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 2nr4_1_A DATA FIRST_RESID 19 DATA SEQUENCE DLSSFGIREG ISEIIASTGF EHPNAAPIGI VMKGERPFVR LFKGSHTWEN DATA SEQUENCE VLKEKCLASN VVYDPILFVR STFSDLVPSE FEYVDXGEFK FPVLKEAIAW DATA SEQUENCE VVFECINLRN TDQSLVADLV PLNAGFNERN IKELPVPNRG FNAVLEATVH DATA SEQUENCE ATRYQLTGEE KYLELIRHYE SLASKCGGDA EKKAMKLIYE AL 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.446 176.300 0.243 0.000 2.045 19 D CA 0.000 54.085 54.000 0.142 0.000 0.868 19 D CB 0.000 40.839 40.800 0.065 0.000 0.688 20 L N 1.706 123.056 121.223 0.212 0.000 2.141 20 L HA -0.105 4.236 4.340 0.001 0.000 0.209 20 L C 2.441 179.457 176.870 0.243 0.000 1.094 20 L CA 1.449 56.454 54.840 0.275 0.000 0.763 20 L CB -0.389 41.805 42.059 0.225 0.000 0.908 20 L HN 0.429 nan 8.230 nan 0.000 0.437 21 S N -1.451 114.332 115.700 0.139 0.000 2.419 21 S HA -0.158 4.313 4.470 0.001 0.000 0.233 21 S C 2.025 176.645 174.600 0.034 0.000 1.016 21 S CA 1.328 59.579 58.200 0.085 0.000 0.974 21 S CB -0.358 62.872 63.200 0.050 0.000 0.786 21 S HN 0.310 nan 8.310 nan 0.000 0.492 22 S N 0.844 116.515 115.700 -0.047 0.000 2.442 22 S HA 0.147 4.618 4.470 0.001 0.000 0.236 22 S C 0.509 174.858 174.600 -0.418 0.000 1.007 22 S CA 0.878 58.904 58.200 -0.291 0.000 0.965 22 S CB -0.402 62.484 63.200 -0.523 0.000 0.773 22 S HN 0.688 nan 8.310 nan 0.000 0.504 23 F N 0.189 120.188 119.950 0.082 0.000 2.668 23 F HA 0.398 4.926 4.527 0.001 0.000 0.301 23 F C 1.551 177.387 175.800 0.060 0.000 1.106 23 F CA -0.031 58.010 58.000 0.069 0.000 1.289 23 F CB 0.305 39.291 39.000 -0.024 0.000 1.006 23 F HN 0.191 nan 8.300 nan 0.000 0.535 24 G N 0.668 109.573 108.800 0.175 0.000 2.157 24 G HA2 -0.236 3.725 3.960 0.001 0.000 0.248 24 G HA3 -0.236 3.725 3.960 0.001 0.000 0.248 24 G C 0.022 175.013 174.900 0.151 0.000 0.979 24 G CA -0.313 44.874 45.100 0.145 0.000 0.650 24 G HN 0.120 nan 8.290 nan 0.000 0.529 25 I N 2.290 122.967 120.570 0.178 0.000 2.282 25 I HA 0.442 4.613 4.170 0.001 0.000 0.290 25 I C 0.657 176.840 176.117 0.111 0.000 1.090 25 I CA -0.399 60.995 61.300 0.156 0.000 1.231 25 I CB -0.033 38.104 38.000 0.227 0.000 1.434 25 I HN 0.090 nan 8.210 nan 0.000 0.487 26 R N 3.163 123.709 120.500 0.077 0.000 2.875 26 R HA 0.439 4.780 4.340 0.001 0.000 0.251 26 R C 0.093 176.414 176.300 0.035 0.000 1.123 26 R CA -1.019 55.116 56.100 0.057 0.000 1.064 26 R CB 1.343 31.676 30.300 0.054 0.000 1.205 26 R HN 0.466 nan 8.270 nan 0.000 0.503 27 E N 0.329 120.547 120.200 0.031 0.000 2.442 27 E HA 0.187 4.537 4.350 0.001 0.000 0.262 27 E C 0.343 176.949 176.600 0.011 0.000 1.004 27 E CA 1.249 57.662 56.400 0.021 0.000 0.928 27 E CB 0.396 30.111 29.700 0.025 0.000 0.937 27 E HN 0.682 nan 8.360 nan 0.000 0.446 28 G N 3.155 111.953 108.800 -0.004 0.000 2.484 28 G HA2 -0.238 3.722 3.960 0.001 0.000 0.225 28 G HA3 -0.238 3.722 3.960 0.001 0.000 0.225 28 G C -0.495 174.376 174.900 -0.049 0.000 1.250 28 G CA -0.227 44.865 45.100 -0.014 0.000 0.926 28 G HN 0.606 nan 8.290 nan 0.000 0.581 29 I N 1.460 122.006 120.570 -0.040 0.000 2.354 29 I HA 0.429 4.600 4.170 0.001 0.000 0.286 29 I C 0.145 176.251 176.117 -0.017 0.000 1.007 29 I CA -0.433 60.828 61.300 -0.066 0.000 1.167 29 I CB 1.746 39.704 38.000 -0.069 0.000 1.320 29 I HN 0.356 nan 8.210 nan 0.000 0.458 30 S N 5.755 121.450 115.700 -0.010 0.000 2.452 30 S HA 0.237 4.708 4.470 0.001 0.000 0.284 30 S C -0.110 174.534 174.600 0.073 0.000 1.171 30 S CA -0.722 57.506 58.200 0.046 0.000 1.064 30 S CB 0.590 63.824 63.200 0.058 0.000 0.967 30 S HN 0.386 nan 8.310 nan 0.000 0.484 31 E N 3.417 123.692 120.200 0.125 0.000 2.052 31 E HA 0.304 4.655 4.350 0.001 0.000 0.283 31 E C -0.052 176.742 176.600 0.323 0.000 1.071 31 E CA -0.319 56.200 56.400 0.199 0.000 0.851 31 E CB 0.276 30.085 29.700 0.182 0.000 1.066 31 E HN 0.527 nan 8.360 nan 0.000 0.396 32 I N -0.954 119.748 120.570 0.219 0.000 3.264 32 I HA 0.544 4.715 4.170 0.001 0.000 0.309 32 I C -0.184 175.906 176.117 -0.045 0.000 1.099 32 I CA -1.283 60.094 61.300 0.130 0.000 0.989 32 I CB 0.937 38.995 38.000 0.098 0.000 1.250 32 I HN 0.196 nan 8.210 nan 0.000 0.478 33 I N 2.207 122.674 120.570 -0.172 0.000 2.336 33 I HA 0.638 4.809 4.170 0.001 0.000 0.292 33 I C 0.010 176.090 176.117 -0.061 0.000 0.991 33 I CA -0.698 60.469 61.300 -0.222 0.000 1.227 33 I CB 1.539 39.320 38.000 -0.365 0.000 1.366 33 I HN 0.815 nan 8.210 nan 0.000 0.466 34 A N 5.183 127.997 122.820 -0.012 0.000 2.289 34 A HA 0.620 4.941 4.320 0.001 0.000 0.298 34 A C 0.099 177.726 177.584 0.071 0.000 1.208 34 A CA -0.417 51.655 52.037 0.059 0.000 0.845 34 A CB 0.412 19.453 19.000 0.069 0.000 1.125 34 A HN 0.722 nan 8.150 nan 0.000 0.517 35 S N 1.795 117.558 115.700 0.104 0.000 2.489 35 S HA 0.823 5.293 4.470 0.001 0.000 0.291 35 S C 0.018 174.654 174.600 0.060 0.000 1.151 35 S CA 0.042 58.290 58.200 0.080 0.000 1.082 35 S CB 1.308 64.551 63.200 0.072 0.000 1.019 35 S HN 1.302 nan 8.310 nan 0.000 0.492 36 T N -2.641 111.860 114.554 -0.088 0.000 2.787 36 T HA 0.829 5.180 4.350 0.001 0.000 0.297 36 T C 0.157 174.660 174.700 -0.329 0.000 1.221 36 T CA -0.452 61.625 62.100 -0.037 0.000 1.006 36 T CB 1.050 69.973 68.868 0.091 0.000 1.328 36 T HN 2.177 nan 8.240 nan 0.000 0.509 37 G N 0.326 108.980 108.800 -0.244 0.000 2.858 37 G HA2 -0.063 3.898 3.960 0.001 0.000 0.272 37 G HA3 -0.063 3.898 3.960 0.001 0.000 0.272 37 G C 0.022 174.745 174.900 -0.295 0.000 1.003 37 G CA -0.301 44.683 45.100 -0.193 0.000 1.241 37 G HN 0.656 nan 8.290 nan 0.000 0.569 38 F N 0.364 120.232 119.950 -0.136 0.000 2.063 38 F HA -0.114 4.413 4.527 0.001 0.000 0.298 38 F C 2.540 178.277 175.800 -0.106 0.000 1.109 38 F CA 2.562 60.506 58.000 -0.093 0.000 1.212 38 F CB 0.060 39.058 39.000 -0.004 0.000 0.973 38 F HN 0.562 nan 8.300 nan 0.000 0.480 39 E N -2.810 117.458 120.200 0.115 0.000 2.400 39 E HA -0.018 4.333 4.350 0.001 0.000 0.195 39 E C -0.258 176.366 176.600 0.039 0.000 1.012 39 E CA 0.329 56.754 56.400 0.042 0.000 0.875 39 E CB 0.221 29.940 29.700 0.031 0.000 0.859 39 E HN 0.337 nan 8.360 nan 0.000 0.498 40 H N 0.124 119.122 119.070 -0.119 0.000 3.287 40 H HA 0.159 4.715 4.556 0.001 0.000 0.330 40 H C -2.819 172.327 175.328 -0.304 0.000 1.064 40 H CA -1.915 54.027 56.048 -0.177 0.000 1.544 40 H CB 1.120 30.795 29.762 -0.145 0.000 1.918 40 H HN -0.175 nan 8.280 nan 0.000 0.477 41 P HA 0.126 nan 4.420 nan 0.000 0.271 41 P C -0.692 176.037 177.300 -0.952 0.000 1.216 41 P CA -0.112 62.328 63.100 -1.100 0.000 0.776 41 P CB 1.107 31.697 31.700 -1.851 0.000 0.881 42 N N 1.035 119.397 