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 1pzo_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.282 175.328 -0.076 0.000 0.993 26 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 26 H CB 0.000 29.694 29.762 -0.114 0.000 1.292 27 P HA -0.118 nan 4.420 nan 0.000 0.220 27 P C 1.011 178.296 177.300 -0.025 0.000 1.148 27 P CA 0.925 63.945 63.100 -0.133 0.000 0.803 27 P CB 0.449 32.033 31.700 -0.193 0.000 0.782 28 E N -0.270 119.991 120.200 0.102 0.000 2.160 28 E HA -0.110 4.262 4.350 0.037 0.000 0.195 28 E C 1.861 178.468 176.600 0.012 0.000 0.991 28 E CA 1.327 57.747 56.400 0.033 0.000 0.810 28 E CB -1.048 28.571 29.700 -0.134 0.000 0.742 28 E HN 0.313 nan 8.360 nan 0.000 0.466 29 T N 1.707 116.280 114.554 0.031 0.000 2.821 29 T HA -0.035 4.337 4.350 0.037 0.000 0.267 29 T C 2.077 176.675 174.700 -0.170 0.000 1.046 29 T CA 0.532 62.608 62.100 -0.040 0.000 1.139 29 T CB -0.108 68.772 68.868 0.020 0.000 0.871 29 T HN 0.113 nan 8.240 nan 0.000 0.454 30 L N 0.871 122.032 121.223 -0.102 0.000 2.191 30 L HA -0.061 4.301 4.340 0.037 0.000 0.212 30 L C 2.572 179.366 176.870 -0.126 0.000 1.103 30 L CA 0.586 55.355 54.840 -0.118 0.000 0.769 30 L CB -0.749 41.352 42.059 0.070 0.000 0.908 30 L HN 0.155 nan 8.230 nan 0.000 0.438 31 V N -0.132 119.741 119.914 -0.068 0.000 2.332 31 V HA -0.276 3.866 4.120 0.037 0.000 0.248 31 V C 2.581 178.608 176.094 -0.111 0.000 1.055 31 V CA 1.586 63.851 62.300 -0.057 0.000 1.038 31 V CB -0.509 31.300 31.823 -0.023 0.000 0.651 31 V HN 0.411 nan 8.190 nan 0.000 0.450 32 K N -0.014 120.304 120.400 -0.136 0.000 2.097 32 K HA -0.066 4.276 4.320 0.037 0.000 0.206 32 K C 2.087 178.538 176.600 -0.247 0.000 1.049 32 K CA 1.057 57.248 56.287 -0.159 0.000 0.933 32 K CB -0.950 31.464 32.500 -0.142 0.000 0.717 32 K HN 0.427 nan 8.250 nan 0.000 0.442 33 V N 2.142 121.820 119.914 -0.395 0.000 2.343 33 V HA -0.184 3.959 4.120 0.037 0.000 0.247 33 V C 2.585 178.331 176.094 -0.579 0.000 1.051 33 V CA 1.521 63.471 62.300 -0.582 0.000 1.036 33 V CB -0.376 30.914 31.823 -0.889 0.000 0.654 33 V HN 0.305 nan 8.190 nan 0.000 0.451 34 K N 0.008 120.116 120.400 -0.488 0.000 2.057 34 K HA -0.205 4.137 4.320 0.037 0.000 0.206 34 K C 1.849 178.393 176.600 -0.093 0.000 1.050 34 K CA 1.678 57.845 56.287 -0.200 0.000 0.935 34 K CB -0.452 32.051 32.500 0.005 0.000 0.715 34 K HN 0.423 nan 8.250 nan 0.000 0.439 35 D N 0.671 121.011 120.400 -0.099 0.000 2.133 35 D HA -0.179 4.483 4.640 0.037 0.000 0.195 35 D C 1.736 177.998 176.300 -0.064 0.000 0.997 35 D CA 1.551 55.513 54.000 -0.063 0.000 0.840 35 D CB -0.163 40.598 40.800 -0.065 0.000 0.947 35 D HN 0.327 nan 8.370 nan 0.000 0.452 36 A N 1.039 123.796 122.820 -0.105 0.000 1.877 36 A HA -0.206 4.136 4.320 0.037 0.000 0.216 36 A C 2.078 179.638 177.584 -0.040 0.000 1.186 36 A CA 1.482 53.470 52.037 -0.082 0.000 0.620 36 A CB -0.531 18.395 19.000 -0.124 0.000 0.822 36 A HN 0.204 nan 8.150 nan 0.000 0.443 37 E N -0.156 120.020 120.200 -0.039 0.000 2.130 37 E HA -0.230 4.142 4.350 0.037 0.000 0.196 37 E C 1.493 178.117 176.600 0.039 0.000 0.998 37 E CA 1.375 57.798 56.400 0.037 0.000 0.806 37 E CB -0.267 29.499 29.700 0.110 0.000 0.738 37 E HN 0.563 nan 8.360 nan 0.000 0.459 38 D N 0.499 120.912 120.400 0.022 0.000 2.084 38 D HA -0.143 4.520 4.640 0.037 0.000 0.194 38 D C 1.955 178.264 176.300 0.015 0.000 0.990 38 D CA 1.166 55.179 54.000 0.022 0.000 0.826 38 D CB -0.197 40.611 40.800 0.013 0.000 0.971 38 D HN 0.112 nan 8.370 nan 0.000 0.453 39 Q N -0.515 119.287 119.800 0.004 0.000 2.269 39 Q HA 0.148 4.510 4.340 0.037 0.000 0.201 39 Q C 2.120 178.124 176.000 0.007 0.000 0.946 39 Q CA 0.406 56.209 55.803 0.001 0.000 0.877 39 Q CB 0.252 28.984 28.738 -0.009 0.000 0.963 39 Q HN 0.254 nan 8.270 nan 0.000 0.472 40 L N -1.489 119.741 121.223 0.012 0.000 2.446 40 L HA 0.212 4.574 4.340 0.037 0.000 0.219 40 L C 0.958 177.848 176.870 0.032 0.000 1.116 40 L CA 0.363 55.215 54.840 0.021 0.000 0.844 40 L CB -0.151 41.922 42.059 0.025 0.000 0.970 40 L HN 0.355 nan 8.230 nan 0.000 0.457 41 G N 1.135 109.956 108.800 0.036 0.000 2.295 41 G HA2 -0.113 3.869 3.960 0.037 0.000 0.287 41 G HA3 -0.113 3.869 3.960 0.037 0.000 0.287 41 G C 0.035 174.967 174.900 0.054 0.000 1.055 41 G CA 0.339 45.463 45.100 0.041 0.000 0.922 41 G HN 0.609 nan 8.290 nan 0.000 0.503 42 A N -1.010 121.853 122.820 0.072 0.000 2.609 42 A HA 0.876 5.218 4.320 0.037 0.000 0.291 42 A C 0.031 177.701 177.584 0.143 0.000 1.096 42 A CA -0.475 51.620 52.037 0.097 0.000 0.684 42 A CB 1.026 20.084 19.000 0.097 0.000 1.282 42 A HN 0.647 nan 8.150 nan 0.000 0.412 43 R N 0.182 120.793 120.500 0.185 0.000 2.442 43 R HA 0.499 4.861 4.340 0.037 0.000 0.291 43 R C -1.142 175.406 176.300 0.414 0.000 1.069 43 R CA 0.159 56.432 56.100 0.289 0.000 1.022 43 R CB 0.560 31.002 30.300 0.238 0.000 0.976 43 R HN 0.475 nan 8.270 nan 0.000 0.443 44 V N 3.022 123.177 119.914 0.400 0.000 2.540 44 V HA 0.540 4.682 4.120 0.037 0.000 0.302 44 V C 0.362 176.660 176.094 0.340 0.000 1.035 44 V CA -0.775 61.677 62.300 0.253 0.000 0.873 44 V CB 1.963 33.821 31.823 0.058 0.000 0.992 44 V HN 0.944 nan 8.190 nan 0.000 0.428 45 G N 2.581 111.335 108.800 -0.077 0.000 2.416 45 G HA2 0.654 4.637 3.960 0.037 0.000 0.329 45 G HA3 0.654 4.637 3.960 0.037 0.000 0.329 45 G C -1.926 173.021 174.900 0.078 0.000 1.173 45 G CA -0.494 44.628 45.100 0.036 0.000 0.929 45 G HN 0.648 nan 8.290 nan 0.000 0.475 46 Y N 1.346 121.691 120.300 0.074 0.000 2.482 46 Y HA 0.695 5.265 4.550 0.033 0.000 0.334 46 Y C -1.426 174.516 175.900 0.070 0.000 1.091 46 Y CA -1.195 56.921 58.100 0.026 0.000 1.027 46 Y CB 1.766 40.231 38.460 0.009 0.000 1.306 46 Y HN 0.615 nan 8.280 nan 0.000 0.446 47 I N 4.750 124.923 120.570 -0.662 0.000 2.827 47 I HA 0.402 4.594 4.170 0.037 0.000 0.298 47 I C -1.691 174.042 176.117 -0.640 0.000 1.235 47 I CA -0.593 60.412 61.300 -0.492 0.000 1.021 47 I CB 2.347 40.247 38.000 -0.166 0.000 1.259 47 I HN 0.756 nan 8.210 nan 0.000 0.427 48 E N 5.977 125.941 120.200 -0.394 0.000 2.187 48 E HA 0.556 4.928 4.350 0.037 0.000 0.268 48 E C -1.615 174.906 176.600 -0.133 0.000 0.896 48 E CA -0.767 55.493 56.400 -0.232 0.000 0.766 48 E CB 2.856 32.471 29.700 -0.142 0.000 1.142 48 E HN 0.200 nan 8.360 nan 0.000 0.408 49 L N 2.525 123.686 121.223 -0.103 0.000 2.385 49 L HA 0.251 4.613 4.340 0.037 0.000 0.273 49 L C -0.842 175.986 176.870 -0.071 0.000 0.990 49 L CA -0.626 54.170 54.840 -0.074 0.000 0.821 49 L CB 1.871 43.898 42.059 -0.053 0.000 1.279 49 L HN 0.475 nan 8.230 nan 0.000 0.412 50 D N 1.884 122.239 120.400 -0.074 0.000 2.450 50 D HA 0.016 4.678 4.640 0.037 0.000 0.247 50 D C 0.991 177.263 176.300 -0.046 0.000 1.162 50 D CA 0.115 54.072 54.000 -0.071 0.000 0.879 50 D CB 0.889 41.649 40.800 -0.067 0.000 1.163 50 D HN 0.472 nan 8.370 nan 0.000 0.472 51 L N 4.665 125.868 121.223 -0.034 0.000 2.109 51 L HA 0.010 4.373 4.340 0.037 0.000 0.207 51 L C 1.583 178.433 176.870 -0.033 0.000 1.086 51 L CA 1.657 56.481 54.840 -0.026 0.000 0.760 51 L CB -1.003 41.044 42.059 -0.019 0.000 0.910 51 L HN 0.626 nan 8.230 nan 0.000 0.437 52 N N -1.069 117.609 118.700 -0.037 0.000 2.080 52 N HA -0.206 4.556 4.740 0.037 0.000 0.189 52 N C 1.817 177.307 175.510 -0.034 0.000 1.036 52 N CA 1.787 54.816 53.050 -0.037 0.000 0.846 52 N CB -0.068 38.397 38.487 -0.036 0.000 1.015 52 N HN 0.520 nan 8.380 nan 0.000 0.423 53 S N -2.159 113.520 115.700 -0.035 0.000 2.502 53 S HA 0.287 4.779 4.470 0.037 0.000 0.215 53 S C 1.516 176.096 174.600 -0.034 0.000 1.009 53 S CA 0.512 58.692 58.200 -0.033 0.000 0.908 53 S CB 0.329 63.509 63.200 -0.033 0.000 0.801 53 S HN 0.564 nan 8.310 nan 0.000 0.505 54 G N 1.617 110.396 108.800 -0.035 0.000 2.179 54 G HA2 -0.322 3.660 3.960 0.037 0.000 0.260 54 G HA3 -0.322 3.660 3.960 0.037 0.000 0.260 54 G C 0.010 174.887 174.900 -0.038 0.000 0.977 54 G CA 0.437 45.516 45.100 -0.035 0.000 0.641 54 G HN 0.780 nan 8.290 nan 0.000 0.533 55 K N 0.510 120.886 120.400 -0.040 0.000 2.436 55 K HA 0.386 4.728 4.320 0.037 0.000 0.275 55 K C 0.718 177.291 176.600 -0.044 0.000 0.999 55 K CA -0.443 55.821 56.287 -0.039 0.000 0.980 55 K CB 0.092 32.568 32.500 -0.040 0.000 0.919 55 K HN 0.265 nan 8.250 nan 0.000 0.484 56 I N 6.588 127.135 120.570 -0.037 0.000 2.396 56 I HA -0.058 4.134 4.170 0.037 0.000 0.289 56 I C 1.097 177.192 176.117 -0.038 0.000 1.056 56 I CA -0.111 61.166 61.300 -0.038 0.000 1.365 56 I CB 0.666 38.651 38.000 -0.025 0.000 1.407 56 I HN 0.669 nan 8.210 nan 0.000 0.509 57 L N 4.555 125.748 121.223 -0.050 0.000 2.202 57 L HA 0.166 4.528 4.340 0.037 0.000 0.205 57 L C 0.542 177.408 176.870 -0.007 0.000 1.083 57 L CA 0.835 55.649 54.840 -0.045 0.000 0.790 57 L CB -0.101 41.911 42.059 -0.080 0.000 0.942 57 L HN 0.566 nan 8.230 nan 0.000 0.452 58 E N -0.649 119.562 120.200 0.017 0.000 2.392 58 E HA 0.468 4.840 4.350 0.037 0.000 0.279 58 E C -1.346 175.319 176.600 0.109 0.000 0.964 58 E CA -0.434 56.025 56.400 0.098 0.000 0.777 58 E CB 2.133 31.958 