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 1wsv_1_B DATA FIRST_RESID 4 DATA SEQUENCE VLRRTPLYDF HLAHGGKMVA FAGWSLPVQY RDSHTDSHLH TRQHCSLFDV DATA SEQUENCE SHMLQTKILG SDRVKLMESL VVGDIAELRP NQGTLSLFTN EAGGILDDLI DATA SEQUENCE VTNTSEGHLY VVSNAGCWEK DLALMQDKVR ELQNQGRDVG LEVLDNALLA DATA SEQUENCE LQGPTAAQVL QAGVADDLRK LPFMTSAVME VFGVSGCRVT RCGYTGEDGV DATA SEQUENCE EISVPVAGAV HLATAILKNP EVKLAGLAAR DSLRLEAGLC LYGNDIDEHT DATA SEQUENCE TPVEGSLSWT LGKRRRAAMD FPGAKVIVPQ LKGRVQRRRV GLMCEGAPMR DATA SEQUENCE AHSPILNMEG TKIGTVTSGC PSPSLKKNVA MGYVPCEYSR PGTMLLVEVR DATA SEQUENCE RKQQMAVVSK MPFVPTNYYT L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.039 176.094 -0.092 0.000 1.182 4 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 4 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 5 L N 3.582 124.757 121.223 -0.079 0.000 2.416 5 L HA 0.406 4.734 4.340 -0.020 0.000 0.272 5 L C 0.526 177.272 176.870 -0.206 0.000 1.161 5 L CA 0.087 54.864 54.840 -0.105 0.000 0.845 5 L CB 0.461 42.515 42.059 -0.009 0.000 1.119 5 L HN 0.368 nan 8.230 nan 0.000 0.464 6 R N 3.138 123.406 120.500 -0.386 0.000 2.539 6 R HA 0.411 4.739 4.340 -0.020 0.000 0.275 6 R C -0.538 175.601 176.300 -0.269 0.000 1.077 6 R CA -0.525 55.228 56.100 -0.580 0.000 1.097 6 R CB 0.706 30.185 30.300 -1.368 0.000 1.018 6 R HN 0.554 nan 8.270 nan 0.000 0.483 7 R N 0.363 120.780 120.500 -0.140 0.000 2.732 7 R HA 0.295 4.623 4.340 -0.020 0.000 0.278 7 R C -0.096 176.441 176.300 0.395 0.000 0.976 7 R CA -0.712 55.440 56.100 0.087 0.000 0.963 7 R CB 1.841 31.962 30.300 -0.297 0.000 1.150 7 R HN 0.678 nan 8.270 nan 0.000 0.478 8 T N -1.787 113.043 114.554 0.461 0.000 2.944 8 T HA 0.282 4.620 4.350 -0.020 0.000 0.284 8 T C -1.939 172.912 174.700 0.252 0.000 1.010 8 T CA -2.058 60.260 62.100 0.363 0.000 1.025 8 T CB 1.659 70.686 68.868 0.264 0.000 1.079 8 T HN 0.210 nan 8.240 nan 0.000 0.516 9 P HA 0.050 nan 4.420 nan 0.000 0.222 9 P C 0.806 178.155 177.300 0.082 0.000 1.142 9 P CA 0.864 64.028 63.100 0.106 0.000 0.788 9 P CB -0.026 31.709 31.700 0.058 0.000 0.767 10 L N -3.246 118.012 121.223 0.058 0.000 2.685 10 L HA 0.110 4.438 4.340 -0.020 0.000 0.233 10 L C 1.778 178.607 176.870 -0.070 0.000 1.173 10 L CA -0.229 54.559 54.840 -0.087 0.000 0.961 10 L CB -0.580 41.295 42.059 -0.306 0.000 1.217 10 L HN -0.027 nan 8.230 nan 0.000 0.478 11 Y N 1.939 122.278 120.300 0.065 0.000 1.993 11 Y HA -0.370 4.168 4.550 -0.020 0.000 0.267 11 Y C 1.970 177.957 175.900 0.145 0.000 1.155 11 Y CA 2.291 60.493 58.100 0.171 0.000 1.105 11 Y CB -0.079 38.477 38.460 0.158 0.000 0.960 11 Y HN 0.250 nan 8.280 nan 0.000 0.486 12 D N -0.512 119.950 120.400 0.103 0.000 2.123 12 D HA -0.228 4.400 4.640 -0.020 0.000 0.196 12 D C 1.997 178.325 176.300 0.047 0.000 0.992 12 D CA 1.650 55.659 54.000 0.015 0.000 0.833 12 D CB -0.706 40.166 40.800 0.119 0.000 0.954 12 D HN 0.402 nan 8.370 nan 0.000 0.455 13 F N 1.078 120.992 119.950 -0.061 0.000 2.091 13 F HA -0.294 4.221 4.527 -0.021 0.000 0.299 13 F C 2.342 178.200 175.800 0.098 0.000 1.103 13 F CA 1.720 59.707 58.000 -0.022 0.000 1.228 13 F CB -0.187 38.686 39.000 -0.211 0.000 0.984 13 F HN 0.133 nan 8.300 nan 0.000 0.477 14 H N 0.157 119.344 119.070 0.194 0.000 2.326 14 H HA -0.096 4.448 4.556 -0.020 0.000 0.301 14 H C 2.564 177.896 175.328 0.006 0.000 1.081 14 H CA 1.857 57.983 56.048 0.129 0.000 1.334 14 H CB -1.014 28.782 29.762 0.056 0.000 1.385 14 H HN 0.314 nan 8.280 nan 0.000 0.504 15 L N 0.295 121.518 121.223 -0.000 0.000 2.081 15 L HA -0.176 4.152 4.340 -0.020 0.000 0.212 15 L C 2.706 179.541 176.870 -0.058 0.000 1.080 15 L CA 1.109 55.896 54.840 -0.089 0.000 0.754 15 L CB -0.505 41.435 42.059 -0.198 0.000 0.893 15 L HN 0.230 nan 8.230 nan 0.000 0.433 16 A N -1.221 121.560 122.820 -0.065 0.000 2.066 16 A HA -0.141 4.167 4.320 -0.020 0.000 0.218 16 A C 1.306 178.692 177.584 -0.330 0.000 1.157 16 A CA 0.979 52.905 52.037 -0.186 0.000 0.670 16 A CB -0.600 18.260 19.000 -0.234 0.000 0.804 16 A HN 0.490 nan 8.150 nan 0.000 0.453 17 H N -1.399 117.568 119.070 -0.171 0.000 2.487 17 H HA 0.414 4.958 4.556 -0.020 0.000 0.290 17 H C 1.223 176.582 175.328 0.052 0.000 1.081 17 H CA 0.119 56.089 56.048 -0.130 0.000 1.116 17 H CB 0.095 29.691 29.762 -0.277 0.000 1.560 17 H HN 0.486 nan 8.280 nan 0.000 0.548 18 G N 0.401 109.259 108.800 0.096 0.000 2.160 18 G HA2 -0.232 3.716 3.960 -0.020 0.000 0.244 18 G HA3 -0.232 3.716 3.960 -0.020 0.000 0.244 18 G C 0.667 175.610 174.900 0.071 0.000 1.022 18 G CA -0.011 45.137 45.100 0.081 0.000 0.741 18 G HN 0.731 nan 8.290 nan 0.000 0.508 19 G N 0.059 108.869 108.800 0.017 0.000 2.358 19 G HA2 0.481 4.429 3.960 -0.020 0.000 0.273 19 G HA3 0.481 4.429 3.960 -0.020 0.000 0.273 19 G C 0.248 175.004 174.900 -0.239 0.000 1.215 19 G CA -0.422 44.482 45.100 -0.327 0.000 0.910 19 G HN 0.431 nan 8.290 nan 0.000 0.467 20 K N 4.281 124.516 120.400 -0.274 0.000 2.206 20 K HA 0.154 4.462 4.320 -0.020 0.000 0.268 20 K C 0.251 176.765 176.600 -0.143 0.000 1.111 20 K CA -0.607 55.591 56.287 -0.149 0.000 0.955 20 K CB 0.767 33.207 32.500 -0.099 0.000 1.406 20 K HN 0.341 nan 8.250 nan 0.000 0.427 21 M N 2.552 122.095 119.600 -0.095 0.000 2.252 21 M HA 0.098 4.566 4.480 -0.020 0.000 0.333 21 M C 0.413 176.719 176.300 0.010 0.000 1.111 21 M CA -0.097 55.180 55.300 -0.038 0.000 1.140 21 M CB -0.054 32.566 32.600 0.034 0.000 1.538 21 M HN 0.412 nan 8.290 nan 0.000 0.448 22 V N -0.887 119.052 119.914 0.042 0.000 3.206 22 V HA 0.972 5.080 4.120 -0.020 0.000 0.305 22 V C -0.744 175.433 176.094 0.139 0.000 1.257 22 V CA -1.462 60.886 62.300 0.080 0.000 1.057 22 V CB 1.510 33.379 31.823 0.076 0.000 1.075 22 V HN 0.977 nan 8.190 nan 0.000 0.443 23 A N 1.518 124.429 122.820 0.151 0.000 2.320 23 A HA 0.847 5.155 4.320 -0.020 0.000 0.287 23 A C -1.037 176.709 177.584 0.271 0.000 1.181 23 A CA -0.181 51.964 52.037 0.180 0.000 0.831 23 A CB 0.073 19.145 19.000 0.119 0.000 1.102 23 A HN 1.593 nan 8.150 nan 0.000 0.513 24 F N 2.343 122.384 119.950 0.151 0.000 2.730 24 F HA 0.488 5.002 4.527 -0.021 0.000 0.335 24 F C 0.592 176.570 175.800 0.295 0.000 1.212 24 F CA 0.440 58.545 58.000 0.175 0.000 1.016 24 F CB 1.494 40.564 39.000 0.118 0.000 1.290 24 F HN 1.395 nan 8.300 nan 0.000 0.495 25 A N 3.691 126.417 122.820 -0.157 0.000 2.799 25 A HA 0.090 4.398 4.320 -0.020 0.000 0.287 25 A C 1.726 179.515 177.584 0.342 0.000 1.484 25 A CA 1.575 53.664 52.037 0.087 0.000 0.813 25 A CB -2.158 16.954 19.000 0.187 0.000 1.009 25 A HN 2.692 nan 8.150 nan 0.000 0.545 26 G N -4.664 104.255 108.800 0.199 0.000 2.159 26 G HA2 -0.305 3.643 3.960 -0.020 0.000 0.256 26 G HA3 -0.305 3.643 3.960 -0.020 0.000 0.256 26 G C -0.044 174.828 174.900 -0.047 0.000 0.977 26 G CA 0.714 45.854 45.100 0.067 0.000 0.652 26 G HN 1.435 nan 8.290 nan 0.000 0.531 27 W N -0.031 121.353 121.300 0.140 0.000 2.576 27 W HA 0.738 5.387 4.660 -0.019 0.000 0.360 27 W C 0.497 177.087 176.519 0.119 0.000 1.109 27 W CA -0.447 56.973 57.345 0.124 0.000 1.237 27 W CB 1.615 31.157 29.460 0.138 0.000 1.369 27 W HN 0.225 nan 8.180 nan 0.000 0.609 28 S N 2.199 118.122 115.700 0.370 0.000 2.448 28 S HA 0.764 5.222 4.470 -0.020 0.000 0.320 28 S C -1.064 173.698 174.600 0.271 0.000 1.071 28 S CA -0.376 57.999 58.200 0.292 0.000 1.113 28 S CB -0.460 62.940 63.200 0.333 0.000 0.972 28 S HN 0.415 nan 8.310 nan 0.000 0.465 29 L N 5.688 126.981 121.223 0.117 0.000 2.376 29 L HA 0.640 4.968 4.340 -0.020 0.000 0.258 29 L C -2.428 174.329 176.870 -0.188 0.000 1.013 29 L CA -2.507 52.285 54.840 -0.080 0.000 0.822 29 L CB 2.858 44.795 42.059 -0.203 0.000 1.388 29 L HN 0.438 nan 8.230 nan 0.000 0.413 30 P HA 0.018 nan 4.420 nan 0.000 0.282 30 P C 0.441 177.542 177.300 -0.331 0.000 1.274 30 P CA 0.000 62.822 63.100 -0.464 0.000 0.770 30 P CB 1.911 33.058 31.700 -0.922 0.000 0.867 31 V N 3.150 122.941 119.914 -0.206 0.000 2.667 31 V HA -0.134 3.974 4.120 -0.020 0.000 0.252 31 V C 0.925 176.969 176.094 -0.083 0.000 1.065 31 V CA 2.176 64.412 62.300 -0.107 0.000 1.083 31 V CB -0.588 31.213 31.823 -0.036 0.000 0.692 31 V HN 0.857 nan 8.190 nan 0.000 0.468 32 Q N -3.520 116.175 119.800 -0.176 0.000 2.973 32 Q HA 0.284 4.612 4.340 -0.020 0.000 0.313 32 Q C -1.356 174.476 176.000 -0.281 0.000 0.860 32 Q CA -0.768 54.982 55.803 -0.088 0.000 0.780 32 Q CB 0.724 29.502 28.738 0.068 0.000 1.485 32 Q HN 0.101 nan 8.270 nan 0.000 0.453 33 Y N -0.219 120.067 120.300 -0.023 0.000 3.305 33 Y HA 0.488 5.025 4.550 -0.021 0.000 0.323 33 Y C 1.930 177.814 175.900 -0.028 0.000 1.478 33 Y CA -0.731 57.351 58.100 -0.031 0.000 0.782 33 Y CB 0.130 38.565 38.460 -0.043 0.000 1.178 33 Y HN 0.461 nan 8.280 nan 0.000 0.810 34 R N 0.227 120.834 120.500 0.178 0.000 2.062 34 R HA -0.015 4.313 4.340 -0.020 0.000 0.229 34 R C -0.578 175.743 176.300 0.035 0.000 1.128 34 R CA 1.093 57.232 56.100 0.064 0.000 0.960 34 R CB -0.354 29.963 30.300 0.029 0.000 0.855 34 R HN 0.496 nan 8.270 nan 0.000 0.432 35 D N 1.357 121.775 120.400 0.031 0.000 2.341 35 D HA 0.027 4.655 4.640 -0.020 0.000 0.245 35 D C 0.178 176.489 176.300 0.018 0.000 1.106 35 D CA 0.107 54.110 54.000 0.005 0.000 0.905 35 D CB 1.281 42.069 40.800 -0.021 0.000 1.202 35 D HN 0.102 nan 8.370 nan 0.000 0.426 36 S N 0.955 116.641 115.700 -0.023 0.000 2.569 36 S HA -0.074 4.384 4.470 -0.020 0.000 0.274 36 S C 1.292 175.865 174.600 -0.045 0.000 1.353 36 S CA -0.021 58.129 58.200 -0.083 0.000 1.023 36 S CB 0.438 63.537 63.200 -0.168 0.000 0.876 36 S HN 0.607 nan 8.310 nan 0.000 0.540 37 H N 0.186 119.294 119.070 0.064 0.000 2.423 37 H HA -0.020 4.523 4.556 -0.021 0.000 0.297 37 H C 1.962 177.363 175.328 0.122 0.000 1.075 37 H CA 1.727 57.834 56.048 0.098 0.000 1.342 37 H CB -1.603 28.215 29.762 0.094 0.000 1.395 37 H HN 0.754 nan 8.280 nan 0.000 0.530 38 T N -1.942 112.543 114.554 -0.114 0.000 2.833 38 T HA -0.174 4.164 4.350 -0.020 0.000 0.269 38 T C 1.530 176.278 174.700 0.080 0.000 1.054 38 T CA 1.325 63.444 62.100 0.032 0.000 1.135 38 T CB -0.226 68.577 68.868 -0.108 0.000 0.869 38 T HN 0.340 nan 8.240 nan 0.000 0.466 39 D N 0.855 121.280 120.400 0.041 0.000 2.162 39 D HA -0.009 4.619 4.640 -0.020 0.000 0.203 39 D C 2.381 178.769 176.300 0.147 0.000 0.967 39 D CA 1.108 55.154 54.000 0.076 0.000 0.840 39 D CB -0.309 40.507 40.800 0.026 0.000 0.972 39 D HN 0.458 nan 8.370 nan 0.000 0.482 40 S N -0.461 115.327 115.700 0.147 0.000 2.382 40 S HA -0.209 4.249 4.470 -0.020 0.000 0.228 40 S C 1.879 176.629 174.600 0.251 0.000 1.027 40 S CA 1.377 59.676 58.200 0.164 0.000 0.991 40 S CB -0.162 63.124 63.200 0.144 0.000 0.823 40 S HN 0.386 nan 8.310 nan 0.000 0.469 41 H N 0.826 119.998 119.070 0.171 0.000 2.256 41 H HA 0.021 4.563 4.556 -0.024 0.000 0.299 41 H C 2.052 177.462 175.328 0.137 0.000 1.071 41 H CA 2.200 58.349 56.048 0.168 0.000 1.280 41 H CB -0.355 29.498 29.762 0.152 0.000 1.370 41 H HN 0.333 nan 8.280 nan 0.000 0.490 42 L N -0.423 121.034 121.223 0.391 0.000 2.081 42 L HA -0.250 4.078 4.340 -0.020 0.000 0.212 42 L C 2.609 179.589 176.870 0.183 0.000 1.080 42 L CA 1.754 56.748 54.840 0.256 0.000 0.754 42 L CB -0.712 41.444 42.059 0.163 0.000 0.893 42 L HN 0.485 nan 8.230 nan 0.000 0.433 43 H N 0.072 119.222 119.070 0.133 0.000 2.387 43 H HA -0.146 4.399 4.556 -0.019 0.000 0.299 43 H C 2.164 177.567 175.328 0.125 0.000 1.090 43 H CA 2.079 58.212 56.048 0.142 0.000 1.332 43 H CB -0.016 29.808 29.762 0.104 0.000 1.386 43 H HN 0.153 nan 8.280 nan 0.000 0.516 44 T N 0.459 115.068 114.554 0.092 0.000 2.788 44 T HA -0.074 4.264 4.350 -0.020 0.000 0.268 44 T C 1.823 176.502 174.700 -0.034 0.000 1.044 44 T CA 1.231 63.355 62.100 0.041 0.000 1.139 44 T CB -0.053 68.887 68.868 0.120 0.000 0.867 44 T HN 0.392 nan 8.240 nan 0.000 0.454 45 R N 0.586 121.065 120.500 -0.035 0.000 2.313 45 R HA 0.141 4.469 4.340 -0.020 0.000 0.199 45 R C 1.779 178.012 176.300 -0.111 0.000 0.958 45 R CA 0.545 56.613 56.100 -0.053 0.000 1.047 45 R CB 0.138 30.436 30.300 -0.003 0.000 0.955 45 R HN 0.357 nan 8.270 nan 0.000 0.481 46 Q N -1.641 118.042 119.800 -0.195 0.000 2.280 46 Q HA 0.149 4.477 4.340 -0.020 0.000 0.244 46 Q C 0.735 176.320 176.000 -0.693 0.000 0.847 46 Q CA 0.568 56.143 55.803 -0.379 0.000 0.945 46 Q CB 0.982 29.501 28.738 -0.364 0.000 1.115 46 Q HN 0.428 nan 8.270 nan 0.000 0.513 47 H N -1.085 117.820 119.070 -0.275 0.000 4.474 47 H HA 0.330 4.876 4.556 -0.017 0.000 0.109 47 H C 0.543 175.765 175.328 -0.177 0.000 1.226 47 H CA 0.910 56.798 56.048 -0.266 0.000 0.841 47 H CB 1.176 30.660 29.762 -0.464 0.000 1.325 47 H HN 0.211 nan 8.280 nan 0.000 0.200 48 C N 0.554 119.822 119.300 -0.054 0.000 2.925 48 C HA 0.629 5.077 4.460 -0.020 0.000 0.364 48 C C -1.019 174.049 174.990 0.129 0.000 1.118 48 C CA -1.044 58.006 59.018 0.052 0.000 1.075 48 C CB 0.657 28.442 27.740 0.076 0.000 1.398 48 C HN 0.515 nan 8.230 nan 0.000 0.543 49 S N 1.038 116.819 115.700 0.136 0.000 2.599 49 S HA 0.861 5.319 4.470 -0.020 0.000 0.294 49 S C -1.109 173.468 174.600 -0.038 