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 2ba1_1_G DATA FIRST_RESID 1 DATA SEQUENCE MPEDILVDIK RDYVLSKLRD NERIDGRGFD EFRKVEIIPN VIEKAEGSAL DATA SEQUENCE VKLGDTQVVV GVKMQPGEPY PDTPDRGVII VNAELVXXXX XXXXXXXPDE DATA SEQUENCE NSIELARVVD RGIRESEAVD LSKLVIEEGE KVWIVFVDIH ALDDDGNLLD DATA SEQUENCE ASALAAIAAL MNTKVPAERF DLGEDYLLPV RDLPVSVTSL IVGNKYLVDP DATA SEQUENCE SREEMSVGDT TLTITTDKDD NVVAMQKSGG YLLDEKLFDE LLDVSINCAR DATA SEQUENCE KLREKFKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 P HA 0.055 nan 4.420 nan 0.000 0.227 2 P C 0.913 178.214 177.300 0.002 0.000 1.161 2 P CA 1.316 64.418 63.100 0.002 0.000 0.788 2 P CB 0.326 32.026 31.700 0.002 0.000 0.822 3 E N 0.272 120.474 120.200 0.002 0.000 2.318 3 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 3 E C 1.325 177.926 176.600 0.002 0.000 0.998 3 E CA 0.587 56.988 56.400 0.001 0.000 0.859 3 E CB -0.632 29.069 29.700 0.002 0.000 0.812 3 E HN 0.220 nan 8.360 nan 0.000 0.492 4 D N -0.186 120.216 120.400 0.004 0.000 2.218 4 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 4 D C 1.464 177.768 176.300 0.006 0.000 0.976 4 D CA 0.708 54.711 54.000 0.005 0.000 0.853 4 D CB 0.027 40.831 40.800 0.006 0.000 0.939 4 D HN 0.226 nan 8.370 nan 0.000 0.481 5 I N 0.104 120.677 120.570 0.004 0.000 2.142 5 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 5 I C 2.228 178.348 176.117 0.004 0.000 1.078 5 I CA 0.882 62.184 61.300 0.004 0.000 1.343 5 I CB -0.216 37.786 38.000 0.003 0.000 1.046 5 I HN 0.046 nan 8.210 nan 0.000 0.405 6 L N 0.146 121.369 121.223 0.000 0.000 2.141 6 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 6 L C 2.487 179.357 176.870 0.001 0.000 1.094 6 L CA 0.861 55.699 54.840 -0.003 0.000 0.763 6 L CB -0.253 41.801 42.059 -0.008 0.000 0.908 6 L HN 0.120 nan 8.230 nan 0.000 0.437 7 V N -0.734 119.182 119.914 0.004 0.000 2.548 7 V HA -0.234 3.885 4.120 -0.000 0.000 0.249 7 V C 1.953 178.056 176.094 0.016 0.000 1.055 7 V CA 1.532 63.837 62.300 0.009 0.000 1.065 7 V CB -0.404 31.424 31.823 0.007 0.000 0.681 7 V HN 0.406 nan 8.190 nan 0.000 0.462 8 D N 0.027 120.436 120.400 0.015 0.000 2.123 8 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 8 D C 2.133 178.449 176.300 0.027 0.000 0.976 8 D CA 0.970 54.981 54.000 0.019 0.000 0.831 8 D CB -0.035 40.774 40.800 0.015 0.000 0.974 8 D HN 0.238 nan 8.370 nan 0.000 0.469 9 I N 0.955 121.540 120.570 0.025 0.000 2.202 9 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 9 I C 2.245 178.397 176.117 0.057 0.000 1.091 9 I CA 0.920 62.241 61.300 0.034 0.000 1.368 9 I CB -0.832 37.179 38.000 0.018 0.000 1.058 9 I HN -0.049 nan 8.210 nan 0.000 0.410 10 K N 1.432 121.856 120.400 0.041 0.000 2.152 10 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 10 K C 2.224 178.888 176.600 0.106 0.000 1.048 10 K CA 1.354 57.677 56.287 0.060 0.000 0.933 10 K CB -0.349 32.164 32.500 0.022 0.000 0.721 10 K HN 0.175 nan 8.250 nan 0.000 0.447 11 R N 0.063 120.604 120.500 0.068 0.000 2.075 11 