29.700 0.208 0.000 1.249 58 E HN 0.037 nan 8.360 nan 0.000 0.449 59 S N 1.303 117.114 115.700 0.185 0.000 2.547 59 S HA 0.785 5.278 4.470 0.037 0.000 0.270 59 S C -1.527 173.279 174.600 0.344 0.000 1.150 59 S CA -0.859 57.464 58.200 0.203 0.000 0.850 59 S CB 0.852 64.110 63.200 0.096 0.000 1.118 59 S HN 0.394 nan 8.310 nan 0.000 0.461 60 F N 2.307 122.366 119.950 0.181 0.000 2.607 60 F HA 0.571 5.118 4.527 0.033 0.000 0.322 60 F C 0.379 176.276 175.800 0.162 0.000 1.176 60 F CA -0.524 57.571 58.000 0.159 0.000 0.977 60 F CB 1.511 40.614 39.000 0.172 0.000 1.242 60 F HN 0.908 nan 8.300 nan 0.000 0.465 61 R N 3.896 124.409 120.500 0.022 0.000 3.405 61 R HA -0.161 4.202 4.340 0.037 0.000 0.258 61 R C -2.190 174.237 176.300 0.211 0.000 1.030 61 R CA 0.612 56.786 56.100 0.124 0.000 0.691 61 R CB -1.345 29.138 30.300 0.304 0.000 1.093 61 R HN 0.470 nan 8.270 nan 0.000 0.448 62 P HA -0.152 nan 4.420 nan 0.000 0.222 62 P C 0.315 177.692 177.300 0.128 0.000 1.147 62 P CA 1.253 64.433 63.100 0.132 0.000 0.790 62 P CB 0.264 32.011 31.700 0.077 0.000 0.780 63 E N -0.680 119.584 120.200 0.107 0.000 2.558 63 E HA 0.125 4.497 4.350 0.037 0.000 0.205 63 E C 0.121 176.774 176.600 0.087 0.000 1.006 63 E CA -0.185 56.265 56.400 0.083 0.000 0.961 63 E CB 0.366 30.092 29.700 0.043 0.000 1.044 63 E HN 0.413 nan 8.360 nan 0.000 0.465 64 E N 1.081 121.368 120.200 0.145 0.000 2.319 64 E HA 0.304 4.676 4.350 0.037 0.000 0.268 64 E C -0.114 176.538 176.600 0.087 0.000 1.050 64 E CA -0.385 56.060 56.400 0.074 0.000 0.878 64 E CB 1.344 31.075 29.700 0.052 0.000 1.066 64 E HN -0.021 nan 8.360 nan 0.000 0.406 65 R N 1.309 121.749 120.500 -0.101 0.000 2.457 65 R HA 0.486 4.849 4.340 0.037 0.000 0.284 65 R C -0.839 175.296 176.300 -0.275 0.000 1.024 65 R CA -0.260 55.798 56.100 -0.070 0.000 1.025 65 R CB 0.668 30.913 30.300 -0.092 0.000 1.063 65 R HN 0.320 nan 8.270 nan 0.000 0.493 66 F N 0.858 120.709 119.950 -0.165 0.000 2.613 66 F HA 0.369 4.919 4.527 0.037 0.000 0.310 66 F C -2.158 173.470 175.800 -0.287 0.000 1.085 66 F CA -2.747 55.135 58.000 -0.197 0.000 0.945 66 F CB 1.723 40.586 39.000 -0.228 0.000 1.298 66 F HN 0.288 nan 8.300 nan 0.000 0.455 67 P HA 0.204 nan 4.420 nan 0.000 0.268 67 P C 0.468 177.706 177.300 -0.103 0.000 1.204 67 P CA 0.155 63.231 63.100 -0.040 0.000 0.768 67 P CB 0.594 32.313 31.700 0.031 0.000 0.842 68 M N 1.801 121.365 119.600 -0.061 0.000 2.288 68 M HA -0.064 4.439 4.480 0.037 0.000 0.266 68 M C 0.941 177.386 176.300 0.243 0.000 1.072 68 M CA 1.254 56.596 55.300 0.070 0.000 1.132 68 M CB -0.452 32.236 32.600 0.147 0.000 1.386 68 M HN 0.438 nan 8.290 nan 0.000 0.432 69 M N -1.388 118.319 119.600 0.177 0.000 7.319 69 M HA -0.376 4.127 4.480 0.037 0.000 0.104 69 M C 1.148 177.659 176.300 0.351 0.000 0.480 69 M CA 1.373 56.800 55.300 0.211 0.000 1.311 69 M CB -1.429 31.279 32.600 0.180 0.000 0.421 69 M HN 0.013 nan 8.290 nan 0.000 0.263 70 S N -0.204 115.652 115.700 0.261 0.000 2.507 70 S HA -0.080 4.413 4.470 0.037 0.000 0.235 70 S C 1.636 176.301 174.600 0.108 0.000 0.988 70 S CA 1.442 59.758 58.200 0.194 0.000 0.944 70 S CB -0.699 62.559 63.200 0.097 0.000 0.762 70 S HN 0.793 nan 8.310 nan 0.000 0.526 71 T N 0.514 115.183 114.554 0.190 0.000 2.881 71 T HA -0.159 4.214 4.350 0.037 0.000 0.270 71 T C 1.589 176.385 174.700 0.159 0.000 1.068 71 T CA 1.104 63.302 62.100 0.164 0.000 1.131 71 T CB -0.870 68.155 68.868 0.260 0.000 0.871 71 T HN 0.559 nan 8.240 nan 0.000 0.479 72 F N 2.013 122.014 119.950 0.085 0.000 2.307 72 F HA 0.164 4.713 4.527 0.037 0.000 0.301 72 F C 1.867 177.682 175.800 0.024 0.000 1.076 72 F CA 0.543 58.574 58.000 0.052 0.000 1.383 72 F CB -0.543 38.469 39.000 0.021 0.000 1.055 72 F HN 0.062 nan 8.300 nan 0.000 0.526 73 K N 0.632 120.542 120.400 -0.817 0.000 2.283 73 K HA -0.034 4.308 4.320 0.037 0.000 0.202 73 K C 2.001 178.387 176.600 -0.357 0.000 1.048 73 K CA 1.071 56.862 56.287 -0.827 0.000 0.948 73 K CB -0.190 31.942 32.500 -0.613 0.000 0.742 73 K HN 0.293 nan 8.250 nan 0.000 0.458 74 V N 1.637 121.450 119.914 -0.167 0.000 2.307 74 V HA -0.220 3.922 4.120 0.037 0.000 0.245 74 V C 2.084 178.187 176.094 0.013 0.000 1.045 74 V CA 1.508 63.790 62.300 -0.030 0.000 1.024 74 V CB -0.401 31.447 31.823 0.042 0.000 0.651 74 V HN 0.274 nan 8.190 nan 0.000 0.449 75 L N -0.645 120.604 121.223 0.044 0.000 2.046 75 L HA -0.196 4.166 4.340 0.037 0.000 0.208 75 L C 2.519 179.404 176.870 0.026 0.000 1.077 75 L CA 1.262 56.172 54.840 0.116 0.000 0.747 75 L CB -0.806 41.370 42.059 0.196 0.000 0.896 75 L HN 0.340 nan 8.230 nan 0.000 0.432 76 L N 0.040 121.236 121.223 -0.045 0.000 1.990 76 L HA -0.255 4.108 4.340 0.037 0.000 0.213 76 L C 2.503 179.276 176.870 -0.162 0.000 1.072 76 L CA 1.975 56.748 54.840 -0.112 0.000 0.755 76 L CB -0.728 41.202 42.059 -0.215 0.000 0.889 76 L HN 0.259 nan 8.230 nan 0.000 0.432 77 c N 0.018 118.531 118.600 -0.145 0.000 2.448 77 c HA 0.046 4.639 4.570 0.037 0.000 0.280 77 c C 2.739 176.836 174.090 0.011 0.000 1.398 77 c CA 0.312 56.590 56.329 -0.085 0.000 1.774 77 c CB -1.886 40.557 42.510 -0.112 0.000 1.888 77 c HN 0.793 nan 8.230 nan 0.000 0.519 78 G N 0.691 109.493 108.800 0.003 0.000 2.421 78 G HA2 -0.093 3.890 3.960 0.037 0.000 0.216 78 G HA3 -0.093 3.890 3.960 0.037 0.000 0.216 78 G C 1.881 176.643 174.900 -0.229 0.000 1.171 78 G CA 1.021 46.136 45.100 0.026 0.000 0.775 78 G HN 0.585 nan 8.290 nan 0.000 0.543 79 A N -0.017 122.432 122.820 -0.618 0.000 1.930 79 A HA 0.121 4.463 4.320 0.037 0.000 0.217 79 A C 2.595 179.911 177.584 -0.447 0.000 1.175 79 A CA 1.700 53.065 52.037 -1.121 0.000 0.627 79 A CB -0.545 17.805 19.000 -1.083 0.000 0.815 79 A HN 0.252 nan 8.150 nan 0.000 0.443 80 V N 0.124 119.894 119.914 -0.240 0.000 2.295 80 V HA -0.266 3.876 4.120 0.037 0.000 0.246 80 V C 2.564 178.639 176.094 -0.030 0.000 1.049 80 V CA 2.018 64.256 62.300 -0.102 0.000 1.024 80 V CB -0.728 31.059 31.823 -0.061 0.000 0.648 80 V HN 0.585 nan 8.190 nan 0.000 0.447 81 L N -0.266 120.964 121.223 0.013 0.000 2.083 81 L HA -0.176 4.186 4.340 0.037 0.000 0.209 81 L C 2.703 179.595 176.870 0.037 0.000 1.083 81 L CA 1.773 56.646 54.840 0.056 0.000 0.752 81 L CB -0.679 41.436 42.059 0.093 0.000 0.899 81 L HN 0.362 nan 8.230 nan 0.000 0.433 82 S N -0.180 115.534 115.700 0.023 0.000 2.383 82 S HA -0.200 4.292 4.470 0.037 0.000 0.229 82 S C 2.138 176.771 174.600 0.055 0.000 1.030 82 S CA 1.369 59.619 58.200 0.082 0.000 1.002 82 S CB -0.075 63.226 63.200 0.169 0.000 0.829 82 S HN 0.342 nan 8.310 nan 0.000 0.467 83 R N -0.036 120.471 120.500 0.010 0.000 2.075 83 R HA -0.001 4.361 4.340 0.037 0.000 0.232 83 R C 2.285 178.600 176.300 0.026 0.000 1.126 83 R CA 1.427 57.538 56.100 0.017 0.000 0.963 83 R CB -0.587 29.710 30.300 -0.005 0.000 0.858 83 R HN 0.306 nan 8.270 nan 0.000 0.435 84 V N 1.821 121.751 119.914 0.027 0.000 2.255 84 V HA -0.275 3.867 4.120 0.037 0.000 0.247 84 V C 1.527 177.640 176.094 0.031 0.000 1.051 84 V CA 2.082 64.401 62.300 0.031 0.000 1.018 84 V CB -0.457 31.389 31.823 0.039 0.000 0.641 84 V HN 0.274 nan 8.190 nan 0.000 0.445 85 D N 0.450 120.871 120.400 0.035 0.000 2.182 85 D HA -0.105 4.557 4.640 0.037 0.000 0.201 85 D C 1.919 178.240 176.300 0.036 0.000 0.986 85 D CA 1.593 55.614 54.000 0.035 0.000 0.847 85 D CB -0.267 40.560 40.800 0.045 0.000 0.942 85 D HN 0.493 nan 8.370 nan 0.000 0.467 86 A N -0.324 122.521 122.820 0.041 0.000 2.251 86 A HA 0.416 4.759 4.320 0.037 0.000 0.209 86 A C 1.723 179.326 177.584 0.032 0.000 1.187 86 A CA 0.838 52.899 52.037 0.040 0.000 0.823 86 A CB -0.349 18.681 19.000 0.050 0.000 0.846 86 A HN 0.212 nan 8.150 nan 0.000 0.486 87 G N -0.575 108.242 108.800 0.029 0.000 2.225 87 G HA2 -0.339 3.643 3.960 0.037 0.000 0.267 87 G HA3 -0.339 3.643 3.960 0.037 0.000 0.267 87 G C 0.547 175.462 174.900 0.026 0.000 1.024 87 G CA 0.792 45.908 45.100 0.025 0.000 0.784 87 G HN 0.633 nan 8.290 nan 0.000 0.507 88 Q N -1.065 118.751 119.800 0.027 0.000 2.392 88 Q HA 0.341 4.703 4.340 0.037 0.000 0.203 88 Q C 0.822 176.836 176.000 0.025 0.000 0.917 88 Q CA 0.940 56.759 55.803 0.027 0.000 0.939 88 Q CB 0.615 29.370 28.738 0.029 0.000 1.063 88 Q HN 0.561 nan 8.270 nan 0.000 0.516 89 E N 0.047 120.262 120.200 0.024 0.000 2.413 89 E HA 0.294 4.666 4.350 0.037 0.000 0.277 89 E C -1.775 174.842 176.600 0.027 0.000 0.958 89 E CA -0.573 55.842 56.400 0.024 0.000 0.779 89 E CB 1.461 31.172 29.700 0.020 0.000 1.278 89 E HN -0.153 nan 8.360 nan 0.000 0.456 90 Q N 1.853 121.670 119.800 0.028 0.000 2.323 90 Q HA 0.439 4.801 4.340 0.037 0.000 0.271 90 Q C 0.135 176.157 176.000 0.036 0.000 1.048 90 Q CA -0.274 55.547 55.803 0.030 0.000 0.792 90 Q CB 1.972 30.726 28.738 0.026 0.000 1.280 90 Q HN 0.594 nan 8.270 nan 0.000 0.441 91 L N 0.487 121.738 121.223 0.047 0.000 2.275 91 L HA 0.014 4.376 4.340 0.037 0.000 0.215 91 L C 1.581 178.480 176.870 0.048 0.000 1.119 91 L CA 1.285 56.166 54.840 0.069 0.000 0.790 91 L CB 0.010 42.127 42.059 0.097 0.000 0.919 91 L HN 0.912 nan 