0.000 1.094 49 S CA -0.662 57.554 58.200 0.026 0.000 0.931 49 S CB 1.696 64.839 63.200 -0.094 0.000 1.093 49 S HN 1.255 nan 8.310 nan 0.000 0.488 50 L N 2.318 123.427 121.223 -0.191 0.000 2.287 50 L HA 0.664 4.992 4.340 -0.020 0.000 0.287 50 L C -1.839 174.906 176.870 -0.208 0.000 1.022 50 L CA -0.157 54.625 54.840 -0.096 0.000 0.814 50 L CB 0.028 42.039 42.059 -0.080 0.000 1.217 50 L HN 0.540 nan 8.230 nan 0.000 0.420 51 F N 2.706 122.704 119.950 0.081 0.000 2.495 51 F HA 0.363 4.878 4.527 -0.020 0.000 0.327 51 F C -0.028 175.837 175.800 0.108 0.000 1.103 51 F CA -0.746 57.318 58.000 0.106 0.000 0.949 51 F CB 1.582 40.639 39.000 0.095 0.000 1.142 51 F HN 0.427 nan 8.300 nan 0.000 0.457 52 D N 2.537 123.129 120.400 0.319 0.000 2.396 52 D HA 0.321 4.949 4.640 -0.020 0.000 0.225 52 D C -0.157 176.281 176.300 0.231 0.000 1.121 52 D CA -0.263 53.891 54.000 0.256 0.000 0.853 52 D CB 1.143 42.171 40.800 0.380 0.000 1.043 52 D HN 0.323 nan 8.370 nan 0.000 0.500 53 V N 1.493 121.526 119.914 0.198 0.000 2.887 53 V HA 0.268 4.376 4.120 -0.020 0.000 0.370 53 V C 1.056 177.184 176.094 0.056 0.000 1.322 53 V CA -0.428 61.991 62.300 0.198 0.000 1.267 53 V CB 0.011 31.853 31.823 0.032 0.000 1.344 53 V HN 0.317 nan 8.190 nan 0.000 0.573 54 S N 1.644 117.404 115.700 0.100 0.000 2.507 54 S HA -0.101 4.357 4.470 -0.020 0.000 0.235 54 S C 1.777 176.206 174.600 -0.284 0.000 0.988 54 S CA 1.437 59.604 58.200 -0.055 0.000 0.944 54 S CB -0.496 62.696 63.200 -0.014 0.000 0.762 54 S HN 1.005 nan 8.310 nan 0.000 0.526 55 H N 0.606 119.256 119.070 -0.700 0.000 2.524 55 H HA 0.228 4.771 4.556 -0.021 0.000 0.282 55 H C 0.601 175.566 175.328 -0.604 0.000 1.016 55 H CA 0.055 55.313 56.048 -1.316 0.000 1.270 55 H CB -0.681 28.089 29.762 -1.653 0.000 1.394 55 H HN 0.351 nan 8.280 nan 0.000 0.568 56 M N 1.322 120.520 119.600 -0.671 0.000 2.243 56 M HA 0.049 4.517 4.480 -0.020 0.000 0.341 56 M C -0.093 176.078 176.300 -0.215 0.000 1.130 56 M CA -0.716 54.333 55.300 -0.418 0.000 1.162 56 M CB 1.209 33.568 32.600 -0.401 0.000 1.497 56 M HN 0.087 nan 8.290 nan 0.000 0.456 57 L N 3.995 125.155 121.223 -0.104 0.000 2.418 57 L HA 0.092 4.420 4.340 -0.020 0.000 0.274 57 L C -0.583 176.248 176.870 -0.064 0.000 1.135 57 L CA 0.755 55.575 54.840 -0.033 0.000 0.870 57 L CB 0.243 42.358 42.059 0.093 0.000 1.154 57 L HN 0.558 nan 8.230 nan 0.000 0.462 58 Q N 4.381 124.155 119.800 -0.043 0.000 2.333 58 Q HA 0.532 4.860 4.340 -0.020 0.000 0.265 58 Q C -0.587 175.421 176.000 0.013 0.000 0.989 58 Q CA -0.574 55.204 55.803 -0.040 0.000 0.842 58 Q CB 1.740 30.507 28.738 0.048 0.000 1.262 58 Q HN 0.783 nan 8.270 nan 0.000 0.451 59 T N -0.540 114.013 114.554 -0.003 0.000 2.906 59 T HA 0.616 4.954 4.350 -0.020 0.000 0.295 59 T C -0.663 174.087 174.700 0.084 0.000 1.075 59 T CA -1.047 61.080 62.100 0.046 0.000 1.005 59 T CB 2.010 70.909 68.868 0.051 0.000 1.136 59 T HN 0.314 nan 8.240 nan 0.000 0.498 60 K N 1.590 122.039 120.400 0.081 0.000 2.345 60 K HA 0.500 4.808 4.320 -0.020 0.000 0.255 60 K C -0.932 175.721 176.600 0.089 0.000 0.934 60 K CA -1.005 55.346 56.287 0.106 0.000 0.801 60 K CB 1.868 34.349 32.500 -0.032 0.000 1.137 60 K HN 0.494 nan 8.250 nan 0.000 0.424 61 I N 5.363 126.010 120.570 0.129 0.000 2.306 61 I HA 0.254 4.412 4.170 -0.020 0.000 0.288 61 I C 0.119 176.302 176.117 0.110 0.000 1.036 61 I CA -0.473 60.886 61.300 0.097 0.000 1.221 61 I CB 0.077 38.131 38.000 0.089 0.000 1.385 61 I HN 0.443 nan 8.210 nan 0.000 0.472 62 L N 4.817 126.087 121.223 0.078 0.000 2.431 62 L HA 0.942 5.270 4.340 -0.020 0.000 0.260 62 L C 0.748 177.652 176.870 0.058 0.000 1.098 62 L CA -0.595 54.291 54.840 0.077 0.000 0.800 62 L CB 1.167 43.253 42.059 0.045 0.000 1.210 62 L HN 0.762 nan 8.230 nan 0.000 0.465 63 G N -0.221 108.611 108.800 0.053 0.000 2.617 63 G HA2 -0.133 3.815 3.960 -0.020 0.000 0.686 63 G HA3 -0.133 3.815 3.960 -0.020 0.000 0.686 63 G C 0.249 175.171 174.900 0.036 0.000 1.214 63 G CA -0.183 44.940 45.100 0.038 0.000 0.796 63 G HN 0.831 nan 8.290 nan 0.000 0.654 64 S N -0.976 114.740 115.700 0.027 0.000 2.481 64 S HA 0.037 4.495 4.470 -0.020 0.000 0.231 64 S C 0.926 175.539 174.600 0.022 0.000 0.996 64 S CA 1.729 59.943 58.200 0.023 0.000 0.942 64 S CB 0.238 63.448 63.200 0.018 0.000 0.768 64 S HN 0.556 nan 8.310 nan 0.000 0.520 65 D N 1.650 122.064 120.400 0.023 0.000 2.463 65 D HA 0.136 4.764 4.640 -0.020 0.000 0.224 65 D C 1.751 178.067 176.300 0.027 0.000 1.174 65 D CA -0.089 53.924 54.000 0.022 0.000 0.829 65 D CB 0.226 41.037 40.800 0.019 0.000 0.993 65 D HN 0.644 nan 8.370 nan 0.000 0.497 66 R N 0.132 120.652 120.500 0.033 0.000 2.083 66 R HA -0.100 4.229 4.340 -0.020 0.000 0.237 66 R C 1.761 178.084 176.300 0.038 0.000 1.137 66 R CA 1.005 57.130 56.100 0.041 0.000 0.951 66 R CB -1.009 29.323 30.300 0.054 0.000 0.851 66 R HN -0.055 nan 8.270 nan 0.000 0.434 67 V N 2.037 121.969 119.914 0.031 0.000 2.332 67 V HA -0.256 3.852 4.120 -0.020 0.000 0.248 67 V C 2.725 178.837 176.094 0.030 0.000 1.055 67 V CA 2.210 64.525 62.300 0.027 0.000 1.038 67 V CB -0.670 31.164 31.823 0.018 0.000 0.651 67 V HN 0.436 nan 8.190 nan 0.000 0.450 68 K N 0.003 120.420 120.400 0.028 0.000 2.057 68 K HA -0.209 4.099 4.320 -0.020 0.000 0.207 68 K C 2.253 178.873 176.600 0.033 0.000 1.049 68 K CA 1.904 58.208 56.287 0.029 0.000 0.931 68 K CB -0.235 32.279 32.500 0.023 0.000 0.714 68 K HN 0.458 nan 8.250 nan 0.000 0.440 69 L N 0.705 121.948 121.223 0.033 0.000 2.017 69 L HA -0.200 4.128 4.340 -0.020 0.000 0.208 69 L C 2.618 179.518 176.870 0.049 0.000 1.073 69 L CA 1.560 56.420 54.840 0.033 0.000 0.745 69 L CB -0.277 41.800 42.059 0.031 0.000 0.894 69 L HN 0.243 nan 8.230 nan 0.000 0.432 70 M N 0.009 119.646 119.600 0.061 0.000 2.117 70 M HA -0.230 4.238 4.480 -0.020 0.000 0.262 70 M C 2.009 178.363 176.300 0.089 0.000 1.065 70 M CA 1.859 57.213 55.300 0.090 0.000 1.114 70 M CB -0.305 32.336 32.600 0.068 0.000 1.361 70 M HN 0.265 nan 8.290 nan 0.000 0.408 71 E N -0.896 119.341 120.200 0.062 0.000 2.409 71 E HA -0.102 4.236 4.350 -0.020 0.000 0.198 71 E C 1.623 178.276 176.600 0.089 0.000 1.024 71 E CA 1.075 57.514 56.400 0.065 0.000 0.861 71 E CB -0.219 29.512 29.700 0.053 0.000 0.788 71 E HN 0.670 nan 8.360 nan 0.000 0.521 72 S N -0.303 115.442 115.700 0.075 0.000 2.593 72 S HA 0.083 4.541 4.470 -0.020 0.000 0.217 72 S C 1.601 176.247 174.600 0.077 0.000 0.966 72 S CA 0.127 58.368 58.200 0.069 0.000 0.914 72 S CB 0.107 63.329 63.200 0.037 0.000 0.776 72 S HN 0.166 nan 8.310 nan 0.000 0.523 73 L N 0.685 121.972 121.223 0.107 0.000 2.766 73 L HA 0.395 4.723 4.340 -0.020 0.000 0.241 73 L C 0.454 177.485 176.870 0.267 0.000 1.080 73 L CA -0.132 54.788 54.840 0.134 0.000 0.909 73 L CB 0.779 42.879 42.059 0.068 0.000 1.277 73 L HN 0.326 nan 8.230 nan 0.000 0.510 74 V N -2.631 117.399 119.914 0.193 0.000 3.096 74 V HA 0.384 4.492 4.120 -0.020 0.000 0.319 74 V C 1.099 177.157 176.094 -0.060 0.000 1.103 74 V CA -0.341 62.000 62.300 0.068 0.000 1.016 74 V CB 1.679 33.478 31.823 -0.040 0.000 1.090 74 V HN -0.026 nan 8.190 nan 0.000 0.449 75 V N -1.473 118.297 119.914 -0.241 0.000 3.506 75 V HA 0.475 4.583 4.120 -0.020 0.000 0.263 75 V C 1.059 176.920 176.094 -0.389 0.000 1.203 75 V CA 0.787 62.762 62.300 -0.541 0.000 1.133 75 V CB -0.908 30.485 31.823 -0.717 0.000 0.802 75 V HN 1.178 nan 8.190 nan 0.000 0.459 76 G N -0.031 108.628 108.800 -0.235 0.000 2.562 76 G HA2 0.375 4.323 3.960 -0.020 0.000 0.275 76 G HA3 0.375 4.323 3.960 -0.020 0.000 0.275 76 G C -1.055 173.794 174.900 -0.085 0.000 1.196 76 G CA -0.357 44.646 45.100 -0.163 0.000 0.908 76 G HN 0.275 nan 8.290 nan 0.000 0.524 77 D N 0.855 121.223 120.400 -0.053 0.000 2.517 77 D HA 0.165 4.793 4.640 -0.020 0.000 0.220 77 D C 1.587 177.876 176.300 -0.018 0.000 1.158 77 D CA -0.400 53.589 54.000 -0.018 0.000 0.992 77 D CB 0.607 41.405 40.800 -0.004 0.000 1.058 77 D HN 0.066 nan 8.370 nan 0.000 0.516 78 I N 1.062 121.621 120.570 -0.017 0.000 2.286 78 I HA -0.148 4.010 4.170 -0.020 0.000 0.245 78 I C 2.339 178.451 176.117 -0.008 0.000 1.104 78 I CA 0.588 61.877 61.300 -0.017 0.000 1.397 78 I CB -1.233 36.761 38.000 -0.011 0.000 1.072 78 I HN 0.231 nan 8.210 nan 0.000 0.417 79 A N 0.949 123.769 122.820 0.001 0.000 1.908 79 A HA -0.227 4.081 4.320 -0.020 0.000 0.218 79 A C 2.136 179.719 177.584 -0.001 0.000 1.181 79 A CA 1.790 53.829 52.037 0.003 0.000 0.627 79 A CB -0.665 18.340 19.000 0.009 0.000 0.818 79 A HN 0.350 nan 8.150 nan 0.000 0.445 80 E N -0.135 120.065 120.200 0.000 0.000 2.267 80 E HA -0.030 4.308 4.350 -0.020 0.000 0.197 80 E C 0.362 176.958 176.600 -0.006 0.000 0.998 80 E CA 0.118 56.517 56.400 -0.000 0.000 0.830 80 E CB -0.528 29.174 29.700 0.003 0.000 0.751 80 E HN 0.643 nan 8.360 nan 0.000 0.491 81 L N 1.935 123.151 121.223 -0.011 0.000 2.559 81 L HA -0.016 4.312 4.340 -0.020 0.000 0.274 81 L C 0.787 177.646 176.870 -0.019 0.000 1.205 81 L CA 0.224 55.053 54.840 -0.019 0.000 0.907 81 L CB 0.329 42.373 42.059 -0.025 0.000 1.153 81 L HN 0.021 nan 8.230 nan 0.000 0.490 82 R N 3.959 124.446 120.500 -0.021 0.000 2.637 82 R HA 0.276 4.604 4.340 -0.020 0.000 0.269 82 R C -2.244 174.039 176.300 -0.028 0.000 1.089 82 R CA -1.711 54.377 56.100 -0.021 0.000 1.177 82 R CB -0.036 30.253 30.300 -0.019 0.000 1.091 82 R HN 0.343 nan 8.270 nan 0.000 0.540 83 P HA -0.092 nan 4.420 nan 0.000 0.264 83 P C -0.755 176.521 177.300 -0.040 0.000 1.183 83 P CA 0.561 63.639 63.100 -0.036 0.000 0.763 83 P CB 0.325 32.006 31.700 -0.031 0.000 0.807 84 N N -0.484 118.185 118.700 -0.052 0.000 2.741 84 N HA -0.226 4.502 4.740 -0.020 0.000 0.251 84 N C -0.115 175.370 175.510 -0.041 0.000 1.112 84 N CA 1.001 54.022 53.050 -0.049 0.000 0.750 84 N CB -1.279 37.182 38.487 -0.043 0.000 1.119 84 N HN 0.635 nan 8.380 nan 0.000 0.561 85 Q N -0.009 119.765 119.800 -0.043 0.000 2.309 85 Q HA 0.644 4.972 4.340 -0.020 0.000 0.264 85 Q C 0.040 176.005 176.000 -0.058 0.000 1.008 85 Q CA -0.507 55.264 55.803 -0.052 0.000 0.853 85 Q CB 1.648 30.359 28.738 -0.045 0.000 1.314 85 Q HN 0.281 nan 8.270 nan 0.000 0.448 86 G N 0.556 109.305 108.800 -0.086 0.000 2.733 86 G HA2 0.661 4.609 3.960 -0.020 0.000 0.288 86 G HA3 0.661 4.609 3.960 -0.020 0.000 0.288 86 G C -1.464 173.364 174.900 -0.121 0.000 1.373 86 G CA -0.355 44.690 45.100 -0.092 0.000 0.895 86 G HN 0.526 nan 8.290 nan 0.000 0.479 87 T N -1.122 113.367 114.554 -0.109 0.000 2.853 87 T HA 0.487 4.825 4.350 -0.020 0.000 0.311 87 T C -1.449 173.197 174.700 -0.090 0.000 1.307 87 T CA -0.451 61.600 62.100 -0.083 0.000 1.019 87 T CB 1.542 70.391 68.868 -0.032 0.000 1.264 87 T HN 0.797 nan 8.240 nan 0.000 0.497 88 L N 3.054 124.260 121.223 -0.029 0.000 2.397 88 L HA 0.776 5.104 4.340 -0.020 0.000 0.271 88 L C 0.131 176.895 176.870 -0.176 0.000 1.148 88 L CA 0.855 55.656 54.840 -0.065 0.000 0.825 88 L CB 1.109 43.217 42.059 0.082 0.000 1.117 88 L HN 0.691 nan 8.230 nan 0.000 0.456 89 S N 3.459 119.012 115.700 -0.245 0.000 2.776 89 S HA 0.829 5.287 4.470 -0.020 0.000 0.292 89 S C -1.484 172.913 174.600 -0.339 0.000 1.187 89 S CA -0.738 57.280 58.200 -0.304 0.000 0.834 89 S CB 0.799 63.829 63.200 -0.283 0.000 1.199 89 S HN 0.592 nan 8.310 nan 0.000 0.514 90 L N 1.284 122.309 121.223 -0.330 0.000 2.409 90 L HA 0.597 4.925 4.340 -0.020 0.000 0.262 90 L C -1.375 175.388 176.870 -0.178 0.000 0.992 90 L CA -0.604 54.072 54.840 -0.274 0.000 0.817 90 L CB 1.888 43.838 42.059 -0.181 0.000 1.350 90 L HN 0.606 nan 8.230 nan 0.000 0.411 91 F N 0.980 120.861 119.950 -0.114 0.000 2.404 91 F HA 0.481 4.997 4.527 -0.019 0.000 0.354 91 F C 0.586 176.352 175.800 -0.056 0.000 1.122 91 F CA -0.602 57.344 58.000 -0.089 0.000 1.080 91 F CB 2.105 41.038 39.000 -0.111 0.000 1.131 91 F HN 0.478 nan 8.300 nan 0.000 0.471 92 T N 0.054 114.716 114.554 0.180 0.000 2.930 92 T HA 0.537 4.875 4.350 -0.020 0.000 0.290 92 T C -0.619 174.130 174.700 0.081 0.000 1.052 92 T CA -1.086 61.084 62.100 0.116 0.000 1.017 92 T CB 1.971 70.918 68.868 0.132 0.000 1.137 92 T HN 0.505 nan 8.240 nan 0.000 0.511 93 N N -0.188 118.543 118.700 0.052 0.000 2.518 93 N HA 0.354 5.082 4.740 -0.020 0.000 0.284 93 N C 0.690 176.217 175.510 0.027 0.000 1.230 93 N CA -1.009 52.052 53.050 0.019 0.000 0.941 93 N CB 0.378 38.857 38.487 -0.012 0.000 1.219 93 N HN 0.503 nan 8.380 nan 0.000 0.560 94 E N -0.349 119.855 120.200 0.006 0.000 2.209 94 E HA -0.129 4.209 4.350 -0.020 0.000 0.196 94 E C 1.307 177.910 176.600 0.004 0.000 0.993 94 E CA 1.348 57.749 56.400 0.002 0.000 0.819 94 E CB -0.582 29.111 29.700 -0.011 0.000 0.745 94 E HN 0.723 nan 8.360 nan 0.000 0.477 95 A N -0.373 122.449 122.820 0.003 0.000 2.169 95 A HA 0.259 4.567 4.320 -0.020 0.000 0.212 95 A C 1.789 179.387 177.584 0.023 0.000 1.153 95 A CA 1.254 53.296 52.037 0.008 0.000 0.756 95 A CB -0.062 18.936 19.000 -0.003 0.000 0.813 95 A HN 0.296 nan 8.150 nan 0.000 0.471 96 G N -2.148 106.676 108.800 0.039 0.000 2.194 96 G HA2 -0.042 3.906 3.960 -0.020 0.000 0.236 96 G HA3 -0.042 3.906 3.960 -0.020 0.000 0.236 96 G C 0.814 175.749 174.900 0.059 0.000 0.987 96 G CA 0.230 45.372 45.100 0.070 0.000 0.635 96 G HN 1.361 nan 8.290 nan 0.000 0.520 97 G N -0.437 108.376 108.800 0.022 0.000 2.684 97 G HA2 0.520 4.468 3.960 -0.020 0.000 0.255 97 G HA3 0.520 4.468 3.960 -0.020 0.000 0.255 97 G C 0.096 175.028 174.900 0.053 0.000 1.219 97 G CA -0.329 44.775 45.100 0.007 0.000 0.901 97 G HN 0.697 nan 8.290 nan 0.000 0.548 98 I N 0.747 121.375 120.570 0.097 0.000 2.339 98 I HA 0.182 4.340 4.170 -0.020 0.000 0.290 98 I C 0.861 177.129 176.117 0.253 0.000 0.994 98 I CA -0.400 61.003 61.300 0.171 0.000 1.191 98 I CB 1.866 40.004 38.000 0.229 0.000 1.343 98 I HN 0.373 nan 8.210 nan 0.000 0.458 99 L N 3.860 125.162 121.223 0.131 0.000 2.209 99 L HA 0.208 4.536 4.340 -0.020 0.000 0.207 99 L C 0.164 176.844 176.870 -0.316 0.000 1.094 99 L CA 0.825 55.694 54.840 0.049 0.000 0.790 99 L CB -0.089 41.989 42.059 0.033 0.000 0.932 99 L HN 0.647 nan 8.230 nan 0.000 0.447 100 D N -1.294 118.895 120.400 -0.353 0.000 2.884 100 D HA 0.108 4.736 4.640 -0.020 0.000 0.255 100 D C -2.015 174.066 176.300 -0.366 0.000 1.142 100 D CA -0.622 52.925 54.000 -0.755 0.000 0.726 100 D CB 1.321 41.863 40.800 -0.429 0.000 1.436 100 D HN -0.007 nan 8.370 nan 0.000 0.441 101 D N 1.223 121.442 120.400 -0.303 0.000 2.217 101 D HA 0.707 5.335 4.640 -0.020 0.000 0.248 101 D C 0.100 176.231 176.300 -0.283 0.000 1.008 101 D CA -0.481 53.392 54.000 -0.213 0.000 0.914 101 D CB 1.491 42.266 40.800 -0.042 0.000 1.182 101 D HN 0.546 nan 8.370 nan 0.000 0.451 102 L N -3.098 117.930 121.223 -0.325 0.000 2.765 102 L HA 0.655 4.983 4.340 -0.020 0.000 0.263 102 L C -1.350 175.358 176.870 -0.271 0.000 1.068 102 L CA -1.292 53.351 54.840 -0.328 0.000 0.903 102 L CB 1.682 43.450 42.059 -0.484 0.000 1.512 102 L HN 0.330 nan 8.230 nan 0.000 0.404 103 I N 1.803 122.222 120.570 -0.252 0.000 2.418 103 I HA 0.602 4.760 4.170 -0.020 0.000 0.287 103 I C -1.019 174.960 176.117 -0.231 0.000 1.008 103 I CA -1.004 60.169 61.300 -0.210 0.000 1.104 103 I CB 2.092 39.986 38.000 -0.177 0.000 1.264 103 I HN 0.448 nan 8.210 nan 0.000 0.438 104 V N 6.055 125.858 119.914 -0.185 0.000 2.495 104 V HA 0.590 4.698 4.120 -0.020 0.000 0.298 104 V C -0.379 175.665 176.094 -0.084 0.000 1.031 104 V CA 0.143 62.357 62.300 -0.145 0.000 0.871 104 V CB 2.189 33.936 31.823 -0.127 0.000 0.988 104 V HN 0.802 nan 8.190 nan 0.000 0.432 105 T N 5.731 120.270 114.554 -0.026 0.000 2.807 105 T HA 0.337 4.675 4.350 -0.020 0.000 0.279 105 T C -0.163 174.541 174.700 0.007 0.000 0.993 105 T CA -0.354 61.755 62.100 0.014 0.000 0.970 105 T CB 0.948 69.879 68.868 0.104 0.000 0.950 105 T HN 0.708 nan 8.240 nan 0.000 0.441 106 N N 3.627 122.312 118.700 -0.026 0.000 2.807 106 N HA 0.053 4.781 4.740 -0.020 0.000 0.259 106 N C 0.388 175.851 175.510 -0.078 0.000 1.149 106 N CA -0.183 52.840 53.050 -0.043 0.000 1.042 106 N CB 0.329 38.795 38.487 -0.035 0.000 1.367 106 N HN 0.784 nan 8.380 nan 0.000 0.516 107 T N -0.365 114.102 114.554 -0.145 0.000 2.813 107 T HA 0.065 4.403 4.350 -0.020 0.000 0.297 107 T C 1.462 176.050 174.700 -0.187 0.000 1.036 107 T CA -0.097 61.873 62.100 -0.215 0.000 1.044 107 T CB 0.562 69.160 68.868 -0.450 0.000 0.993 107 T HN 0.341 nan 8.240 nan 0.000 0.535 108 S N -0.354 115.259 115.700 -0.145 0.000 2.558 108 S HA 0.097 4.555 4.470 -0.020 0.000 0.217 108 S C 0.955 175.508 174.600 -0.079 0.000 0.975 108 S CA -0.138 58.008 58.200 -0.089 0.000 0.912 108 S CB -0.319 62.846 63.200 -0.057 0.000 0.776 108 S HN 0.779 nan 8.310 nan 0.000 0.526 109 E N 1.657 121.781 120.200 -0.127 0.000 2.365 109 E HA 0.361 4.699 4.350 -0.020 0.000 0.188 109 E C 1.160 177.785 176.600 0.042 0.000 1.102 109 E CA 0.304 56.697 56.400 -0.012 0.000 0.927 109 E CB -0.605 29.161 29.700 0.111 0.000 1.073 109 E HN 0.591 nan 8.360 nan 0.000 0.467 110 G N 2.009 110.792 108.800 -0.027 0.000 2.203 110 G HA2 -0.316 3.632 3.960 -0.020 0.000 0.263 110 G HA3 -0.316 3.632 3.960 -0.020 0.000 0.263 110 G C 0.006 174.956 174.900 0.082 0.000 1.012 110 G CA 0.854 45.967 45.100 0.021 0.000 0.749 110 G HN 0.588 nan 8.290 nan 0.000 0.512 111 H N -2.322 116.762 119.070 0.022 0.000 2.961 111 H HA 0.650 5.194 4.556 -0.020 0.000 0.371 111 H C -0.867 174.492 175.328 0.053 0.000 1.190 111 H CA -1.429 54.641 56.048 0.036 0.000 1.138 111 H CB 1.190 30.976 29.762 0.039 0.000 1.816 111 H HN 0.109 nan 8.280 nan 0.000 0.551 112 L N 2.523 123.859 121.223 0.187 0.000 2.292 112 L HA 0.160 4.488 4.340 -0.020 0.000 0.284 112 L C -0.828 176.222 176.870 0.299 0.000 1.065 112 L CA -0.961 53.962 54.840 0.138 0.000 0.806 112 L CB 0.704 42.816 42.059 0.089 0.000 1.175 112 L HN 0.529 nan 8.230 nan 0.000 0.431 113 Y N 4.253 124.605 120.300 0.087 0.000 2.504 113 Y HA 0.447 4.984 4.550 -0.020 0.000 0.339 113 Y C -0.632 175.285 175.900 0.029 0.000 0.974 113 Y CA -0.863 57.300 58.100 0.105 0.000 1.232 113 Y CB 0.847 39.354 38.460 0.078 0.000 1.108 113 Y HN 0.193 nan 8.280 nan 0.000 0.509 114 V N 7.037 126.805 119.914 -0.243 0.000 2.435 114 V HA 0.497 4.605 4.120 -0.020 0.000 0.290 114 V C -0.647 175.205 176.094 -0.404 0.000 1.030 114 V CA -0.906 61.221 62.300 -0.289 0.000 0.881 114 V CB 1.480 33.248 31.823 -0.093 0.000 0.983 114 V HN 0.492 nan 8.190 nan 0.000 0.445 115 V N 4.470 124.139 119.914 -0.408 0.000 2.443 115 V HA 0.627 4.735 4.120 -0.020 0.000 0.293 115 V C 0.026 175.976 176.094 -0.242 0.000 1.021 115 V CA -0.274 61.824 62.300 -0.338 0.000 0.848 115 V CB 1.743 33.334 31.823 -0.386 0.000 0.998 115 V HN 1.022 nan 8.190 nan 0.000 0.424 116 S N 3.564 119.163 115.700 -0.168 0.000 2.677 116 S HA 0.573 5.031 4.470 -0.020 0.000 0.304 116 S C -0.422 174.110 174.600 -0.114 0.000 1.108 116 S CA -1.084 57.031 58.200 -0.141 0.000 0.944 116 S CB 1.399 64.561 63.200 -0.063 0.000 1.127 116 S HN 0.543 nan 8.310 nan 0.000 0.511 117 N N 0.590 119.231 118.700 -0.099 0.000 2.412 117 N HA 0.144 4.872 4.740 -0.020 0.000 0.254 117 N C 1.324 176.852 175.510 0.031 0.000 1.232 117 N CA 0.529 53.545 53.050 -0.057 0.000 0.880 117 N CB 0.916 39.399 38.487 -0.006 0.000 1.076 117 N HN 0.827 nan 8.380 nan 0.000 0.458 118 A N 2.718 125.543 122.820 0.010 0.000 1.972 118 A HA -0.078 4.230 4.320 -0.020 0.000 0.219 118 A C 1.927 179.723 177.584 0.354 0.000 1.169 118 A CA 1.800 53.922 52.037 0.141 0.000 0.635 118 A CB -0.680 18.333 19.000 0.023 0.000 0.810 118 A HN 0.725 nan 8.150 nan 0.000 0.446 119 G N -2.169 106.770 108.800 0.231 0.000 2.744 119 G HA2 0.026 3.974 3.960 -0.020 0.000 0.211 119 G HA3 0.026 3.974 3.960 -0.020 0.000 0.211 119 G C 0.849 175.840 174.900 0.151 0.000 1.143 119 G CA 1.171 46.386 45.100 0.191 0.000 0.788 119 G HN 0.519 nan 8.290 nan 0.000 0.534 120 C N 0.641 120.029 119.300 0.147 0.000 3.243 120 C HA 0.229 4.677 4.460 -0.020 0.000 0.286 120 C C 2.162 177.193 174.990 0.069 0.000 1.373 120 C CA -1.175 57.876 59.018 0.054 0.000 1.749 120 C CB -1.308 26.421 27.740 -0.018 0.000 2.313 120 C HN 0.756 nan 8.230 nan 0.000 0.644 121 W N 2.356 123.684 121.300 0.047 0.000 2.321 121 W HA -0.165 4.483 4.660 -0.021 0.000 0.306 121 W C 1.205 177.745 176.519 0.035 0.000 1.217 121 W CA 1.728 59.103 57.345 0.050 0.000 1.257 121 W CB -1.015 28.500 29.460 0.092 0.000 1.145 121 W HN 0.344 nan 8.180 nan 0.000 0.509 122 E N 1.065 120.777 120.200 -0.814 0.000 2.051 122 E HA -0.211 4.127 4.350 -0.020 0.000 0.192 122 E C 2.261 178.669 176.600 -0.321 0.000 0.991 122 E CA 2.080 58.005 56.400 -0.793 0.000 0.799 122 E CB -0.512 28.650 29.700 -0.897 0.000 0.748 122 E HN 0.215 nan 8.360 nan 0.000 0.449 123 K N 0.805 121.066 120.400 -0.232 0.000 2.002 123 K HA -0.225 4.083 4.320 -0.020 0.000 0.209 123 K C 1.355 177.881 176.600 -0.123 0.000 1.048 123 K CA 1.966 58.166 56.287 -0.145 0.000 0.930 123 K CB -0.080 32.361 32.500 -0.098 0.000 0.714 123 K HN -0.000 nan 8.250 nan 0.000 0.438 124 D N 0.866 121.225 120.400 -0.068 0.000 2.097 124 D HA -0.170 4.458 4.640 -0.020 0.000 0.195 124 D C 1.809 178.084 176.300 -0.042 0.000 0.989 124 D CA 0.786 54.762 54.000 -0.040 0.000 0.827 124 D CB -0.219 40.651 40.800 0.117 0.000 0.966 124 D HN 0.130 nan 8.370 nan 0.000 0.456 125 L N 0.550 121.794 121.223 0.035 0.000 2.083 125 L HA -0.025 4.303 4.340 -0.020 0.000 0.209 125 L C 2.021 178.884 176.870 -0.011 0.000 1.083 125 L CA 1.531 56.408 54.840 0.063 0.000 0.752 125 L CB -0.804 41.368 42.059 0.188 0.000 0.899 125 L HN -0.001 nan 8.230 nan 0.000 0.433 126 A N -0.802 121.984 122.820 -0.058 0.000 1.873 126 A HA -0.188 4.120 4.320 -0.020 0.000 0.215 126 A C 2.219 179.742 177.584 -0.101 0.000 1.186 126 A CA 1.741 53.734 52.037 -0.075 0.000 0.616 126 A CB -1.009 17.934 19.000 -0.096 0.000 0.823 126 A HN 0.440 nan 8.150 nan 0.000 0.442 127 L N -0.349 120.781 121.223 -0.155 0.000 1.990 127 L HA -0.210 4.118 4.340 -0.020 0.000 0.213 127 L C 2.547 179.292 176.870 -0.208 0.000 1.072 127 L CA 2.488 57.195 54.840 -0.222 0.000 0.755 127 L CB -0.500 41.330 42.059 -0.381 0.000 0.889 127 L HN 0.474 nan 8.230 nan 0.000 0.432 128 M N -1.680 117.803 119.600 -0.194 0.000 2.123 128 M HA -0.180 4.288 4.480 -0.020 0.000 0.263 128 M C 2.318 178.584 176.300 -0.058 0.000 1.069 128 M CA 1.718 56.947 55.300 -0.119 0.000 1.133 128 M CB -0.455 32.111 32.600 -0.057 0.000 1.356 128 M HN 0.306 nan 8.290 nan 0.000 0.415 129 Q N 1.239 121.016 119.800 -0.039 0.000 2.112 129 Q HA -0.213 4.115 4.340 -0.020 0.000 0.206 129 Q C 1.297 177.280 176.000 -0.028 0.000 0.987 129 Q CA 2.016 57.809 55.803 -0.018 0.000 0.858 129 Q CB -0.241 28.494 28.738 -0.005 0.000 0.905 129 Q HN 0.410 nan 8.270 nan 0.000 0.420 130 D N -0.561 119.811 120.400 -0.047 0.000 2.144 130 D HA -0.117 4.511 4.640 -0.020 0.000 0.200 130 D C 1.612 177.887 176.300 -0.043 0.000 0.978 130 D CA 1.072 55.045 54.000 -0.045 0.000 0.833 130 D CB -0.090 40.675 40.800 -0.059 0.000 0.961 130 D HN 0.127 nan 8.370 nan 0.000 0.470 131 K N 0.578 120.946 120.400 -0.053 0.000 2.062 131 K HA -0.025 4.283 4.320 -0.020 0.000 0.205 131 K C 1.982 178.568 176.600 -0.022 0.000 1.051 131 K CA 0.352 56.614 56.287 -0.042 0.000 0.941 131 K CB -0.501 31.966 32.500 -0.056 0.000 0.719 131 K HN -0.092 nan 8.250 nan 0.000 0.440 132 V N 1.020 120.924 119.914 -0.017 0.000 2.252 132 V HA -0.339 3.769 4.120 -0.020 0.000 0.249 132 V C 2.322 178.413 176.094 -0.004 0.000 1.056 132 V CA 2.224 64.522 62.300 -0.004 0.000 1.022 132 V CB -0.394 31.430 31.823 0.002 0.000 0.641 132 V HN 0.327 nan 8.190 nan 0.000 0.445 133 R N -0.390 120.105 120.500 -0.008 0.000 2.082 133 R HA -0.221 4.107 4.340 -0.020 0.000 0.234 133 R C 2.446 178.741 176.300 -0.008 0.000 1.136 133 R CA 1.973 58.069 56.100 -0.007 0.000 0.935 133 R CB -0.518 29.776 30.300 -0.010 0.000 0.842 133 R HN 0.595 nan 8.270 nan 0.000 0.430 134 E N 0.490 120.682 120.200 -0.013 0.000 2.187 134 E HA -0.251 4.087 4.350 -0.020 0.000 0.199 134 E C 1.821 178.417 176.600 -0.008 0.000 1.004 134 E CA 1.170 57.562 56.400 -0.013 0.000 0.813 134 E CB 0.030 29.720 29.700 -0.018 0.000 0.736 134 E HN 0.104 nan 8.360 nan 0.000 0.468 135 L N 0.848 122.067 121.223 -0.005 0.000 2.072 135 L HA -0.146 4.182 4.340 -0.020 0.000 0.205 135 L C 2.215 179.086 176.870 0.001 0.000 1.079 135 L CA 1.626 56.466 54.840 -0.000 0.000 0.752 135 L CB -0.249 41.812 42.059 0.003 0.000 0.906 135 L HN 0.104 nan 8.230 nan 0.000 0.436 136 Q N -1.179 118.622 119.800 0.001 0.000 2.167 136 Q HA -0.195 4.133 4.340 -0.020 0.000 0.202 136 Q C 1.780 177.781 176.000 0.001 0.000 0.970 136 Q CA 1.259 57.064 55.803 0.002 0.000 0.855 136 Q CB -0.313 28.427 28.738 0.003 0.000 0.911 136 Q HN 0.417 nan 8.270 nan 0.000 0.438 137 N N 0.902 119.601 118.700 -0.002 0.000 2.443 137 N HA -0.149 4.579 4.740 -0.020 0.000 0.184 137 N C 0.719 176.228 175.510 -0.002 0.000 1.037 137 N CA 1.051 54.100 53.050 -0.003 0.000 0.896 137 N CB 0.178 38.663 38.487 -0.005 0.000 0.959 137 N HN 0.309 nan 8.380 nan 0.000 0.442 138 Q N -1.131 118.668 119.800 -0.001 0.000 2.198 138 Q HA 0.272 4.600 4.340 -0.020 0.000 0.209 138 Q C -0.041 175.960 176.000 0.001 0.000 0.848 138 Q CA 0.049 55.851 55.803 -0.000 0.000 0.974 138 Q CB 0.569 29.307 28.738 -0.001 0.000 1.115 138 Q HN 0.296 nan 8.270 nan 0.000 0.494 139 G N 2.164 110.965 108.800 0.002 0.000 2.422 139 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.290 139 G HA3 -0.262 3.686 3.960 -0.020 0.000 0.290 139 G C -0.512 174.391 174.900 0.005 0.000 1.059 139 G CA -0.011 45.091 45.100 0.003 0.000 1.242 139 G HN 0.150 nan 8.290 nan 0.000 0.520 140 R N -0.326 120.177 120.500 0.006 0.000 2.739 140 R HA 0.395 4.723 4.340 -0.020 0.000 0.271 140 R C -1.516 174.790 176.300 0.010 0.000 1.010 140 R CA -1.132 54.973 56.100 0.008 0.000 0.897 140 R CB 1.436 31.741 30.300 0.009 0.000 1.236 140 R HN 0.248 nan 8.270 nan 0.000 0.466 141 D N 1.607 122.014 120.400 0.012 0.000 2.339 141 D HA 0.382 5.010 4.640 -0.020 0.000 0.241 141 D C -1.288 175.023 176.300 0.018 0.000 1.183 141 D CA 0.034 54.043 54.000 0.014 0.000 0.859 141 D CB 1.013 41.823 40.800 0.015 0.000 1.067 141 D