118.700 -0.563 0.000 2.242 42 N HA 0.560 5.300 4.740 0.001 0.000 0.292 42 N C -1.825 173.714 175.510 0.048 0.000 1.125 42 N CA -0.578 52.379 53.050 -0.156 0.000 0.783 42 N CB 2.476 40.928 38.487 -0.059 0.000 1.558 42 N HN 0.407 nan 8.380 nan 0.000 0.472 43 A N 1.247 124.168 122.820 0.169 0.000 2.401 43 A HA 0.907 5.228 4.320 0.001 0.000 0.310 43 A C -1.390 176.221 177.584 0.045 0.000 1.075 43 A CA -0.487 51.626 52.037 0.127 0.000 0.746 43 A CB 1.612 20.675 19.000 0.105 0.000 1.277 43 A HN 0.795 nan 8.150 nan 0.000 0.425 44 A N 2.134 124.958 122.820 0.007 0.000 2.566 44 A HA 0.795 5.116 4.320 0.001 0.000 0.297 44 A C -3.298 174.257 177.584 -0.048 0.000 1.059 44 A CA -1.339 50.689 52.037 -0.014 0.000 0.691 44 A CB 1.153 20.177 19.000 0.040 0.000 1.282 44 A HN 0.479 nan 8.150 nan 0.000 0.401 45 P HA 0.432 nan 4.420 nan 0.000 0.268 45 P C -0.717 176.605 177.300 0.036 0.000 1.204 45 P CA 0.337 63.422 63.100 -0.025 0.000 0.768 45 P CB 0.344 32.105 31.700 0.102 0.000 0.842 46 I N 1.845 122.442 120.570 0.045 0.000 2.752 46 I HA 0.342 4.513 4.170 0.001 0.000 0.295 46 I C 0.391 176.524 176.117 0.027 0.000 1.219 46 I CA -0.573 60.744 61.300 0.028 0.000 1.030 46 I CB 2.174 40.184 38.000 0.015 0.000 1.259 46 I HN 0.350 nan 8.210 nan 0.000 0.423 47 G N 5.875 114.667 108.800 -0.014 0.000 2.320 47 G HA2 0.629 4.589 3.960 0.001 0.000 0.300 47 G HA3 0.629 4.589 3.960 0.001 0.000 0.300 47 G C -0.447 174.387 174.900 -0.111 0.000 1.126 47 G CA -0.324 44.753 45.100 -0.038 0.000 0.896 47 G HN 0.446 nan 8.290 nan 0.000 0.436 48 I N 2.400 122.904 120.570 -0.109 0.000 2.342 48 I HA 0.162 4.333 4.170 0.001 0.000 0.291 48 I C -0.083 175.872 176.117 -0.270 0.000 1.010 48 I CA -0.610 60.569 61.300 -0.202 0.000 1.308 48 I CB 1.774 39.684 38.000 -0.150 0.000 1.400 48 I HN 0.047 nan 8.210 nan 0.000 0.488 49 V N 7.219 126.825 119.914 -0.513 0.000 2.394 49 V HA 0.415 4.536 4.120 0.001 0.000 0.282 49 V C -0.112 175.687 176.094 -0.491 0.000 1.031 49 V CA -0.563 61.353 62.300 -0.640 0.000 0.881 49 V CB 1.422 32.496 31.823 -1.248 0.000 0.982 49 V HN 0.689 nan 8.190 nan 0.000 0.451 50 M N 6.099 125.571 119.600 -0.212 0.000 2.142 50 M HA 0.490 4.971 4.480 0.001 0.000 0.299 50 M C -0.421 175.889 176.300 0.015 0.000 0.960 50 M CA -0.308 54.958 55.300 -0.057 0.000 0.920 50 M CB 1.289 33.878 32.600 -0.018 0.000 1.541 50 M HN 0.655 nan 8.290 nan 0.000 0.429 51 K N 3.492 123.951 120.400 0.099 0.000 3.309 51 K HA 0.678 4.999 4.320 0.001 0.000 0.187 51 K C 0.479 177.134 176.600 0.093 0.000 1.085 51 K CA -0.156 56.192 56.287 0.102 0.000 0.867 51 K CB 0.261 32.845 32.500 0.140 0.000 0.846 51 K HN 0.967 nan 8.250 nan 0.000 0.522 52 G N 0.008 108.852 108.800 0.074 0.000 2.238 52 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 52 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 52 G C 0.054 174.990 174.900 0.059 0.000 0.996 52 G CA 0.028 45.163 45.100 0.058 0.000 0.632 52 G HN 0.382 nan 8.290 nan 0.000 0.503 53 E N -0.218 120.028 120.200 0.077 0.000 3.530 53 E HA 0.461 4.812 4.350 0.001 0.000 0.175 53 E C 0.483 177.134 176.600 0.084 0.000 0.861 53 E CA -0.790 55.651 56.400 0.069 0.000 1.136 53 E CB 0.080 29.811 29.700 0.053 0.000 1.859 53 E HN 0.330 nan 8.360 nan 0.000 0.369 54 R N 1.771 122.322 120.500 0.084 0.000 2.594 54 R HA 0.255 4.596 4.340 0.001 0.000 0.272 54 R C -1.959 174.418 176.300 0.129 0.000 1.074 54 R CA -1.293 54.861 56.100 0.090 0.000 1.105 54 R CB -0.342 30.001 30.300 0.071 0.000 1.008 54 R HN 0.233 nan 8.270 nan 0.000 0.472 55 P HA 0.060 nan 4.420 nan 0.000 0.272 55 P C -0.942 176.390 177.300 0.054 0.000 1.230 55 P CA 0.108 63.201 63.100 -0.012 0.000 0.788 55 P CB 0.388 31.994 31.700 -0.157 0.000 0.949 56 F N -1.035 118.831 119.950 -0.140 0.000 2.685 56 F HA 0.729 5.257 4.527 0.001 0.000 0.315 56 F C -1.237 174.486 175.800 -0.129 0.000 1.126 56 F CA -1.488 56.432 58.000 -0.134 0.000 0.950 56 F CB 1.044 39.994 39.000 -0.083 0.000 1.360 56 F HN 0.257 nan 8.300 nan 0.000 0.469 57 V N -0.467 119.494 119.914 0.077 0.000 2.914 57 V HA 0.745 4.866 4.120 0.001 0.000 0.314 57 V C -1.036 175.108 176.094 0.083 0.000 1.084 57 V CA -1.189 61.090 62.300 -0.034 0.000 0.963 57 V CB 2.054 33.842 31.823 -0.058 0.000 1.025 57 V HN 0.955 nan 8.190 nan 0.000 0.432 58 R N 3.309 123.797 120.500 -0.019 0.000 2.388 58 R HA 0.672 5.013 4.340 0.001 0.000 0.314 58 R C -1.431 174.762 176.300 -0.179 0.000 0.959 58 R CA -0.561 55.508 56.100 -0.052 0.000 0.851 58 R CB 1.773 32.020 30.300 -0.088 0.000 1.168 58 R HN 0.738 nan 8.270 nan 0.000 0.472 59 L N 3.615 124.786 121.223 -0.087 0.000 2.282 59 L HA 0.461 4.802 4.340 0.001 0.000 0.288 59 L C -0.222 176.589 176.870 -0.099 0.000 1.033 59 L CA -0.908 53.895 54.840 -0.060 0.000 0.807 59 L CB 0.632 42.780 42.059 0.149 0.000 1.209 59 L HN 0.332 nan 8.230 nan 0.000 0.423 60 F N 2.421 122.364 119.950 -0.011 0.000 2.578 60 F HA 0.065 4.593 4.527 0.001 0.000 0.381 60 F C 1.069 176.688 175.800 -0.301 0.000 1.069 60 F CA -0.104 57.826 58.000 -0.116 0.000 1.231 60 F CB 0.007 38.948 39.000 -0.098 0.000 1.086 60 F HN 0.357 nan 8.300 nan 0.000 0.564 61 K N 1.735 121.942 120.400 -0.321 0.000 2.382 61 K HA 0.359 4.679 4.320 0.001 0.000 0.275 61 K C 1.045 177.074 176.600 -0.951 0.000 1.009 61 K CA 0.723 56.334 56.287 -1.128 0.000 0.970 61 K CB 0.365 32.347 32.500 -0.862 0.000 0.934 61 K HN 0.921 nan 8.250 nan 0.000 0.479 62 G N 1.029 108.989 108.800 -1.402 0.000 2.195 62 G HA2 -0.278 3.683 3.960 0.001 0.000 0.224 62 G HA3 -0.278 3.683 3.960 0.001 0.000 0.224 62 G C 0.168 175.008 174.900 -0.100 0.000 0.990 62 G CA 0.211 44.970 45.100 -0.569 0.000 0.639 62 G HN 0.698 nan 8.290 nan 0.000 0.514 63 S N -0.711 115.011 115.700 0.036 0.000 2.645 63 S HA 0.572 5.043 4.470 0.001 0.000 0.266 63 S C 1.170 175.894 174.600 0.207 0.000 1.258 63 S CA 0.178 58.449 58.200 0.117 0.000 0.990 63 S CB 1.045 64.342 63.200 0.163 0.000 0.967 63 S HN 0.222 nan 8.310 nan 0.000 0.556 64 H N 1.199 120.381 119.070 0.188 0.000 2.389 64 H HA -0.029 4.528 4.556 0.001 0.000 0.299 64 H C 2.148 177.573 175.328 0.162 0.000 1.081 64 H CA 2.058 58.205 56.048 0.165 0.000 1.345 64 H CB -0.718 29.112 29.762 0.113 0.000 1.393 64 H HN 0.751 nan 8.280 nan 0.000 0.520 65 T N 0.497 115.216 114.554 0.275 0.000 2.684 65 T HA -0.213 4.138 4.350 0.001 0.000 0.267 65 T C 1.805 176.639 174.700 0.224 0.000 1.036 65 T CA 1.485 63.709 62.100 0.207 0.000 1.148 65 T CB -0.558 68.413 68.868 0.172 0.000 0.863 65 T HN 0.529 nan 8.240 nan 0.000 0.436 66 W N 2.074 123.417 121.300 0.072 0.000 2.335 66 W HA -0.150 4.511 4.660 0.001 0.000 