8.230 nan 0.000 0.443 92 G N -0.494 108.326 108.800 0.033 0.000 2.985 92 G HA2 -0.050 3.932 3.960 0.037 0.000 0.209 92 G HA3 -0.050 3.932 3.960 0.037 0.000 0.209 92 G C 0.766 175.673 174.900 0.012 0.000 1.165 92 G CA -0.435 44.678 45.100 0.022 0.000 0.776 92 G HN 0.148 nan 8.290 nan 0.000 0.541 93 R N 0.756 121.264 120.500 0.014 0.000 2.442 93 R HA 0.290 4.652 4.340 0.037 0.000 0.291 93 R C 0.077 176.371 176.300 -0.011 0.000 1.069 93 R CA -0.571 55.537 56.100 0.012 0.000 1.022 93 R CB 0.389 30.702 30.300 0.021 0.000 0.976 93 R HN 0.145 nan 8.270 nan 0.000 0.443 94 R N 4.585 125.069 120.500 -0.027 0.000 2.312 94 R HA 0.286 4.649 4.340 0.037 0.000 0.311 94 R C -0.930 175.260 176.300 -0.183 0.000 1.004 94 R CA -0.428 55.602 56.100 -0.117 0.000 0.902 94 R CB 0.707 30.921 30.300 -0.144 0.000 1.073 94 R HN 0.539 nan 8.270 nan 0.000 0.457 95 I N 4.615 125.063 120.570 -0.203 0.000 2.378 95 I HA 0.259 4.451 4.170 0.037 0.000 0.291 95 I C -0.085 175.943 176.117 -0.149 0.000 0.992 95 I CA -0.603 60.638 61.300 -0.100 0.000 1.154 95 I CB 1.384 39.393 38.000 0.016 0.000 1.315 95 I HN 0.534 nan 8.210 nan 0.000 0.448 96 H N 6.253 125.410 119.070 0.145 0.000 2.472 96 H HA 0.542 5.120 4.556 0.037 0.000 0.335 96 H C -1.009 174.434 175.328 0.192 0.000 1.136 96 H CA -0.245 55.849 56.048 0.077 0.000 1.264 96 H CB 1.634 31.399 29.762 0.005 0.000 1.486 96 H HN 0.581 nan 8.280 nan 0.000 0.517 97 Y N -1.680 118.692 120.300 0.121 0.000 2.853 97 Y HA 0.602 5.174 4.550 0.037 0.000 0.326 97 Y C -1.038 174.896 175.900 0.057 0.000 1.384 97 Y CA -1.106 57.037 58.100 0.071 0.000 1.077 97 Y CB 0.741 39.228 38.460 0.045 0.000 1.395 97 Y HN 0.425 nan 8.280 nan 0.000 0.451 98 S N -0.413 115.406 115.700 0.198 0.000 2.667 98 S HA 0.246 4.738 4.470 0.037 0.000 0.292 98 S C 0.312 174.986 174.600 0.124 0.000 1.126 98 S CA -0.826 57.423 58.200 0.082 0.000 0.881 98 S CB 1.961 65.195 63.200 0.056 0.000 1.132 98 S HN 0.789 nan 8.310 nan 0.000 0.492 99 Q N 1.502 121.340 119.800 0.063 0.000 2.181 99 Q HA -0.182 4.181 4.340 0.037 0.000 0.205 99 Q C 1.444 177.481 176.000 0.062 0.000 0.980 99 Q CA 1.667 57.507 55.803 0.062 0.000 0.862 99 Q CB -0.150 28.606 28.738 0.030 0.000 0.905 99 Q HN 0.709 nan 8.270 nan 0.000 0.429 100 N N -0.653 118.077 118.700 0.051 0.000 2.467 100 N HA -0.104 4.658 4.740 0.037 0.000 0.184 100 N C 0.372 175.905 175.510 0.039 0.000 1.106 100 N CA 0.619 53.690 53.050 0.035 0.000 0.892 100 N CB 0.098 38.596 38.487 0.018 0.000 0.969 100 N HN 0.198 nan 8.380 nan 0.000 0.454 101 D N 1.204 121.647 120.400 0.072 0.000 2.269 101 D HA 0.049 4.711 4.640 0.037 0.000 0.208 101 D C 0.601 176.928 176.300 0.045 0.000 0.963 101 D CA 0.250 54.288 54.000 0.064 0.000 0.864 101 D CB 0.280 41.152 40.800 0.121 0.000 0.936 101 D HN 0.308 nan 8.370 nan 0.000 0.505 102 L N 1.924 123.186 121.223 0.066 0.000 2.418 102 L HA 0.079 4.441 4.340 0.037 0.000 0.274 102 L C 0.625 177.515 176.870 0.034 0.000 1.135 102 L CA -0.428 54.440 54.840 0.046 0.000 0.870 102 L CB 0.799 42.898 42.059 0.067 0.000 1.154 102 L HN -0.178 nan 8.230 nan 0.000 0.462 103 V N 0.435 120.368 119.914 0.031 0.000 3.267 103 V HA 0.442 4.584 4.120 0.037 0.000 0.317 103 V C 0.117 176.244 176.094 0.056 0.000 1.131 103 V CA -1.141 61.187 62.300 0.047 0.000 1.031 103 V CB 1.402 33.263 31.823 0.064 0.000 1.159 103 V HN 0.831 nan 8.190 nan 0.000 0.454 104 E N 0.396 120.642 120.200 0.076 0.000 2.502 104 E HA -0.068 4.305 4.350 0.037 0.000 0.261 104 E C -0.425 176.277 176.600 0.170 0.000 0.974 104 E CA 0.026 56.491 56.400 0.108 0.000 0.936 104 E CB -0.151 29.613 29.700 0.107 0.000 0.926 104 E HN 1.144 nan 8.360 nan 0.000 0.459 105 Y N 1.793 122.109 120.300 0.026 0.000 2.973 105 Y HA -0.252 4.320 4.550 0.037 0.000 0.153 105 Y C -1.213 174.698 175.900 0.018 0.000 1.748 105 Y CA 1.012 59.126 58.100 0.023 0.000 0.920 105 Y CB -1.304 37.172 38.460 0.026 0.000 1.478 105 Y HN 0.526 nan 8.280 nan 0.000 0.366 106 S N 5.114 120.616 115.700 -0.331 0.000 2.235 106 S HA 0.227 4.719 4.470 0.037 0.000 0.152 106 S C -1.352 173.072 174.600 -0.294 0.000 1.649 106 S CA -0.187 57.846 58.200 -0.278 0.000 1.277 106 S CB 1.161 64.296 63.200 -0.109 0.000 1.299 106 S HN 0.463 nan 8.310 nan 0.000 0.388 107 P HA -0.069 nan 4.420 nan 0.000 0.218 107 P C 1.183 178.398 177.300 -0.141 0.000 1.148 107 P CA 0.960 63.876 63.100 -0.307 0.000 0.822 107 P CB 0.150 31.617 31.700 -0.388 0.000 0.784 108 V N 0.117 119.969 119.914 -0.104 0.000 2.581 108 V HA -0.090 4.052 4.120 0.037 0.000 0.240 108 V C 2.823 178.993 176.094 0.127 0.000 1.054 108 V CA 2.145 64.460 62.300 0.026 0.000 1.076 108 V CB -1.879 29.958 31.823 0.023 0.000 0.748 108 V HN 0.200 nan 8.190 nan 0.000 0.474 109 T N 0.547 115.128 114.554 0.044 0.000 2.833 109 T HA -0.244 4.129 4.350 0.037 0.000 0.269 109 T C 1.635 176.454 174.700 0.198 0.000 1.054 109 T CA 1.666 63.836 62.100 0.117 0.000 1.135 109 T CB -0.500 68.290 68.868 -0.130 0.000 0.869 109 T HN 0.779 nan 8.240 nan 0.000 0.466 110 E N 1.484 121.724 120.200 0.066 0.000 2.338 110 E HA -0.121 4.251 4.350 0.037 0.000 0.197 110 E C 1.893 178.494 176.600 0.001 0.000 1.007 110 E CA 0.772 57.203 56.400 0.052 0.000 0.849 110 E CB -0.284 29.414 29.700 -0.004 0.000 0.774 110 E HN 0.463 nan 8.360 nan 0.000 0.506 111 K N -0.203 120.154 120.400 -0.072 0.000 2.426 111 K HA 0.059 4.402 4.320 0.037 0.000 0.193 111 K C 0.515 176.813 176.600 -0.503 0.000 1.028 111 K CA 0.339 56.444 56.287 -0.303 0.000 1.047 111 K CB 0.325 32.572 32.500 -0.421 0.000 0.821 111 K HN 0.285 nan 8.250 nan 0.000 0.513 112 H N -0.168 118.943 119.070 0.068 0.000 2.575 112 H HA 0.146 4.725 4.556 0.037 0.000 0.256 112 H C 1.175 176.439 175.328 -0.107 0.000 1.162 112 H CA -0.130 55.936 56.048 0.030 0.000 0.969 112 H CB 0.401 30.217 29.762 0.090 0.000 1.796 112 H HN 0.049 nan 8.280 nan 0.000 0.607 113 L N 0.809 121.990 121.223 -0.070 0.000 2.051 113 L HA -0.212 4.150 4.340 0.037 0.000 0.214 113 L C 2.545 179.273 176.870 -0.236 0.000 1.076 113 L CA 2.375 57.069 54.840 -0.244 0.000 0.758 113 L CB -0.293 41.708 42.059 -0.097 0.000 0.890 113 L HN 0.352 nan 8.230 nan 0.000 0.433 114 T N -5.981 108.511 114.554 -0.103 0.000 3.057 114 T HA -0.068 4.304 4.350 0.037 0.000 0.254 114 T C 1.532 176.225 174.700 -0.012 0.000 1.094 114 T CA 0.412 62.478 62.100 -0.057 0.000 1.088 114 T CB 0.059 68.907 68.868 -0.033 0.000 0.934 114 T HN 0.148 nan 8.240 nan 0.000 0.497 115 D N 1.653 122.061 120.400 0.012 0.000 2.183 115 D HA 0.206 4.868 4.640 0.037 0.000 0.205 115 D C 1.351 177.654 176.300 0.006 0.000 0.962 115 D CA 1.442 55.475 54.000 0.056 0.000 0.849 115 D CB -0.088 40.808 40.800 0.160 0.000 0.978 115 D HN 0.666 nan 8.370 nan 0.000 0.488 116 G N 0.120 108.872 108.800 -0.080 0.000 2.855 116 G HA2 -0.201 3.782 3.960 0.037 0.000 0.352 116 G HA3 -0.201 3.782 3.960 0.037 0.000 0.352 116 G C -0.431 174.449 174.900 -0.034 0.000 1.415 116 G CA 0.094 45.106 45.100 -0.147 0.000 0.871 116 G HN 0.252 nan 8.290 nan 0.000 0.543 117 M N 0.272 119.858 119.600 -0.022 0.000 2.520 117 M HA 0.468 4.970 4.480 0.037 0.000 0.283 117 M C 0.581 176.830 176.300 -0.085 0.000 1.237 117 M CA -0.369 54.883 55.300 -0.079 0.000 0.885 117 M CB 2.642 35.210 32.600 -0.054 0.000 1.727 117 M HN 1.129 nan 8.290 nan 0.000 0.468 118 T N -1.366 113.138 114.554 -0.084 0.000 2.788 118 T HA 0.335 4.707 4.350 0.037 0.000 0.287 118 T C 1.029 175.701 174.700 -0.047 0.000 1.007 118 T CA -0.850 61.218 62.100 -0.054 0.000 1.005 118 T CB 0.978 69.830 68.868 -0.027 0.000 1.012 118 T HN 0.404 nan 8.240 nan 0.000 0.530 119 V N 1.080 120.980 119.914 -0.024 0.000 2.295 119 V HA -0.134 4.008 4.120 0.037 0.000 0.246 119 V C 3.039 179.119 176.094 -0.023 0.000 1.049 119 V CA 2.165 64.449 62.300 -0.026 0.000 1.024 119 V CB -0.967 30.859 31.823 0.004 0.000 0.648 119 V HN 0.926 nan 8.190 nan 0.000 0.447 120 R N 0.038 120.572 120.500 0.057 0.000 2.096 120 R HA -0.243 4.119 4.340 0.037 0.000 0.240 120 R C 2.279 178.597 176.300 0.029 0.000 1.139 120 R CA 2.293 58.492 56.100 0.165 0.000 0.952 120 R CB -0.252 30.174 30.300 0.209 0.000 0.854 120 R HN 0.623 nan 8.270 nan 0.000 0.436 121 E N 0.233 120.419 120.200 -0.023 0.000 2.110 121 E HA -0.182 4.190 4.350 0.037 0.000 0.193 121 E C 2.075 178.575 176.600 -0.166 0.000 0.988 121 E CA 1.314 57.666 56.400 -0.080 0.000 0.804 121 E CB -0.053 29.581 29.700 -0.109 0.000 0.745 121 E HN 0.369 nan 8.360 nan 0.000 0.458 122 L N -0.011 121.106 121.223 -0.177 0.000 2.093 122 L HA -0.203 4.160 4.340 0.037 0.000 0.208 122 L C 2.489 179.153 176.870 -0.343 0.000 1.085 122 L CA 0.647 55.356 54.840 -0.219 0.000 0.755 122 L CB -0.278 41.673 42.059 -0.179 0.000 0.904 122 L HN 0.311 nan 8.230 nan 0.000 0.435 123 c N -1.400 116.904 118.600 -0.493 0.000 2.457 123 c HA -0.134 4.458 4.570 0.037 0.000 0.278 123 c C 3.343 176.781 174.090 -1.087 0.000 1.309 123 c CA 1.212 57.016 56.329 -0.874 0.000 1.735 123 c CB -0.415 41.274 42.510 -1.367 0.000 1.992 123 c HN 0.572 nan 8.230 nan 0.000 0.493 124 S N 0.721 115.842 115.700 -0.964 