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 11 R C 1.330 177.666 176.300 0.061 0.000 1.126 11 R CA 1.838 57.972 56.100 0.056 0.000 0.963 11 R CB -0.270 30.049 30.300 0.032 0.000 0.858 11 R HN 0.156 nan 8.270 nan 0.000 0.435 12 D N -0.580 119.861 120.400 0.068 0.000 2.182 12 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 12 D C 1.408 177.751 176.300 0.073 0.000 0.986 12 D CA 0.996 55.031 54.000 0.058 0.000 0.847 12 D CB -0.144 40.693 40.800 0.061 0.000 0.942 12 D HN 0.297 nan 8.370 nan 0.000 0.467 13 Y N 0.726 121.024 120.300 -0.003 0.000 2.184 13 Y HA -0.145 4.405 4.550 0.001 0.000 0.290 13 Y C 2.188 178.086 175.900 -0.004 0.000 1.129 13 Y CA 0.963 59.061 58.100 -0.004 0.000 1.144 13 Y CB -0.282 38.174 38.460 -0.007 0.000 0.995 13 Y HN -0.203 nan 8.280 nan 0.000 0.513 14 V N 0.588 120.538 119.914 0.059 0.000 2.343 14 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 14 V C 2.404 178.458 176.094 -0.065 0.000 1.051 14 V CA 2.099 64.394 62.300 -0.009 0.000 1.036 14 V CB -0.843 31.009 31.823 0.047 0.000 0.654 14 V HN 0.424 nan 8.190 nan 0.000 0.451 15 L N -0.093 121.105 121.223 -0.040 0.000 2.093 15 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 15 L C 2.728 179.555 176.870 -0.072 0.000 1.085 15 L CA 1.734 56.551 54.840 -0.039 0.000 0.755 15 L CB -0.751 41.297 42.059 -0.018 0.000 0.904 15 L HN 0.401 nan 8.230 nan 0.000 0.435 16 S N -0.031 115.600 115.700 -0.115 0.000 2.370 16 S HA -0.171 4.298 4.470 -0.000 0.000 0.226 16 S C 2.063 176.563 174.600 -0.166 0.000 1.033 16 S CA 1.285 59.401 58.200 -0.139 0.000 1.011 16 S CB -0.011 63.085 63.200 -0.174 0.000 0.852 16 S HN 0.272 nan 8.310 nan 0.000 0.457 17 K N 0.933 121.182 120.400 -0.251 0.000 2.217 17 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 17 K C 2.062 178.624 176.600 -0.062 0.000 1.051 17 K CA 0.405 56.574 56.287 -0.198 0.000 0.952 17 K CB -0.622 31.708 32.500 -0.283 0.000 0.736 17 K HN 0.422 nan 8.250 nan 0.000 0.453 18 L N 0.977 122.179 121.223 -0.035 0.000 2.156 18 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 18 L C 2.417 179.290 176.870 0.005 0.000 1.095 18 L CA 0.929 55.795 54.840 0.044 0.000 0.770 18 L CB -0.020 42.056 42.059 0.029 0.000 0.914 18 L HN 0.159 nan 8.230 nan 0.000 0.439 19 R N -0.088 120.395 120.500 -0.028 0.000 2.081 19 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 19 R C 0.923 177.207 176.300 -0.027 0.000 1.131 19 R CA 1.408 57.488 56.100 -0.033 0.000 0.960 19 R CB -0.396 29.882 30.300 -0.038 0.000 0.856 19 R HN 0.431 nan 8.270 nan 0.000 0.436 20 D N 0.730 121.117 120.400 -0.022 0.000 2.325 20 D HA 0.021 4.661 4.640 -0.000 0.000 0.234 20 D C -0.416 175.898 176.300 0.023 0.000 1.122 20 D CA 0.063 54.056 54.000 -0.011 0.000 0.850 20 D CB -0.359 40.427 40.800 -0.023 0.000 0.921 20 D HN 0.076 nan 8.370 nan 0.000 0.513 21 N N 1.740 120.468 118.700 0.047 0.000 2.688 21 N HA -0.199 4.541 4.740 -0.000 0.000 0.258 21 N C -0.991 174.698 175.510 0.298 0.000 1.016 21 N CA 0.844 53.981 53.050 0.147 0.000 0.747 