HN 0.220 nan 8.370 nan 0.000 0.484 142 V N 2.791 122.716 119.914 0.018 0.000 3.023 142 V HA 0.812 4.920 4.120 -0.020 0.000 0.294 142 V C -0.628 175.479 176.094 0.021 0.000 1.324 142 V CA -0.103 62.210 62.300 0.022 0.000 0.979 142 V CB 1.848 33.683 31.823 0.020 0.000 1.093 142 V HN 0.645 nan 8.190 nan 0.000 0.434 143 G N 3.899 112.715 108.800 0.026 0.000 2.696 143 G HA2 0.699 4.647 3.960 -0.020 0.000 0.295 143 G HA3 0.699 4.647 3.960 -0.020 0.000 0.295 143 G C -2.275 172.642 174.900 0.028 0.000 1.398 143 G CA -0.666 44.447 45.100 0.023 0.000 0.920 143 G HN 1.098 nan 8.290 nan 0.000 0.492 144 L N 0.116 121.354 121.223 0.025 0.000 2.362 144 L HA 0.922 5.250 4.340 -0.020 0.000 0.271 144 L C -0.497 176.388 176.870 0.025 0.000 1.002 144 L CA -0.807 54.051 54.840 0.030 0.000 0.818 144 L CB 2.121 44.198 42.059 0.030 0.000 1.298 144 L HN 0.706 nan 8.230 nan 0.000 0.420 145 E N 3.387 123.603 120.200 0.026 0.000 2.321 145 E HA 0.505 4.843 4.350 -0.020 0.000 0.281 145 E C -1.933 174.682 176.600 0.025 0.000 0.910 145 E CA -0.745 55.665 56.400 0.017 0.000 0.770 145 E CB 2.113 31.808 29.700 -0.007 0.000 1.225 145 E HN 0.491 nan 8.360 nan 0.000 0.417 146 V N 5.012 124.943 119.914 0.029 0.000 2.509 146 V HA 0.314 4.422 4.120 -0.020 0.000 0.284 146 V C 0.405 176.512 176.094 0.021 0.000 1.047 146 V CA -0.535 61.784 62.300 0.032 0.000 0.952 146 V CB 1.056 32.900 31.823 0.035 0.000 0.988 146 V HN 0.644 nan 8.190 nan 0.000 0.469 147 L N 3.504 124.745 121.223 0.031 0.000 2.375 147 L HA 0.403 4.731 4.340 -0.020 0.000 0.271 147 L C 0.515 177.398 176.870 0.022 0.000 1.107 147 L CA -0.369 54.490 54.840 0.032 0.000 0.806 147 L CB 1.043 43.146 42.059 0.073 0.000 1.146 147 L HN 0.672 nan 8.230 nan 0.000 0.447 148 D N -0.839 119.572 120.400 0.017 0.000 2.355 148 D HA -0.000 4.628 4.640 -0.020 0.000 0.206 148 D C 0.310 176.624 176.300 0.024 0.000 1.010 148 D CA 0.039 54.050 54.000 0.018 0.000 0.875 148 D CB 0.036 40.844 40.800 0.014 0.000 0.966 148 D HN 0.351 nan 8.370 nan 0.000 0.512 149 N N 1.345 120.060 118.700 0.025 0.000 2.237 149 N HA 0.062 4.790 4.740 -0.020 0.000 0.245 149 N C 0.150 175.676 175.510 0.027 0.000 1.239 149 N CA 0.461 53.527 53.050 0.027 0.000 0.842 149 N CB 0.575 39.082 38.487 0.033 0.000 1.089 149 N HN 0.129 nan 8.380 nan 0.000 0.454 150 A N 1.336 124.169 122.820 0.023 0.000 2.272 150 A HA 0.551 4.859 4.320 -0.020 0.000 0.275 150 A C -0.334 177.263 177.584 0.022 0.000 1.096 150 A CA -0.289 51.759 52.037 0.018 0.000 0.822 150 A CB 0.596 19.602 19.000 0.011 0.000 1.088 150 A HN 0.529 nan 8.150 nan 0.000 0.495 151 L N 0.399 121.634 121.223 0.020 0.000 2.441 151 L HA 0.578 4.906 4.340 -0.020 0.000 0.270 151 L C -1.166 175.733 176.870 0.048 0.000 0.973 151 L CA 0.084 54.944 54.840 0.033 0.000 0.842 151 L CB 1.328 43.397 42.059 0.016 0.000 1.239 151 L HN 0.635 nan 8.230 nan 0.000 0.406 152 L N 3.889 125.143 121.223 0.053 0.000 2.330 152 L HA 0.953 5.281 4.340 -0.020 0.000 0.271 152 L C -0.234 176.699 176.870 0.105 0.000 1.013 152 L CA -0.876 54.008 54.840 0.072 0.000 0.816 152 L CB 2.000 44.073 42.059 0.024 0.000 1.287 152 L HN 0.708 nan 8.230 nan 0.000 0.435 153 A N 2.815 125.736 122.820 0.169 0.000 2.332 153 A HA 0.665 4.973 4.320 -0.020 0.000 0.300 153 A C -1.354 176.393 177.584 0.271 0.000 1.153 153 A CA -0.371 51.784 52.037 0.198 0.000 0.764 153 A CB 1.223 20.330 19.000 0.179 0.000 1.174 153 A HN 0.491 nan 8.150 nan 0.000 0.467 154 L N 2.880 124.220 121.223 0.195 0.000 2.276 154 L HA 0.516 4.844 4.340 -0.020 0.000 0.286 154 L C -0.661 176.325 176.870 0.193 0.000 1.024 154 L CA 0.226 55.176 54.840 0.184 0.000 0.826 154 L CB 1.176 43.307 42.059 0.121 0.000 1.211 154 L HN 0.687 nan 8.230 nan 0.000 0.422 155 Q N 4.088 124.035 119.800 0.245 0.000 2.356 155 Q HA 0.877 5.205 4.340 -0.020 0.000 0.270 155 Q C -0.305 175.786 176.000 0.153 0.000 1.058 155 Q CA -0.564 55.361 55.803 0.203 0.000 0.802 155 Q CB 2.438 31.312 28.738 0.226 0.000 1.303 155 Q HN 0.889 nan 8.270 nan 0.000 0.444 156 G N 1.929 110.785 108.800 0.094 0.000 2.326 156 G HA2 0.014 3.962 3.960 -0.020 0.000 0.413 156 G HA3 0.014 3.962 3.960 -0.020 0.000 0.413 156 G C -2.531 172.376 174.900 0.011 0.000 1.444 156 G CA -0.725 44.397 45.100 0.037 0.000 1.002 156 G HN 0.288 nan 8.290 nan 0.000 0.649 157 P HA -0.138 nan 4.420 nan 0.000 0.216 157 P C 1.687 178.973 177.300 -0.025 0.000 1.150 157 P CA 2.782 65.858 63.100 -0.040 0.000 0.843 157 P CB -0.111 31.541 31.700 -0.079 0.000 0.787 158 T N -4.434 110.115 114.554 -0.009 0.000 3.107 158 T HA 0.442 4.780 4.350 -0.020 0.000 0.249 158 T C 1.833 176.553 174.700 0.033 0.000 1.096 158 T CA 0.397 62.508 62.100 0.018 0.000 1.012 158 T CB -0.564 68.340 68.868 0.059 0.000 0.977 158 T HN -0.008 nan 8.240 nan 0.000 0.527 159 A N 1.974 124.817 122.820 0.038 0.000 1.892 159 A HA 0.168 4.476 4.320 -0.020 0.000 0.218 159 A C 2.778 180.390 177.584 0.047 0.000 1.188 159 A CA 1.949 54.021 52.037 0.058 0.000 0.631 159 A CB -1.473 17.573 19.000 0.077 0.000 0.822 159 A HN 0.770 nan 8.150 nan 0.000 0.447 160 A N -0.805 122.024 122.820 0.014 0.000 1.858 160 A HA -0.243 4.065 4.320 -0.020 0.000 0.216 160 A C 2.120 179.700 177.584 -0.008 0.000 1.190 160 A CA 1.793 53.822 52.037 -0.013 0.000 0.617 160 A CB -0.762 18.187 19.000 -0.085 0.000 0.827 160 A HN 0.664 nan 8.150 nan 0.000 0.443 161 Q N -0.418 119.376 119.800 -0.010 0.000 2.029 161 Q HA -0.201 4.127 4.340 -0.020 0.000 0.209 161 Q C 2.178 178.196 176.000 0.031 0.000 0.999 161 Q CA 2.127 57.930 55.803 -0.000 0.000 0.857 161 Q CB -0.675 28.067 28.738 0.007 0.000 0.926 161 Q HN 0.492 nan 8.270 nan 0.000 0.415 162 V N 1.000 120.948 119.914 0.058 0.000 2.231 162 V HA -0.296 3.812 4.120 -0.020 0.000 0.250 162 V C 2.223 178.415 176.094 0.164 0.000 1.058 162 V CA 1.995 64.358 62.300 0.105 0.000 1.022 162 V CB -0.694 31.188 31.823 0.098 0.000 0.640 162 V HN 0.326 nan 8.190 nan 0.000 0.445 163 L N -0.145 121.163 121.223 0.141 0.000 2.131 163 L HA -0.184 4.144 4.340 -0.020 0.000 0.210 163 L C 2.468 179.338 176.870 0.001 0.000 1.092 163 L CA 2.039 56.975 54.840 0.160 0.000 0.759 163 L CB -0.733 41.397 42.059 0.118 0.000 0.903 163 L HN 0.410 nan 8.230 nan 0.000 0.435 164 Q N -0.065 119.726 119.800 -0.015 0.000 2.152 164 Q HA -0.206 4.122 4.340 -0.020 0.000 0.206 164 Q C 2.168 178.096 176.000 -0.120 0.000 0.985 164 Q CA 2.083 57.847 55.803 -0.065 0.000 0.863 164 Q CB -0.501 28.211 28.738 -0.044 0.000 0.904 164 Q HN 0.584 nan 8.270 nan 0.000 0.422 165 A N -0.771 121.993 122.820 -0.093 0.000 1.978 165 A HA -0.053 4.255 4.320 -0.020 0.000 0.220 165 A C 2.009 179.364 177.584 -0.382 0.000 1.170 165 A CA 1.594 53.555 52.037 -0.126 0.000 0.636 165 A CB -0.868 18.146 19.000 0.023 0.000 0.810 165 A HN 0.506 nan 8.150 nan 0.000 0.448 166 G N -1.053 107.255 108.800 -0.820 0.000 3.233 166 G HA2 0.409 4.357 3.960 -0.020 0.000 0.234 166 G HA3 0.409 4.357 3.960 -0.020 0.000 0.234 166 G C 0.211 174.695 174.900 -0.694 0.000 1.137 166 G CA 0.718 44.954 45.100 -1.441 0.000 0.763 166 G HN 0.974 nan 8.290 nan 0.000 0.549 167 V N -3.349 116.338 119.914 -0.378 0.000 2.823 167 V HA 0.836 4.944 4.120 -0.020 0.000 0.312 167 V C 0.564 176.576 176.094 -0.138 0.000 1.072 167 V CA -0.439 61.740 62.300 -0.202 0.000 0.937 167 V CB 1.529 33.274 31.823 -0.129 0.000 1.013 167 V HN 0.080 nan 8.190 nan 0.000 0.430 168 A N 1.699 124.461 122.820 -0.096 0.000 2.275 168 A HA 0.340 4.648 4.320 -0.020 0.000 0.212 168 A C 0.436 177.991 177.584 -0.048 0.000 1.201 168 A CA 0.189 52.185 52.037 -0.068 0.000 0.843 168 A CB -0.668 18.300 19.000 -0.053 0.000 0.873 168 A HN 0.946 nan 8.150 nan 0.000 0.492 169 D N 0.005 120.378 120.400 -0.046 0.000 2.340 169 D HA 0.358 4.986 4.640 -0.020 0.000 0.251 169 D C -0.616 175.669 176.300 -0.025 0.000 1.080 169 D CA -0.365 53.618 54.000 -0.028 0.000 0.971 169 D CB 0.566 41.354 40.800 -0.021 0.000 1.137 169 D HN -0.007 nan 8.370 nan 0.000 0.475 170 D N 0.749 121.142 120.400 -0.011 0.000 2.453 170 D HA 0.087 4.715 4.640 -0.020 0.000 0.223 170 D C 0.998 177.301 176.300 0.005 0.000 1.183 170 D CA -0.144 53.852 54.000 -0.006 0.000 0.933 170 D CB 0.265 41.069 40.800 0.006 0.000 1.038 170 D HN 0.323 nan 8.370 nan 0.000 0.513 171 L N 2.931 124.145 121.223 -0.015 0.000 2.263 171 L HA -0.150 4.178 4.340 -0.020 0.000 0.216 171 L C 2.207 179.077 176.870 0.000 0.000 1.111 171 L CA 0.644 55.476 54.840 -0.012 0.000 0.773 171 L CB -0.204 41.826 42.059 -0.048 0.000 0.906 171 L HN 0.247 nan 8.230 nan 0.000 0.439 172 R N 0.446 120.941 120.500 -0.007 0.000 2.328 172 R HA -0.054 4.274 4.340 -0.020 0.000 0.207 172 R C 1.182 177.626 176.300 0.240 0.000 1.056 172 R CA 0.685 56.825 56.100 0.067 0.000 1.016 172 R CB -0.132 30.197 30.300 0.048 0.000 0.872 172 R HN 0.328 nan 8.270 nan 0.000 0.471 173 K N 0.206 120.695 120.400 0.148 0.000 2.373 173 K HA 0.147 4.455 4.320 -0.020 0.000 0.202 173 K C 0.182 176.856 176.600 0.123 0.000 1.025 173 K CA -0.223 56.138 56.287 0.123 0.000 1.115 173 K CB 0.368 32.907 32.500 0.064 0.000 0.858 173 K HN -0.024 nan 8.250 nan 0.000 0.525 174 L N 2.836 124.165 121.223 0.177 0.000 2.435 174 L HA 0.360 4.688 4.340 -0.020 0.000 0.253 174 L C -2.836 174.181 176.870 0.245 0.000 1.087 174 L CA -2.025 52.904 54.840 0.149 0.000 0.950 174 L CB 0.992 43.114 42.059 0.105 0.000 1.304 174 L HN -0.169 nan 8.230 nan 0.000 0.453 175 P HA 0.029 nan 4.420 nan 0.000 0.272 175 P C -0.587 176.811 177.300 0.163 0.000 1.230 175 P CA -0.273 62.888 63.100 0.101 0.000 0.788 175 P CB 0.305 31.986 31.700 -0.033 0.000 0.949 176 F N 3.712 123.665 119.950 0.005 0.000 2.604 176 F HA -0.069 4.450 4.527 -0.015 0.000 0.390 176 F C 1.002 176.772 175.800 -0.051 0.000 1.053 176 F CA 0.759 58.748 58.000 -0.019 0.000 1.256 176 F CB -0.339 38.621 39.000 -0.067 0.000 0.996 176 F HN 0.267 nan 8.300 nan 0.000 0.564 177 M N 3.065 122.323 119.600 -0.569 0.000 2.879 177 M HA -0.195 4.273 4.480 -0.020 0.000 0.210 177 M C -0.020 176.154 176.300 -0.210 0.000 0.550 177 M CA 1.207 56.198 55.300 -0.516 0.000 0.732 177 M CB -3.122 29.093 32.600 -0.642 0.000 2.662 177 M HN 0.732 nan 8.290 nan 0.000 0.516 178 T N -1.991 112.501 114.554 -0.104 0.000 2.906 178 T HA 0.900 5.238 4.350 -0.020 0.000 0.295 178 T C 0.218 174.907 174.700 -0.018 0.000 1.075 178 T CA 0.044 62.116 62.100 -0.047 0.000 1.005 178 T CB 3.158 72.015 68.868 -0.018 0.000 1.136 178 T HN 0.467 nan 8.240 nan 0.000 0.498 179 S N 0.056 115.746 115.700 -0.016 0.000 2.697 179 S HA 0.975 5.433 4.470 -0.020 0.000 0.289 179 S C -1.029 173.555 174.600 -0.026 0.000 1.149 179 S CA -0.716 57.476 58.200 -0.012 0.000 0.850 179 S CB 1.477 64.669 63.200 -0.012 0.000 1.151 179 S HN 1.936 nan 8.310 nan 0.000 0.491 180 A N 0.285 123.085 122.820 -0.033 0.000 2.594 180 A HA 0.648 4.956 4.320 -0.020 0.000 0.296 180 A C -1.271 176.286 177.584 -0.045 0.000 1.061 180 A CA -0.693 51.322 52.037 -0.036 0.000 0.689 180 A CB 1.091 20.080 19.000 -0.018 0.000 1.280 180 A HN 1.166 nan 8.150 nan 0.000 0.406 181 V N 3.056 122.943 119.914 -0.045 0.000 2.488 181 V HA 0.613 4.721 4.120 -0.020 0.000 0.277 181 V C 0.347 176.425 176.094 -0.027 0.000 1.046 181 V CA 0.508 62.783 62.300 -0.042 0.000 0.986 181 V CB 0.238 32.040 31.823 -0.034 0.000 0.989 181 V HN 1.010 nan 8.190 nan 0.000 0.475 182 M N 2.367 121.953 119.600 -0.023 0.000 2.644 182 M HA 0.625 5.093 4.480 -0.020 0.000 0.273 182 M C -0.884 175.409 176.300 -0.011 0.000 1.253 182 M CA -0.780 54.509 55.300 -0.018 0.000 0.852 182 M CB 2.427 35.014 32.600 -0.022 0.000 1.708 182 M HN 0.470 nan 8.290 nan 0.000 0.471 183 E N 1.857 122.049 120.200 -0.013 0.000 2.152 183 E HA 0.481 4.819 4.350 -0.020 0.000 0.285 183 E C -1.587 175.007 176.600 -0.009 0.000 1.043 183 E CA -0.545 55.855 56.400 -0.001 0.000 0.839 183 E CB 1.140 30.838 29.700 -0.004 0.000 1.069 183 E HN 0.564 nan 8.360 nan 0.000 0.399 184 V N 6.116 126.052 119.914 0.036 0.000 2.370 184 V HA 0.202 4.310 4.120 -0.020 0.000 0.283 184 V C -0.043 176.165 176.094 0.190 0.000 1.023 184 V CA -0.613 61.723 62.300 0.060 0.000 0.857 184 V CB 0.311 32.219 31.823 0.143 0.000 0.985 184 V HN 0.843 nan 8.190 nan 0.000 0.443 185 F N 4.278 124.235 119.950 0.011 0.000 2.970 185 F HA -0.209 4.305 4.527 -0.021 0.000 0.251 185 F C 1.644 177.524 175.800 0.134 0.000 0.993 185 F CA 1.326 59.341 58.000 0.024 0.000 0.869 185 F CB -1.410 37.544 39.000 -0.077 0.000 0.762 185 F HN 0.986 nan 8.300 nan 0.000 0.817 186 G N -2.105 106.812 108.800 0.195 0.000 2.299 186 G HA2 -0.307 3.642 3.960 -0.020 0.000 0.237 186 G HA3 -0.307 3.642 3.960 -0.020 0.000 0.237 186 G C 0.087 175.064 174.900 0.129 0.000 1.027 186 G CA -0.201 44.999 45.100 0.167 0.000 0.619 186 G HN 0.689 nan 8.290 nan 0.000 0.513 187 V N 2.793 122.817 119.914 0.183 0.000 2.415 187 V HA 0.513 4.621 4.120 -0.020 0.000 0.267 187 V C 0.846 176.982 176.094 0.069 0.000 1.042 187 V CA 0.417 62.791 62.300 0.123 0.000 1.000 187 V CB 1.076 32.991 31.823 0.154 0.000 1.015 187 V HN 0.405 nan 8.190 nan 0.000 0.478 188 S N 3.270 118.994 115.700 0.039 0.000 2.632 188 