0.000 2.359 124 S HA -0.156 4.336 4.470 0.037 0.000 0.224 124 S C 2.038 176.439 174.600 -0.333 0.000 1.035 124 S CA 1.802 59.626 58.200 -0.625 0.000 1.018 124 S CB -0.311 62.806 63.200 -0.140 0.000 0.876 124 S HN 0.617 nan 8.310 nan 0.000 0.448 125 A N 1.368 124.031 122.820 -0.262 0.000 1.902 125 A HA 0.191 4.533 4.320 0.037 0.000 0.217 125 A C 2.488 179.966 177.584 -0.176 0.000 1.181 125 A CA 1.948 53.882 52.037 -0.172 0.000 0.623 125 A CB -1.449 17.461 19.000 -0.150 0.000 0.818 125 A HN 0.776 nan 8.150 nan 0.000 0.443 126 A N -0.157 122.515 122.820 -0.247 0.000 1.858 126 A HA -0.076 4.266 4.320 0.037 0.000 0.216 126 A C 2.166 179.628 177.584 -0.203 0.000 1.190 126 A CA 1.675 53.575 52.037 -0.227 0.000 0.617 126 A CB -0.577 18.239 19.000 -0.306 0.000 0.827 126 A HN 0.488 nan 8.150 nan 0.000 0.443 127 I N -0.340 120.074 120.570 -0.261 0.000 2.277 127 I HA -0.153 4.039 4.170 0.037 0.000 0.243 127 I C 2.809 178.882 176.117 -0.074 0.000 1.094 127 I CA 1.720 62.923 61.300 -0.162 0.000 1.393 127 I CB -0.407 37.502 38.000 -0.150 0.000 1.078 127 I HN 0.539 nan 8.210 nan 0.000 0.417 128 T N -1.583 112.925 114.554 -0.077 0.000 2.985 128 T HA 0.010 4.382 4.350 0.037 0.000 0.266 128 T C 1.481 176.187 174.700 0.009 0.000 1.076 128 T CA 0.726 62.822 62.100 -0.008 0.000 1.135 128 T CB 0.138 69.017 68.868 0.017 0.000 0.890 128 T HN 0.077 nan 8.240 nan 0.000 0.480 129 M N 0.625 120.226 119.600 0.002 0.000 2.347 129 M HA 0.391 4.893 4.480 0.037 0.000 0.302 129 M C 0.621 177.017 176.300 0.161 0.000 1.051 129 M CA 0.019 55.355 55.300 0.061 0.000 0.988 129 M CB 0.005 32.611 32.600 0.009 0.000 1.475 129 M HN 0.271 nan 8.290 nan 0.000 0.530 130 S N 1.823 117.585 115.700 0.103 0.000 3.533 130 S HA -0.140 4.352 4.470 0.037 0.000 0.347 130 S C 0.264 175.004 174.600 0.232 0.000 1.101 130 S CA 0.697 58.995 58.200 0.164 0.000 1.009 130 S CB -1.552 61.761 63.200 0.188 0.000 0.916 130 S HN 0.630 nan 8.310 nan 0.000 0.496 131 D N 1.122 121.544 120.400 0.037 0.000 2.389 131 D HA 0.059 4.721 4.640 0.037 0.000 0.263 131 D C 1.154 177.449 176.300 -0.008 0.000 1.255 131 D CA 0.029 53.986 54.000 -0.070 0.000 0.914 131 D CB 0.295 41.013 40.800 -0.138 0.000 1.116 131 D HN 0.212 nan 8.370 nan 0.000 0.502 132 N N 2.181 120.917 118.700 0.059 0.000 2.142 132 N HA -0.114 4.648 4.740 0.037 0.000 0.186 132 N C 1.581 177.121 175.510 0.050 0.000 1.023 132 N CA 1.020 54.132 53.050 0.102 0.000 0.852 132 N CB -0.177 38.401 38.487 0.151 0.000 0.998 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 T N 1.078 115.622 114.554 -0.017 0.000 2.746 133 T HA -0.054 4.318 4.350 0.037 0.000 0.267 133 T C 1.955 176.585 174.700 -0.117 0.000 1.039 133 T CA 1.284 63.346 62.100 -0.064 0.000 1.142 133 T CB -0.338 68.451 68.868 -0.131 0.000 0.866 133 T HN 0.320 nan 8.240 nan 0.000 0.444 134 A N 1.650 124.381 122.820 -0.148 0.000 1.883 134 A HA 0.038 4.381 4.320 0.037 0.000 0.217 134 A C 2.673 180.189 177.584 -0.114 0.000 1.186 134 A CA 2.048 53.982 52.037 -0.173 0.000 0.624 134 A CB -1.237 17.654 19.000 -0.180 0.000 0.822 134 A HN 0.518 nan 8.150 nan 0.000 0.444 135 A N 0.070 122.849 122.820 -0.067 0.000 1.908 135 A HA -0.229 4.113 4.320 0.037 0.000 0.218 135 A C 1.930 179.569 177.584 0.092 0.000 1.181 135 A CA 1.980 54.004 52.037 -0.021 0.000 0.627 135 A CB -0.717 18.302 19.000 0.031 0.000 0.818 135 A HN 0.553 nan 8.150 nan 0.000 0.445 136 N N 0.176 118.969 118.700 0.155 0.000 2.104 136 N HA -0.124 4.639 4.740 0.037 0.000 0.190 136 N C 1.620 177.282 175.510 0.255 0.000 1.024 136 N CA 1.503 54.731 53.050 0.296 0.000 0.853 136 N CB -0.551 38.105 38.487 0.282 0.000 1.008 136 N HN 0.529 nan 8.380 nan 0.000 0.424 137 L N 0.287 121.555 121.223 0.075 0.000 2.046 137 L HA -0.103 4.259 4.340 0.037 0.000 0.208 137 L C 2.185 179.086 176.870 0.051 0.000 1.077 137 L CA 0.787 55.649 54.840 0.036 0.000 0.747 137 L CB -0.407 41.593 42.059 -0.099 0.000 0.896 137 L HN 0.126 nan 8.230 nan 0.000 0.432 138 L N -0.746 120.476 121.223 -0.002 0.000 2.056 138 L HA -0.222 4.140 4.340 0.037 0.000 0.207 138 L C 2.508 179.375 176.870 -0.006 0.000 1.078 138 L CA 1.034 55.857 54.840 -0.029 0.000 0.749 138 L CB -0.401 41.600 42.059 -0.096 0.000 0.901 138 L HN 0.229 nan 8.230 nan 0.000 0.433 139 L N -0.685 120.542 121.223 0.006 0.000 2.081 139 L HA -0.266 4.096 4.340 0.037 0.000 0.212 139 L C 2.604 179.479 176.870 0.009 0.000 1.080 139 L CA 1.568 56.340 54.840 -0.112 0.000 0.754 139 L CB -0.695 41.104 42.059 -0.434 0.000 0.893 139 L HN 0.313 nan 8.230 nan 0.000 0.433 140 T N -1.422 113.283 114.554 0.251 0.000 2.708 140 T HA -0.212 4.161 4.350 0.037 0.000 0.266 140 T C 1.920 176.707 174.700 0.145 0.000 1.037 140 T CA 1.987 64.272 62.100 0.307 0.000 1.146 140 T CB -0.451 68.586 68.868 0.282 0.000 0.865 140 T HN 0.603 nan 8.240 nan 0.000 0.435 141 T N 1.932 116.536 114.554 0.084 0.000 2.778 141 T HA -0.141 4.231 4.350 0.037 0.000 0.269 141 T C 1.899 176.617 174.700 0.029 0.000 1.050 141 T CA 1.565 63.693 62.100 0.047 0.000 1.137 141 T CB -0.851 68.029 68.868 0.021 0.000 0.860 141 T HN 0.685 nan 8.240 nan 0.000 0.468 142 I N -2.760 117.815 120.570 0.008 0.000 3.883 142 I HA 0.635 4.827 4.170 0.037 0.000 0.326 142 I C 1.615 177.736 176.117 0.006 0.000 1.283 142 I CA 0.112 61.403 61.300 -0.017 0.000 1.161 142 I CB -0.170 37.786 38.000 -0.074 0.000 1.012 142 I HN 0.390 nan 8.210 nan 0.000 0.421 143 G N 0.711 109.535 108.800 0.039 0.000 2.148 143 G HA2 0.094 4.076 3.960 0.037 0.000 0.203 143 G HA3 0.094 4.076 3.960 0.037 0.000 0.203 143 G C 0.713 175.643 174.900 0.051 0.000 0.993 143 G CA -0.265 44.870 45.100 0.060 0.000 0.661 143 G HN 1.485 nan 8.290 nan 0.000 0.518 144 G N -0.766 108.013 108.800 -0.035 0.000 2.782 144 G HA2 0.123 4.105 3.960 0.037 0.000 0.228 144 G HA3 0.123 4.105 3.960 0.037 0.000 0.228 144 G C -0.886 173.825 174.900 -0.316 0.000 1.372 144 G CA 0.249 45.181 45.100 -0.280 0.000 0.862 144 G HN 0.602 nan 8.290 nan 0.000 0.547 145 P HA -0.034 nan 4.420 nan 0.000 0.218 145 P C 1.830 179.047 177.300 -0.137 0.000 1.148 145 P CA 1.820 64.723 63.100 -0.328 0.000 0.822 145 P CB -0.004 31.471 31.700 -0.374 0.000 0.784 146 K N -0.564 119.791 120.400 -0.074 0.000 2.097 146 K HA -0.139 4.203 4.320 0.037 0.000 0.206 146 K C 1.931 178.532 176.600 0.001 0.000 1.049 146 K CA 1.017 57.292 56.287 -0.019 0.000 0.933 146 K CB -0.148 32.358 32.500 0.010 0.000 0.717 146 K HN 0.059 nan 8.250 nan 0.000 0.442 147 E N 0.656 120.856 120.200 -0.001 0.000 2.158 147 E HA -0.114 4.258 4.350 0.037 0.000 0.191 147 E C 1.873 178.516 176.600 0.071 0.000 0.982 147 E CA 0.448 56.869 56.400 0.035 0.000 0.823 147 E CB -0.091 29.625 29.700 0.025 0.000 0.766 147 E HN 0.122 nan 8.360 nan 0.000 0.468 148 L N 1.090 122.330 121.223 0.027 0.000 2.017 148 L HA -0.130 4.232 4.340 0.037 0.000 0.208 148 L C 2.065 179.035 176.870 0.168 0.000 1.073 148 L CA 1.918 56.809 54.840 0.085 0.000 0.745 148 L CB -1.037 41.039 42.059 0.030 0.000 0.894 148 L HN 0.024 nan 8.230 nan 0.000 0.432 149 T N 0.117 114.723 114.554 0.087 0.000 2.684 149 T HA -0.207 4.165 4.350 0.037 0.000 0.267 149 T C 1.928 176.706 174.700 0.129 0.000 1.036 149 T CA 1.523 63.680 62.100 0.095 0.000 1.148 149 T CB -0.675 68.213 68.868 0.033 0.000 0.863 149 T HN 0.541 nan 8.240 nan 0.000 0.436 150 A N 1.283 124.167 122.820 0.107 0.000 1.908 150 A HA -0.099 4.243 4.320 0.037 0.000 0.218 150 A C 2.023 179.712 177.584 0.174 0.000 1.181 150 A CA 1.731 53.834 52.037 0.111 0.000 0.627 150 A CB -1.095 17.949 19.000 0.073 0.000 0.818 150 A HN 0.502 nan 8.150 nan 0.000 0.445 151 F N 0.588 120.574 119.950 0.061 0.000 2.120 151 F HA -0.196 4.353 4.527 0.037 0.000 0.300 151 F C 1.868 177.717 175.800 0.083 0.000 1.095 151 F CA 1.929 59.968 58.000 0.064 0.000 1.249 151 F CB -0.334 38.696 39.000 0.051 0.000 0.995 151 F HN 0.163 nan 8.300 nan 0.000 0.480 152 L N -0.702 120.572 121.223 0.086 0.000 2.005 152 L HA -0.255 4.107 4.340 0.037 0.000 0.207 152 L C 2.742 179.608 176.870 -0.008 0.000 1.072 152 L CA 1.694 56.525 54.840 -0.014 0.000 0.744 152 L CB -1.279 40.861 42.059 0.135 0.000 0.895 152 L HN 0.248 nan 8.230 nan 0.000 0.433 153 H N 0.571 119.651 119.070 0.018 0.000 2.321 153 H HA -0.267 4.311 4.556 0.038 0.000 0.295 153 H C 2.047 177.405 175.328 0.049 0.000 1.102 153 H CA 2.152 58.233 56.048 0.055 0.000 1.266 153 H CB -0.105 29.629 29.762 -0.047 0.000 1.363 153 H HN 0.375 nan 8.280 nan 0.000 0.492 154 N N 0.674 119.425 118.700 0.085 0.000 2.364 154 N HA -0.128 4.634 4.740 0.037 0.000 0.183 154 N C 1.260 176.709 175.510 -0.102 0.000 1.022 154 N CA 1.370 54.430 53.050 0.016 0.000 0.883 154 N CB 0.035 38.525 38.487 0.005 0.000 0.965 154 N HN 0.445 nan 8.380 nan 0.000 0.438 155 M N -2.857 116.614 119.600 -0.215 0.000 2.404 155 M HA 0.468 4.970 4.480 0.037 0.000 0.271 155 M C 0.878 177.079 176.300 -0.164 0.000 1.128 155 M CA 0.159 55.325 55.300 -0.223 0.000 0.982 155 M CB 0.646 33.035 32.600 -0.352 0.000 1.445 155 M HN -0.059 nan 8.290 nan 0.000 0.495 156 G N -0.354 108.358 108.800 -0.147 