21 N CB -0.682 37.822 38.487 0.028 0.000 0.895 21 N HN 0.412 nan 8.380 nan 0.000 0.543 22 E N -0.139 120.190 120.200 0.216 0.000 2.331 22 E HA 0.377 4.726 4.350 -0.000 0.000 0.275 22 E C -0.455 176.088 176.600 -0.095 0.000 0.895 22 E CA -0.873 55.540 56.400 0.021 0.000 0.753 22 E CB 2.067 31.753 29.700 -0.024 0.000 1.216 22 E HN 0.141 nan 8.360 nan 0.000 0.434 23 R N 1.742 122.072 120.500 -0.284 0.000 2.486 23 R HA 0.388 4.728 4.340 -0.000 0.000 0.286 23 R C 1.423 177.648 176.300 -0.125 0.000 0.999 23 R CA -0.420 55.524 56.100 -0.260 0.000 0.993 23 R CB 1.029 31.078 30.300 -0.418 0.000 1.084 23 R HN 0.563 nan 8.270 nan 0.000 0.487 24 I N 1.328 121.869 120.570 -0.048 0.000 2.147 24 I HA -0.382 3.788 4.170 -0.000 0.000 0.245 24 I C 1.323 177.467 176.117 0.044 0.000 1.059 24 I CA 1.830 63.174 61.300 0.072 0.000 1.320 24 I CB -0.336 37.745 38.000 0.136 0.000 1.021 24 I HN 0.729 nan 8.210 nan 0.000 0.415 25 D N -0.308 120.080 120.400 -0.020 0.000 2.368 25 D HA 0.174 4.814 4.640 -0.000 0.000 0.218 25 D C 1.375 177.644 176.300 -0.051 0.000 1.112 25 D CA 0.533 54.519 54.000 -0.025 0.000 0.834 25 D CB 0.306 41.089 40.800 -0.029 0.000 0.953 25 D HN 0.419 nan 8.370 nan 0.000 0.505 26 G N 0.479 109.229 108.800 -0.083 0.000 2.267 26 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.257 26 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.257 26 G C 0.571 175.390 174.900 -0.135 0.000 0.998 26 G CA 0.054 45.096 45.100 -0.095 0.000 0.620 26 G HN 0.485 nan 8.290 nan 0.000 0.529 27 R N 0.750 121.161 120.500 -0.148 0.000 2.862 27 R HA 0.367 4.706 4.340 -0.000 0.000 0.267 27 R C 1.262 177.411 176.300 -0.252 0.000 0.995 27 R CA 0.751 56.757 56.100 -0.157 0.000 1.140 27 R CB 0.066 30.277 30.300 -0.148 0.000 1.031 27 R HN 0.440 nan 8.270 nan 0.000 0.459 28 G N 0.345 109.040 108.800 -0.175 0.000 2.420 28 G HA2 0.240 4.200 3.960 -0.000 0.000 0.284 28 G HA3 0.240 4.200 3.960 -0.000 0.000 0.284 28 G C 0.092 174.868 174.900 -0.207 0.000 1.177 28 G CA -0.714 44.288 45.100 -0.164 0.000 0.841 28 G HN 0.562 nan 8.290 nan 0.000 0.527 29 F N 0.116 120.019 119.950 -0.079 0.000 2.411 29 F HA -0.071 4.457 4.527 0.002 0.000 0.299 29 F C 1.998 177.773 175.800 -0.041 0.000 1.077 29 F CA 1.537 59.459 58.000 -0.131 0.000 1.439 29 F CB 0.295 39.118 39.000 -0.295 0.000 1.085 29 F HN 0.496 nan 8.300 nan 0.000 0.564 30 D N -0.579 119.914 120.400 0.154 0.000 2.720 30 D HA 0.027 4.667 4.640 -0.000 0.000 0.285 30 D C -0.166 176.230 176.300 0.159 0.000 1.359 30 D CA -0.045 54.074 54.000 0.198 0.000 0.818 30 D CB -0.337 40.611 40.800 0.246 0.000 1.108 30 D HN 0.411 nan 8.370 nan 0.000 0.474 31 E N 0.746 120.996 120.200 0.083 0.000 2.165 31 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 31 E C -1.000 175.657 176.600 0.094 0.000 0.889 31 E CA -0.663 55.807 56.400 0.116 0.000 0.756 31 E CB 1.001 30.735 29.700 0.055 0.000 1.131 31 E HN -0.182 nan 8.360 nan 0.000 0.411 32 F N 2.458 122.421 119.950 0.023 0.000 2.440 32 F HA 0.270 4.797 4.527 0.000 