S HA 0.605 5.063 4.470 -0.020 0.000 0.271 188 S C 1.160 175.767 174.600 0.012 0.000 1.260 188 S CA 0.358 58.570 58.200 0.020 0.000 1.010 188 S CB 1.341 64.546 63.200 0.010 0.000 0.965 188 S HN 1.488 nan 8.310 nan 0.000 0.534 189 G N 0.392 109.193 108.800 0.002 0.000 2.137 189 G HA2 -0.226 3.722 3.960 -0.020 0.000 0.237 189 G HA3 -0.226 3.722 3.960 -0.020 0.000 0.237 189 G C 0.186 175.078 174.900 -0.014 0.000 1.002 189 G CA -0.127 44.969 45.100 -0.007 0.000 0.702 189 G HN 0.739 nan 8.290 nan 0.000 0.515 190 C N -0.471 118.824 119.300 -0.008 0.000 2.459 190 C HA 0.766 5.214 4.460 -0.020 0.000 0.374 190 C C 0.948 175.912 174.990 -0.043 0.000 1.241 190 C CA -0.520 58.490 59.018 -0.014 0.000 2.352 190 C CB 1.210 28.958 27.740 0.014 0.000 2.490 190 C HN 0.655 nan 8.230 nan 0.000 0.583 191 R N 1.182 121.641 120.500 -0.070 0.000 2.310 191 R HA 0.609 4.937 4.340 -0.020 0.000 0.324 191 R C -1.462 174.802 176.300 -0.059 0.000 0.955 191 R CA -0.057 55.969 56.100 -0.122 0.000 0.830 191 R CB 0.615 30.741 30.300 -0.291 0.000 1.154 191 R HN 0.585 nan 8.270 nan 0.000 0.458 192 V N 4.478 124.372 119.914 -0.034 0.000 2.357 192 V HA 0.460 4.568 4.120 -0.020 0.000 0.284 192 V C -0.415 175.688 176.094 0.015 0.000 1.018 192 V CA -0.565 61.740 62.300 0.008 0.000 0.841 192 V CB 1.773 33.606 31.823 0.017 0.000 0.991 192 V HN 0.836 nan 8.190 nan 0.000 0.437 193 T N 4.488 119.068 114.554 0.043 0.000 2.792 193 T HA 0.379 4.717 4.350 -0.020 0.000 0.280 193 T C 0.057 174.793 174.700 0.060 0.000 0.990 193 T CA -0.634 61.495 62.100 0.047 0.000 0.960 193 T CB 1.401 70.316 68.868 0.079 0.000 0.939 193 T HN 0.495 nan 8.240 nan 0.000 0.439 194 R N 2.774 123.309 120.500 0.058 0.000 3.247 194 R HA 0.391 4.719 4.340 -0.020 0.000 0.212 194 R C -0.298 176.066 176.300 0.107 0.000 1.604 194 R CA -0.270 55.906 56.100 0.126 0.000 1.279 194 R CB -1.547 28.863 30.300 0.183 0.000 1.277 194 R HN 0.849 nan 8.270 nan 0.000 0.669 195 C N -1.091 118.278 119.300 0.115 0.000 3.291 195 C HA 1.023 5.471 4.460 -0.020 0.000 0.316 195 C C 0.019 175.113 174.990 0.172 0.000 1.391 195 C CA -0.352 58.726 59.018 0.099 0.000 1.394 195 C CB 1.552 29.256 27.740 -0.061 0.000 1.744 195 C HN 0.677 nan 8.230 nan 0.000 0.461 196 G N -1.058 107.862 108.800 0.200 0.000 2.548 196 G HA2 0.575 4.523 3.960 -0.020 0.000 0.301 196 G HA3 0.575 4.523 3.960 -0.020 0.000 0.301 196 G C -1.946 173.099 174.900 0.242 0.000 1.349 196 G CA -0.150 45.062 45.100 0.187 0.000 0.792 196 G HN 1.449 nan 8.290 nan 0.000 0.481 197 Y N 0.380 120.681 120.300 0.001 0.000 2.750 197 Y HA 0.350 4.892 4.550 -0.014 0.000 0.247 197 Y C 1.545 177.420 175.900 -0.042 0.000 1.098 197 Y CA 0.491 58.584 58.100 -0.013 0.000 1.120 197 Y CB 0.530 38.941 38.460 -0.081 0.000 1.210 197 Y HN 0.701 nan 8.280 nan 0.000 0.601 198 T N -5.025 109.537 114.554 0.014 0.000 2.954 198 T HA 0.421 4.759 4.350 -0.020 0.000 0.252 198 T C 1.642 176.325 174.700 -0.028 0.000 0.983 198 T CA 0.582 62.643 62.100 -0.064 0.000 0.941 198 T CB 0.510 69.355 68.868 -0.039 0.000 1.141 198 T HN 0.543 nan 8.240 nan 0.000 0.500 199 G N 1.246 110.094 108.800 0.080 0.000 2.258 199 G HA2 -0.198 3.750 3.960 -0.020 0.000 0.233 199 G HA3 -0.198 3.750 3.960 -0.020 0.000 0.233 199 G C 0.057 174.860 174.900 -0.161 0.000 1.006 199 G CA 0.121 45.201 45.100 -0.034 0.000 0.620 199 G HN 0.583 nan 8.290 nan 0.000 0.511 200 E N 0.884 121.072 120.200 -0.019 0.000 2.359 200 E HA 0.466 4.804 4.350 -0.020 0.000 0.255 200 E C -0.019 176.636 176.600 0.091 0.000 1.191 200 E CA -0.418 55.966 56.400 -0.027 0.000 0.952 200 E CB 0.566 30.265 29.700 -0.002 0.000 1.152 200 E HN 0.328 nan 8.360 nan 0.000 0.496 201 D N -1.330 119.113 120.400 0.072 0.000 2.344 201 D HA 0.491 5.119 4.640 -0.020 0.000 0.244 201 D C -0.137 176.248 176.300 0.142 0.000 1.134 201 D CA 0.292 54.375 54.000 0.138 0.000 0.930 201 D CB 0.803 41.661 40.800 0.097 0.000 1.175 201 D HN 0.471 nan 8.370 nan 0.000 0.437 202 G N -0.746 108.157 108.800 0.172 0.000 2.315 202 G HA2 0.485 4.433 3.960 -0.020 0.000 0.294 202 G HA3 0.485 4.433 3.960 -0.020 0.000 0.294 202 G C -1.296 173.701 174.900 0.161 0.000 1.300 202 G CA -0.248 44.944 45.100 0.153 0.000 0.843 202 G HN 1.064 nan 8.290 nan 0.000 0.527 203 V N -3.732 116.265 119.914 0.138 0.000 3.202 203 V HA 0.953 5.061 4.120 -0.020 0.000 0.306 203 V C -1.061 175.101 176.094 0.112 0.000 1.283 203 V CA -1.102 61.271 62.300 0.121 0.000 1.065 203 V CB 1.999 33.882 31.823 0.100 0.000 1.079 203 V HN 0.906 nan 8.190 nan 0.000 0.448 204 E N 0.978 121.235 120.200 0.095 0.000 2.256 204 E HA 0.627 4.965 4.350 -0.020 0.000 0.268 204 E C -1.593 175.055 176.600 0.080 0.000 0.877 204 E CA -0.580 55.874 56.400 0.090 0.000 0.757 204 E CB 2.739 32.489 29.700 0.084 0.000 1.183 204 E HN 0.701 nan 8.360 nan 0.000 0.418 205 I N 1.943 122.555 120.570 0.071 0.000 2.359 205 I HA 0.156 4.314 4.170 -0.020 0.000 0.284 205 I C 0.212 176.356 176.117 0.045 0.000 1.018 205 I CA -0.506 60.825 61.300 0.052 0.000 1.173 205 I CB 1.609 39.641 38.000 0.053 0.000 1.326 205 I HN 0.254 nan 8.210 nan 0.000 0.462 206 S N 6.490 122.210 115.700 0.033 0.000 2.681 206 S HA 0.316 4.774 4.470 -0.020 0.000 0.313 206 S C -0.452 174.150 174.600 0.003 0.000 1.137 206 S CA -0.429 57.791 58.200 0.034 0.000 1.045 206 S CB 0.249 63.461 63.200 0.020 0.000 1.208 206 S HN 0.449 nan 8.310 nan 0.000 0.523 207 V N 6.768 126.691 119.914 0.015 0.000 2.630 207 V HA 0.665 4.773 4.120 -0.020 0.000 0.305 207 V C -2.554 173.548 176.094 0.012 0.000 1.046 207 V CA -2.505 59.802 62.300 0.012 0.000 0.934 207 V CB 1.748 33.581 31.823 0.016 0.000 1.003 207 V HN 0.597 nan 8.190 nan 0.000 0.451 208 P HA 0.113 nan 4.420 nan 0.000 0.268 208 P C 0.970 178.279 177.300 0.015 0.000 1.205 208 P CA 0.096 63.203 63.100 0.012 0.000 0.771 208 P CB 0.863 32.569 31.700 0.009 0.000 0.858 209 V N 3.565 123.489 119.914 0.017 0.000 2.277 209 V HA -0.369 3.739 4.120 -0.020 0.000 0.253 209 V C 2.357 178.462 176.094 0.020 0.000 1.067 209 V CA 2.810 65.122 62.300 0.021 0.000 1.047 209 V CB -1.742 30.097 31.823 0.027 0.000 0.649 209 V HN 0.702 nan 8.190 nan 0.000 0.447 210 A N 0.224 123.054 122.820 0.018 0.000 1.948 210 A HA -0.160 4.148 4.320 -0.020 0.000 0.220 210 A C 2.281 179.878 177.584 0.022 0.000 1.177 210 A CA 2.223 54.270 52.037 0.016 0.000 0.636 210 A CB -1.005 18.001 19.000 0.009 0.000 0.815 210 A HN 0.626 nan 8.150 nan 0.000 0.449 211 G N -1.801 107.017 108.800 0.030 0.000 2.838 211 G HA2 0.302 4.250 3.960 -0.020 0.000 0.210 211 G HA3 0.302 4.250 3.960 -0.020 0.000 0.210 211 G C 1.487 176.419 174.900 0.052 0.000 1.153 211 G CA 1.004 46.141 45.100 0.061 0.000 0.778 211 G HN 0.723 nan 8.290 nan 0.000 0.539 212 A N 0.886 123.710 122.820 0.006 0.000 1.870 212 A HA -0.151 4.157 4.320 -0.020 0.000 0.219 212 A C 2.555 180.061 177.584 -0.130 0.000 1.224 212 A CA 2.342 54.348 52.037 -0.051 0.000 0.650 212 A CB -0.987 17.988 19.000 -0.043 0.000 0.836 212 A HN 0.321 nan 8.150 nan 0.000 0.454 213 V N -0.482 119.367 119.914 -0.107 0.000 2.392 213 V HA -0.298 3.810 4.120 -0.020 0.000 0.249 213 V C 2.482 178.496 176.094 -0.134 0.000 1.059 213 V CA 2.681 64.874 62.300 -0.177 0.000 1.051 213 V CB -1.161 30.645 31.823 -0.027 0.000 0.658 213 V HN 0.862 nan 8.190 nan 0.000 0.455 214 H N -0.060 118.947 119.070 -0.106 0.000 2.353 214 H HA -0.177 4.367 4.556 -0.020 0.000 0.300 214 H C 1.930 177.178 175.328 -0.134 0.000 1.090 214 H CA 2.210 58.212 56.048 -0.077 0.000 1.327 214 H CB -0.219 29.526 29.762 -0.027 0.000 1.383 214 H HN 0.288 nan 8.280 nan 0.000 0.508 215 L N 0.314 121.399 121.223 -0.230 0.000 2.017 215 L HA -0.036 4.292 4.340 -0.020 0.000 0.208 215 L C 2.520 179.136 176.870 -0.422 0.000 1.073 215 L CA 2.025 56.682 54.840 -0.304 0.000 0.745 215 L CB -1.280 40.710 42.059 -0.115 0.000 0.894 215 L HN 0.397 nan 8.230 nan 0.000 0.432 216 A N -1.686 120.874 122.820 -0.432 0.000 1.902 216 A HA -0.205 4.103 4.320 -0.020 0.000 0.217 216 A C 2.257 179.578 177.584 -0.439 0.000 1.181 216 A CA 2.320 54.026 52.037 -0.553 0.000 0.623 216 A CB -1.214 17.159 19.000 -1.046 0.000 0.818 216 A HN 0.519 nan 8.150 nan 0.000 0.443 217 T N 0.357 114.699 114.554 -0.354 0.000 2.708 217 T HA -0.018 4.320 4.350 -0.020 0.000 0.266 217 T C 2.259 176.815 174.700 -0.239 0.000 1.037 217 T CA 1.648 63.690 62.100 -0.096 0.000 1.146 217 T CB -0.536 68.329 68.868 -0.005 0.000 0.865 217 T HN 0.608 nan 8.240 nan 0.000 0.435 218 A N 1.412 123.945 122.820 -0.479 0.000 1.865 218 A HA -0.079 4.229 4.320 -0.020 0.000 0.217 218 A C 2.316 179.442 177.584 -0.762 0.000 1.191 218 A CA 1.505 53.135 52.037 -0.678 0.000 0.623 218 A CB -0.946 17.410 19.000 -1.074 0.000 0.826 218 A HN 0.518 nan 8.150 nan 0.000 0.444 219 I N -1.000 119.078 120.570 -0.820 0.000 2.208 219 I HA -0.240 3.918 4.170 -0.020 0.000 0.245 219 I C 2.345 178.313 176.117 -0.249 0.000 1.097 219 I CA 1.226 62.211 61.300 -0.526 0.000 1.363 219 I CB -0.260 37.538 38.000 -0.338 0.000 1.051 219 I HN 0.338 nan 8.210 nan 0.000 0.413 220 L N 0.895 122.004 121.223 -0.190 0.000 2.362 220 L HA -0.127 4.201 4.340 -0.020 0.000 0.219 220 L C 2.229 179.061 176.870 -0.064 0.000 1.134 220 L CA 1.616 56.407 54.840 -0.083 0.000 0.807 220 L CB -0.617 41.449 42.059 0.012 0.000 0.927 220 L HN 0.070 nan 8.230 nan 0.000 0.447 221 K N -0.436 119.911 120.400 -0.089 0.000 2.211 221 K HA -0.143 4.165 4.320 -0.020 0.000 0.204 221 K C 0.752 177.334 176.600 -0.030 0.000 1.047 221 K CA 0.305 56.563 56.287 -0.049 0.000 0.935 221 K CB -0.356 32.112 32.500 -0.053 0.000 0.728 221 K HN 0.321 nan 8.250 nan 0.000 0.452 222 N N 1.406 120.086 118.700 -0.033 0.000 2.497 222 N HA -0.001 4.727 4.740 -0.020 0.000 0.271 222 N C -1.805 173.695 175.510 -0.016 0.000 1.142 222 N CA -1.444 51.602 53.050 -0.005 0.000 0.965 222 N CB 1.239 39.737 38.487 0.018 0.000 1.077 222 N HN -0.087 nan 8.380 nan 0.000 0.462 223 P HA -0.047 nan 4.420 nan 0.000 0.234 223 P C 0.339 177.610 177.300 -0.048 0.000 1.167 223 P CA 0.833 63.910 63.100 -0.038 0.000 0.763 223 P CB 0.587 32.266 31.700 -0.036 0.000 0.835 224 E N -0.105 120.085 120.200 -0.017 0.000 2.299 224 E HA 0.042 4.380 4.350 -0.020 0.000 0.193 224 E C 0.717 177.374 176.600 0.094 0.000 0.998 224 E CA 0.336 56.734 56.400 -0.003 0.000 0.851 224 E CB 0.003 29.733 29.700 0.050 0.000 0.795 224 E HN 0.181 nan 8.360 nan 0.000 0.492 225 V N 1.778 121.726 119.914 0.057 0.000 2.546 225 V HA 0.240 4.348 4.120 -0.020 0.000 0.284 225 V C 0.259 176.343 176.094 -0.016 0.000 1.050 225 V CA -0.158 62.178 62.300 0.060 0.000 0.981 225 V CB 1.327 33.147 31.823 -0.005 0.000 0.990 225 V HN -0.074 nan 8.190 nan 0.000 0.474 226 K N 3.786 124.163 120.400 -0.039 0.000 2.501 226 K HA 0.573 4.881 4.320 -0.020 0.000 0.252 226 K C -1.145 175.285 176.600 -0.284 0.000 0.934 226 K CA -0.783 55.350 56.287 -0.256 0.000 0.797 226 K CB 2.256 34.406 32.500 -0.583 0.000 1.270 226 K HN 0.512 nan 8.250 nan 0.000 0.431 227 L N 1.990 122.943 121.223 -0.450 0.000 2.452 227 L HA 0.426 4.754 4.340 -0.020 0.000 0.267 227 L C 0.166 176.700 176.870 -0.560 0.000 1.188 227 L CA -0.181 54.277 54.840 -0.636 0.000 0.821 227 L CB 0.874 42.197 42.059 -1.227 0.000 1.102 227 L HN 0.691 nan 8.230 nan 0.000 0.470 228 A N 1.275 123.824 122.820 -0.451 0.000 2.449 228 A HA 0.775 5.083 4.320 -0.020 0.000 0.302 228 A C -0.211 177.388 177.584 0.025 0.000 1.048 228 A CA -0.126 51.742 52.037 -0.282 0.000 0.708 228 A CB 1.628 20.155 19.000 -0.788 0.000 1.274 228 A HN 0.756 nan 8.150 nan 0.000 0.410 229 G N -0.433 108.482 108.800 0.192 0.000 2.642 229 G HA2 0.489 4.437 3.960 -0.020 0.000 0.291 229 G HA3 0.489 4.437 3.960 -0.020 0.000 0.291 229 G C 0.796 175.782 174.900 0.142 0.000 1.345 229 G CA -0.721 44.438 45.100 0.098 0.000 1.043 229 G HN 0.692 nan 8.290 nan 0.000 0.528 230 L N 0.212 121.432 121.223 -0.006 0.000 1.997 230 L HA -0.234 4.094 4.340 -0.020 0.000 0.216 230 L C 3.391 180.273 176.870 0.020 0.000 1.074 230 L CA 1.869 56.672 54.840 -0.062 0.000 0.763 230 L CB -0.700 41.214 42.059 -0.243 0.000 0.890 230 L HN 0.597 nan 8.230 nan 0.000 0.434 231 A N 0.092 122.917 122.820 0.008 0.000 1.884 231 A HA -0.279 4.029 4.320 -0.020 0.000 0.219 231 A C 2.507 180.106 177.584 0.025 0.000 1.197 231 A CA 2.397 54.405 52.037 -0.048 0.000 0.637 231 A CB -0.920 18.008 19.000 -0.121 0.000 0.827 231 A HN 0.461 nan 8.150 nan 0.000 0.450 232 A N -0.878 122.046 122.820 0.173 0.000 1.968 232 A HA -0.093 4.215 4.320 -0.020 0.000 0.217 232 A C 2.217 179.957 177.584 0.259 0.000 1.169 232 A CA 1.550 53.751 52.037 0.273 0.000 0.638 232 A CB -0.476 18.715 19.000 0.318 0.000 0.812 232 A HN 0.583 nan 8.150 nan 0.000 0.446 233 R N -0.247 120.436 120.500 0.306 0.000 2.105 233 R HA -0.215 4.113 4.340 -0.020 0.000 0.239 233 R C 1.742 178.085 176.300 0.072 0.000 1.135 233 R CA 2.066 58.256 56.100 0.149 0.000 0.967 233 R CB -0.346 30.028 30.300 0.123 0.000 0.861 233 R HN 0.524 nan 8.270 nan 0.000 0.442 234 D N -0.527 119.928 120.400 0.090 0.000 2.149 234 D HA -0.097 4.531 4.640 -0.020 0.000 0.201 234 D C 1.906 178.233 