0.000 2.184 156 G HA2 -0.209 3.773 3.960 0.037 0.000 0.206 156 G HA3 -0.209 3.773 3.960 0.037 0.000 0.206 156 G C -0.557 174.169 174.900 -0.289 0.000 0.995 156 G CA -0.064 44.893 45.100 -0.239 0.000 0.651 156 G HN 0.524 nan 8.290 nan 0.000 0.511 157 D N 0.481 120.811 120.400 -0.117 0.000 2.441 157 D HA 0.357 5.019 4.640 0.037 0.000 0.221 157 D C 1.021 177.375 176.300 0.089 0.000 1.156 157 D CA -0.297 53.676 54.000 -0.044 0.000 0.896 157 D CB -0.242 40.558 40.800 -0.001 0.000 1.028 157 D HN 0.561 nan 8.370 nan 0.000 0.509 158 H N 1.686 120.678 119.070 -0.129 0.000 2.517 158 H HA 0.119 4.698 4.556 0.038 0.000 0.282 158 H C 1.159 176.506 175.328 0.032 0.000 1.023 158 H CA -0.264 55.738 56.048 -0.077 0.000 1.169 158 H CB 1.297 30.983 29.762 -0.126 0.000 1.454 158 H HN 0.214 nan 8.280 nan 0.000 0.556 159 V N -0.455 119.538 119.914 0.132 0.000 2.996 159 V HA -0.034 4.108 4.120 0.037 0.000 0.235 159 V C 1.025 177.161 176.094 0.069 0.000 1.205 159 V CA 0.503 62.855 62.300 0.086 0.000 1.225 159 V CB 0.748 32.606 31.823 0.060 0.000 0.995 159 V HN 0.163 nan 8.190 nan 0.000 0.484 160 T N 4.396 118.993 114.554 0.072 0.000 2.902 160 T HA 0.324 4.697 4.350 0.037 0.000 0.301 160 T C -0.040 174.695 174.700 0.059 0.000 1.012 160 T CA 0.324 62.462 62.100 0.063 0.000 1.151 160 T CB -0.059 68.859 68.868 0.083 0.000 0.946 160 T HN 0.588 nan 8.240 nan 0.000 0.542 161 R N 2.057 122.573 120.500 0.027 0.000 2.564 161 R HA 0.697 5.059 4.340 0.037 0.000 0.284 161 R C -1.828 174.450 176.300 -0.037 0.000 1.031 161 R CA -1.117 54.987 56.100 0.008 0.000 0.904 161 R CB 1.038 31.337 30.300 -0.001 0.000 1.199 161 R HN 0.369 nan 8.270 nan 0.000 0.443 162 L N 1.973 123.158 121.223 -0.063 0.000 2.317 162 L HA 0.424 4.786 4.340 0.037 0.000 0.281 162 L C -0.288 176.491 176.870 -0.153 0.000 1.024 162 L CA 0.200 54.943 54.840 -0.162 0.000 0.810 162 L CB 1.667 43.583 42.059 -0.239 0.000 1.240 162 L HN 0.837 nan 8.230 nan 0.000 0.427 163 D N 2.692 122.993 120.400 -0.165 0.000 2.415 163 D HA 0.179 4.841 4.640 0.037 0.000 0.269 163 D C 0.270 176.521 176.300 -0.082 0.000 1.099 163 D CA 0.142 54.083 54.000 -0.098 0.000 0.865 163 D CB 1.179 41.946 40.800 -0.056 0.000 1.359 163 D HN 0.438 nan 8.370 nan 0.000 0.506 164 R N -0.554 119.867 120.500 -0.132 0.000 2.950 164 R HA 0.499 4.862 4.340 0.037 0.000 0.253 164 R C -1.097 175.131 176.300 -0.119 0.000 1.168 164 R CA -0.755 55.338 56.100 -0.012 0.000 1.014 164 R CB 1.497 31.818 30.300 0.035 0.000 1.228 164 R HN -0.147 nan 8.270 nan 0.000 0.487 165 W N 0.240 121.484 121.300 -0.092 0.000 2.630 165 W HA 0.347 5.029 4.660 0.038 0.000 0.365 165 W C 0.131 176.620 176.519 -0.050 0.000 1.270 165 W CA -0.498 56.805 57.345 -0.070 0.000 1.291 165 W CB 0.480 29.925 29.460 -0.024 0.000 1.440 165 W HN 0.165 nan 8.180 nan 0.000 0.652 166 E N 2.096 122.443 120.200 0.245 0.000 2.354 166 E HA 0.080 4.452 4.350 0.037 0.000 0.269 166 E C -1.629 175.063 176.600 0.154 0.000 1.036 166 E CA -1.162 55.345 56.400 0.178 0.000 0.876 166 E CB 1.089 30.911 29.700 0.204 0.000 1.009 166 E HN 0.106 nan 8.360 nan 0.000 0.416 167 P HA 0.125 nan 4.420 nan 0.000 0.267 167 P C 0.352 177.694 177.300 0.070 0.000 1.289 167 P CA 0.210 63.369 63.100 0.097 0.000 0.866 167 P CB 0.595 32.347 31.700 0.087 0.000 1.309 168 E N 0.934 121.174 120.200 0.067 0.000 2.209 168 E HA -0.152 4.220 4.350 0.037 0.000 0.196 168 E C 1.781 178.394 176.600 0.022 0.000 0.993 168 E CA 1.070 57.497 56.400 0.045 0.000 0.819 168 E CB -1.138 28.593 29.700 0.053 0.000 0.745 168 E HN 0.309 nan 8.360 nan 0.000 0.477 169 L N -0.650 120.574 121.223 0.001 0.000 2.450 169 L HA -0.009 4.353 4.340 0.037 0.000 0.224 169 L C 0.953 177.805 176.870 -0.029 0.000 1.149 169 L CA 1.441 56.245 54.840 -0.060 0.000 0.816 169 L CB -0.340 41.602 42.059 -0.194 0.000 0.932 169 L HN -0.024 nan 8.230 nan 0.000 0.449 170 N N 0.438 119.147 118.700 0.014 0.000 2.314 170 N HA -0.064 4.698 4.740 0.037 0.000 0.200 170 N C 1.284 176.811 175.510 0.029 0.000 1.135 170 N CA 0.368 53.438 53.050 0.034 0.000 0.835 170 N CB 0.176 38.697 38.487 0.055 0.000 0.989 170 N HN 0.641 nan 8.380 nan 0.000 0.478 171 E N 1.452 121.663 120.200 0.018 0.000 2.160 171 E HA -0.101 4.271 4.350 0.037 0.000 0.195 171 E C 0.345 176.954 176.600 0.015 0.000 0.991 171 E CA 0.728 57.138 56.400 0.016 0.000 0.810 171 E CB -0.022 29.685 29.700 0.011 0.000 0.742 171 E HN 0.287 nan 8.360 nan 0.000 0.466 172 A N 0.307 123.134 122.820 0.011 0.000 2.687 172 A HA -0.211 4.131 4.320 0.037 0.000 0.299 172 A C 0.225 177.812 177.584 0.004 0.000 1.497 172 A CA 0.618 52.662 52.037 0.012 0.000 0.751 172 A CB -2.557 16.463 19.000 0.033 0.000 1.048 172 A HN 0.368 nan 8.150 nan 0.000 0.464 173 I N 0.447 121.014 120.570 -0.004 0.000 2.668 173 I HA 0.111 4.303 4.170 0.037 0.000 0.285 173 I C -1.657 174.449 176.117 -0.019 0.000 1.168 173 I CA -1.479 59.816 61.300 -0.008 0.000 1.424 173 I CB 0.349 38.343 38.000 -0.010 0.000 1.377 173 I HN 0.171 nan 8.210 nan 0.000 0.560 174 P HA 0.001 nan 4.420 nan 0.000 0.261 174 P C -0.038 177.239 177.300 -0.039 0.000 1.183 174 P CA 0.451 63.532 63.100 -0.032 0.000 0.761 174 P CB 0.256 31.943 31.700 -0.022 0.000 0.785 175 N N -0.569 118.095 118.700 -0.059 0.000 2.965 175 N HA -0.170 4.592 4.740 0.037 0.000 0.232 175 N C -0.069 175.410 175.510 -0.051 0.000 0.913 175 N CA 1.073 54.087 53.050 -0.060 0.000 0.981 175 N CB -1.507 36.953 38.487 -0.045 0.000 1.077 175 N HN 0.506 nan 8.380 nan 0.000 0.589 176 D N 1.456 121.829 120.400 -0.046 0.000 2.351 176 D HA 0.144 4.806 4.640 0.037 0.000 0.251 176 D C 1.036 177.308 176.300 -0.047 0.000 1.137 176 D CA 0.235 54.212 54.000 -0.038 0.000 0.879 176 D CB 0.681 41.463 40.800 -0.029 0.000 1.181 176 D HN 0.170 nan 8.370 nan 0.000 0.448 177 E N 2.433 122.608 120.200 -0.041 0.000 2.385 177 E HA 0.014 4.386 4.350 0.037 0.000 0.194 177 E C 0.291 176.867 176.600 -0.039 0.000 1.013 177 E CA 0.002 56.377 56.400 -0.042 0.000 0.866 177 E CB 0.348 30.029 29.700 -0.032 0.000 0.832 177 E HN 0.327 nan 8.360 nan 0.000 0.500 178 R N 2.144 122.622 120.500 -0.037 0.000 2.583 178 R HA -0.075 4.287 4.340 0.037 0.000 0.274 178 R C -0.125 176.140 176.300 -0.058 0.000 0.998 178 R CA 0.535 56.609 56.100 -0.043 0.000 1.081 178 R CB 0.022 30.301 30.300 -0.036 0.000 0.940 178 R HN 0.110 nan 8.270 nan 0.000 0.413 179 D N -0.010 120.344 120.400 -0.077 0.000 2.772 179 D HA -0.155 4.507 4.640 0.037 0.000 0.233 179 D C -0.143 176.110 176.300 -0.078 0.000 1.143 179 D CA 1.783 55.719 54.000 -0.106 0.000 0.700 179 D CB -1.159 39.564 40.800 -0.129 0.000 1.076 179 D HN 0.742 nan 8.370 nan 0.000 0.430 180 T N -3.785 110.732 114.554 -0.061 0.000 2.942 180 T HA 0.685 5.057 4.350 0.037 0.000 0.289 180 T C 0.141 174.811 174.700 -0.050 0.000 1.044 180 T CA -0.527 61.532 62.100 -0.068 0.000 1.023 180 T CB 3.285 72.115 68.868 -0.064 0.000 1.123 180 T HN 0.015 nan 8.240 nan 0.000 0.512 181 T N 0.084 114.586 114.554 -0.087 0.000 2.773 181 T HA 0.778 5.151 4.350 0.037 0.000 0.278 181 T C -0.517 174.181 174.700 -0.002 0.000 1.011 181 T CA -0.315 61.766 62.100 -0.031 0.000 1.014 181 T CB 1.468 70.335 68.868 -0.000 0.000 1.293 181 T HN 1.166 nan 8.240 nan 0.000 0.554 182 T N -0.250 114.348 114.554 0.073 0.000 2.942 182 T HA 0.580 4.952 4.350 0.037 0.000 0.289 182 T C -2.179 172.638 174.700 0.196 0.000 1.044 182 T CA -1.792 60.404 62.100 0.160 0.000 1.023 182 T CB 1.339 70.288 68.868 0.135 0.000 1.123 182 T HN 0.270 nan 8.240 nan 0.000 0.512 183 P HA -0.030 nan 4.420 nan 0.000 0.215 183 P C 1.680 179.044 177.300 0.107 0.000 1.153 183 P CA 1.616 64.832 63.100 0.193 0.000 0.853 183 P CB -0.272 31.498 31.700 0.117 0.000 0.788 184 A N -0.038 122.834 122.820 0.087 0.000 1.877 184 A HA -0.144 4.198 4.320 0.037 0.000 0.216 184 A C 2.333 179.942 177.584 0.042 0.000 1.186 184 A CA 2.299 54.364 52.037 0.047 0.000 0.620 184 A CB -1.627 17.395 19.000 0.037 0.000 0.822 184 A HN 0.200 nan 8.150 nan 0.000 0.443 185 A N -1.169 121.686 122.820 0.059 0.000 1.873 185 A HA -0.066 4.276 4.320 0.037 0.000 0.215 185 A C 2.192 179.816 177.584 0.066 0.000 1.186 185 A CA 2.237 54.302 52.037 0.048 0.000 0.616 185 A CB -0.501 18.531 19.000 0.053 0.000 0.823 185 A HN 0.554 nan 8.150 nan 0.000 0.442 186 M N 0.397 120.063 119.600 0.109 0.000 2.117 186 M HA -0.006 4.497 4.480 0.037 0.000 0.262 186 M C 2.117 178.470 176.300 0.089 0.000 1.065 186 M CA 1.662 57.042 55.300 0.133 0.000 1.114 186 M CB -0.742 32.001 32.600 0.240 0.000 1.361 186 M HN 0.370 nan 8.290 nan 0.000 0.408 187 A N -1.222 121.635 122.820 0.062 0.000 1.877 187 A HA -0.161 4.181 4.320 0.037 0.000 0.216 187 A C 2.250 179.844 177.584 0.017 0.000 1.186 187 A CA 2.385 54.436 52.037 0.024 0.000 0.620 187 A CB -1.448 17.546 19.000 -0.010 0.000 0.822 187 A HN 0.549 nan 8.150 nan 0.000 0.443 188 T N -0.374 114.186 114.554 0.010 0.000 2.746 188 T HA -0.118 4.255 4.350 0.037 0.000 0.267 188 T C 2.045 176.746 174.700 0.001 0.000 1.039 188 T CA 1.952 64.049 62.100 -0.006 0.000 1.142 188 T CB -0.519 68.336 68.868 -0.022 0.000 0.866 188 T HN 0.566 nan 8.240 nan 0.000 0.444 189 T N 2.329 116.894 114.554 0.018 0.000 2.684 189 T HA -0.082 4.291 4.350 0.037 0.000 0.267 189 T C 1.873 176.603 174.700 0.051 0.000 1.036 189 T CA 1.017 63.135 62.100 0.031 0.000 1.148 189 T CB -0.513 68.389 68.868 0.057 0.000 0.863 189 T HN 0.100 nan 8.240 nan 0.000 0.436 190 L N 1.416 122.676 121.223 0.062 0.000 2.012 190 L HA -0.057 4.306 4.340 0.037 0.000 0.210 190 L C 2.540 179.439 176.870 0.049 0.000 1.073 190 L CA 1.881 56.762 54.840 0.068 0.000 0.748 190 L CB -0.629 41.470 42.059 0.068 0.000 0.891 190 L HN 0.124 nan 8.230 nan 0.000 0.431 191 R N -0.736 119.781 120.500 0.029 0.000 2.096 191 R HA -0.197 4.166 4.340 0.037 0.000 0.240 191 R C 2.146 178.453 176.300 0.011 0.000 1.139 191 R CA 1.604 57.713 56.100 0.014 0.000 0.952 191 R CB -0.094 30.205 30.300 -0.002 0.000 0.854 191 R HN 0.214 nan 8.270 nan 0.000 0.436 192 K N 0.709 121.113 120.400 0.007 0.000 2.097 192 K HA -0.094 4.248 4.320 0.037 0.000 0.205 192 K C 2.149 178.762 176.600 0.022 0.000 1.050 192 K CA 1.056 57.343 56.287 0.000 0.000 0.938 192 K CB -0.460 32.028 32.500 -0.020 0.000 0.718 192 K HN 0.296 nan 8.250 nan 0.000 0.442 193 L N 0.540 121.792 121.223 0.048 0.000 2.012 193 L HA -0.172 4.190 4.340 0.037 0.000 0.210 193 L C 2.243 179.152 176.870 0.066 0.000 1.073 193 L CA 1.232 56.122 54.840 0.083 0.000 0.748 193 L CB -0.404 41.728 42.059 0.121 0.000 0.891 193 L HN 0.087 nan 8.230 nan 0.000 0.431 194 L N -1.428 119.826 121.223 0.052 0.000 2.341 194 L HA -0.018 4.344 4.340 0.037 0.000 0.214 194 L C 1.952 178.830 176.870 0.013 0.000 1.115 194 L CA 1.262 56.125 54.840 0.039 0.000 0.820 194 L CB -0.430 41.656 42.059 0.044 0.000 0.944 194 L HN 0.422 nan 8.230 nan 0.000 0.452 195 T N -4.822 109.735 114.554 0.006 0.000 3.087 195 T HA 0.249 4.621 4.350 0.037 0.000 0.283 195 T C 0.811 175.506 174.700 -0.009 0.000 0.956 195 T CA 0.221 62.315 62.100 -0.009 0.000 0.894 195 T CB 0.311 69.166 68.868 -0.021 0.000 1.160 195 T HN 0.119 nan 8.240 nan 0.000 0.532 196 G N 0.723 109.522 108.800 -0.003 0.000 2.525 196 G HA2 0.476 4.459 3.960 0.037 0.000 0.287 196 G HA3 0.476 4.459 3.960 0.037 0.000 0.287 196 G C 0.285 175.184 174.900 -0.000 0.000 1.350 196 G CA -0.513 44.583 45.100 -0.007 0.000 1.039 196 G HN 0.189 nan 8.290 nan 0.000 0.513 197 E N -0.296 119.903 120.200 -0.002 0.000 2.437 197 E HA 0.050 4.422 4.350 0.037 0.000 0.189 197 E C 2.073 178.682 176.600 0.015 0.000 1.054 197 E CA -0.366 56.037 56.400 0.005 0.000 0.874 197 E CB 0.445 30.145 29.700 0.000 0.000 1.011 197 E HN 0.277 nan 8.360 nan 0.000 0.474 198 L N 0.117 121.351 121.223 0.019 0.000 2.046 198 L HA -0.082 4.280 4.340 0.037 0.000 0.208 198 L C 0.908 177.820 176.870 0.071 0.000 1.077 198 L CA 1.443 56.304 54.840 0.035 0.000 0.747 198 L CB 0.094 42.169 42.059 0.026 0.000 0.896 198 L HN 0.056 nan 8.230 nan 0.000 0.432 199 L N -1.375 119.889 121.223 0.069 0.000 2.334 199 L HA 0.338 4.701 4.340 0.037 0.000 0.270 199 L C 0.481 177.375 176.870 0.039 0.000 1.018 199 L CA -0.822 54.061 54.840 0.072 0.000 0.811 199 L CB 1.493 43.599 42.059 0.079 0.000 1.271 199 L HN 0.083 nan 8.230 nan 0.000 0.443 200 T N -1.658 112.914 114.554 0.030 0.000 2.795 200 T HA 0.133 4.505 4.350 0.037 0.000 0.314 200 T C 1.359 176.060 174.700 0.002 0.000 1.069 200 T CA -0.434 61.674 62.100 0.013 0.000 1.071 200 T CB 0.713 69.586 68.868 0.007 0.000 0.988 200 T HN 0.470 nan 8.240 nan 0.000 0.543 201 L N 1.262 122.481 121.223 -0.006 0.000 1.990 201 L HA -0.152 4.210 4.340 0.037 0.000 0.213 201 L C 3.191 180.044 176.870 -0.027 0.000 1.072 201 L CA 1.993 56.824 54.840 -0.015 0.000 0.755 201 L CB -1.118 40.931 42.059 -0.017 0.000 0.889 201 L HN 0.981 nan 8.230 nan 0.000 0.432 202 A N -1.153 121.649 122.820 -0.030 0.000 1.908 202 A HA -0.217 4.125 4.320 0.037 0.000 0.218 202 A C 2.469 180.010 177.584 -0.071 0.000 1.181 202 A CA 2.234 54.242 52.037 -0.049 0.000 0.627 202 A CB -0.609 18.367 19.000 -0.040 0.000 0.818 202 A HN 0.412 nan 8.150 nan 0.000 0.445 203 S N -0.793 114.879 115.700 -0.046 0.000 2.371 203 S HA -0.105 4.388 4.470 0.037 0.000 0.224 203 S C 2.059 176.627 174.600 -0.052 0.000 1.029 203 S CA 1.171 59.342 58.200 -0.049 0.000 0.978 203 S CB -0.270 62.931 63.200 0.001 0.000 0.833 203 S HN 0.609 nan 8.310 nan 0.000 0.466 204 R N 0.839 121.325 120.500 -0.023 0.000 2.091 204 R HA -0.134 4.228 4.340 0.037 0.000 0.238 204 R C 2.541 178.814 176.300 -0.045 0.000 1.136 204 R CA 1.502 57.594 56.100 -0.013 0.000 0.959 204 R CB -0.278 30.021 30.300 -0.002 0.000 0.856 204 R HN 0.264 nan 8.270 nan 0.000 0.437 205 Q N 0.663 120.421 119.800 -0.071 0.000 2.083 205 Q HA -0.190 4.172 4.340 0.037 0.000 0.198 205 Q C 1.999 177.892 176.000 -0.177 0.000 0.969 205 Q CA 1.615 57.367 55.803 -0.086 0.000 0.838 205 Q CB -0.074 28.619 28.738 -0.075 0.000 0.900 205 Q HN 0.131 nan 8.270 nan 0.000 0.436 206 Q N -0.316 119.313 119.800 -0.285 0.000 2.096 206 Q HA -0.143 4.219 4.340 0.037 0.000 0.204 206 Q C 1.819 177.399 176.000 -0.700 0.000 0.982 206 Q CA 1.656 57.098 55.803 -0.602 0.000 0.850 206 Q CB -0.559 27.747 28.738 -0.721 0.000 0.901 206 Q HN 0.462 nan 8.270 nan 0.000 0.422 207 L N -0.360 120.671 121.223 -0.319 0.000 2.056 207 L HA -0.027 4.335 4.340 0.037 0.000 0.207 207 L C 2.171 179.074 176.870 0.056 0.000 1.078 207 L CA 1.594 56.434 54.840 -0.000 0.000 0.749 207 L CB -0.616 41.508 42.059 0.108 0.000 0.901 207 L HN 0.424 nan 8.230 nan 0.000 0.433 208 I N -0.546 120.031 120.570 0.012 0.000 2.286 208 I HA -0.287 3.905 4.170 0.037 0.000 0.248 208 I C 1.833 177.977 176.117 0.045 0.000 1.115 208 I CA 1.418 62.766 61.300 0.080 0.000 1.392 208 I CB -0.278 37.796 38.000 0.122 0.000 1.065 208 I HN 0.364 nan 8.210 nan 0.000 0.418 209 D N 0.252 120.612 120.400 -0.067 0.000 2.104 209 D HA -0.237 4.425 4.640 0.037 0.000 0.194 209 D C 1.921 178.226 176.300 0.008 0.000 0.994 209 D CA 1.210 55.153 54.000 -0.094 0.000 0.830 209 D CB -0.347 40.320 40.800 -0.221 0.000 0.959 209 D HN 0.387 nan 8.370 nan 0.000 0.452 210 W N 0.883 122.180 121.300 -0.004 0.000 2.355 210 W HA -0.033 4.649 4.660 0.036 0.000 0.309 210 W C 2.460 178.968 176.519 -0.018 0.000 1.206 210 W CA 0.512 57.847 57.345 -0.015 0.000 1.284 210 W CB -1.046 28.402 29.460 -0.020 0.000 1.145 210 W HN 0.082 nan 8.180 nan 0.000 0.502 211 M N -0.055 119.682 119.600 0.229 0.000 2.159 211 M HA -0.190 4.312 4.480 0.037 0.000 0.263 211 M C 1.692 178.020 176.300 0.046 0.000 1.063 211 M CA 1.654 57.028 55.300 0.123 0.000 1.110 211 M CB -0.677 31.995 32.600 0.121 0.000 1.374 211 M HN 0.007 nan 8.290 nan 0.000 0.411 212 E N 0.296 120.498 120.200 0.004 0.000 2.274 212 E HA -0.064 4.309 4.350 0.037 0.000 0.194 212 E C 1.456 178.026 176.600 -0.051 0.000 0.996 212 E CA 0.876 57.214 56.400 -0.104 0.000 0.840 212 E CB -0.053 29.535 29.700 -0.187 0.000 0.772 212 E HN 0.470 nan 8.360 nan 0.000 0.491 213 A N 1.663 124.493 122.820 0.017 0.000 2.370 213 A HA 0.003 4.345 4.320 0.037 0.000 0.238 213 A C 0.228 177.834 177.584 0.038 0.000 1.289 213 A CA -0.316 51.742 52.037 0.034 0.000 0.885 213 A CB -0.120 18.926 19.000 0.077 0.000 0.961 213 A HN 0.040 nan 8.150 nan 0.000 0.499 214 D N 0.400 120.817 120.400 0.028 0.000 2.493 214 D HA 0.049 4.712 4.640 0.037 0.000 0.240 214 D C 0.881 177.190 176.300 0.015 0.000 1.142 214 D CA 0.474 54.488 54.000 0.023 0.000 0.872 214 D CB 0.785 41.594 40.800 0.015 0.000 1.173 214 D HN 0.019 nan 8.370 nan 0.000 0.467 215 K N 2.947 123.360 120.400 0.022 0.000 2.374 215 K HA 0.098 4.440 4.320 0.037 0.000 0.196 215 K C 1.060 177.673 176.600 0.022 0.000 1.023 215 K CA 0.072 56.373 56.287 0.022 0.000 1.103 215 K CB 0.491 33.010 32.500 0.031 0.000 0.848 215 K HN 0.296 nan 8.250 nan 0.000 0.528 216 V N 0.244 120.170 119.914 0.020 0.000 2.502 216 V HA 0.076 4.218 4.120 0.037 0.000 0.234 216 V C 2.049 178.143 176.094 -0.001 0.000 1.072 216 V CA 1.618 63.927 62.300 0.015 0.000 1.094 216 V CB -0.299 31.534 31.823 0.016 0.000 0.761 216 V HN 0.181 nan 8.190 nan 0.000 0.489 217 A N 0.170 122.987 122.820 -0.004 0.000 2.044 217 A HA 0.240 4.582 4.320 0.037 0.000 0.213 217 A C 2.213 179.788 177.584 -0.014 0.000 1.169 217 A CA 1.173 53.203 52.037 -0.012 0.000 0.724 217 A CB -0.883 18.109 19.000 -0.014 0.000 0.840 217 A HN 0.514 nan 8.150 nan 0.000 0.463 218 G N 1.183 109.976 108.800 -0.012 0.000 2.476 218 G HA2 -0.202 3.780 3.960 0.037 0.000 0.218 218 G HA3 -0.202 3.780 3.960 0.037 0.000 0.218 218 G C -0.249 174.635 174.900 -0.027 0.000 1.164 218 G CA 1.444 46.531 45.100 -0.021 0.000 0.768 218 G HN 0.497 nan 8.290 nan 0.000 0.560 219 P HA -0.044 nan 4.420 nan 0.000 0.216 219 P C 2.068 179.351 177.300 -0.028 0.000 1.150 219 P CA 0.713 63.800 63.100 -0.022 0.000 0.837 219 P CB -0.108 31.584 31.700 -0.013 0.000 0.786 220 L N -1.711 119.495 121.223 -0.028 0.000 2.056 220 L HA -0.143 4.220 4.340 0.037 0.000 0.207 220 L C 2.477 179.320 176.870 -0.046 0.000 1.078 220 L CA 1.339 56.158 54.840 -0.034 0.000 0.749 220 L CB -1.053 40.988 42.059 -0.030 