0.000 0.323 32 F C 1.341 177.143 175.800 0.004 0.000 1.192 32 F CA -0.010 58.002 58.000 0.019 0.000 1.252 32 F CB 0.569 39.586 39.000 0.028 0.000 1.214 32 F HN 0.484 nan 8.300 nan 0.000 0.578 33 R N 0.291 120.899 120.500 0.180 0.000 2.584 33 R HA 0.315 4.655 4.340 -0.000 0.000 0.253 33 R C -0.705 175.658 176.300 0.105 0.000 1.251 33 R CA -0.898 55.259 56.100 0.096 0.000 1.129 33 R CB 0.091 30.424 30.300 0.054 0.000 1.239 33 R HN 0.335 nan 8.270 nan 0.000 0.595 34 K N 0.228 120.662 120.400 0.057 0.000 2.472 34 K HA 0.104 4.424 4.320 -0.000 0.000 0.280 34 K C -0.824 175.801 176.600 0.041 0.000 1.028 34 K CA 0.182 56.492 56.287 0.038 0.000 1.045 34 K CB 0.327 32.838 32.500 0.018 0.000 0.902 34 K HN 0.138 nan 8.250 nan 0.000 0.478 35 V N 3.104 123.029 119.914 0.019 0.000 2.384 35 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 35 V C -0.235 175.833 176.094 -0.043 0.000 1.020 35 V CA -0.645 61.653 62.300 -0.003 0.000 0.850 35 V CB 1.226 33.031 31.823 -0.030 0.000 0.987 35 V HN 0.739 nan 8.190 nan 0.000 0.436 36 E N 4.742 124.918 120.200 -0.040 0.000 2.210 36 E HA 0.667 5.017 4.350 -0.000 0.000 0.266 36 E C -1.465 175.089 176.600 -0.077 0.000 0.883 36 E CA -0.612 55.753 56.400 -0.058 0.000 0.761 36 E CB 1.718 31.398 29.700 -0.033 0.000 1.156 36 E HN 0.652 nan 8.360 nan 0.000 0.412 37 I N 5.246 125.745 120.570 -0.118 0.000 2.436 37 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 37 I C -1.038 175.021 176.117 -0.097 0.000 1.010 37 I CA -0.936 60.284 61.300 -0.133 0.000 1.098 37 I CB 1.462 39.298 38.000 -0.274 0.000 1.266 37 I HN 0.441 nan 8.210 nan 0.000 0.434 38 I N 8.395 128.931 120.570 -0.057 0.000 2.439 38 I HA 0.414 4.584 4.170 -0.000 0.000 0.283 38 I C -2.330 173.773 176.117 -0.023 0.000 1.023 38 I CA -1.775 59.502 61.300 -0.039 0.000 1.100 38 I CB 1.564 39.548 38.000 -0.027 0.000 1.238 38 I HN 0.291 nan 8.210 nan 0.000 0.445 39 P HA 0.319 nan 4.420 nan 0.000 0.278 39 P C -0.622 176.674 177.300 -0.007 0.000 1.266 39 P CA -0.430 62.667 63.100 -0.006 0.000 0.807 39 P CB 0.563 32.261 31.700 -0.002 0.000 1.094 40 N N -1.658 117.040 118.700 -0.003 0.000 2.721 40 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 40 N C 0.759 176.264 175.510 -0.007 0.000 1.072 40 N CA 0.701 53.748 53.050 -0.006 0.000 0.710 40 N CB -2.242 36.239 38.487 -0.009 0.000 0.993 40 N HN 0.099 nan 8.380 nan 0.000 0.547 41 V N -1.329 118.581 119.914 -0.006 0.000 2.591 41 V HA 0.011 4.131 4.120 -0.000 0.000 0.249 41 V C 0.961 177.049 176.094 -0.010 0.000 1.053 41 V CA 1.054 63.350 62.300 -0.008 0.000 1.068 41 V CB -0.112 31.708 31.823 -0.005 0.000 0.689 41 V HN 0.316 nan 8.190 nan 0.000 0.462 42 I N 0.295 120.860 120.570 -0.008 0.000 2.330 42 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 42 I C 1.127 177.238 176.117 -0.009 0.000 1.001 42 I CA -0.067 61.227 61.300 -0.011 0.000 1.193 42 I CB 1.488 39.483 38.000 -0.009 0.000 1.345 42 I HN -0.038 nan 8.210 nan 0.000 0.461 43 E N 4.621 124.814 120.200 -0.012 0.000 2.016 43 