0.311 66 W C 2.297 178.852 176.519 0.059 0.000 1.213 66 W CA 1.534 58.912 57.345 0.055 0.000 1.274 66 W CB -0.326 29.163 29.460 0.047 0.000 1.148 66 W HN 0.300 nan 8.180 nan 0.000 0.498 67 E N -0.106 120.102 120.200 0.014 0.000 2.077 67 E HA -0.268 4.083 4.350 0.001 0.000 0.193 67 E C 1.892 178.395 176.600 -0.161 0.000 0.989 67 E CA 1.597 57.842 56.400 -0.258 0.000 0.800 67 E CB -0.316 29.408 29.700 0.040 0.000 0.746 67 E HN 0.279 nan 8.360 nan 0.000 0.452 68 N N -0.021 118.681 118.700 0.003 0.000 2.216 68 N HA -0.112 4.628 4.740 0.001 0.000 0.183 68 N C 1.860 177.385 175.510 0.024 0.000 1.017 68 N CA 0.795 53.872 53.050 0.045 0.000 0.861 68 N CB -0.218 38.327 38.487 0.097 0.000 0.986 68 N HN 0.045 nan 8.380 nan 0.000 0.428 69 V N 1.269 121.176 119.914 -0.011 0.000 2.307 69 V HA -0.167 3.954 4.120 0.001 0.000 0.245 69 V C 2.318 178.358 176.094 -0.089 0.000 1.045 69 V CA 1.008 63.297 62.300 -0.018 0.000 1.024 69 V CB -0.465 31.359 31.823 0.001 0.000 0.651 69 V HN 0.127 nan 8.190 nan 0.000 0.449 70 L N 0.151 121.228 121.223 -0.243 0.000 1.990 70 L HA -0.237 4.104 4.340 0.001 0.000 0.213 70 L C 2.463 179.241 176.870 -0.153 0.000 1.072 70 L CA 2.196 56.867 54.840 -0.282 0.000 0.755 70 L CB -0.821 40.890 42.059 -0.581 0.000 0.889 70 L HN 0.306 nan 8.230 nan 0.000 0.432 71 K N -0.706 119.622 120.400 -0.121 0.000 2.031 71 K HA -0.125 4.196 4.320 0.001 0.000 0.205 71 K C 1.759 178.373 176.600 0.022 0.000 1.049 71 K CA 1.564 57.823 56.287 -0.046 0.000 0.939 71 K CB 0.090 32.575 32.500 -0.026 0.000 0.717 71 K HN 0.402 nan 8.250 nan 0.000 0.438 72 E N -0.124 120.129 120.200 0.087 0.000 2.389 72 E HA 0.013 4.364 4.350 0.001 0.000 0.199 72 E C -0.440 176.272 176.600 0.188 0.000 0.978 72 E CA -0.043 56.484 56.400 0.212 0.000 0.912 72 E CB 0.574 30.536 29.700 0.436 0.000 0.907 72 E HN 0.087 nan 8.360 nan 0.000 0.494 73 K N 0.058 120.516 120.400 0.096 0.000 3.077 73 K HA -0.191 4.130 4.320 0.001 0.000 0.264 73 K C -1.111 175.517 176.600 0.046 0.000 1.008 73 K CA 0.521 56.843 56.287 0.058 0.000 0.740 73 K CB -2.023 30.503 32.500 0.044 0.000 1.273 73 K HN 0.225 nan 8.250 nan 0.000 0.477 74 C N 0.212 119.526 119.300 0.022 0.000 2.880 74 C HA 0.851 5.312 4.460 0.001 0.000 0.320 74 C C -1.528 173.368 174.990 -0.157 0.000 1.176 74 C CA -0.774 58.130 59.018 -0.189 0.000 1.390 74 C CB 1.298 28.756 27.740 -0.470 0.000 1.846 74 C HN 0.527 nan 8.230 nan 0.000 0.478 75 L N 4.688 125.805 121.223 -0.178 0.000 2.545 75 L HA 0.836 5.177 4.340 0.001 0.000 0.258 75 L C -0.988 175.985 176.870 0.172 0.000 0.942 75 L CA -0.129 54.776 54.840 0.110 0.000 0.855 75 L CB 1.879 44.014 42.059 0.126 0.000 1.374 75 L HN 0.959 nan 8.230 nan 0.000 0.411 76 A N 2.257 125.266 122.820 0.314 0.000 2.342 76 A HA 0.741 5.062 4.320 0.001 0.000 0.323 76 A C -0.261 177.490 177.584 0.278 0.000 1.125 76 A CA -0.189 52.018 52.037 0.282 0.000 0.785 76 A CB 1.486 20.647 19.000 0.267 0.000 1.221 76 A HN 0.832 nan 8.150 nan 0.000 0.463 77 S N 2.537 118.444 115.700 0.344 0.000 2.580 77 S HA 0.402 4.873 4.470 0.001 0.000 0.274 77 S C -0.343 174.373 174.600 0.193 0.000 1.329 77 S CA -0.606 57.753 58.200 0.264 0.000 1.036 77 S CB 0.385 63.798 63.200 0.356 0.000 0.919 77 S HN 0.627 nan 8.310 nan 0.000 0.515 78 N N 1.498 120.263 118.700 0.108 0.000 2.461 78 N HA 0.269 5.010 4.740 0.001 0.000 0.284 78 N C -1.414 174.090 175.510 -0.010 0.000 1.049 78 N CA -0.493 52.590 53.050 0.055 0.000 0.889 78 N CB 2.037 40.513 38.487 -0.019 0.000 1.365 78 N HN 0.440 nan 8.380 nan 0.000 0.499 79 V N 2.516 122.410 119.914 -0.032 0.000 2.455 79 V HA 0.235 4.356 4.120 0.001 0.000 0.273 79 V C 0.283 176.236 176.094 -0.235 0.000 1.045 79 V CA -0.201 62.035 62.300 -0.106 0.000 0.976 79 V CB 1.108 32.840 31.823 -0.152 0.000 0.993 79 V HN 0.304 nan 8.190 nan 0.000 0.475 80 V N 6.087 125.916 119.914 -0.141 0.000 2.577 80 V HA 0.368 4.489 4.120 0.001 0.000 0.303 80 V C -0.520 175.649 176.094 0.125 0.000 1.042 80 V CA -0.476 61.768 62.300 -0.094 0.000 0.872 80 V CB 1.898 33.681 31.823 -0.067 0.000 0.998 80 V HN 0.791 nan 8.190 nan 0.000 0.423 81 Y N 0.434 120.792 120.300 0.096 0.000 2.458 81 Y HA 0.295 4.845 4.550 0.001 0.000 0.256 81 Y C 0.941 176.890 175.900 0.081 0.000 1.159 81 Y CA -1.147 56.920 58.100 -0.056 0.000 1.261 81 Y CB 0.065 38.417 38.460 -0.180 0.000 1.119 81 Y HN 0.624 nan 8.280 nan 0.000 0.524 82 D N 2.350 122.960 120.400 0.350 0.000 2.316 82 D HA 0.119 4.760 4.640 0.001 0.000 0.245 82 D C -1.700 174.891 176.300 0.485 0.000 1.171 82 D CA -2.462 51.738 54.000 0.334 0.000 0.856 82 D CB 1.547 42.452 40.800 0.175 0.000 1.090 82 D HN 0.007 nan 8.370 nan 0.000 0.476 83 P HA -0.080 nan 4.420 nan 0.000 0.221 83 P C 1.782 179.214 177.300 0.221 0.000 1.150 83 P CA 0.565 63.844 63.100 0.299 0.000 0.800 83 P CB 0.518 32.298 31.700 0.134 0.000 0.787 84 I N -0.613 120.069 120.570 0.186 0.000 2.163 84 I HA -0.251 3.919 4.170 0.001 0.000 0.243 84 I C 2.458 178.652 176.117 0.129 0.000 1.085 84 I CA 1.152 62.532 61.300 0.134 0.000 1.347 84 I CB -0.787 37.270 38.000 0.095 0.000 1.044 84 I HN -0.084 nan 8.210 nan 0.000 0.408 85 L N 0.089 121.384 121.223 0.120 0.000 2.083 85 L HA -0.190 4.151 4.340 0.001 0.000 0.209 85 L C 2.236 179.122 176.870 0.026 0.000 1.083 85 L CA 1.789 56.653 54.840 0.038 0.000 0.752 85 L CB -0.814 41.233 42.059 -0.019 0.000 0.899 85 L HN 0.049 nan 8.230 nan 0.000 0.433 86 F N -1.339 118.633 119.950 0.037 0.000 2.091 86 F HA -0.277 4.251 4.527 0.001 0.000 0.299 86 F C 2.393 178.192 175.800 -0.002 0.000 1.103 86 F CA 1.937 59.943 58.000 0.009 0.000 1.228 86 F CB -0.542 38.451 39.000 -0.011 0.000 0.984 86 F HN -0.120 nan 8.300 nan 0.000 0.477 87 V N -0.381 119.679 119.914 0.244 0.000 2.379 87 V HA -0.209 3.912 4.120 0.001 0.000 0.245 87 V C 2.313 178.542 176.094 0.225 0.000 1.044 87 V CA 1.589 64.040 62.300 0.252 0.000 1.036 87 V CB -0.517 31.465 31.823 0.265 0.000 0.664 87 V HN 0.213 nan 8.190 nan 0.000 0.453 88 R N 0.963 121.554 120.500 0.151 0.000 2.091 88 R HA -0.152 4.189 4.340 0.001 0.000 0.238 88 R C 2.553 178.890 176.300 0.062 0.000 1.136 88 R CA 1.819 57.987 56.100 0.113 0.000 0.959 88 R CB -0.591 29.746 30.300 0.062 0.000 0.856 88 R HN 0.683 nan 8.270 nan 0.000 0.437 89 S N -0.384 115.314 115.700 -0.003 0.000 2.447 89 S HA -0.065 4.405 4.470 0.001 0.000 0.233 89 S C 1.790 176.350 174.600 -0.066 0.000 1.006 89 S CA 1.355 59.529 58.200 -0.044 0.000 0.957 89 S CB -0.085 63.044 63.200 -0.117 0.000 0.773 89 S HN 0.174 nan 8.310 nan 0.000 0.507 90 T N 1.060 115.539 114.554 -0.125 0.000 2.809 90 T HA 0.206 4.556 4.350 0.001 