0.000 0.901 220 L HN -0.021 nan 8.230 nan 0.000 0.433 221 L N -0.472 120.725 121.223 -0.043 0.000 2.027 221 L HA -0.197 4.165 4.340 0.037 0.000 0.206 221 L C 2.856 179.684 176.870 -0.070 0.000 1.074 221 L CA 1.252 56.059 54.840 -0.055 0.000 0.745 221 L CB -0.450 41.588 42.059 -0.035 0.000 0.898 221 L HN 0.179 nan 8.230 nan 0.000 0.433 222 R N -0.664 119.804 120.500 -0.054 0.000 2.081 222 R HA -0.188 4.175 4.340 0.037 0.000 0.235 222 R C 2.630 178.893 176.300 -0.061 0.000 1.131 222 R CA 1.665 57.734 56.100 -0.052 0.000 0.960 222 R CB -0.239 30.035 30.300 -0.042 0.000 0.856 222 R HN 0.238 nan 8.270 nan 0.000 0.436 223 S N -0.443 115.223 115.700 -0.057 0.000 2.368 223 S HA -0.100 4.392 4.470 0.037 0.000 0.224 223 S C 1.924 176.475 174.600 -0.081 0.000 1.029 223 S CA 1.185 59.351 58.200 -0.057 0.000 0.988 223 S CB -0.158 63.014 63.200 -0.046 0.000 0.838 223 S HN 0.505 nan 8.310 nan 0.000 0.462 224 A N 1.117 123.880 122.820 -0.096 0.000 1.930 224 A HA 0.265 4.607 4.320 0.037 0.000 0.217 224 A C 1.092 178.563 177.584 -0.189 0.000 1.175 224 A CA 0.579 52.542 52.037 -0.124 0.000 0.627 224 A CB -0.480 18.452 19.000 -0.114 0.000 0.815 224 A HN 0.546 nan 8.150 nan 0.000 0.443 225 L N -0.046 121.035 121.223 -0.236 0.000 2.456 225 L HA 0.281 4.643 4.340 0.037 0.000 0.257 225 L C -2.185 174.475 176.870 -0.351 0.000 1.162 225 L CA -2.138 52.450 54.840 -0.421 0.000 0.808 225 L CB 0.147 41.927 42.059 -0.465 0.000 1.136 225 L HN 0.046 nan 8.230 nan 0.000 0.466 226 P HA 0.085 nan 4.420 nan 0.000 0.269 226 P C -0.769 176.539 177.300 0.014 0.000 1.215 226 P CA -0.355 62.635 63.100 -0.183 0.000 0.780 226 P CB 0.525 32.161 31.700 -0.107 0.000 0.898 227 A N 2.182 125.030 122.820 0.046 0.000 2.547 227 A HA 0.381 4.723 4.320 0.037 0.000 0.233 227 A C 1.630 179.313 177.584 0.166 0.000 1.067 227 A CA 0.883 52.965 52.037 0.076 0.000 0.763 227 A CB -1.379 17.644 19.000 0.038 0.000 1.007 227 A HN 0.894 nan 8.150 nan 0.000 0.506 228 G N -0.377 108.498 108.800 0.125 0.000 2.253 228 G HA2 -0.265 3.718 3.960 0.037 0.000 0.251 228 G HA3 -0.265 3.718 3.960 0.037 0.000 0.251 228 G C 0.101 175.074 174.900 0.121 0.000 0.998 228 G CA 0.408 45.566 45.100 0.098 0.000 0.621 228 G HN 0.861 nan 8.290 nan 0.000 0.524 229 W N 0.714 121.984 121.300 -0.051 0.000 2.193 229 W HA 0.571 5.250 4.660 0.031 0.000 0.338 229 W C 0.701 177.221 176.519 0.002 0.000 1.310 229 W CA -0.311 57.006 57.345 -0.047 0.000 1.243 229 W CB 0.055 29.448 29.460 -0.112 0.000 1.165 229 W HN 0.151 nan 8.180 nan 0.000 0.566 230 F N 5.766 125.740 119.950 0.042 0.000 2.427 230 F HA 0.426 4.975 4.527 0.036 0.000 0.352 230 F C -0.482 175.381 175.800 0.105 0.000 1.100 230 F CA -0.867 57.156 58.000 0.037 0.000 1.191 230 F CB 0.253 39.234 39.000 -0.031 0.000 1.128 230 F HN 0.099 nan 8.300 nan 0.000 0.533 231 I N 5.905 126.247 120.570 -0.381 0.000 2.548 231 I HA 0.681 4.873 4.170 0.037 0.000 0.287 231 I C -1.622 174.298 176.117 -0.328 0.000 1.103 231 I CA -0.489 60.730 61.300 -0.136 0.000 1.049 231 I CB 1.485 39.476 38.000 -0.014 0.000 1.232 231 I HN 0.680 nan 8.210 nan 0.000 0.429 232 A N 6.998 129.780 122.820 -0.063 0.000 2.343 232 A HA 0.839 5.181 4.320 0.037 0.000 0.308 232 A C -1.269 176.358 177.584 0.071 0.000 1.092 232 A CA -0.363 51.674 52.037 -0.000 0.000 0.751 232 A CB 0.803 19.906 19.000 0.171 0.000 1.203 232 A HN 0.771 nan 8.150 nan 0.000 0.452 233 D N 0.974 121.399 120.400 0.042 0.000 2.626 233 D HA 0.653 5.315 4.640 0.037 0.000 0.278 233 D C -1.242 175.079 176.300 0.034 0.000 1.211 233 D CA -0.660 53.366 54.000 0.043 0.000 0.903 233 D CB 1.791 42.605 40.800 0.024 0.000 1.408 233 D HN 0.265 nan 8.370 nan 0.000 0.454 234 K N 0.268 120.682 120.400 0.023 0.000 2.513 234 K HA 0.419 4.762 4.320 0.037 0.000 0.251 234 K C -1.243 175.359 176.600 0.004 0.000 0.939 234 K CA -0.391 55.905 56.287 0.015 0.000 0.793 234 K CB 1.934 34.445 32.500 0.018 0.000 1.241 234 K HN 0.599 nan 8.250 nan 0.000 0.431 235 S N 1.210 116.912 115.700 0.003 0.000 2.739 235 S HA 0.959 5.451 4.470 0.037 0.000 0.306 235 S C -0.058 174.559 174.600 0.029 0.000 1.115 235 S CA -0.500 57.700 58.200 0.001 0.000 0.985 235 S CB 1.756 64.949 63.200 -0.012 0.000 1.133 235 S HN 0.786 nan 8.310 nan 0.000 0.541 236 G N -0.958 107.869 108.800 0.046 0.000 2.698 236 G HA2 0.769 4.752 3.960 0.037 0.000 0.293 236 G HA3 0.769 4.752 3.960 0.037 0.000 0.293 236 G C -1.496 173.445 174.900 0.068 0.000 1.437 236 G CA -0.431 44.715 45.100 0.077 0.000 0.852 236 G HN 1.315 nan 8.290 nan 0.000 0.499 237 A N -0.622 122.230 122.820 0.054 0.000 2.520 237 A HA 0.988 5.330 4.320 0.037 0.000 0.298 237 A C 0.031 177.644 177.584 0.049 0.000 1.051 237 A CA 0.056 52.120 52.037 0.045 0.000 0.690 237 A CB 1.842 20.843 19.000 0.002 0.000 1.281 237 A HN 1.978 nan 8.150 nan 0.000 0.402 241 R N -0.191 120.329 120.500 0.033 0.000 3.641 241 R HA -0.230 4.132 4.340 0.037 0.000 0.286 241 R C 0.727 177.056 176.300 0.048 0.000 1.153 241 R CA 0.838 56.959 56.100 0.036 0.000 0.775 241 R CB -2.137 28.184 30.300 0.035 0.000 1.215 241 R HN 1.109 nan 8.270 nan 0.000 0.474 242 G N -0.307 108.520 108.800 0.045 0.000 2.168 242 G HA2 -0.408 3.574 3.960 0.037 0.000 0.263 242 G HA3 -0.408 3.574 3.960 0.037 0.000 0.263 242 G C 0.151 175.095 174.900 0.073 0.000 0.977 242 G CA 0.557 45.687 45.100 0.051 0.000 0.659 242 G HN 0.932 nan 8.290 nan 0.000 0.533 243 S N -0.251 115.500 115.700 0.085 0.000 2.549 243 S HA 0.647 5.140 4.470 0.037 0.000 0.283 243 S C 0.292 174.961 174.600 0.116 0.000 1.320 243 S CA 0.534 58.807 58.200 0.122 0.000 1.058 243 S CB 1.406 64.681 63.200 0.125 0.000 0.882 243 S HN 1.524 nan 8.310 nan 0.000 0.498 244 R N 0.907 121.495 120.500 0.147 0.000 2.716 244 R HA 0.834 5.196 4.340 0.037 0.000 0.271 244 R C -0.419 175.969 176.300 0.147 0.000 1.028 244 R CA -0.951 55.220 56.100 0.118 0.000 0.883 244 R CB 0.929 31.263 30.300 0.058 0.000 1.250 244 R HN 0.992 nan 8.270 nan 0.000 0.465 245 G N 0.602 109.443 108.800 0.068 0.000 2.506 245 G HA2 0.563 4.545 3.960 0.037 0.000 0.292 245 G HA3 0.563 4.545 3.960 0.037 0.000 0.292 245 G C -1.990 172.800 174.900 -0.183 0.000 1.425 245 G CA -0.637 44.389 45.100 -0.124 0.000 0.788 245 G HN 0.727 nan 8.290 nan 0.000 0.490 246 I N -0.059 120.291 120.570 -0.367 0.000 2.842 246 I HA 0.659 4.851 4.170 0.037 0.000 0.297 246 I C -1.208 174.751 176.117 -0.263 0.000 1.380 246 I CA -1.379 59.792 61.300 -0.214 0.000 1.018 246 I CB 2.232 40.164 38.000 -0.114 0.000 1.311 246 I HN 0.761 nan 8.210 nan 0.000 0.439 247 I N 4.172 124.667 120.570 -0.125 0.000 2.646 247 I HA 0.994 5.186 4.170 0.037 0.000 0.299 247 I C -0.958 175.158 176.117 -0.002 0.000 1.036 247 I CA -0.453 60.805 61.300 -0.069 0.000 1.074 247 I CB 1.950 39.944 38.000 -0.010 0.000 1.258 247 I HN 0.645 nan 8.210 nan 0.000 0.430 248 A N 3.954 126.790 122.820 0.027 0.000 2.566 248 A HA 0.867 5.209 4.320 0.037 0.000 0.297 248 A C -1.198 176.463 177.584 0.129 0.000 1.059 248 A CA -0.479 51.607 52.037 0.082 0.000 0.691 248 A CB 1.614 20.664 19.000 0.085 0.000 1.282 248 A HN 1.272 nan 8.150 nan 0.000 0.401 249 A N 1.907 124.842 122.820 0.191 0.000 2.287 249 A HA 0.778 5.121 4.320 0.037 0.000 0.317 249 A C -0.382 177.424 177.584 0.371 0.000 1.220 249 A CA -0.346 51.836 52.037 0.241 0.000 0.835 249 A CB 0.156 19.299 19.000 0.237 0.000 1.180 249 A HN 2.067 nan 8.150 nan 0.000 0.500 250 L N 0.536 121.982 121.223 0.371 0.000 2.409 250 L HA 1.093 5.455 4.340 0.037 0.000 0.255 250 L C -0.216 176.865 176.870 0.352 0.000 1.027 250 L CA -0.663 54.447 54.840 0.450 0.000 0.834 250 L CB 2.154 44.468 42.059 0.424 0.000 1.426 250 L HN 1.076 nan 8.230 nan 0.000 0.411 251 G N 0.086 108.976 108.800 0.149 0.000 2.451 251 G HA2 0.541 4.523 3.960 0.037 0.000 0.292 251 G HA3 0.541 4.523 3.960 0.037 0.000 0.292 251 G C -3.392 170.791 174.900 -1.196 0.000 1.427 251 G CA -0.721 44.142 45.100 -0.395 0.000 0.792 251 G HN 0.534 nan 8.290 nan 0.000 0.498 255 G N 2.052 110.817 108.800 -0.058 0.000 2.166 255 G HA2 -0.315 3.668 3.960 0.037 0.000 0.260 255 G HA3 -0.315 3.668 3.960 0.037 0.000 0.260 255 G C 0.356 175.315 174.900 0.100 0.000 0.986 255 G CA 1.000 46.156 45.100 0.093 0.000 0.683 255 G HN 0.342 nan 8.290 nan 0.000 0.527 256 K N 0.554 120.904 120.400 -0.083 0.000 2.482 256 K HA 0.532 4.874 4.320 0.037 0.000 0.251 256 K C -2.755 173.607 176.600 -0.398 0.000 0.936 256 K CA -2.240 53.860 56.287 -0.311 0.000 0.791 256 K CB 2.820 35.193 32.500 -0.212 0.000 1.213 256 K HN -0.016 nan 8.250 nan 0.000 0.428 257 P HA 0.084 nan 4.420 nan 0.000 0.275 257 P C -0.331 176.883 177.300 -0.142 0.000 1.228 257 P CA -0.197 62.692 63.100 -0.352 0.000 0.786 257 P CB 1.425 32.832 31.700 -0.489 0.000 0.927 258 S N 0.993 116.725 115.700 0.053 0.000 2.728 258 S HA 0.251 4.744 4.470 0.037 0.000 0.257 258 S C 0.516 175.173 174.600 0.095 0.000 1.060 258 S CA -0.378 57.868 58.200 0.077 0.000 1.126 258 S CB 0.415 63.702 63.200 0.145 0.000 1.099 258 S HN 0.494 nan 8.310 nan 0.000 0.617 259 R N 0.386 120.988 120.500 0.171 0.000 2.668 259 