.000 0.834 293 A HN 0.248 nan 8.150 nan 0.000 0.482 294 R N 0.891 121.397 120.500 0.010 0.000 2.484 294 R HA 0.363 4.703 4.340 -0.000 0.000 0.293 294 R C 0.511 176.818 176.300 0.012 0.000 1.023 294 R CA 0.314 56.420 56.100 0.010 0.000 1.037 294 R CB 0.281 30.588 30.300 0.012 0.000 0.951 294 R HN 0.324 nan 8.270 nan 0.000 0.418 295 A N 0.000 122.825 122.820 0.009 0.000 2.254 295 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 295 A CA 0.000 52.043 52.037 0.010 0.000 0.836 295 A CB 0.000 19.004 19.000 0.007 0.000 0.831 295 A HN 0.000 nan 8.150 nan 0.000 0.486