176.300 0.045 0.000 0.972 234 D CA 1.563 55.606 54.000 0.073 0.000 0.835 234 D CB 0.109 40.953 40.800 0.074 0.000 0.966 234 D HN 0.320 nan 8.370 nan 0.000 0.476 235 S N -0.504 115.250 115.700 0.090 0.000 2.406 235 S HA -0.075 4.383 4.470 -0.020 0.000 0.228 235 S C 2.189 176.911 174.600 0.203 0.000 1.020 235 S CA 0.423 58.716 58.200 0.155 0.000 0.965 235 S CB -0.572 62.784 63.200 0.260 0.000 0.798 235 S HN 0.292 nan 8.310 nan 0.000 0.488 236 L N 1.673 122.925 121.223 0.048 0.000 2.005 236 L HA -0.067 4.261 4.340 -0.020 0.000 0.207 236 L C 3.004 179.810 176.870 -0.105 0.000 1.072 236 L CA 1.679 56.442 54.840 -0.128 0.000 0.744 236 L CB -0.515 41.410 42.059 -0.225 0.000 0.895 236 L HN 0.400 nan 8.230 nan 0.000 0.433 237 R N 0.372 120.751 120.500 -0.201 0.000 2.120 237 R HA -0.194 4.134 4.340 -0.020 0.000 0.234 237 R C 1.993 178.187 176.300 -0.178 0.000 1.123 237 R CA 1.488 57.357 56.100 -0.385 0.000 0.975 237 R CB -1.180 28.572 30.300 -0.913 0.000 0.866 237 R HN 0.174 nan 8.270 nan 0.000 0.446 238 L N 1.224 122.410 121.223 -0.063 0.000 2.027 238 L HA -0.036 4.292 4.340 -0.020 0.000 0.206 238 L C 1.909 178.861 176.870 0.137 0.000 1.074 238 L CA 1.864 56.721 54.840 0.029 0.000 0.745 238 L CB -0.518 41.538 42.059 -0.004 0.000 0.898 238 L HN 0.333 nan 8.230 nan 0.000 0.433 239 E N -0.497 119.758 120.200 0.092 0.000 2.118 239 E HA -0.215 4.123 4.350 -0.020 0.000 0.195 239 E C 1.970 178.724 176.600 0.257 0.000 0.992 239 E CA 1.100 57.615 56.400 0.192 0.000 0.804 239 E CB -0.297 29.484 29.700 0.135 0.000 0.741 239 E HN 0.619 nan 8.360 nan 0.000 0.458 240 A N 0.372 123.250 122.820 0.096 0.000 2.206 240 A HA 0.158 4.466 4.320 -0.020 0.000 0.211 240 A C 1.785 179.397 177.584 0.046 0.000 1.158 240 A CA 0.896 52.951 52.037 0.031 0.000 0.761 240 A CB -0.397 18.588 19.000 -0.025 0.000 0.801 240 A HN 0.346 nan 8.150 nan 0.000 0.473 241 G N -1.124 107.742 108.800 0.110 0.000 2.147 241 G HA2 -0.218 3.730 3.960 -0.020 0.000 0.244 241 G HA3 -0.218 3.730 3.960 -0.020 0.000 0.244 241 G C 0.015 174.954 174.900 0.065 0.000 1.005 241 G CA 0.358 45.504 45.100 0.076 0.000 0.713 241 G HN 0.486 nan 8.290 nan 0.000 0.515 242 L N -0.136 121.102 121.223 0.025 0.000 2.350 242 L HA 0.436 4.764 4.340 -0.020 0.000 0.275 242 L C 1.271 178.185 176.870 0.074 0.000 1.099 242 L CA -1.100 53.763 54.840 0.038 0.000 0.808 242 L CB 1.008 42.991 42.059 -0.125 0.000 1.149 242 L HN 0.182 nan 8.230 nan 0.000 0.442 243 C N 2.970 122.371 119.300 0.168 0.000 2.605 243 C HA 0.311 4.759 4.460 -0.020 0.000 0.404 243 C C 0.400 175.556 174.990 0.277 0.000 1.284 243 C CA -0.446 58.685 59.018 0.188 0.000 2.199 243 C CB 0.613 28.464 27.740 0.185 0.000 2.647 243 C HN 0.514 nan 8.230 nan 0.000 0.604 244 L N 4.306 125.670 121.223 0.234 0.000 2.337 244 L HA 0.379 4.707 4.340 -0.020 0.000 0.269 244 L C -0.487 176.506 176.870 0.205 0.000 1.018 244 L CA -0.322 54.684 54.840 0.277 0.000 0.876 244 L CB -0.317 41.879 42.059 0.229 0.000 1.236 244 L HN 0.691 nan 8.230 nan 0.000 0.436 245 Y N 5.297 125.679 120.300 0.137 0.000 2.904 245 Y HA 0.320 4.858 4.550 -0.021 0.000 0.336 245 Y C 1.512 177.468 175.900 0.094 0.000 1.263 245 Y CA 1.708 59.867 58.100 0.098 0.000 1.547 245 Y CB 0.726 39.226 38.460 0.067 0.000 1.272 245 Y HN 0.919 nan 8.280 nan 0.000 0.596 246 G N 3.231 111.583 108.800 -0.747 0.000 2.234 246 G HA2 -0.343 3.605 3.960 -0.020 0.000 0.235 246 G HA3 -0.343 3.605 3.960 -0.020 0.000 0.235 246 G C 0.630 175.429 174.900 -0.169 0.000 0.997 246 G CA 0.642 45.513 45.100 -0.383 0.000 0.623 246 G HN 0.647 nan 8.290 nan 0.000 0.514 247 N N -0.033 118.604 118.700 -0.105 0.000 3.170 247 N HA 0.187 4.915 4.740 -0.020 0.000 0.235 247 N C 1.211 176.730 175.510 0.015 0.000 1.037 247 N CA 0.727 53.759 53.050 -0.030 0.000 1.160 247 N CB 0.091 38.588 38.487 0.017 0.000 1.606 247 N HN 0.092 nan 8.380 nan 0.000 0.580 248 D N 0.678 121.114 120.400 0.061 0.000 2.277 248 D HA 0.088 4.716 4.640 -0.020 0.000 0.208 248 D C 0.478 176.909 176.300 0.218 0.000 0.962 248 D CA 0.716 54.804 54.000 0.147 0.000 0.865 248 D CB 0.658 41.526 40.800 0.113 0.000 0.939 248 D HN 0.443 nan 8.370 nan 0.000 0.510 249 I N -1.451 119.158 120.570 0.066 0.000 2.994 249 I HA 0.548 4.706 4.170 -0.020 0.000 0.306 249 I C -1.512 174.456 176.117 -0.248 0.000 1.195 249 I CA -1.110 60.213 61.300 0.037 0.000 1.001 249 I CB 2.821 40.904 38.000 0.139 0.000 1.244 249 I HN -0.274 nan 8.210 nan 0.000 0.437 250 D N 0.774 121.081 120.400 -0.154 0.000 2.970 250 D HA 0.154 4.782 4.640 -0.020 0.000 0.344 250 D C -0.304 176.004 176.300 0.012 0.000 1.365 250 D CA -0.681 53.178 54.000 -0.234 0.000 0.910 250 D CB 0.680 41.361 40.800 -0.198 0.000 1.445 250 D HN 0.595 nan 8.370 nan 0.000 0.532 251 E N -1.473 118.727 120.200 0.001 0.000 2.515 251 E HA -0.085 4.253 4.350 -0.020 0.000 0.201 251 E C 0.124 176.514 176.600 -0.350 0.000 1.071 251 E CA 0.789 57.117 56.400 -0.119 0.000 0.880 251 E CB -0.244 29.355 29.700 -0.167 0.000 0.828 251 E HN 0.372 nan 8.360 nan 0.000 0.540 252 H N -1.224 117.840 119.070 -0.010 0.000 2.784 252 H HA 0.082 4.626 4.556 -0.021 0.000 0.273 252 H C -0.221 175.067 175.328 -0.066 0.000 1.112 252 H CA 0.111 56.137 56.048 -0.037 0.000 1.162 252 H CB 0.938 30.665 29.762 -0.059 0.000 1.586 252 H HN -0.024 nan 8.280 nan 0.000 0.548 253 T N -0.528 114.036 114.554 0.017 0.000 2.792 253 T HA 0.391 4.729 4.350 -0.020 0.000 0.280 253 T C 0.462 175.192 174.700 0.051 0.000 0.990 253 T CA -0.913 61.184 62.100 -0.005 0.000 0.960 253 T CB 1.923 70.775 68.868 -0.027 0.000 0.939 253 T HN 0.180 nan 8.240 nan 0.000 0.439 254 T N 0.889 115.481 114.554 0.062 0.000 2.874 254 T HA 0.408 4.746 4.350 -0.020 0.000 0.281 254 T C -1.815 172.928 174.700 0.071 0.000 0.994 254 T CA -1.833 60.308 62.100 0.069 0.000 1.015 254 T CB 0.653 69.564 68.868 0.073 0.000 1.028 254 T HN 0.247 nan 8.240 nan 0.000 0.523 255 P HA -0.056 nan 4.420 nan 0.000 0.219 255 P C 1.462 178.764 177.300 0.005 0.000 1.146 255 P CA 0.429 63.518 63.100 -0.017 0.000 0.808 255 P CB -0.054 31.591 31.700 -0.091 0.000 0.779 256 V N -0.273 119.667 119.914 0.044 0.000 2.446 256 V HA -0.152 3.956 4.120 -0.020 0.000 0.244 256 V C 2.151 178.304 176.094 0.097 0.000 1.039 256 V CA 1.574 63.910 62.300 0.060 0.000 1.045 256 V CB -1.064 30.799 31.823 0.067 0.000 0.681 256 V HN 0.149 nan 8.190 nan 0.000 0.459 257 E N 0.798 121.075 120.200 0.129 0.000 2.153 257 E HA -0.129 4.209 4.350 -0.020 0.000 0.194 257 E C 2.033 178.827 176.600 0.323 0.000 0.988 257 E CA 1.175 57.703 56.400 0.213 0.000 0.811 257 E CB -0.310 29.504 29.700 0.190 0.000 0.746 257 E HN 0.618 nan 8.360 nan 0.000 0.466 258 G N 0.281 109.228 108.800 0.245 0.000 3.181 258 G HA2 -0.013 3.935 3.960 -0.020 0.000 0.219 258 G HA3 -0.013 3.935 3.960 -0.020 0.000 0.219 258 G C 0.175 175.124 174.900 0.083 0.000 1.182 258 G CA -0.003 45.225 45.100 0.214 0.000 0.791 258 G HN 0.035 nan 8.290 nan 0.000 0.537 259 S N -1.179 114.565 115.700 0.073 0.000 3.614 259 S HA -0.154 4.304 4.470 -0.020 0.000 0.360 259 S C 0.735 175.399 174.600 0.106 0.000 1.023 259 S CA 0.689 58.934 58.200 0.075 0.000 1.114 259 S CB -1.475 61.750 63.200 0.043 0.000 0.907 259 S HN 0.467 nan 8.310 nan 0.000 0.470 260 L N -0.281 120.945 121.223 0.004 0.000 3.289 260 L HA 0.225 4.553 4.340 -0.020 0.000 0.291 260 L C 1.495 178.142 176.870 -0.372 0.000 1.279 260 L CA -0.091 54.613 54.840 -0.227 0.000 1.025 260 L CB 0.525 42.434 42.059 -0.249 0.000 1.413 260 L HN 0.248 nan 8.230 nan 0.000 0.593 261 S N 0.792 116.426 115.700 -0.109 0.000 2.400 261 S HA -0.175 4.283 4.470 -0.020 0.000 0.232 261 S C 1.698 176.248 174.600 -0.083 0.000 1.025 261 S CA 1.606 59.766 58.200 -0.067 0.000 0.993 261 S CB -0.208 63.020 63.200 0.046 0.000 0.808 261 S HN 0.758 nan 8.310 nan 0.000 0.478 262 W N 2.574 123.869 121.300 -0.009 0.000 2.468 262 W HA -0.089 4.562 4.660 -0.014 0.000 0.262 262 W C 1.618 178.117 176.519 -0.034 0.000 1.241 262 W CA 1.388 58.724 57.345 -0.014 0.000 1.232 262 W CB -1.692 27.766 29.460 -0.003 0.000 1.124 262 W HN 0.423 nan 8.180 nan 0.000 0.597 263 T N -0.275 113.808 114.554 -0.785 0.000 3.055 263 T HA 0.089 4.427 4.350 -0.020 0.000 0.265 263 T C 1.052 175.528 174.700 -0.373 0.000 1.111 263 T CA 0.172 61.839 62.100 -0.721 0.000 1.118 263 T CB -0.655 67.676 68.868 -0.895 0.000 0.909 263 T HN 0.077 nan 8.240 nan 0.000 0.501 264 L N 2.703 123.746 121.223 -0.299 0.000 2.385 264 L HA 0.477 4.805 4.340 -0.020 0.000 0.281 264 L C 1.240 178.029 176.870 -0.134 0.000 1.106 264 L CA -0.856 53.818 54.840 -0.277 0.000 0.856 264 L CB 0.079 42.002 42.059 -0.226 0.000 1.186 264 L HN 0.247 nan 8.230 nan 0.000 0.453 265 G N 2.090 110.813 108.800 -0.129 0.000 2.484 265 G HA2 -0.028 3.920 3.960 -0.020 0.000 0.235 265 G HA3 -0.028 3.920 3.960 -0.020 0.000 0.235 265 G C 0.764 175.672 174.900 0.014 0.000 1.282 265 G CA -0.328 44.750 45.100 -0.037 0.000 0.857 265 G HN 0.814 nan 8.290 nan 0.000 0.571 266 K N 0.884 121.302 120.400 0.030 0.000 2.032 266 K HA -0.148 4.160 4.320 -0.020 0.000 0.209 266 K C 2.464 179.095 176.600 0.053 0.000 1.048 266 K CA 1.467 57.780 56.287 0.044 0.000 0.927 266 K CB -0.094 32.429 32.500 0.038 0.000 0.712 266 K HN 0.543 nan 8.250 nan 0.000 0.441 267 R N 0.022 120.551 120.500 0.047 0.000 2.115 267 R HA -0.064 4.264 4.340 -0.020 0.000 0.230 267 R C 2.024 178.374 176.300 0.083 0.000 1.111 267 R CA 0.961 57.093 56.100 0.053 0.000 0.976 267 R CB 0.055 30.380 30.300 0.041 0.000 0.870 267 R HN 0.080 nan 8.270 nan 0.000 0.445 268 R N 0.738 121.301 120.500 0.105 0.000 2.075 268 R HA -0.068 4.260 4.340 -0.020 0.000 0.232 268 R C 2.212 178.690 176.300 0.296 0.000 1.126 268 R CA 1.356 57.583 56.100 0.211 0.000 0.963 268 R CB -0.646 29.759 30.300 0.174 0.000 0.858 268 R HN 0.356 nan 8.270 nan 0.000 0.435 269 R N 0.443 121.079 120.500 0.225 0.000 2.091 269 R HA -0.035 4.293 4.340 -0.020 0.000 0.238 269 R C 2.220 178.591 176.300 0.120 0.000 1.136 269 R CA 1.570 57.799 56.100 0.215 0.000 0.959 269 R CB -0.381 29.999 30.300 0.134 0.000 0.856 269 R HN 0.218 nan 8.270 nan 0.000 0.437 270 A N 0.878 123.749 122.820 0.086 0.000 1.970 270 A HA 0.073 4.381 4.320 -0.020 0.000 0.216 270 A C 2.272 179.877 177.584 0.035 0.000 1.170 270 A CA 1.216 53.283 52.037 0.050 0.000 0.645 270 A CB -0.298 18.727 19.000 0.041 0.000 0.816 270 A HN 0.364 nan 8.150 nan 0.000 0.447 271 A N -1.973 120.877 122.820 0.050 0.000 1.897 271 A HA 0.214 4.522 4.320 -0.020 0.000 0.215 271 A C 1.287 178.862 177.584 -0.014 0.000 1.181 271 A CA 1.481 53.535 52.037 0.028 0.000 0.620 271 A CB -0.314 18.717 19.000 0.052 0.000 0.821 271 A HN 0.552 nan 8.150 nan 0.000 0.443 272 M N -0.849 118.726 119.600 -0.042 0.000 2.921 272 M HA -0.156 4.312 4.480 -0.020 0.000 0.206 272 M C -0.333 175.817 176.300 -0.249 0.000 0.574 272 M CA 1.194 56.365 55.300 -0.214 0.000 0.746 272 M CB -2.613 29.896 32.600 -0.153 0.000 2.693 272 M HN 0.781 nan 8.290 nan 0.000 0.439 273 D N 0.247 120.585 120.400 -0.103 0.000 2.561 273 D HA 0.395 5.023 4.640 -0.020 0.000 0.232 273 D C 0.107 176.436 176.300 0.049 0.000 1.198 273 D CA -0.195 53.783 54.000 -0.036 0.000 0.826 273 D CB -0.655 40.162 40.800 0.029 0.000 0.992 273 D HN 0.472 nan 8.370 nan 0.000 0.490 274 F N -1.959 117.992 119.950 0.002 0.000 2.563 274 F HA 0.677 5.192 4.527 -0.019 0.000 0.316 274 F C -2.790 173.012 175.800 0.003 0.000 1.076 274 F CA -3.536 54.467 58.000 0.005 0.000 0.921 274 F CB 0.741 39.744 39.000 0.004 0.000 1.209 274 F HN -0.344 nan 8.300 nan 0.000 0.462 275 P HA 0.126 nan 4.420 nan 0.000 0.260 275 P C 0.719 178.110 177.300 0.151 0.000 1.172 275 P CA 1.460 64.629 63.100 0.114 0.000 0.760 275 P CB 0.685 32.448 31.700 0.106 0.000 0.773 276 G N 3.053 111.865 108.800 0.020 0.000 2.159 276 G HA2 -0.321 3.627 3.960 -0.020 0.000 0.256 276 G HA3 -0.321 3.627 3.960 -0.020 0.000 0.256 276 G C 1.096 175.973 174.900 -0.040 0.000 0.977 276 G CA 0.470 45.587 45.100 0.030 0.000 0.652 276 G HN 0.711 nan 8.290 nan 0.000 0.531 277 A N 0.145 122.752 122.820 -0.354 0.000 1.978 277 A HA -0.001 4.307 4.320 -0.020 0.000 0.220 277 A C 2.350 179.768 177.584 -0.278 0.000 1.170 277 A CA 2.220 53.836 52.037 -0.702 0.000 0.636 277 A CB -0.327 17.880 19.000 -1.321 0.000 0.810 277 A HN 0.384 nan 8.150 nan 0.000 0.448 278 K N -0.334 119.955 120.400 -0.186 0.000 2.152 278 K HA -0.073 4.235 4.320 -0.020 0.000 0.206 278 K C 1.898 178.470 176.600 -0.046 0.000 1.048 278 K CA 1.411 57.638 56.287 -0.100 0.000 0.933 278 K CB -0.652 31.803 32.500 -0.074 0.000 0.721 278 K HN 0.430 nan 8.250 nan 0.000 0.447 279 V N 1.041 120.940 119.914 -0.025 0.000 2.426 279 V HA -0.081 4.027 4.120 -0.020 0.000 0.242 279 V C 2.317 178.437 176.094 0.044 0.000 1.036 279 V CA 0.821 63.130 62.300 0.014 0.000 1.044 279 V CB -0.284 31.554 31.823 0.026 0.000 0.688 279 V HN 0.089 nan 8.190 nan 0.000 0.462 280 I N 0.215 120.833 120.570 0.080 0.000 2.113 280 I HA -0.214 3.944 4.170 -0.020 0.000 0.238 280 I C 2.455 178.647 176.117 0.125 0.000 1.070 280 I CA 1.461 62.844 61.300 0.139 0.000 1.332 280 I