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 43 E C 1.483 178.076 176.600 -0.011 0.000 0.985 43 E CA 1.186 57.579 56.400 -0.012 0.000 0.802 43 E CB -0.017 29.675 29.700 -0.013 0.000 0.762 43 E HN 0.460 nan 8.360 nan 0.000 0.448 44 K N 0.841 121.234 120.400 -0.012 0.000 2.442 44 K HA -0.050 4.269 4.320 -0.000 0.000 0.200 44 K C 0.831 177.428 176.600 -0.004 0.000 1.045 44 K CA 0.506 56.787 56.287 -0.011 0.000 0.937 44 K CB -0.105 32.387 32.500 -0.012 0.000 0.757 44 K HN 0.004 nan 8.250 nan 0.000 0.474 45 A N 1.629 124.448 122.820 -0.002 0.000 2.302 45 A HA 0.088 4.408 4.320 -0.000 0.000 0.285 45 A C 0.927 178.511 177.584 -0.001 0.000 1.105 45 A CA -0.589 51.452 52.037 0.007 0.000 0.816 45 A CB 0.492 19.498 19.000 0.010 0.000 1.067 45 A HN 0.183 nan 8.150 nan 0.000 0.489 46 E N 1.043 121.244 120.200 0.001 0.000 2.482 46 E HA 0.133 4.483 4.350 -0.000 0.000 0.196 46 E C 0.649 177.225 176.600 -0.040 0.000 1.047 46 E CA 0.921 57.303 56.400 -0.030 0.000 0.869 46 E CB -0.102 29.569 29.700 -0.048 0.000 0.836 46 E HN 0.769 nan 8.360 nan 0.000 0.520 47 G N 0.528 109.318 108.800 -0.016 0.000 2.733 47 G HA2 0.440 4.399 3.960 -0.000 0.000 0.297 47 G HA3 0.440 4.399 3.960 -0.000 0.000 0.297 47 G C -1.075 173.829 174.900 0.007 0.000 1.452 47 G CA -0.175 44.917 45.100 -0.013 0.000 0.940 47 G HN 0.172 nan 8.290 nan 0.000 0.547 48 S N -0.740 114.965 115.700 0.010 0.000 2.567 48 S HA 0.993 5.463 4.470 -0.000 0.000 0.270 48 S C -0.623 173.989 174.600 0.021 0.000 1.152 48 S CA -0.159 58.051 58.200 0.018 0.000 0.835 48 S CB 1.622 64.829 63.200 0.011 0.000 1.115 48 S HN 2.602 nan 8.310 nan 0.000 0.459 49 A N 0.286 123.122 122.820 0.027 0.000 2.597 49 A HA 0.787 5.107 4.320 -0.000 0.000 0.292 49 A C -2.037 175.563 177.584 0.027 0.000 1.057 49 A CA -0.678 51.374 52.037 0.025 0.000 0.674 49 A CB 1.264 20.288 19.000 0.041 0.000 1.278 49 A HN 1.945 nan 8.150 nan 0.000 0.416 50 L N 1.007 122.240 121.223 0.016 0.000 2.381 50 L HA 0.901 5.241 4.340 -0.000 0.000 0.268 50 L C -1.509 175.367 176.870 0.011 0.000 0.997 50 L CA -0.490 54.361 54.840 0.018 0.000 0.818 50 L CB 2.167 44.232 42.059 0.009 0.000 1.310 50 L HN 0.648 nan 8.230 nan 0.000 0.416 51 V N 3.976 123.903 119.914 0.023 0.000 2.656 51 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 51 V C -0.611 175.497 176.094 0.023 0.000 1.051 51 V CA -0.773 61.537 62.300 0.016 0.000 0.893 51 V CB 2.095 33.938 31.823 0.034 0.000 0.999 51 V HN 0.744 nan 8.190 nan 0.000 0.426 52 K N 3.920 124.328 120.400 0.014 0.000 2.292 52 K HA 0.715 5.034 4.320 -0.000 0.000 0.257 52 K C -1.568 175.052 176.600 0.033 0.000 0.940 52 K CA -0.863 55.437 56.287 0.022 0.000 0.811 52 K CB 2.377 34.883 32.500 0.010 0.000 1.120 52 K HN 0.355 nan 8.250 nan 0.000 0.428 53 L N 2.639 123.893 121.223 0.050 0.000 2.485 53 L HA 0.378 4.718 4.340 -0.000 0.000 0.260 53 L C 0.282 177.188 176.870 0.060 0.000 0.998 53 L CA 0.658 55.545 54.840 0.079 0.000 0.883 53 L CB 0.600 42.729 42.059 0.117 0.000 1.196 53 L HN 0.943 nan 