0.000 0.260 90 T C 0.713 175.154 174.700 -0.432 0.000 1.039 90 T CA 1.014 62.897 62.100 -0.362 0.000 1.141 90 T CB -0.320 68.137 68.868 -0.686 0.000 0.869 90 T HN 0.516 nan 8.240 nan 0.000 0.437 91 F N 1.008 120.992 119.950 0.057 0.000 2.678 91 F HA 0.459 4.986 4.527 0.001 0.000 0.305 91 F C 0.966 176.799 175.800 0.055 0.000 1.090 91 F CA -0.453 57.579 58.000 0.054 0.000 1.272 91 F CB 0.407 39.438 39.000 0.052 0.000 1.060 91 F HN -0.047 nan 8.300 nan 0.000 0.576 92 S N -1.402 114.402 115.700 0.174 0.000 2.794 92 S HA 0.444 4.915 4.470 0.001 0.000 0.299 92 S C -1.528 173.131 174.600 0.098 0.000 1.179 92 S CA -0.952 57.328 58.200 0.133 0.000 0.838 92 S CB 1.691 64.964 63.200 0.121 0.000 1.206 92 S HN -0.111 nan 8.310 nan 0.000 0.523 93 D N 1.271 121.727 120.400 0.093 0.000 2.303 93 D HA 0.466 5.106 4.640 0.001 0.000 0.236 93 D C -0.581 175.775 176.300 0.094 0.000 1.068 93 D CA -0.371 53.687 54.000 0.097 0.000 0.830 93 D CB 0.655 41.517 40.800 0.104 0.000 1.109 93 D HN 0.225 nan 8.370 nan 0.000 0.496 94 L N 2.080 123.367 121.223 0.107 0.000 2.426 94 L HA 0.244 4.585 4.340 0.001 0.000 0.271 94 L C 0.495 177.467 176.870 0.170 0.000 1.169 94 L CA -0.838 54.051 54.840 0.081 0.000 0.836 94 L CB 0.461 42.500 42.059 -0.034 0.000 1.112 94 L HN 0.256 nan 8.230 nan 0.000 0.465 95 V N 0.736 120.714 119.914 0.106 0.000 2.881 95 V HA 0.166 4.287 4.120 0.001 0.000 0.303 95 V C -1.771 174.445 176.094 0.204 0.000 1.070 95 V CA -1.363 61.006 62.300 0.116 0.000 1.074 95 V CB 0.458 32.320 31.823 0.065 0.000 1.012 95 V HN 0.608 nan 8.190 nan 0.000 0.482 96 P HA -0.131 nan 4.420 nan 0.000 0.220 96 P C 1.669 179.106 177.300 0.229 0.000 1.144 96 P CA 1.898 65.085 63.100 0.145 0.000 0.800 96 P CB -0.060 31.632 31.700 -0.013 0.000 0.772 97 S N -1.023 114.752 115.700 0.125 0.000 2.515 97 S HA -0.084 4.387 4.470 0.001 0.000 0.231 97 S C 1.502 176.116 174.600 0.024 0.000 0.987 97 S CA 0.681 58.925 58.200 0.073 0.000 0.936 97 S CB -0.869 62.351 63.200 0.034 0.000 0.766 97 S HN 0.313 nan 8.310 nan 0.000 0.528 98 E N 0.000 120.187 120.200 -0.022 0.000 2.478 98 E HA 0.203 4.554 4.350 0.001 0.000 0.194 98 E C -0.664 175.662 176.600 -0.456 0.000 1.045 98 E CA 0.095 56.333 56.400 -0.270 0.000 0.868 98 E CB 0.104 29.555 29.700 -0.415 0.000 0.885 98 E HN 0.565 nan 8.360 nan 0.000 0.505 99 F N 1.128 120.988 119.950 -0.151 0.000 2.523 99 F HA 0.294 4.822 4.527 0.001 0.000 0.329 99 F C 0.542 176.211 175.800 -0.218 0.000 1.061 99 F CA -1.075 56.774 58.000 -0.252 0.000 0.967 99 F CB 1.358 40.141 39.000 -0.362 0.000 1.218 99 F HN -0.180 nan 8.300 nan 0.000 0.480 100 E N 0.131 120.244 120.200 -0.145 0.000 2.416 100 E HA 0.472 4.823 4.350 0.001 0.000 0.273 100 E C -2.176 174.180 176.600 -0.406 0.000 0.935 100 E CA -0.909 55.419 56.400 -0.120 0.000 0.784 100 E CB 2.016 31.669 29.700 -0.079 0.000 1.301 100 E HN 0.564 nan 8.360 nan 0.000 0.454 101 Y N 0.447 120.666 120.300 -0.136 0.000 2.341 101 Y HA 0.477 5.028 4.550 0.001 0.000 0.337 101 Y C 0.174 175.979 175.900 -0.157 0.000 1.014 101 Y CA -0.760 57.249 58.100 -0.152 0.000 1.111 101 Y CB 2.094 40.500 38.460 -0.089 0.000 1.194 101 Y HN 0.509 nan 8.280 nan 0.000 0.462 102 V N -1.240 118.591 119.914 -0.138 0.000 3.126 102 V HA 0.566 4.687 4.120 0.001 0.000 0.314 102 V C -0.358 175.738 176.094 0.003 0.000 1.138 102 V CA -1.151 61.059 62.300 -0.149 0.000 1.034 102 V CB 1.880 33.346 31.823 -0.596 0.000 1.075 102 V HN 0.594 nan 8.190 nan 0.000 0.442 106 E N 0.775 120.877 120.200 -0.164 0.000 2.277 106 E HA 0.585 4.936 4.350 0.001 0.000 0.274 106 E C -0.842 175.562 176.600 -0.326 0.000 1.022 106 E CA -0.313 55.904 56.400 -0.305 0.000 0.853 106 E CB 1.161 30.553 29.700 -0.514 0.000 1.086 106 E HN 0.774 nan 8.360 nan 0.000 0.397 107 F N -1.338 118.672 119.950 0.101 0.000 2.183 107 F HA -0.105 4.423 4.527 0.001 0.000 0.318 107 F C 0.007 175.974 175.800 0.278 0.000 1.259 107 F CA -0.417 57.691 58.000 0.181 0.000 0.912 107 F CB -0.973 38.134 39.000 0.179 0.000 4.135 107 F HN 0.524 nan 8.300 nan 0.000 0.137 108 K N 0.455 121.170 120.400 0.525 0.000 2.109 108 K HA 0.882 5.203 4.320 0.001 0.000 0.243 108 K C -1.215 175.690 176.600 0.509 0.000 1.006 108 K CA -0.541 55.994 56.287 0.413 0.000 0.917 108 K CB 0.670 33.373 32.500 0.337 0.000 1.081 108 K HN 0.461 nan 8.250 nan 0.000 0.468 109 F N 1.767 121.759 119.950 0.071 0.000 2.596 109 F HA 0.387 4.914 4.527 0.001 0.000 0.311 109 F C -2.503 173.003 175.800 -0.491 0.000 1.116 109 F CA -2.170 55.680 58.000 -0.250 0.000 0.957 109 F CB 2.068 40.854 39.000 -0.357 0.000 1.250 109 F HN 0.364 nan 8.300 nan 0.000 0.444 110 P HA 0.310 nan 4.420 nan 0.000 0.276 110 P C -1.176 175.745 177.300 -0.631 0.000 1.235 110 P CA -0.012 62.359 63.100 -1.215 0.000 0.772 110 P CB 1.531 32.491 31.700 -1.235 0.000 0.871 111 V N 1.714 121.333 119.914 -0.491 0.000 3.074 111 V HA 0.517 4.637 4.120 0.001 0.000 0.314 111 V C -0.136 175.818 176.094 -0.234 0.000 1.117 111 V CA -1.458 60.648 62.300 -0.323 0.000 1.014 111 V CB 1.588 33.041 31.823 -0.618 0.000 1.057 111 V HN 0.246 nan 8.190 nan 0.000 0.438 112 L N 1.776 122.862 121.223 -0.229 0.000 2.416 112 L HA 0.360 4.701 4.340 0.001 0.000 0.272 112 L C 1.550 178.277 176.870 -0.239 0.000 1.161 112 L CA -0.190 54.444 54.840 -0.343 0.000 0.845 112 L CB 0.595 42.457 42.059 -0.329 0.000 1.119 112 L HN 0.806 nan 8.230 nan 0.000 0.464 113 K N 1.259 121.512 120.400 -0.244 0.000 2.147 113 K HA -0.113 4.208 4.320 0.001 0.000 0.205 113 K C 1.014 177.550 176.600 -0.105 0.000 1.049 113 K CA 1.022 57.224 56.287 -0.142 0.000 0.936 113 K CB 0.178 32.605 32.500 -0.121 0.000 0.722 113 K HN 0.504 nan 8.250 nan 0.000 0.446 114 E N 0.259 120.375 120.200 -0.140 0.000 2.465 114 E HA 0.093 4.444 4.350 0.001 0.000 0.191 114 E C -0.123 176.407 176.600 -0.117 0.000 1.053 114 E CA -0.040 56.292 56.400 -0.112 0.000 0.869 114 E CB 0.234 29.865 29.700 -0.114 0.000 0.977 114 E HN 0.207 nan 8.360 nan 0.000 0.483 115 A N 1.478 124.236 122.820 -0.104 0.000 2.511 115 A HA 0.057 4.377 4.320 0.001 0.000 0.242 115 A C 1.384 178.888 177.584 -0.132 0.000 1.069 115 A CA -0.220 51.763 52.037 -0.090 0.000 0.763 115 A CB 0.174 19.188 19.000 0.024 0.000 1.001 115 A HN 0.011 nan 8.150 nan 0.000 0.498 116 I N 1.011 121.425 120.570 -0.261 0.000 2.233 116 I HA -0.025 4.146 4.170 0.001 0.000 0.243 116 I C 1.390 177.199 176.117 -0.513 0.000 1.093 116 I CA 2.084 63.139 61.300 -0.409 0.000 1.380 116 I CB -1.469 36.184 38.000 -0.579 0.000 1.067 116 I HN 0.697 nan 8.210 nan 0.000 0.413 117 A N 0.462 123.083 122.820 -0.333 0.000 2.520 117 A HA 0.592 4.912 