CB -0.616 37.557 38.000 0.288 0.000 1.044 280 I HN 0.118 nan 8.210 nan 0.000 0.402 281 V N 1.266 121.253 119.914 0.122 0.000 2.278 281 V HA -0.224 3.884 4.120 -0.020 0.000 0.251 281 V C -0.237 175.894 176.094 0.061 0.000 1.062 281 V CA 2.326 64.685 62.300 0.098 0.000 1.038 281 V CB -2.079 29.772 31.823 0.046 0.000 0.646 281 V HN 0.324 nan 8.190 nan 0.000 0.447 282 P HA -0.169 nan 4.420 nan 0.000 0.218 282 P C 1.763 179.087 177.300 0.041 0.000 1.148 282 P CA 1.334 64.453 63.100 0.032 0.000 0.822 282 P CB -0.086 31.627 31.700 0.021 0.000 0.784 283 Q N -0.908 118.923 119.800 0.051 0.000 2.224 283 Q HA -0.057 4.271 4.340 -0.020 0.000 0.203 283 Q C 1.968 178.001 176.000 0.055 0.000 0.970 283 Q CA 0.803 56.638 55.803 0.054 0.000 0.865 283 Q CB -0.589 28.187 28.738 0.063 0.000 0.922 283 Q HN 0.311 nan 8.270 nan 0.000 0.445 284 L N 0.714 121.973 121.223 0.060 0.000 2.349 284 L HA -0.169 4.159 4.340 -0.020 0.000 0.220 284 L C 0.727 177.626 176.870 0.047 0.000 1.130 284 L CA 1.041 55.916 54.840 0.058 0.000 0.791 284 L CB -0.174 41.924 42.059 0.064 0.000 0.918 284 L HN 0.089 nan 8.230 nan 0.000 0.444 285 K N 0.214 120.639 120.400 0.042 0.000 3.141 285 K HA 0.271 4.579 4.320 -0.020 0.000 0.248 285 K C 1.244 177.864 176.600 0.033 0.000 1.282 285 K CA 0.411 56.719 56.287 0.034 0.000 1.251 285 K CB 0.192 32.710 32.500 0.029 0.000 1.533 285 K HN 0.201 nan 8.250 nan 0.000 0.409 286 G N 1.781 110.603 108.800 0.037 0.000 2.366 286 G HA2 -0.424 3.524 3.960 -0.020 0.000 0.263 286 G HA3 -0.424 3.524 3.960 -0.020 0.000 0.263 286 G C 0.836 175.760 174.900 0.039 0.000 0.986 286 G CA 0.504 45.626 45.100 0.036 0.000 0.632 286 G HN 0.548 nan 8.290 nan 0.000 0.555 287 R N 0.679 121.201 120.500 0.037 0.000 3.345 287 R HA 0.232 4.560 4.340 -0.020 0.000 0.211 287 R C 0.838 177.165 176.300 0.045 0.000 1.921 287 R CA 0.606 56.728 56.100 0.037 0.000 1.609 287 R CB -0.731 29.588 30.300 0.033 0.000 1.039 287 R HN 0.542 nan 8.270 nan 0.000 0.537 288 V N -1.456 118.489 119.914 0.052 0.000 2.394 288 V HA 0.225 4.333 4.120 -0.020 0.000 0.282 288 V C 0.684 176.819 176.094 0.068 0.000 1.031 288 V CA -0.905 61.433 62.300 0.064 0.000 0.881 288 V CB 1.996 33.864 31.823 0.076 0.000 0.982 288 V HN 0.055 nan 8.190 nan 0.000 0.451 289 Q N 2.841 122.682 119.800 0.068 0.000 2.311 289 Q HA 0.146 4.474 4.340 -0.020 0.000 0.203 289 Q C 0.769 176.825 176.000 0.094 0.000 0.954 289 Q CA 1.278 57.123 55.803 0.069 0.000 0.885 289 Q CB 0.169 28.939 28.738 0.052 0.000 0.963 289 Q HN 0.961 nan 8.270 nan 0.000 0.471 290 R N -2.319 118.252 120.500 0.119 0.000 2.766 290 R HA 0.688 5.016 4.340 -0.020 0.000 0.270 290 R C -1.302 175.127 176.300 0.215 0.000 1.035 290 R CA -1.111 55.093 56.100 0.174 0.000 0.911 290 R CB 1.318 31.738 30.300 0.199 0.000 1.243 290 R HN -0.077 nan 8.270 nan 0.000 0.460 291 R N 0.642 121.285 120.500 0.239 0.000 2.594 291 R HA 0.335 4.663 4.340 -0.020 0.000 0.265 291 R C -1.450 174.788 176.300 -0.103 0.000 1.070 291 R CA -0.908 55.272 56.100 0.133 0.000 0.909 291 R CB 2.228 32.573 30.300 0.075 0.000 1.243 291 R HN 0.740 nan 8.270 nan 0.000 0.455 292 R N 3.089 123.386 120.500 -0.338 0.000 2.389 292 R HA 0.409 4.737 4.340 -0.020 0.000 0.295 292 R C -0.548 175.589 176.300 -0.272 0.000 1.075 292 R CA -0.220 55.488 56.100 -0.652 0.000 1.005 292 R CB 0.788 30.736 30.300 -0.585 0.000 0.987 292 R HN 0.463 nan 8.270 nan 0.000 0.452 293 V N 0.505 120.285 119.914 -0.225 0.000 3.182 293 V HA 0.831 4.939 4.120 -0.020 0.000 0.308 293 V C -0.232 175.821 176.094 -0.069 0.000 1.240 293 V CA -0.830 61.402 62.300 -0.114 0.000 1.063 293 V CB 1.737 33.527 31.823 -0.055 0.000 1.076 293 V HN 0.810 nan 8.190 nan 0.000 0.446 294 G N 0.640 109.399 108.800 -0.069 0.000 2.400 294 G HA2 0.720 4.668 3.960 -0.020 0.000 0.333 294 G HA3 0.720 4.668 3.960 -0.020 0.000 0.333 294 G C -1.171 173.840 174.900 0.185 0.000 1.143 294 G CA -0.816 44.324 45.100 0.066 0.000 0.914 294 G HN 0.826 nan 8.290 nan 0.000 0.480 295 L N 0.973 122.396 121.223 0.333 0.000 2.354 295 L HA 0.673 5.001 4.340 -0.020 0.000 0.264 295 L C -0.085 176.909 176.870 0.206 0.000 1.008 295 L CA -0.765 54.199 54.840 0.205 0.000 0.819 295 L CB 2.461 44.582 42.059 0.103 0.000 1.339 295 L HN 0.297 nan 8.230 nan 0.000 0.420 296 M N 2.376 122.055 119.600 0.131 0.000 2.501 296 M HA 0.658 5.126 4.480 -0.020 0.000 0.293 296 M C -1.042 175.278 176.300 0.033 0.000 1.192 296 M CA -0.506 54.833 55.300 0.066 0.000 0.886 296 M CB 2.645 35.309 32.600 0.106 0.000 1.710 296 M HN 0.902 nan 8.290 nan 0.000 0.457 297 C N -0.819 118.483 119.300 0.004 0.000 3.249 297 C HA 0.713 5.161 4.460 -0.020 0.000 0.350 297 C C -1.470 173.515 174.990 -0.008 0.000 1.431 297 C CA -0.827 58.193 59.018 0.004 0.000 1.209 297 C CB 1.924 29.666 27.740 0.004 0.000 1.546 297 C HN 0.967 nan 8.230 nan 0.000 0.450 298 E N 0.519 120.716 120.200 -0.004 0.000 2.299 298 E HA 0.645 4.983 4.350 -0.020 0.000 0.260 298 E C 0.599 177.195 176.600 -0.007 0.000 0.944 298 E CA 0.052 56.447 56.400 -0.008 0.000 0.815 298 E CB 1.793 31.491 29.700 -0.004 0.000 1.252 298 E HN 1.883 nan 8.360 nan 0.000 0.418 299 G N 1.105 109.901 108.800 -0.008 0.000 2.536 299 G HA2 -0.297 3.651 3.960 -0.020 0.000 0.280 299 G HA3 -0.297 3.651 3.960 -0.020 0.000 0.280 299 G C 0.046 174.943 174.900 -0.005 0.000 1.152 299 G CA -0.225 44.873 45.100 -0.005 0.000 0.970 299 G HN 0.893 nan 8.290 nan 0.000 0.549 300 A N 2.425 125.244 122.820 -0.002 0.000 2.524 300 A HA 0.574 4.882 4.320 -0.020 0.000 0.250 300 A C -1.665 175.917 177.584 -0.004 0.000 1.078 300 A CA 0.352 52.389 52.037 -0.000 0.000 0.761 300 A CB -0.179 18.824 19.000 0.004 0.000 1.012 300 A HN 0.534 nan 8.150 nan 0.000 0.500 301 P HA 0.153 nan 4.420 nan 0.000 0.271 301 P C -0.305 176.991 177.300 -0.007 0.000 1.216 301 P CA 0.242 63.335 63.100 -0.012 0.000 0.776 301 P CB 0.486 32.180 31.700 -0.010 0.000 0.881 302 M N 3.558 123.150 119.600 -0.014 0.000 2.162 302 M HA 0.245 4.713 4.480 -0.020 0.000 0.356 302 M C 0.673 176.969 176.300 -0.006 0.000 1.303 302 M CA 0.256 55.553 55.300 -0.006 0.000 1.116 302 M CB 0.420 33.016 32.600 -0.007 0.000 1.632 302 M HN 0.121 nan 8.290 nan 0.000 0.469 303 R N 1.673 122.176 120.500 0.006 0.000 2.732 303 R HA 0.688 5.016 4.340 -0.020 0.000 0.278 303 R C -0.506 175.790 176.300 -0.007 0.000 0.976 303 R CA -0.869 55.235 56.100 0.006 0.000 0.963 303 R CB 1.310 31.627 30.300 0.028 0.000 1.150 303 R HN 0.837 nan 8.270 nan 0.000 0.478 304 A N 1.590 124.378 122.820 -0.054 0.000 2.561 304 A HA 0.124 4.432 4.320 -0.020 0.000 0.234 304 A C 0.074 177.552 177.584 -0.177 0.000 1.055 304 A CA 0.546 52.464 52.037 -0.200 0.000 0.756 304 A CB -0.268 18.529 19.000 -0.338 0.000 0.986 304 A HN 0.950 nan 8.150 nan 0.000 0.505 305 H N -0.553 118.535 119.070 0.030 0.000 3.844 305 H HA -0.134 4.411 4.556 -0.018 0.000 0.156 305 H C 0.458 175.796 175.328 0.017 0.000 0.843 305 H CA 0.798 56.858 56.048 0.020 0.000 1.249 305 H CB -1.997 27.773 29.762 0.014 0.000 0.886 305 H HN 0.617 nan 8.280 nan 0.000 0.444 306 S N 3.380 119.137 115.700 0.096 0.000 2.549 306 S HA 0.280 4.738 4.470 -0.020 0.000 0.279 306 S C -2.054 172.573 174.600 0.046 0.000 1.321 306 S CA -0.704 57.533 58.200 0.062 0.000 1.054 306 S CB 1.579 64.803 63.200 0.039 0.000 0.899 306 S HN 0.079 nan 8.310 nan 0.000 0.497 307 P HA 0.321 nan 4.420 nan 0.000 0.275 307 P C -0.809 176.494 177.300 0.005 0.000 1.228 307 P CA -0.233 62.878 63.100 0.019 0.000 0.786 307 P CB 0.444 32.151 31.700 0.011 0.000 0.927 308 I N 2.981 123.546 120.570 -0.008 0.000 2.404 308 I HA 0.391 4.549 4.170 -0.020 0.000 0.293 308 I C -0.036 176.041 176.117 -0.067 0.000 0.992 308 I CA -0.699 60.584 61.300 -0.029 0.000 1.149 308 I CB 0.995 38.979 38.000 -0.027 0.000 1.315 308 I HN 0.062 nan 8.210 nan 0.000 0.446 309 L N 4.496 125.675 121.223 -0.073 0.000 2.301 309 L HA 0.594 4.922 4.340 -0.020 0.000 0.264 309 L C -0.318 176.474 176.870 -0.129 0.000 1.016 309 L CA -1.150 53.631 54.840 -0.098 0.000 0.821 309 L CB 1.319 43.348 42.059 -0.050 0.000 1.346 309 L HN 0.567 nan 8.230 nan 0.000 0.429 310 N N 0.125 118.730 118.700 -0.158 0.000 2.374 310 N HA 0.190 4.918 4.740 -0.020 0.000 0.284 310 N C 0.425 175.935 175.510 0.000 0.000 1.280 310 N CA -0.552 52.438 53.050 -0.101 0.000 0.963 310 N CB 0.231 38.695 38.487 -0.038 0.000 1.141 310 N HN 0.539 nan 8.380 nan 0.000 0.565 311 M N -0.596 119.039 119.600 0.057 0.000 2.630 311 M HA 0.023 4.491 4.480 -0.020 0.000 0.254 311 M C 0.600 176.921 176.300 0.034 0.000 1.092 311 M CA 0.986 56.313 55.300 0.045 0.000 1.087 311 M CB -1.222 31.412 32.600 0.057 0.000 1.453 311 M HN 0.631 nan 8.290 nan 0.000 0.509 312 E N -0.460 119.761 120.200 0.036 0.000 2.479 312 E HA 0.237 4.575 4.350 -0.020 0.000 0.193 312 E C 1.058 177.667 176.600 0.014 0.000 1.049 312 E CA 0.312 56.728 56.400 0.028 0.000 0.870 312 E CB 0.166 29.888 29.700 0.036 0.000 0.944 312 E HN 0.600 nan 8.360 nan 0.000 0.492 313 G N 1.955 110.757 108.800 0.004 0.000 2.136 313 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.242 313 G HA3 -0.247 3.701 3.960 -0.020 0.000 0.242 313 G C 0.263 175.155 174.900 -0.014 0.000 0.989 313 G CA 0.401 45.497 45.100 -0.006 0.000 0.682 313 G HN 0.207 nan 8.290 nan 0.000 0.522 314 T N 0.941 115.482 114.554 -0.021 0.000 2.771 314 T HA 0.430 4.768 4.350 -0.020 0.000 0.291 314 T C 0.552 175.218 174.700 -0.057 0.000 0.954 314 T CA -0.171 61.913 62.100 -0.026 0.000 1.045 314 T CB 1.638 70.498 68.868 -0.013 0.000 0.917 314 T HN 0.466 nan 8.240 nan 0.000 0.484 315 K N 3.266 123.639 120.400 -0.044 0.000 2.448 315 K HA 0.132 4.440 4.320 -0.020 0.000 0.278 315 K C 0.803 177.356 176.600 -0.078 0.000 1.009 315 K CA 0.136 56.391 56.287 -0.053 0.000 0.995 315 K CB 0.144 32.627 32.500 -0.028 0.000 0.917 315 K HN 0.751 nan 8.250 nan 0.000 0.481 316 I N -0.145 120.358 120.570 -0.112 0.000 4.655 316 I HA 0.397 4.555 4.170 -0.020 0.000 0.333 316 I C 0.471 176.545 176.117 -0.070 0.000 1.312 316 I CA -0.506 60.709 61.300 -0.140 0.000 1.270 316 I CB 1.124 38.904 38.000 -0.366 0.000 1.318 316 I HN 0.651 nan 8.210 nan 0.000 0.456 317 G N 0.780 109.556 108.800 -0.040 0.000 2.490 317 G HA2 0.605 4.553 3.960 -0.020 0.000 0.308 317 G HA3 0.605 4.553 3.960 -0.020 0.000 0.308 317 G C -1.483 173.437 174.900 0.033 0.000 1.286 317 G CA -0.214 44.898 45.100 0.019 0.000 0.825 317 G HN 0.005 nan 8.290 nan 0.000 0.479 318 T N -0.520 114.080 114.554 0.075 0.000 2.916 318 T HA 0.567 4.905 4.350 -0.020 0.000 0.305 318 T C -0.676 174.075 174.700 0.085 0.000 1.119 318 T CA -0.447 61.697 62.100 0.072 0.000 1.008 318 T CB 2.020 70.934 68.868 0.076 0.000 1.129 318 T HN 0.559 nan 8.240 nan 0.000 0.480 319 V N 2.834 122.778 119.914 0.049 0.000 2.583 319 V HA 0.313 4.421 4.120 -0.020 0.000 0.287 319 V C 1.556 177.649 176.094 -0.002 0.000 1.051 319 V CA 0.110 62.428 62.300 0.029 0.000 1.010 319 V CB 1.239 33.068 31.823 0.011 0.000 0.988 319 V HN 1.218 nan 8.190 nan 0.000 0.478 320 T N -0.491 114.071 114.554 0.014 0.000 2.990 320 T HA 0.245 4.583 4.350 -0.020 0.000 0.249 320 T C 0.497 175.168 174.700 -0.049 0.000 1.039 320 T CA -0.011 62.077 62.100 -0.020 0.000 1.036 320 T CB 0.368 69.290 68.868 0.089 0.000 0.994 320 T HN 0.509 nan 8.240 nan 0.000 0.489 321 S N -0.644 115.045 115.700 -0.018 0.000 2.535 321 S HA 0.708 5.166 4.470 -0.020 0.000 0.272 321 S C -0.684 173.910 174.600 -0.011 0.000 1.149 321 S CA -0.652 57.543 58.200 -0.010 0.000 0.888 321 S CB 1.975 65.190 63.200 0.024 0.000 1.110 321 S HN 0.839 nan 8.310 nan 0.000 0.463 322 G N 0.374 109.162 108.800 -0.020 0.000 2.702 322 G HA2 0.668 4.616 3.960 -0.020 0.000 0.296 322 G HA3 0.668 4.616 3.960 -0.020 0.000 0.296 322 G C -0.913 173.964 174.900 -0.037 0.000 1.463 322 G CA -0.040 45.038 45.100 -0.036 0.000 0.890 322 G HN 1.642 nan 8.290 nan 0.000 0.534 323 C N -0.716 118.548 119.300 -0.060 0.000 3.231 323 C HA 0.815 5.263 4.460 -0.020 0.000 0.343 323 C C -3.181 171.765 174.990 -0.073 0.000 1.349 323 C CA -1.514 57.474 59.018 -0.050 0.000 1.209 323 C CB 1.049 28.763 27.740 -0.044 0.000 1.475 323 C HN 0.633 nan 8.230 nan 0.000 0.460 324 P HA 0.290 nan 4.420 nan 0.000 0.276 324 P C -0.448 176.788 177.300 -0.107 0.000 1.230 324 P CA 0.505 63.566 63.100 -0.065 0.000 0.776 324 P CB 0.879 32.566 31.700 -0.023 0.000 0.888 325 S N 4.412 120.024 115.700 -0.147 0.000 2.430 325 S HA 0.307 4.765 4.470 -0.020 0.000 0.289 325 S C -1.697 172.776 174.600 -0.212 0.000 1.143 325 S CA -1.627 56.456 58.200 -0.195 0.000 1.067 325 S CB 0.154 63.237 63.200 -0.196 0.000 0.964 325 S HN 0.199 nan 8.310 nan 0.000 0.485 326 P HA 0.011 nan 4.420 nan 0.000 0.217 326 P C 1.218 178.407 177.300 -0.185 0.000 1.151 326 P CA 0.743 63.655 63.100 -0.314 0.000 0.828 326 P CB 0.139 31.517 31.700 -0.537 0.000 0.788 327 S N -0.993 114.608 115.700 -0.164 0.000 2.481 327 S HA 0.043 4.501 4.470 -0.020 0.000 0.231 327 S C 1.475 176.065 174.600 -0.017 0.000 0.996 327 S CA 0.895 59.089 58.200 -0.010 0.000 0.942 327 S CB -0.562 62.700 63.200 0.103 0.000 0.768 327 S HN 0.131 nan 8.310 