R HA 0.595 4.957 4.340 0.037 0.000 0.272 259 R C -1.904 174.473 176.300 0.128 0.000 1.019 259 R CA -0.723 55.440 56.100 0.104 0.000 0.894 259 R CB 1.203 31.533 30.300 0.050 0.000 1.228 259 R HN 0.179 nan 8.270 nan 0.000 0.460 260 I N 3.922 124.523 120.570 0.051 0.000 2.412 260 I HA 0.411 4.603 4.170 0.037 0.000 0.296 260 I C -0.447 175.671 176.117 0.002 0.000 0.987 260 I CA -0.783 60.544 61.300 0.046 0.000 1.180 260 I CB 1.772 39.780 38.000 0.014 0.000 1.340 260 I HN 0.331 nan 8.210 nan 0.000 0.455 261 V N 6.725 126.644 119.914 0.008 0.000 2.588 261 V HA 0.510 4.652 4.120 0.037 0.000 0.304 261 V C -0.283 175.744 176.094 -0.110 0.000 1.042 261 V CA -0.674 61.580 62.300 -0.077 0.000 0.877 261 V CB 2.760 34.601 31.823 0.030 0.000 0.996 261 V HN 0.439 nan 8.190 nan 0.000 0.425 262 V N 6.081 125.867 119.914 -0.214 0.000 2.531 262 V HA 0.585 4.727 4.120 0.037 0.000 0.301 262 V C -0.603 175.332 176.094 -0.265 0.000 1.034 262 V CA -0.352 61.812 62.300 -0.225 0.000 0.865 262 V CB 1.879 33.618 31.823 -0.141 0.000 0.995 262 V HN 0.719 nan 8.190 nan 0.000 0.424 263 I N 5.112 125.483 120.570 -0.331 0.000 2.466 263 I HA 0.572 4.764 4.170 0.037 0.000 0.289 263 I C -1.293 174.516 176.117 -0.512 0.000 1.026 263 I CA -0.597 60.558 61.300 -0.240 0.000 1.078 263 I CB 1.910 39.879 38.000 -0.051 0.000 1.249 263 I HN 0.447 nan 8.210 nan 0.000 0.429 264 Y N 2.859 122.980 120.300 -0.299 0.000 2.536 264 Y HA 0.696 5.268 4.550 0.037 0.000 0.347 264 Y C 0.250 175.926 175.900 -0.373 0.000 1.000 264 Y CA -0.736 57.132 58.100 -0.387 0.000 1.051 264 Y CB 2.504 40.588 38.460 -0.626 0.000 1.259 264 Y HN 0.451 nan 8.280 nan 0.000 0.468 265 T N 0.538 115.173 114.554 0.135 0.000 2.923 265 T HA 0.633 5.005 4.350 0.037 0.000 0.311 265 T C -1.330 173.582 174.700 0.354 0.000 1.183 265 T CA -0.336 61.915 62.100 0.251 0.000 1.020 265 T CB 1.635 70.585 68.868 0.137 0.000 1.165 265 T HN 0.696 nan 8.240 nan 0.000 0.482 266 T N 0.820 115.600 114.554 0.377 0.000 2.883 266 T HA 0.627 4.999 4.350 0.037 0.000 0.301 266 T C 0.798 175.584 174.700 0.144 0.000 1.158 266 T CA 0.926 63.163 62.100 0.228 0.000 1.007 266 T CB 0.947 69.938 68.868 0.206 0.000 1.186 266 T HN 1.793 nan 8.240 nan 0.000 0.499 267 G N 1.584 110.440 108.800 0.092 0.000 2.176 267 G HA2 -0.206 3.776 3.960 0.037 0.000 0.253 267 G HA3 -0.206 3.776 3.960 0.037 0.000 0.253 267 G C 0.308 175.243 174.900 0.058 0.000 0.979 267 G CA 0.546 45.684 45.100 0.062 0.000 0.641 267 G HN 1.103 nan 8.290 nan 0.000 0.530 268 S N -0.445 115.294 115.700 0.065 0.000 2.565 268 S HA 0.515 5.007 4.470 0.037 0.000 0.274 268 S C 1.145 175.767 174.600 0.038 0.000 1.309 268 S CA 0.298 58.528 58.200 0.051 0.000 1.043 268 S CB 1.034 64.265 63.200 0.051 0.000 0.939 268 S HN 0.369 nan 8.310 nan 0.000 0.504 269 Q N 2.644 122.461 119.800 0.030 0.000 2.222 269 Q HA 0.400 4.763 4.340 0.037 0.000 0.206 269 Q C 0.427 176.438 176.000 0.018 0.000 0.877 269 Q CA -0.102 55.714 55.803 0.023 0.000 0.958 269 Q CB 0.436 29.185 28.738 0.019 0.000 1.075 269 Q HN 0.713 nan 8.270 nan 0.000 0.483 270 A N 1.057 123.888 122.820 0.019 0.000 2.386 270 A HA 0.364 4.706 4.320 0.037 0.000 0.248 270 A C 0.638 178.228 177.584 0.011 0.000 1.082 270 A CA -0.372 51.673 52.037 0.014 0.000 0.789 270 A CB 0.150 19.157 19.000 0.013 0.000 1.025 270 A HN 0.369 nan 8.150 nan 0.000 0.490 271 T N 0.418 114.976 114.554 0.007 0.000 2.856 271 T HA 0.223 4.595 4.350 0.037 0.000 0.306 271 T C 1.404 176.105 174.700 0.003 0.000 1.062 271 T CA 0.014 62.117 62.100 0.004 0.000 1.083 271 T CB 0.215 69.084 68.868 0.002 0.000 0.984 271 T HN 0.503 nan 8.240 nan 0.000 0.542 272 M N 0.519 120.119 119.600 0.001 0.000 2.202 272 M HA -0.117 4.385 4.480 0.037 0.000 0.262 272 M C 1.678 177.974 176.300 -0.006 0.000 1.063 272 M CA 1.754 57.053 55.300 -0.002 0.000 1.097 272 M CB -1.264 31.332 32.600 -0.006 0.000 1.382 272 M HN 0.739 nan 8.290 nan 0.000 0.413 273 D N 0.728 121.125 120.400 -0.006 0.000 2.097 273 D HA -0.151 4.511 4.640 0.037 0.000 0.195 273 D C 1.904 178.198 176.300 -0.009 0.000 0.989 273 D CA 1.441 55.435 54.000 -0.009 0.000 0.827 273 D CB 0.128 40.923 40.800 -0.008 0.000 0.966 273 D HN 0.463 nan 8.370 nan 0.000 0.456 274 E N -0.104 120.092 120.200 -0.006 0.000 2.072 274 E HA -0.137 4.235 4.350 0.037 0.000 0.191 274 E C 2.261 178.856 176.600 -0.009 0.000 0.985 274 E CA 0.612 57.008 56.400 -0.007 0.000 0.801 274 E CB 0.026 29.724 29.700 -0.003 0.000 0.750 274 E HN 0.200 nan 8.360 nan 0.000 0.452 275 R N 0.766 121.263 120.500 -0.004 0.000 2.083 275 R HA -0.109 4.253 4.340 0.037 0.000 0.237 275 R C 2.092 178.385 176.300 -0.012 0.000 1.137 275 R CA 1.450 57.548 56.100 -0.003 0.000 0.951 275 R CB -0.242 30.061 30.300 0.004 0.000 0.851 275 R HN 0.151 nan 8.270 nan 0.000 0.434 276 N N 0.539 119.231 118.700 -0.014 0.000 2.166 276 N HA -0.141 4.621 4.740 0.037 0.000 0.186 276 N C 1.696 177.191 175.510 -0.025 0.000 1.019 276 N CA 1.223 54.262 53.050 -0.020 0.000 0.856 276 N CB -0.202 38.274 38.487 -0.019 0.000 0.993 276 N HN 0.178 nan 8.380 nan 0.000 0.426 277 R N 0.513 120.998 120.500 -0.024 0.000 2.092 277 R HA 0.039 4.402 4.340 0.037 0.000 0.231 277 R C 2.069 178.349 176.300 -0.034 0.000 1.119 277 R CA 0.885 56.969 56.100 -0.028 0.000 0.970 277 R CB 0.034 30.320 30.300 -0.023 0.000 0.864 277 R HN 0.246 nan 8.270 nan 0.000 0.440 278 Q N 0.199 119.979 119.800 -0.033 0.000 2.079 278 Q HA -0.106 4.256 4.340 0.037 0.000 0.200 278 Q C 2.100 178.067 176.000 -0.055 0.000 0.974 278 Q CA 1.044 56.820 55.803 -0.045 0.000 0.840 278 Q CB -0.078 28.635 28.738 -0.042 0.000 0.898 278 Q HN 0.300 nan 8.270 nan 0.000 0.430 279 I N 0.974 121.518 120.570 -0.043 0.000 2.208 279 I HA -0.212 3.980 4.170 0.037 0.000 0.245 279 I C 2.300 178.392 176.117 -0.043 0.000 1.097 279 I CA 1.290 62.565 61.300 -0.042 0.000 1.363 279 I CB -1.594 36.386 38.000 -0.032 0.000 1.051 279 I HN 0.038 nan 8.210 nan 0.000 0.413 280 A N 0.351 123.146 122.820 -0.042 0.000 1.940 280 A HA -0.185 4.157 4.320 0.037 0.000 0.219 280 A C 2.169 179.724 177.584 -0.050 0.000 1.176 280 A CA 1.427 53.437 52.037 -0.045 0.000 0.631 280 A CB -0.405 18.569 19.000 -0.044 0.000 0.814 280 A HN 0.373 nan 8.150 nan 0.000 0.446 281 E N -0.053 120.116 120.200 -0.053 0.000 2.106 281 E HA -0.105 4.267 4.350 0.037 0.000 0.192 281 E C 1.976 178.537 176.600 -0.064 0.000 0.984 281 E CA 0.918 57.284 56.400 -0.055 0.000 0.806 281 E CB -0.391 29.276 29.700 -0.056 0.000 0.750 281 E HN 0.749 nan 8.360 nan 0.000 0.458 282 I N 0.633 121.153 120.570 -0.084 0.000 2.202 282 I HA -0.172 4.021 4.170 0.037 0.000 0.242 282 I C 2.491 178.581 176.117 -0.046 0.000 1.091 282 I CA 1.337 62.567 61.300 -0.117 0.000 1.368 282 I CB -0.597 37.304 38.000 -0.166 0.000 1.058 282 I HN 0.111 nan 8.210 nan 0.000 0.410 283 G N 0.494 109.282 108.800 -0.020 0.000 2.442 283 G HA2 -0.245 3.738 3.960 0.037 0.000 0.219 283 G HA3 -0.245 3.738 3.960 0.037 0.000 0.219 283 G C 1.860 176.749 174.900 -0.018 0.000 1.141 283 G CA 0.838 45.941 45.100 0.005 0.000 0.763 283 G HN 0.494 nan 8.290 nan 0.000 0.554 284 A N 0.524 123.319 122.820 -0.041 0.000 1.908 284 A HA -0.038 4.305 4.320 0.037 0.000 0.218 284 A C 2.638 180.205 177.584 -0.029 0.000 1.181 284 A CA 2.381 54.385 52.037 -0.056 0.000 0.627 284 A CB -0.728 18.236 19.000 -0.060 0.000 0.818 284 A HN 0.431 nan 8.150 nan 0.000 0.445 285 S N -0.903 114.805 115.700 0.013 0.000 2.387 285 S HA -0.095 4.397 4.470 0.037 0.000 0.226 285 S C 1.929 176.625 174.600 0.161 0.000 1.026 285 S CA 1.194 59.449 58.200 0.090 0.000 0.972 285 S CB -0.486 62.772 63.200 0.097 0.000 0.814 285 S HN 0.540 nan 8.310 nan 0.000 0.477 286 L N 1.825 123.142 121.223 0.157 0.000 2.013 286 L HA -0.085 4.277 4.340 0.037 0.000 0.212 286 L C 1.938 179.027 176.870 0.365 0.000 1.073 286 L CA 1.926 56.930 54.840 0.273 0.000 0.753 286 L CB -0.643 41.586 42.059 0.283 0.000 0.890 286 L HN 0.310 nan 8.230 nan 0.000 0.432 287 I N -0.223 120.457 120.570 0.184 0.000 2.286 287 I HA -0.214 3.978 4.170 0.037 0.000 0.245 287 I C 2.498 178.662 176.117 0.078 0.000 1.104 287 I CA 1.398 62.750 61.300 0.087 0.000 1.397 287 I CB -1.282 36.589 38.000 -0.216 0.000 1.072 287 I HN 0.457 nan 8.210 nan 0.000 0.417 288 K N 0.329 120.699 120.400 -0.051 0.000 2.103 288 K HA -0.190 4.152 4.320 0.037 0.000 0.207 288 K C 1.489 177.891 176.600 -0.329 0.000 1.048 288 K CA 1.421 57.566 56.287 -0.238 0.000 0.930 288 K CB -0.022 32.249 32.500 -0.382 0.000 0.716 288 K HN 0.379 nan 8.250 nan 0.000 0.444 289 H N -0.939 118.163 119.070 0.053 0.000 2.505 289 H HA -0.004 4.575 4.556 0.038 0.000 0.289 289 H C 0.219 175.637 175.328 0.150 0.000 1.052 289 H CA -0.386 55.658 56.048 -0.006 0.000 1.156 289 H CB -0.263 29.389 29.762 -0.184 0.000 1.507 289 H HN 0.324 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.368 121.300 0.114 0.000 2.388 290 W HA 0.000 4.684 4.660 0.040 0.000 0.303 290 W CA 0.000 57.444 57.345 0.166 0.000 1.226 290 W CB 0.000 29.601 29.460 0.235 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535