4.320 0.001 0.000 0.298 117 A C -1.443 176.147 177.584 0.010 0.000 1.051 117 A CA -0.593 51.308 52.037 -0.227 0.000 0.690 117 A CB 1.237 20.150 19.000 -0.145 0.000 1.281 117 A HN 0.345 nan 8.150 nan 0.000 0.402 118 W N 0.877 122.194 121.300 0.028 0.000 2.950 118 W HA 0.746 5.406 4.660 0.001 0.000 0.340 118 W C -2.086 174.336 176.519 -0.162 0.000 1.139 118 W CA -1.163 56.154 57.345 -0.046 0.000 1.188 118 W CB 1.166 30.587 29.460 -0.065 0.000 1.426 118 W HN 0.502 nan 8.180 nan 0.000 0.531 119 V N 2.663 122.626 119.914 0.081 0.000 2.577 119 V HA 0.261 4.382 4.120 0.001 0.000 0.303 119 V C -0.212 175.729 176.094 -0.256 0.000 1.042 119 V CA -0.916 61.193 62.300 -0.320 0.000 0.872 119 V CB 1.514 32.906 31.823 -0.718 0.000 0.998 119 V HN 0.420 nan 8.190 nan 0.000 0.423 120 V N 5.417 125.237 119.914 -0.157 0.000 2.461 120 V HA 0.469 4.590 4.120 0.001 0.000 0.275 120 V C -0.476 175.374 176.094 -0.408 0.000 1.047 120 V CA -0.041 62.140 62.300 -0.197 0.000 0.955 120 V CB 0.727 32.495 31.823 -0.092 0.000 0.988 120 V HN 0.640 nan 8.190 nan 0.000 0.471 121 F N 2.145 122.020 119.950 -0.125 0.000 2.508 121 F HA 0.445 4.973 4.527 0.002 0.000 0.325 121 F C 0.414 176.125 175.800 -0.149 0.000 1.090 121 F CA -0.822 57.117 58.000 -0.101 0.000 0.945 121 F CB 1.583 40.551 39.000 -0.053 0.000 1.156 121 F HN 0.485 nan 8.300 nan 0.000 0.463 122 E N 2.125 122.389 120.200 0.108 0.000 2.259 122 E HA 0.283 4.634 4.350 0.001 0.000 0.281 122 E C -1.203 175.442 176.600 0.075 0.000 1.037 122 E CA -0.471 55.961 56.400 0.053 0.000 0.854 122 E CB 0.633 30.360 29.700 0.044 0.000 1.051 122 E HN 0.663 nan 8.360 nan 0.000 0.409 123 C N 6.756 126.080 119.300 0.040 0.000 2.415 123 C HA 0.500 4.961 4.460 0.001 0.000 0.369 123 C C 0.437 175.441 174.990 0.024 0.000 1.279 123 C CA -0.630 58.404 59.018 0.026 0.000 1.886 123 C CB -1.511 26.240 27.740 0.018 0.000 2.468 123 C HN 0.656 nan 8.230 nan 0.000 0.553 124 I N 0.462 121.044 120.570 0.020 0.000 3.145 124 I HA 0.614 4.784 4.170 0.001 0.000 0.313 124 I C -0.306 175.816 176.117 0.008 0.000 1.122 124 I CA -0.695 60.614 61.300 0.016 0.000 0.987 124 I CB 1.310 39.322 38.000 0.019 0.000 1.236 124 I HN 0.577 nan 8.210 nan 0.000 0.453 125 N N 1.294 119.996 118.700 0.003 0.000 2.727 125 N HA -0.161 4.580 4.740 0.001 0.000 0.249 125 N C -0.685 174.823 175.510 -0.003 0.000 1.048 125 N CA 0.544 53.590 53.050 -0.006 0.000 0.714 125 N CB -1.487 36.989 38.487 -0.018 0.000 0.959 125 N HN 0.519 nan 8.380 nan 0.000 0.544 126 L N 0.688 121.914 121.223 0.006 0.000 2.601 126 L HA -0.008 4.333 4.340 0.001 0.000 0.277 126 L C 1.360 178.241 176.870 0.018 0.000 1.219 126 L CA 1.107 55.957 54.840 0.016 0.000 0.915 126 L CB 0.123 42.189 42.059 0.012 0.000 1.160 126 L HN 0.247 nan 8.230 nan 0.000 0.494 127 R N 1.984 122.500 120.500 0.026 0.000 2.584 127 R HA 0.451 4.792 4.340 0.001 0.000 0.276 127 R C -1.132 175.194 176.300 0.044 0.000 1.046 127 R CA -0.821 55.293 56.100 0.024 0.000 0.906 127 R CB 0.839 31.137 30.300 -0.004 0.000 1.215 127 R HN 0.485 nan 8.270 nan 0.000 0.449 128 N N 1.140 119.873 118.700 0.054 0.000 2.488 128 N HA 0.172 4.912 4.740 0.001 0.000 0.274 128 N C -0.835 174.696 175.510 0.035 0.000 1.111 128 N CA 0.133 53.222 53.050 0.064 0.000 0.974 128 N CB 1.520 40.052 38.487 0.075 0.000 1.089 128 N HN 0.645 nan 8.380 nan 0.000 0.465 129 T N 1.083 115.656 114.554 0.031 0.000 2.937 129 T HA 0.330 4.681 4.350 0.001 0.000 0.297 129 T C -0.587 174.128 174.700 0.025 0.000 0.991 129 T CA -0.539 61.573 62.100 0.019 0.000 0.990 129 T CB 0.843 69.713 68.868 0.004 0.000 0.991 129 T HN 0.604 nan 8.240 nan 0.000 0.440 130 D N 3.028 123.443 120.400 0.025 0.000 4.370 130 D HA -0.180 4.461 4.640 0.001 0.000 0.135 130 D C 0.387 176.706 176.300 0.030 0.000 0.780 130 D CA 1.159 55.177 54.000 0.030 0.000 1.097 130 D CB -0.786 40.038 40.800 0.040 0.000 0.577 130 D HN 0.787 nan 8.370 nan 0.000 0.570 131 Q N 0.196 120.023 119.800 0.045 0.000 2.211 131 Q HA 0.532 4.873 4.340 0.001 0.000 0.301 131 Q C -0.733 175.294 176.000 0.045 0.000 0.884 131 Q CA 0.025 55.848 55.803 0.034 0.000 1.115 131 Q CB 1.288 30.047 28.738 0.035 0.000 1.217 131 Q HN 0.106 nan 8.270 nan 0.000 0.451 132 S N 1.035 116.753 115.700 0.029 0.000 2.570 132 S HA 0.576 5.047 4.470 0.001 0.000 0.286 132 S C -1.458 173.176 174.600 0.056 0.000 1.099 132 S CA -0.650 57.553 58.200 0.006 0.000 0.913 132 S CB 1.788 64.960 63.200 -0.048 0.000 1.085 132 S HN 0.335 nan 8.310 nan 0.000 0.480 133 L N 3.271 124.561 121.223 0.111 0.000 2.287 133 L HA 0.704 5.045 4.340 0.001 0.000 0.287 133 L C -1.190 175.746 176.870 0.110 0.000 1.022 133 L CA -0.282 54.666 54.840 0.180 0.000 0.814 133 L CB 1.096 43.384 42.059 0.381 0.000 1.217 133 L HN 0.421 nan 8.230 nan 0.000 0.420 134 V N 4.651 124.610 119.914 0.076 0.000 2.472 134 V HA 0.906 5.027 4.120 0.001 0.000 0.290 134 V C 0.152 176.279 176.094 0.055 0.000 1.037 134 V CA -0.194 62.146 62.300 0.067 0.000 0.908 134 V CB 1.205 33.040 31.823 0.020 0.000 0.985 134 V HN 0.970 nan 8.190 nan 0.000 0.454 135 A N 3.125 125.989 122.820 0.073 0.000 2.455 135 A HA 0.700 5.021 4.320 0.001 0.000 0.300 135 A C -0.902 176.723 177.584 0.067 0.000 1.040 135 A CA -0.772 51.293 52.037 0.046 0.000 0.697 135 A CB 1.138 20.159 19.000 0.034 0.000 1.265 135 A HN 0.743 nan 8.150 nan 0.000 0.407 136 D N 0.876 121.297 120.400 0.035 0.000 2.354 136 D HA 0.514 5.155 4.640 0.001 0.000 0.247 136 D C -0.474 175.824 176.300 -0.002 0.000 1.138 136 D CA 0.223 54.251 54.000 0.046 0.000 0.958 136 D CB 1.256 42.070 40.800 0.022 0.000 1.144 136 D HN 0.414 nan 8.370 nan 0.000 0.458 137 L N 0.732 121.927 121.223 -0.047 0.000 2.356 137 L HA 0.388 4.728 4.340 0.001 0.000 0.277 137 L C -0.709 176.213 176.870 0.086 0.000 0.996 137 L CA -0.967 53.805 54.840 -0.112 0.000 0.822 137 L CB 2.094 43.761 42.059 -0.653 0.000 1.256 137 L HN -0.033 nan 8.230 nan 0.000 0.413 138 V N 4.002 124.043 119.914 0.212 0.000 2.378 138 V HA 0.371 4.492 4.120 0.001 0.000 0.288 138 V C -2.150 174.115 176.094 0.285 0.000 1.016 138 V CA -1.790 60.640 62.300 0.216 0.000 0.840 138 V CB 1.615 33.502 31.823 0.107 0.000 0.994 138 V HN 0.550 nan 8.190 nan 0.000 0.431 139 P HA 0.295 nan 4.420 nan 0.000 0.275 139 P C 0.287 177.529 177.300 -0.098 0.000 1.227 139 P CA 0.008 63.055 63.100 -0.089 0.000 0.781 139 P CB 1.432 33.036 31.700 -0.160 0.000 0.906 140 L N 0.778 121.903 121.223 -0.163 0.000 2.577 140 L HA 0.311 4.652 4.340 0.001 0.000 0.225 140 L C 0.789 177.606 176.870 -0.088 0.000 1.053 140 L CA 0.637 55.423 54.840 -0.090 0.000 0.866 140 L CB 0.066 42.084 42.059 -0.069 0.000 1.132 140 L HN 0.425 nan 8.230 nan 0.000 0.486 141 N N -0.472 118.150 118.700 -0.130 0.000 2.961 141 N HA 0.662 5.403 4.740 0.001 0.000 0.245 141 N C -1.952 173.416 175.510 -0.236 0.000 1.404 141 N CA 0.052 53.061 53.050 -0.069 0.000 0.880 141 N CB 2.204 40.779 38.487 0.146 0.000 1.461 141 N HN 0.045 nan 8.380 nan 0.000 0.510 142 A N -0.019 122.484 122.820 -0.529 0.000 2.589 142 A HA 0.864 5.185 4.320 0.001 0.000 0.296 142 A C -0.765 175.878 177.584 -1.568 0.000 1.062 142 A CA -0.044 51.228 52.037 -1.275 0.000 0.686 142 A CB 1.251 19.219 19.000 -1.720 0.000 1.282 142 A HN 0.845 nan 8.150 nan 0.000 0.404 143 G N -0.602 106.915 108.800 -2.138 0.000 2.695 143 G HA2 0.687 4.647 3.960 0.001 0.000 0.290 143 G HA3 0.687 4.647 3.960 0.001 0.000 0.290 143 G C -1.972 172.620 174.900 -0.513 0.000 1.410 143 G CA -0.504 43.840 45.100 -1.259 0.000 0.844 143 G HN 0.871 nan 8.290 nan 0.000 0.478 144 F N 0.389 120.213 119.950 -0.209 0.000 2.551 144 F HA 0.570 5.097 4.527 0.001 0.000 0.316 144 F C -0.548 175.255 175.800 0.005 0.000 1.089 144 F CA -1.147 56.809 58.000 -0.073 0.000 0.915 144 F CB 2.676 41.635 39.000 -0.068 0.000 1.186 144 F HN 0.241 nan 8.300 nan 0.000 0.456 145 N N 4.180 122.782 118.700 -0.162 0.000 2.898 145 N HA 0.138 4.879 4.740 0.001 0.000 0.245 145 N C 0.497 175.993 175.510 -0.023 0.000 1.185 145 N CA -0.163 52.879 53.050 -0.014 0.000 0.879 145 N CB 1.108 39.587 38.487 -0.014 0.000 1.157 145 N HN 0.620 nan 8.380 nan 0.000 0.503 146 E N 0.764 121.062 120.200 0.164 0.000 2.136 146 E HA -0.223 4.127 4.350 0.001 0.000 0.202 146 E C 1.360 178.007 176.600 0.079 0.000 1.019 146 E CA 1.628 58.134 56.400 0.177 0.000 0.819 146 E CB 0.071 29.875 29.700 0.172 0.000 0.739 146 E HN 0.417 nan 8.360 nan 0.000 0.458 147 R N 0.192 120.726 120.500 0.056 0.000 2.200 147 R HA -0.047 4.294 4.340 0.001 0.000 0.234 147 R C 1.159 177.468 176.300 0.014 0.000 1.127 147 R CA 1.030 57.151 56.100 0.035 0.000 0.989 147 R CB -0.151 30.169 30.300 0.033 0.000 0.869 147 R HN 0.154 nan 8.270 nan 0.000 0.459 148 N N 0.222 118.916 118.700 -0.010 0.000 2.299 148 N HA 0.095 4.836 4.740 0.001 0.000 0.187 148 N C -0.051 175.447 175.510 -0.020 0.000 1.099 148 N CA 0.418 53.449 53.050 -0.032 0.000 0.867 148 N CB 0.612 39.053 38.487 -0.077 0.000 0.974 148 N HN 0.150 nan 8.380 nan 0.000 0.477 149 I N 1.168 121.739 120.570 0.003 0.000 2.291 149 I HA 0.171 4.342 4.170 0.001 0.000 0.290 149 I C 0.955 177.103 176.117 0.051 0.000 1.050 149 I CA -0.172 61.158 61.300 0.051 0.000 1.245 149 I CB 0.975 39.026 38.000 0.085 0.000 1.405 149 I HN -0.297 nan 8.210 nan 0.000 0.478 150 K N 4.570 124.999 120.400 0.047 0.000 2.435 150 K HA 0.314 4.635 4.320 0.001 0.000 0.199 150 K C 0.208 176.824 176.600 0.026 0.000 1.153 150 K CA 0.359 56.666 56.287 0.033 0.000 0.974 150 K CB 1.090 33.606 32.500 0.026 0.000 0.997 150 K HN 0.597 nan 8.250 nan 0.000 0.547 151 E N 0.589 120.804 120.200 0.025 0.000 2.359 151 E HA 0.279 4.630 4.350 0.001 0.000 0.266 151 E C -1.232 175.362 176.600 -0.010 0.000 0.920 151 E CA -1.091 55.311 56.400 0.003 0.000 0.788 151 E CB 1.981 31.676 29.700 -0.008 0.000 1.279 151 E HN -0.192 nan 8.360 nan 0.000 0.438 152 L N 2.679 123.883 121.223 -0.032 0.000 2.360 152 L HA 0.288 4.629 4.340 0.001 0.000 0.276 152 L C -2.317 174.480 176.870 -0.123 0.000 1.121 152 L CA -1.310 53.497 54.840 -0.055 0.000 0.845 152 L CB 0.008 42.039 42.059 -0.047 0.000 1.143 152 L HN 0.311 nan 8.230 nan 0.000 0.452 153 P HA 0.244 nan 4.420 nan 0.000 0.268 153 P C -1.339 175.813 177.300 -0.247 0.000 1.205 153 P CA -0.092 62.783 63.100 -0.374 0.000 0.771 153 P CB 0.989 32.341 31.700 -0.580 0.000 0.858 154 V N 4.048 123.818 119.914 -0.241 0.000 2.932 154 V HA 0.448 4.569 4.120 0.001 0.000 0.307 154 V C -2.529 173.477 176.094 -0.146 0.000 1.147 154 V CA -2.074 60.136 62.300 -0.151 0.000 0.951 154 V CB 1.971 33.734 31.823 -0.100 0.000 1.031 154 V HN 0.455 nan 8.190 nan 0.000 0.426 155 P HA 0.262 nan 4.420 nan 0.000 0.264 155 P C -1.187 176.095 177.300 -0.030 0.000 1.193 155 P CA 0.284 63.350 63.100 -0.057 0.000 0.763 155 P CB 0.168 31.852 31.700 -0.027 0.000 0.810 156 N N 2.399 121.102 118.700 0.004 0.000 2.500 156 N HA 0.131 4.872 4.740 0.001 0.000 0.291 156 N C 0.506 176.075 175.510 0.097 0.000 1.092 156 N CA -0.498 52.578 53.050 0.044 0.000 0.890 156 N CB 1.267 39.778 38.487 0.039 0.000 1.466 156 N HN 0.145 nan 8.380 nan 0.000 0.507 157 R N 1.542 122.086 120.500 0.073 0.000 2.189 157 R HA -0.003 4.338 4.340 0.001 0.000 0.223 157 R C 1.796 178.145 176.300 0.081 0.000 1.092 157 R CA 1.481 57.629 56.100 0.079 0.000 0.989 157 R CB 0.045 30.383 30.300 0.065 0.000 0.876 157 R HN 0.594 nan 8.270 nan 0.000 0.457 158 G N 0.638 109.486 108.800 0.080 0.000 2.404 158 G HA2 -0.285 3.676 3.960 0.001 0.000 0.215 158 G HA3 -0.285 3.676 3.960 0.001 0.000 0.215 158 G C 1.189 176.128 174.900 0.066 0.000 1.174 158 G CA 0.218 45.358 45.100 0.067 0.000 0.780 158 G HN 0.265 nan 8.290 nan 0.000 0.537 159 F N 2.399 122.335 119.950 -0.023 0.000 2.095 159 F HA -0.122 4.406 4.527 0.002 0.000 0.298 159 F C 2.425 178.174 175.800 -0.085 0.000 1.104 159 F CA 1.815 59.787 58.000 -0.047 0.000 1.232 159 F CB -0.126 38.847 39.000 -0.046 0.000 0.987 159 F HN 0.055 nan 8.300 nan 0.000 0.475 160 N N 0.865 119.604 118.700 0.064 0.000 2.166 160 N HA -0.154 4.587 4.740 0.001 0.000 0.186 160 N C 1.957 177.349 175.510 -0.196 0.000 1.019 160 N CA 1.419 54.436 53.050 -0.054 0.000 0.856 160 N CB -0.881 37.640 38.487 0.057 0.000 0.993 160 N HN 0.445 nan 8.380 nan 0.000 0.426 161 A N 0.520 123.275 122.820 -0.108 0.000 1.930 161 A HA -0.038 4.283 4.320 0.001 0.000 0.217 161 A C 2.442 179.884 177.584 -0.236 0.000 1.175 161 A CA 0.999 52.972 52.037 -0.105 0.000 0.627 161 A CB -0.628 18.461 19.000 0.148 0.000 0.815 161 A HN 0.100 nan 8.150 nan 0.000 0.443 162 V N -0.407 119.360 119.914 -0.245 0.000 2.343 162 V HA -0.232 3.889 4.120 0.001 0.000 0.247 162 V C 2.478 178.356 176.094 -0.361 0.000 1.051 162 V CA 1.897 64.040 62.300 -0.263 0.000 1.036 162 V CB -0.744 30.889 31.823 -0.316 0.000 0.654 162 V HN 0.519 nan 8.190 nan 0.000 0.451 163 L N -0.010 120.882 121.223 -0.551 0.000 1.989 163 L HA -0.156 4.184 4.340 0.001 0.000 0.211 163 L C 2.610 179.245 176.870 -0.392 0.000 1.071 163 L CA 1.926 56.449 54.840 -0.528 0.000 0.749 163 L CB -0.827 40.895 42.059 -0.561 0.000 0.890 163 L HN 0.307 nan 8.230 nan 0.000 0.431 164 E N -0.561 119.349 120.200 -0.482 0.000 2.051 164 E HA -0.191 4.160 4.350 0.001 0.000 0.192 164 E C 2.230 178.550 176.600 -0.465 0.000 0.991 164 E