nan 0.000 0.520 328 L N -0.204 120.991 121.223 -0.046 0.000 2.817 328 L HA 0.320 4.648 4.340 -0.020 0.000 0.248 328 L C 0.176 177.023 176.870 -0.040 0.000 1.133 328 L CA -0.027 54.795 54.840 -0.031 0.000 0.935 328 L CB 0.049 42.092 42.059 -0.025 0.000 1.266 328 L HN 0.065 nan 8.230 nan 0.000 0.535 329 K N 0.822 121.188 120.400 -0.057 0.000 3.129 329 K HA -0.189 4.119 4.320 -0.020 0.000 0.273 329 K C -0.359 176.214 176.600 -0.045 0.000 1.123 329 K CA 0.899 57.157 56.287 -0.048 0.000 0.800 329 K CB -1.116 31.365 32.500 -0.031 0.000 1.238 329 K HN 0.343 nan 8.250 nan 0.000 0.492 330 K N -0.310 120.053 120.400 -0.062 0.000 2.430 330 K HA 0.379 4.687 4.320 -0.020 0.000 0.268 330 K C -0.750 175.797 176.600 -0.088 0.000 1.043 330 K CA -1.145 55.107 56.287 -0.059 0.000 0.899 330 K CB 1.080 33.552 32.500 -0.047 0.000 1.472 330 K HN -0.073 nan 8.250 nan 0.000 0.451 331 N N 1.267 119.917 118.700 -0.084 0.000 2.430 331 N HA 0.375 5.103 4.740 -0.020 0.000 0.292 331 N C -0.801 174.608 175.510 -0.168 0.000 1.051 331 N CA -0.405 52.581 53.050 -0.106 0.000 0.917 331 N CB 1.852 40.300 38.487 -0.064 0.000 1.164 331 N HN 0.371 nan 8.380 nan 0.000 0.484 332 V N -1.678 118.080 119.914 -0.260 0.000 2.960 332 V HA 1.057 5.165 4.120 -0.020 0.000 0.315 332 V C -0.305 175.623 176.094 -0.276 0.000 1.087 332 V CA -0.886 61.138 62.300 -0.460 0.000 0.982 332 V CB 1.380 32.597 31.823 -1.010 0.000 1.039 332 V HN 0.824 nan 8.190 nan 0.000 0.437 333 A N 3.211 125.930 122.820 -0.168 0.000 2.566 333 A HA 0.876 5.184 4.320 -0.020 0.000 0.290 333 A C -1.170 176.497 177.584 0.139 0.000 1.071 333 A CA -0.813 51.219 52.037 -0.008 0.000 0.658 333 A CB 1.822 20.819 19.000 -0.005 0.000 1.285 333 A HN 0.950 nan 8.150 nan 0.000 0.427 334 M N 0.097 119.750 119.600 0.089 0.000 2.602 334 M HA 0.702 5.170 4.480 -0.020 0.000 0.312 334 M C 0.228 176.537 176.300 0.016 0.000 1.181 334 M CA -0.164 55.176 55.300 0.067 0.000 0.910 334 M CB 2.624 35.256 32.600 0.053 0.000 1.723 334 M HN 1.342 nan 8.290 nan 0.000 0.459 335 G N 0.669 109.439 108.800 -0.051 0.000 2.506 335 G HA2 0.570 4.518 3.960 -0.020 0.000 0.292 335 G HA3 0.570 4.518 3.960 -0.020 0.000 0.292 335 G C -2.548 172.269 174.900 -0.140 0.000 1.425 335 G CA -0.534 44.561 45.100 -0.008 0.000 0.788 335 G HN 0.520 nan 8.290 nan 0.000 0.490 336 Y N -0.322 119.992 120.300 0.023 0.000 2.377 336 Y HA 0.658 5.200 4.550 -0.013 0.000 0.339 336 Y C 0.616 176.528 175.900 0.021 0.000 1.011 336 Y CA -0.561 57.556 58.100 0.028 0.000 1.093 336 Y CB 2.247 40.722 38.460 0.026 0.000 1.201 336 Y HN 0.624 nan 8.280 nan 0.000 0.455 337 V N 0.655 120.658 119.914 0.149 0.000 3.159 337 V HA 0.750 4.858 4.120 -0.020 0.000 0.308 337 V C -3.134 173.055 176.094 0.157 0.000 1.190 337 V CA -3.277 59.087 62.300 0.107 0.000 1.037 337 V CB 2.159 34.025 31.823 0.072 0.000 1.060 337 V HN 0.420 nan 8.190 nan 0.000 0.437 338 P HA 0.307 nan 4.420 nan 0.000 0.272 338 P C 0.708 178.143 177.300 0.225 0.000 1.230 338 P CA -0.055 63.179 63.100 0.223 0.000 0.788 338 P CB 0.618 32.491 31.700 0.289 0.000 0.949 339 C N 0.902 120.285 119.300 0.137 0.000 2.403 339 C HA -0.158 4.290 4.460 -0.020 0.000 0.277 339 C C 2.262 177.275 174.990 0.038 0.000 1.248 339 C CA 1.255 60.322 59.018 0.082 0.000 1.762 339 C CB -1.648 26.123 27.740 0.053 0.000 2.014 339 C HN 0.730 nan 8.230 nan 0.000 0.486 340 E N -0.499 119.695 120.200 -0.011 0.000 2.209 340 E HA -0.178 4.161 4.350 -0.020 0.000 0.196 340 E C 1.057 177.436 176.600 -0.368 0.000 0.993 340 E CA 1.342 57.599 56.400 -0.239 0.000 0.819 340 E CB -0.276 29.165 29.700 -0.432 0.000 0.745 340 E HN 0.834 nan 8.360 nan 0.000 0.477 341 Y N -0.645 119.666 120.300 0.018 0.000 2.507 341 Y HA 0.205 4.741 4.550 -0.023 0.000 0.254 341 Y C 1.631 177.536 175.900 0.009 0.000 1.171 341 Y CA 0.150 58.259 58.100 0.015 0.000 1.238 341 Y CB 0.289 38.761 38.460 0.020 0.000 1.148 341 Y HN 0.037 nan 8.280 nan 0.000 0.525 342 S N -0.332 115.435 115.700 0.111 0.000 2.558 342 S HA 0.037 4.495 4.470 -0.020 0.000 0.217 342 S C 0.918 175.533 174.600 0.025 0.000 0.975 342 S CA -0.488 57.750 58.200 0.064 0.000 0.912 342 S CB -0.107 63.121 63.200 0.048 0.000 0.776 342 S HN 0.345 nan 8.310 nan 0.000 0.526 343 R N 2.649 123.158 120.500 0.015 0.000 2.449 343 R HA 0.231 4.559 4.340 -0.020 0.000 0.296 343 R C -2.788 173.513 176.300 0.001 0.000 1.047 343 R CA -1.689 54.410 56.100 -0.002 0.000 1.018 343 R CB -0.009 30.282 30.300 -0.015 0.000 0.962 343 R HN 0.116 nan 8.270 nan 0.000 0.428 344 P HA -0.023 nan 4.420 nan 0.000 0.265 344 P C 0.185 177.485 177.300 -0.001 0.000 1.187 344 P CA 1.188 64.279 63.100 -0.015 0.000 0.766 344 P CB 0.728 32.409 31.700 -0.033 0.000 0.820 345 G N 1.208 110.014 108.800 0.010 0.000 2.175 345 G HA2 -0.218 3.730 3.960 -0.020 0.000 0.244 345 G HA3 -0.218 3.730 3.960 -0.020 0.000 0.244 345 G C 0.346 175.262 174.900 0.027 0.000 0.982 345 G CA -0.013 45.096 45.100 0.016 0.000 0.641 345 G HN 0.602 nan 8.290 nan 0.000 0.527 346 T N 1.695 116.271 114.554 0.038 0.000 2.916 346 T HA 0.434 4.772 4.350 -0.020 0.000 0.303 346 T C 0.607 175.350 174.700 0.072 0.000 1.025 346 T CA 0.428 62.565 62.100 0.061 0.000 1.142 346 T CB 1.073 69.997 68.868 0.094 0.000 0.947 346 T HN 0.369 nan 8.240 nan 0.000 0.544 347 M N 5.175 124.820 119.600 0.075 0.000 2.120 347 M HA 0.462 4.930 4.480 -0.020 0.000 0.354 347 M C -1.299 175.050 176.300 0.082 0.000 1.287 347 M CA -0.223 55.117 55.300 0.067 0.000 1.103 347 M CB 0.043 32.675 32.600 0.053 0.000 1.623 347 M HN 0.525 nan 8.290 nan 0.000 0.471 348 L N 4.528 125.786 121.223 0.058 0.000 2.250 348 L HA 0.678 5.006 4.340 -0.020 0.000 0.252 348 L C -1.241 175.640 176.870 0.018 0.000 1.054 348 L CA -1.149 53.713 54.840 0.036 0.000 0.856 348 L CB 2.275 44.349 42.059 0.024 0.000 1.443 348 L HN 0.655 nan 8.230 nan 0.000 0.427 349 L N 0.795 122.018 121.223 -0.001 0.000 2.354 349 L HA 0.725 5.053 4.340 -0.020 0.000 0.269 349 L C -1.200 175.667 176.870 -0.005 0.000 1.005 349 L CA -0.872 53.968 54.840 0.000 0.000 0.819 349 L CB 2.465 44.522 42.059 -0.002 0.000 1.311 349 L HN 0.182 nan 8.230 nan 0.000 0.423 350 V N 1.317 121.232 119.914 0.002 0.000 2.623 350 V HA 0.217 4.325 4.120 -0.020 0.000 0.304 350 V C -0.413 175.684 176.094 0.006 0.000 1.054 350 V CA -0.759 61.544 62.300 0.004 0.000 0.882 350 V CB 2.082 33.910 31.823 0.009 0.000 1.002 350 V HN 0.690 nan 8.190 nan 0.000 0.424 351 E N 3.090 123.295 120.200 0.008 0.000 2.159 351 E HA 0.299 4.637 4.350 -0.020 0.000 0.272 351 E C -0.912 175.696 176.600 0.014 0.000 1.138 351 E CA -0.014 56.392 56.400 0.010 0.000 0.915 351 E CB 1.177 30.884 29.700 0.011 0.000 1.028 351 E HN 0.426 nan 8.360 nan 0.000 0.423 352 V N 4.671 124.592 119.914 0.012 0.000 2.448 352 V HA 0.247 4.355 4.120 -0.020 0.000 0.295 352 V C 0.476 176.577 176.094 0.012 0.000 1.025 352 V CA -0.752 61.556 62.300 0.013 0.000 0.859 352 V CB 1.442 33.271 31.823 0.009 0.000 0.988 352 V HN 0.817 nan 8.190 nan 0.000 0.431 353 R N 2.832 123.341 120.500 0.015 0.000 3.416 353 R HA -0.284 4.044 4.340 -0.020 0.000 0.263 353 R C 1.318 177.625 176.300 0.012 0.000 1.053 353 R CA 0.759 56.867 56.100 0.014 0.000 0.705 353 R CB -1.137 29.170 30.300 0.012 0.000 1.124 353 R HN 0.840 nan 8.270 nan 0.000 0.444 354 R N -1.187 119.321 120.500 0.013 0.000 3.621 354 R HA -0.162 4.166 4.340 -0.020 0.000 0.410 354 R C -0.713 175.592 176.300 0.008 0.000 0.541 354 R CA 2.373 58.479 56.100 0.010 0.000 1.518 354 R CB -0.708 29.597 30.300 0.009 0.000 2.022 354 R HN 0.220 nan 8.270 nan 0.000 0.356 355 K N 1.803 122.208 120.400 0.008 0.000 2.087 355 K HA 0.308 4.616 4.320 -0.020 0.000 0.255 355 K C -0.282 176.322 176.600 0.007 0.000 0.988 355 K CA -0.427 55.864 56.287 0.007 0.000 0.915 355 K CB 0.816 33.320 32.500 0.006 0.000 1.043 355 K HN 0.358 nan 8.250 nan 0.000 0.457 356 Q N 1.318 121.122 119.800 0.006 0.000 2.286 356 Q HA 0.151 4.479 4.340 -0.020 0.000 0.257 356 Q C -0.417 175.586 176.000 0.006 0.000 0.941 356 Q CA -0.002 55.804 55.803 0.005 0.000 0.912 356 Q CB 1.081 29.822 28.738 0.004 0.000 1.192 356 Q HN 0.329 nan 8.270 nan 0.000 0.410 357 Q N 2.101 121.904 119.800 0.007 0.000 2.356 357 Q HA 0.368 4.696 4.340 -0.020 0.000 0.270 357 Q C -1.211 174.795 176.000 0.009 0.000 1.058 357 Q CA -0.701 55.106 55.803 0.007 0.000 0.802 357 Q CB 1.684 30.425 28.738 0.007 0.000 1.303 357 Q HN 0.518 nan 8.270 nan 0.000 0.444 358 M N 2.984 122.590 119.600 0.011 0.000 2.188 358 M HA 0.520 4.988 4.480 -0.020 0.000 0.354 358 M C -1.409 174.901 176.300 0.017 0.000 1.342 358 M CA 0.367 55.676 55.300 0.015 0.000 1.117 358 M CB 0.246 32.856 32.600 0.016 0.000 1.670 358 M HN 0.788 nan 8.290 nan 0.000 0.466 359 A N 4.885 127.719 122.820 0.023 0.000 2.479 359 A HA 0.821 5.129 4.320 -0.020 0.000 0.296 359 A C -1.564 176.043 177.584 0.039 0.000 1.121 359 A CA -0.724 51.330 52.037 0.029 0.000 0.743 359 A CB 1.928 20.945 19.000 0.028 0.000 1.323 359 A HN 0.690 nan 8.150 nan 0.000 0.415 360 V N 1.229 121.172 119.914 0.049 0.000 2.588 360 V HA 0.530 4.638 4.120 -0.020 0.000 0.304 360 V C -0.620 175.515 176.094 0.068 0.000 1.042 360 V CA -0.559 61.773 62.300 0.054 0.000 0.877 360 V CB 1.777 33.628 31.823 0.047 0.000 0.996 360 V HN 0.849 nan 8.190 nan 0.000 0.425 361 V N 6.085 126.035 119.914 0.061 0.000 2.540 361 V HA 0.257 4.365 4.120 -0.020 0.000 0.297 361 V C 0.648 176.762 176.094 0.034 0.000 1.024 361 V CA 0.796 63.127 62.300 0.052 0.000 1.105 361 V CB 1.188 33.037 31.823 0.044 0.000 0.938 361 V HN 0.965 nan 8.190 nan 0.000 0.482 362 S N 4.317 120.032 115.700 0.024 0.000 2.503 362 S HA 0.567 5.025 4.470 -0.020 0.000 0.301 362 S C -0.380 174.102 174.600 -0.197 0.000 1.087 362 S CA -0.970 57.210 58.200 -0.034 0.000 1.042 362 S CB 1.346 64.606 63.200 0.099 0.000 1.043 362 S HN 0.756 nan 8.310 nan 0.000 0.489 363 K N 3.705 124.000 120.400 -0.176 0.000 2.382 363 K HA 0.301 4.609 4.320 -0.020 0.000 0.275 363 K C -0.471 175.909 176.600 -0.366 0.000 1.009 363 K CA 0.547 56.709 56.287 -0.208 0.000 0.970 363 K CB 0.255 32.676 32.500 -0.131 0.000 0.934 363 K HN 0.713 nan 8.250 nan 0.000 0.479 364 M N 5.461 124.849 119.600 -0.353 0.000 2.472 364 M HA 0.387 4.855 4.480 -0.020 0.000 0.331 364 M C -1.950 174.213 176.300 -0.229 0.000 1.170 364 M CA -2.115 52.933 55.300 -0.420 0.000 1.009 364 M CB 1.808 34.172 32.600 -0.393 0.000 1.672 364 M HN 0.638 nan 8.290 nan 0.000 0.453 365 P HA 0.128 nan 4.420 nan 0.000 0.275 365 P C -0.222 176.973 177.300 -0.176 0.000 1.228 365 P CA -0.062 62.934 63.100 -0.173 0.000 0.786 365 P CB 0.545 32.192 31.700 -0.089 0.000 0.927 366 F N 0.438 120.365 119.950 -0.038 0.000 2.216 366 F HA -0.071 4.440 4.527 -0.026 0.000 0.300 366 F C 1.327 177.106 175.800 -0.036 0.000 1.085 366 F CA 0.943 58.925 58.000 -0.030 0.000 1.326 366 F CB -0.246 38.743 39.000 -0.018 0.000 1.027 366 F HN -0.021 nan 8.300 nan 0.000 0.497 367 V N 0.699 120.703 119.914 0.149 0.000 2.448 367 V HA 0.309 4.417 4.120 -0.020 0.000 0.295 367 V C -2.240 173.833 176.094 -0.036 0.000 1.025 367 V CA -2.393 59.938 62.300 0.051 0.000 0.859 367 V CB 1.484 33.342 31.823 0.058 0.000 0.988 367 V HN -0.222 nan 8.190 nan 0.000 0.431 368 P HA 0.097 nan 4.420 nan 0.000 0.262 368 P C 0.275 177.455 177.300 -0.200 0.000 1.182 368 P CA 0.286 63.310 63.100 -0.127 0.000 0.761 368 P CB 0.199 31.837 31.700 -0.103 0.000 0.795 369 T N -0.242 114.120 114.554 -0.320 0.000 2.828 369 T HA 0.224 4.562 4.350 -0.020 0.000 0.290 369 T C 0.537 174.937 174.700 -0.500 0.000 1.019 369 T CA -0.555 61.208 62.100 -0.562 0.000 1.031 369 T CB 0.450 68.676 68.868 -1.070 0.000 1.001 369 T HN 0.237 nan 8.240 nan 0.000 0.531 370 N N 0.547 118.922 118.700 -0.541 0.000 2.571 370 N HA 0.152 4.880 4.740 -0.020 0.000 0.298 370 N C -1.080 174.311 175.510 -0.199 0.000 1.671 370 N CA -0.260 52.619 53.050 -0.285 0.000 0.900 370 N CB 0.246 38.640 38.487 -0.154 0.000 1.365 370 N HN 0.677 nan 8.380 nan 0.000 0.493 371 Y N 0.649 120.784 120.300 -0.275 0.000 2.620 371 Y HA -0.083 4.461 4.550 -0.010 0.000 0.330 371 Y C 0.615 176.409 175.900 -0.175 0.000 1.186 371 Y CA -0.685 57.153 58.100 -0.438 0.000 1.467 371 Y CB 0.314 38.192 38.460 -0.969 0.000 1.262 371 Y HN 0.197 nan 8.280 nan 0.000 0.550 372 Y N 5.168 125.481 120.300 0.021 0.000 2.531 372 Y HA 0.192 4.729 4.550 -0.022 0.000 0.347 372 Y C 0.013 175.965 175.900 0.086 0.000 1.024 372 Y CA -0.926 57.203 58.100 0.049 0.000 1.306 372 Y CB -0.003 38.499 38.460 0.070 0.000 1.149 372 Y HN 0.602 nan 8.280 nan 0.000 0.527 373 T N 5.601 119.906 114.554 -0.416 0.000 2.900 373 T HA 0.661 4.999 4.350 -0.020 0.000 0.295 373 T C -0.440 173.986 174.700 -0.456 0.000 1.044 373 T CA -1.009 60.863 62.100 -0.380 0.000 0.995 373 T CB 1.529 70.320 68.868 -0.128 0.000 1.072 373 T HN 0.590 nan 8.240 nan 0.000 0.473 374 L N 0.000 121.012 121.223 -0.351 0.000 2.949 374 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 374 L CA 0.000 54.708 54.840 -0.220 0.000 0.813 374 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 374 L HN 0.000 nan 8.230 nan 0.000 0.502