CA 1.342 57.380 56.400 -0.603 0.000 0.799 164 E CB -0.561 28.489 29.700 -1.083 0.000 0.748 164 E HN 0.539 nan 8.360 nan 0.000 0.449 165 A N 1.320 123.941 122.820 -0.333 0.000 1.940 165 A HA -0.198 4.123 4.320 0.001 0.000 0.219 165 A C 2.492 180.113 177.584 0.062 0.000 1.176 165 A CA 2.647 54.693 52.037 0.016 0.000 0.631 165 A CB -1.073 17.989 19.000 0.103 0.000 0.814 165 A HN 0.442 nan 8.150 nan 0.000 0.446 166 T N -2.470 112.086 114.554 0.004 0.000 2.821 166 T HA -0.112 4.239 4.350 0.001 0.000 0.267 166 T C 1.705 176.415 174.700 0.016 0.000 1.046 166 T CA 1.553 63.715 62.100 0.105 0.000 1.139 166 T CB -0.871 68.023 68.868 0.043 0.000 0.871 166 T HN 0.092 nan 8.240 nan 0.000 0.454 167 V N 1.963 121.798 119.914 -0.132 0.000 2.261 167 V HA -0.194 3.927 4.120 0.001 0.000 0.246 167 V C 2.875 178.879 176.094 -0.150 0.000 1.047 167 V CA 1.985 64.171 62.300 -0.190 0.000 1.015 167 V CB -0.902 30.730 31.823 -0.318 0.000 0.642 167 V HN 0.589 nan 8.190 nan 0.000 0.446 168 H N 0.369 119.471 119.070 0.053 0.000 2.387 168 H HA -0.031 4.526 4.556 0.001 0.000 0.299 168 H C 2.388 177.742 175.328 0.042 0.000 1.090 168 H CA 1.594 57.694 56.048 0.088 0.000 1.332 168 H CB -0.658 29.279 29.762 0.291 0.000 1.386 168 H HN 0.460 nan 8.280 nan 0.000 0.516 169 A N 0.894 123.846 122.820 0.221 0.000 1.908 169 A HA -0.200 4.121 4.320 0.001 0.000 0.218 169 A C 2.712 180.442 177.584 0.243 0.000 1.181 169 A CA 2.546 54.726 52.037 0.238 0.000 0.627 169 A CB -0.989 18.185 19.000 0.290 0.000 0.818 169 A HN 0.606 nan 8.150 nan 0.000 0.445 170 T N -2.332 112.322 114.554 0.167 0.000 2.867 170 T HA -0.128 4.223 4.350 0.001 0.000 0.268 170 T C 1.933 176.576 174.700 -0.096 0.000 1.057 170 T CA 1.333 63.462 62.100 0.049 0.000 1.136 170 T CB -0.336 68.495 68.868 -0.062 0.000 0.874 170 T HN 0.522 nan 8.240 nan 0.000 0.466 171 R N -0.690 119.683 120.500 -0.212 0.000 2.090 171 R HA 0.055 4.396 4.340 0.001 0.000 0.228 171 R C 2.286 178.292 176.300 -0.489 0.000 1.110 171 R CA 1.250 57.062 56.100 -0.481 0.000 0.973 171 R CB -0.529 29.255 30.300 -0.860 0.000 0.869 171 R HN 0.493 nan 8.270 nan 0.000 0.440 172 Y N 1.923 121.990 120.300 -0.387 0.000 2.224 172 Y HA -0.226 4.324 4.550 0.001 0.000 0.289 172 Y C 1.974 177.835 175.900 -0.064 0.000 1.146 172 Y CA 1.601 59.631 58.100 -0.118 0.000 1.182 172 Y CB 0.011 38.476 38.460 0.008 0.000 0.983 172 Y HN 0.054 nan 8.280 nan 0.000 0.524 173 Q N -0.830 118.903 119.800 -0.112 0.000 2.167 173 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 173 Q C 2.122 178.005 176.000 -0.194 0.000 0.970 173 Q CA 1.178 56.896 55.803 -0.143 0.000 0.855 173 Q CB -0.253 28.492 28.738 0.011 0.000 0.911 173 Q HN 0.438 nan 8.270 nan 0.000 0.438 174 L N 0.351 121.454 121.223 -0.200 0.000 1.989 174 L HA -0.194 4.147 4.340 0.001 0.000 0.211 174 L C 2.053 178.818 176.870 -0.175 0.000 1.071 174 L CA 2.613 57.338 54.840 -0.191 0.000 0.749 174 L CB -0.514 41.416 42.059 -0.215 0.000 0.890 174 L HN 0.440 nan 8.230 nan 0.000 0.431 175 T N -7.502 106.937 114.554 -0.192 0.000 3.211 175 T HA 0.286 4.637 4.350 0.001 0.000 0.261 175 T C 1.404 176.034 174.700 -0.116 0.000 0.880 175 T CA 0.720 62.762 62.100 -0.096 0.000 0.903 175 T CB -0.043 68.835 68.868 0.016 0.000 1.264 175 T HN 0.572 nan 8.240 nan 0.000 0.532 176 G N 1.920 110.542 108.800 -0.295 0.000 2.189 176 G HA2 -0.271 3.690 3.960 0.001 0.000 0.267 176 G HA3 -0.271 3.690 3.960 0.001 0.000 0.267 176 G C -0.171 174.658 174.900 -0.118 0.000 0.975 176 G CA 0.526 45.366 45.100 -0.432 0.000 0.644 176 G HN 0.783 nan 8.290 nan 0.000 0.537 177 E N 0.310 120.590 120.200 0.134 0.000 2.384 177 E HA 0.311 4.662 4.350 0.001 0.000 0.266 177 E C 1.038 177.860 176.600 0.371 0.000 1.012 177 E CA -0.025 56.520 56.400 0.242 0.000 0.901 177 E CB 0.661 30.489 29.700 0.214 0.000 0.967 177 E HN 0.522 nan 8.360 nan 0.000 0.435 178 E N 2.430 122.752 120.200 0.202 0.000 2.274 178 E HA -0.179 4.172 4.350 0.001 0.000 0.194 178 E C 1.680 178.294 176.600 0.022 0.000 0.996 178 E CA 0.376 56.858 56.400 0.137 0.000 0.840 178 E CB 0.114 29.853 29.700 0.065 0.000 0.772 178 E HN 0.387 nan 8.360 nan 0.000 0.491 179 K N 0.422 120.780 120.400 -0.069 0.000 2.144 179 K HA -0.246 4.075 4.320 0.001 0.000 0.209 179 K C 1.433 177.869 176.600 -0.274 0.000 1.047 179 K CA 1.556 57.698 56.287 -0.241 0.000 0.927 179 K CB -0.093 32.147 32.500 -0.433 0.000 0.716 179 K HN 0.176 nan 8.250 nan 0.000 0.454 180 Y N 0.526 120.844 120.300 0.030 0.000 2.314 180 Y HA -0.020 4.531 4.550 0.001 0.000 0.294 180 Y C 2.053 177.922 175.900 -0.051 0.000 1.119 180 Y CA 0.655 58.771 58.100 0.026 0.000 1.179 180 Y CB -0.087 38.486 38.460 0.189 0.000 1.025 180 Y HN -0.031 nan 8.280 nan 0.000 0.541 181 L N -0.115 121.098 121.223 -0.018 0.000 2.141 181 L HA -0.194 4.146 4.340 0.001 0.000 0.209 181 L C 2.422 179.238 176.870 -0.090 0.000 1.094 181 L CA 1.590 56.317 54.840 -0.189 0.000 0.763 181 L CB -0.432 41.435 42.059 -0.320 0.000 0.908 181 L HN 0.307 nan 8.230 nan 0.000 0.437 182 E N 0.735 120.897 120.200 -0.063 0.000 2.072 182 E HA -0.206 4.145 4.350 0.001 0.000 0.191 182 E C 2.401 178.981 176.600 -0.033 0.000 0.985 182 E CA 0.888 57.256 56.400 -0.052 0.000 0.801 182 E CB 0.073 29.726 29.700 -0.077 0.000 0.750 182 E HN 0.456 nan 8.360 nan 0.000 0.452 183 L N 0.622 121.820 121.223 -0.041 0.000 2.093 183 L HA -0.171 4.170 4.340 0.001 0.000 0.208 183 L C 2.475 179.460 176.870 0.192 0.000 1.085 183 L CA 0.812 55.652 54.840 -0.000 0.000 0.755 183 L CB -0.212 41.774 42.059 -0.122 0.000 0.904 183 L HN 0.229 nan 8.230 nan 0.000 0.435 184 I N -0.772 119.913 120.570 0.192 0.000 2.286 184 I HA -0.257 3.914 4.170 0.001 0.000 0.248 184 I C 2.573 178.812 176.117 0.203 0.000 1.115 184 I CA 0.794 62.233 61.300 0.231 0.000 1.392 184 I CB -0.327 37.709 38.000 0.059 0.000 1.065 184 I HN 0.254 nan 8.210 nan 0.000 0.418 185 R N 0.052 120.624 120.500 0.120 0.000 2.075 185 R HA -0.208 4.133 4.340 0.001 0.000 0.232 185 R C 2.191 178.547 176.300 0.093 0.000 1.126 185 R CA 1.672 57.852 56.100 0.134 0.000 0.963 185 R CB -1.375 28.973 30.300 0.079 0.000 0.858 185 R HN 0.498 nan 8.270 nan 0.000 0.435 186 H N 0.146 119.182 119.070 -0.056 0.000 2.353 186 H HA -0.127 4.430 4.556 0.001 0.000 0.300 186 H C 1.500 176.728 175.328 -0.168 0.000 1.090 186 H CA 1.669 57.617 56.048 -0.167 0.000 1.327 186 H CB -0.246 29.327 29.762 -0.316 0.000 1.383 186 H HN 0.131 nan 8.280 nan 0.000 0.508 187 Y N 0.685 120.955 120.300 -0.049 0.000 2.293 187 Y HA -0.106 4.445 4.550 0.001 0.000 0.291 187 Y C 2.741 178.603 175.900 -0.064 0.000 1.137 187 Y CA 1.326 59.365 58.100 -0.102 0.000 1.202 187 Y CB -0.259 38.231 38.460 0.050 0.000 0.990 187 Y HN 0.354 nan 8.280 nan 0.000 0.537 188 E N 0.287 120.577 120.200 0.149 0.000 2.085 188 E HA -0.180 4.171 4.350 0.001 0.000 0.194 188 E C 2.106 178.706 176.600 0.000 0.000 0.994 188 E CA 1.508 57.961 56.400 0.089 0.000 0.801 188 E CB -0.024 29.752 29.700 0.127 0.000 0.743 188 E HN 0.411 nan 8.360 nan 0.000 0.453 189 S N 0.766 116.442 115.700 -0.040 0.000 2.370 189 S HA -0.114 4.357 4.470 0.001 0.000 0.226 189 S C 2.121 176.673 174.600 -0.080 0.000 1.033 189 S CA 0.990 59.149 58.200 -0.068 0.000 1.011 189 S CB -0.212 62.939 63.200 -0.082 0.000 0.852 189 S HN 0.276 nan 8.310 nan 0.000 0.457 190 L N 0.830 121.979 121.223 -0.123 0.000 2.156 190 L HA -0.046 4.295 4.340 0.001 0.000 0.208 190 L C 2.736 179.599 176.870 -0.011 0.000 1.095 190 L CA 0.949 55.747 54.840 -0.070 0.000 0.770 190 L CB -0.616 41.397 42.059 -0.075 0.000 0.914 190 L HN 0.327 nan 8.230 nan 0.000 0.439 191 A N -1.028 121.795 122.820 0.005 0.000 1.930 191 A HA -0.215 4.105 4.320 0.001 0.000 0.217 191 A C 2.532 180.116 177.584 0.001 0.000 1.175 191 A CA 2.007 54.052 52.037 0.013 0.000 0.627 191 A CB -0.582 18.428 19.000 0.016 0.000 0.815 191 A HN 0.329 nan 8.150 nan 0.000 0.443 192 S N -0.673 115.018 115.700 -0.015 0.000 2.368 192 S HA -0.137 4.334 4.470 0.001 0.000 0.224 192 S C 2.018 176.610 174.600 -0.013 0.000 1.029 192 S CA 1.731 59.919 58.200 -0.021 0.000 0.988 192 S CB -0.226 62.954 63.200 -0.033 0.000 0.838 192 S HN 0.633 nan 8.310 nan 0.000 0.462 193 K N -0.351 120.041 120.400 -0.013 0.000 2.044 193 K HA 0.057 4.378 4.320 0.001 0.000 0.204 193 K C 2.144 178.745 176.600 0.002 0.000 1.049 193 K CA 1.450 57.732 56.287 -0.008 0.000 0.945 193 K CB -0.177 32.316 32.500 -0.011 0.000 0.724 193 K HN 0.396 nan 8.250 nan 0.000 0.440 194 C N 0.173 119.478 119.300 0.008 0.000 2.791 194 C HA 0.228 4.689 4.460 0.001 0.000 0.288 194 C C 1.442 176.449 174.990 0.029 0.000 1.271 194 C CA -0.793 58.236 59.018 0.019 0.000 1.726 194 C CB -0.377 27.380 27.740 0.027 0.000 2.145 194 C HN 0.445 nan 8.230 nan 0.000 0.572 195 G N 0.316 109.135 108.800 0.031 0.000 2.562 195 G HA2 0.500 4.461 3.960 0.001 0.000 0.275 195 G HA3 0.500 4.461 3.960 0.001 0.000 0.275 195 G C 0.304 175.225 174.900 0.034 0.000 1.196 195 G CA 0.463 45.590 45.100 0.047 0.000 0.908 195 G HN 0.470 nan 8.290 nan 0.000 0.524 196 G N -1.186 107.640 108.800 0.043 0.000 2.531 196 G HA2 0.345 4.306 3.960 0.001 0.000 0.281 196 G HA3 0.345 4.306 3.960 0.001 0.000 0.281 196 G C 0.536 175.455 174.900 0.032 0.000 1.382 196 G CA -0.022 45.097 45.100 0.033 0.000 1.045 196 G HN 0.399 nan 8.290 nan 0.000 0.533 197 D N -0.151 120.265 120.400 0.026 0.000 2.133 197 D HA -0.157 4.484 4.640 0.001 0.000 0.195 197 D C 2.675 178.996 176.300 0.035 0.000 0.997 197 D CA 1.686 55.700 54.000 0.023 0.000 0.840 197 D CB -0.422 40.390 40.800 0.020 0.000 0.947 197 D HN 0.339 nan 8.370 nan 0.000 0.452 198 A N 0.807 123.659 122.820 0.053 0.000 1.877 198 A HA -0.206 4.114 4.320 0.001 0.000 0.216 198 A C 2.120 179.752 177.584 0.079 0.000 1.186 198 A CA 1.687 53.768 52.037 0.074 0.000 0.620 198 A CB -0.512 18.549 19.000 0.101 0.000 0.822 198 A HN 0.093 nan 8.150 nan 0.000 0.443 199 E N 0.205 120.455 120.200 0.084 0.000 2.077 199 E HA -0.153 4.198 4.350 0.001 0.000 0.193 199 E C 1.998 178.615 176.600 0.028 0.000 0.989 199 E CA 1.601 58.038 56.400 0.062 0.000 0.800 199 E CB -0.180 29.560 29.700 0.068 0.000 0.746 199 E HN 0.657 nan 8.360 nan 0.000 0.452 200 K N 0.466 120.876 120.400 0.018 0.000 2.097 200 K HA -0.059 4.262 4.320 0.001 0.000 0.205 200 K C 2.005 178.597 176.600 -0.013 0.000 1.050 200 K CA 0.970 57.251 56.287 -0.009 0.000 0.938 200 K CB -0.022 32.469 32.500 -0.016 0.000 0.718 200 K HN -0.006 nan 8.250 nan 0.000 0.442 201 K N 0.618 121.023 120.400 0.008 0.000 2.057 201 K HA -0.101 4.220 4.320 0.001 0.000 0.207 201 K C 2.268 178.885 176.600 0.029 0.000 1.049 201 K CA 1.211 57.506 56.287 0.014 0.000 0.931 201 K CB -0.151 32.365 32.500 0.027 0.000 0.714 201 K HN 0.121 nan 8.250 nan 0.000 0.440 202 A N 1.425 124.272 122.820 0.045 0.000 1.902 202 A HA -0.182 4.139 4.320 0.001 0.000 0.217 202 A C 2.135 179.758 177.584 0.065 0.000 1.181 202 A CA 1.441 53.516 52.037 0.064 0.000 0.623 202 A CB -0.352 18.684 19.000 0.059 0.000 0.818 202 A HN 0.131 nan 8.150 nan 0.000 0.443 203 M N -0.516 119.107 119.600 0.039 0.000 2.117 203 M HA -0.121 4.359 4.480 0.001 0.000 0.262 203 M C 2.031 178.356 176.300 0.041 0.000 1.065 203 M CA 1.689 57.023 55.300 0.056 0.000 1.114 203 M CB -1.147 31.448 32.600 -0.008 0.000 1.361 203 M HN 0.460 nan 8.290 nan 0.000 0.408 204 K N 0.202 120.579 120.400 -0.038 0.000 2.063 204 K HA -0.115 4.206 4.320 0.001 0.000 0.208 204 K C 1.981 178.606 176.600 0.041 0.000 1.048 204 K CA 1.040 57.298 56.287 -0.047 0.000 0.928 204 K CB -0.122 32.347 32.500 -0.051 0.000 0.713 204 K HN 0.285 nan 8.250 nan 0.000 0.442 205 L N 0.523 121.775 121.223 0.049 0.000 2.083 205 L HA -0.191 4.150 4.340 0.001 0.000 0.209 205 L C 2.254 179.123 176.870 -0.001 0.000 1.083 205 L CA 1.007 55.876 54.840 0.048 0.000 0.752 205 L CB -0.398 41.710 42.059 0.082 0.000 0.899 205 L HN 0.217 nan 8.230 nan 0.000 0.433 206 I N -1.444 119.145 120.570 0.032 0.000 2.179 206 I HA -0.330 3.841 4.170 0.001 0.000 0.242 206 I C 2.483 178.514 176.117 -0.144 0.000 1.088 206 I CA 1.505 62.734 61.300 -0.119 0.000 1.357 206 I CB -0.348 37.689 38.000 0.062 0.000 1.051 206 I HN 0.100 nan 8.210 nan 0.000 0.409 207 Y N 1.327 121.541 120.300 -0.144 0.000 2.097 207 Y HA -0.271 4.280 4.550 0.001 0.000 0.282 207 Y C 2.601 178.429 175.900 -0.120 0.000 1.152 207 Y CA 1.599 59.630 58.100 -0.116 0.000 1.136 207 Y CB -0.711 37.707 38.460 -0.069 0.000 0.975 207 Y HN 0.181 nan 8.280 nan 0.000 0.498 208 E N -0.418 119.821 120.200 0.065 0.000 2.097 208 E HA -0.277 4.074 4.350 0.001 0.000 0.196 208 E C 2.358 178.919 176.600 -0.066 0.000 1.000 208 E CA 1.193 57.594 56.400 0.002 0.000 0.804 208 E CB -0.379 29.328 29.700 0.011 0.000 0.740 208 E HN 0.471 nan 8.360 nan 0.000 0.454 209 A N 0.915 123.633 122.820 -0.170 0.000 1.972 209 A HA -0.066 4.255 4.320 0.001 0.000 0.219 209 A C 1.366 178.814 177.584 -0.227 0.000 1.169 209 A CA 0.800 52.678 52.037 -0.267 0.000 0.635 209 A CB -0.286 18.293 19.000 -0.702 0.000 0.810 209 A HN 0.048 nan 8.150 nan 0.000 0.446 210 L N 0.000 121.085 121.223 -0.230 0.000 2.949 210 L HA 0.000 4.341 4.340 0.001 0.000 0.249 210 L CA 0.000 54.759 54.840 -0.134 0.000 0.813 210 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502