8.230 nan 0.000 0.443 54 G N 4.291 113.120 108.800 0.049 0.000 2.556 54 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.283 54 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.283 54 G C 0.376 175.289 174.900 0.022 0.000 1.177 54 G CA 0.468 45.586 45.100 0.030 0.000 0.978 54 G HN 0.533 nan 8.290 nan 0.000 0.554 55 D N 1.252 121.662 120.400 0.017 0.000 2.339 55 D HA 0.247 4.887 4.640 -0.000 0.000 0.217 55 D C 1.089 177.401 176.300 0.019 0.000 1.050 55 D CA 0.859 54.867 54.000 0.014 0.000 0.856 55 D CB 0.067 40.872 40.800 0.008 0.000 0.922 55 D HN 0.330 nan 8.370 nan 0.000 0.518 56 T N 1.481 116.051 114.554 0.026 0.000 2.832 56 T HA 0.255 4.605 4.350 -0.000 0.000 0.296 56 T C 0.217 174.939 174.700 0.036 0.000 0.968 56 T CA -0.134 61.986 62.100 0.032 0.000 1.107 56 T CB 1.180 70.072 68.868 0.040 0.000 0.916 56 T HN -0.036 nan 8.240 nan 0.000 0.517 57 Q N 1.913 121.735 119.800 0.037 0.000 2.356 57 Q HA 0.718 5.058 4.340 -0.000 0.000 0.270 57 Q C -1.368 174.664 176.000 0.052 0.000 1.058 57 Q CA -0.909 54.918 55.803 0.040 0.000 0.802 57 Q CB 2.749 31.508 28.738 0.035 0.000 1.303 57 Q HN 0.374 nan 8.270 nan 0.000 0.444 58 V N 1.624 121.571 119.914 0.055 0.000 2.932 58 V HA 0.525 4.644 4.120 -0.000 0.000 0.307 58 V C -0.841 175.293 176.094 0.067 0.000 1.147 58 V CA -0.785 61.556 62.300 0.068 0.000 0.951 58 V CB 2.350 34.212 31.823 0.065 0.000 1.031 58 V HN 0.534 nan 8.190 nan 0.000 0.426 59 V N 3.698 123.664 119.914 0.086 0.000 2.735 59 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 59 V C -0.762 175.384 176.094 0.087 0.000 1.061 59 V CA -0.617 61.726 62.300 0.071 0.000 0.913 59 V CB 2.328 34.182 31.823 0.052 0.000 1.005 59 V HN 0.621 nan 8.190 nan 0.000 0.428 60 V N 2.560 122.516 119.914 0.069 0.000 2.638 60 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 60 V C 0.379 176.510 176.094 0.062 0.000 1.052 60 V CA -0.353 61.992 62.300 0.074 0.000 0.885 60 V CB 1.985 33.850 31.823 0.070 0.000 0.999 60 V HN 0.992 nan 8.190 nan 0.000 0.424 61 G N 2.812 111.654 108.800 0.069 0.000 2.415 61 G HA2 0.633 4.593 3.960 -0.000 0.000 0.327 61 G HA3 0.633 4.593 3.960 -0.000 0.000 0.327 61 G C -1.245 173.697 174.900 0.070 0.000 1.182 61 G CA -0.523 44.611 45.100 0.057 0.000 0.924 61 G HN 0.538 nan 8.290 nan 0.000 0.470 62 V N 3.424 123.373 119.914 0.058 0.000 2.409 62 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 62 V C -0.486 175.656 176.094 0.079 0.000 1.020 62 V CA -0.908 61.434 62.300 0.071 0.000 0.848 62 V CB 1.464 33.309 31.823 0.035 0.000 0.990 62 V HN 0.577 nan 8.190 nan 0.000 0.430 63 K N 4.997 125.482 120.400 0.141 0.000 2.221 63 K HA 0.808 5.128 4.320 -0.000 0.000 0.243 63 K C -0.852 175.890 176.600 0.236 0.000 0.968 63 K CA -0.658 55.723 56.287 0.157 0.000 0.846 63 K CB 2.446 35.016 32.500 0.118 0.000 1.141 63 K HN 0.568 nan 8.250 nan 0.000 0.434 64 M N 1.637 121.386 119.600 0.248 0.000 2.421 64 M HA 0.268 4.748 4.480 -0.000 0.000 0.287 64 M C -1.369 175.223 176.300 0.486 0.000 1.183 64 M CA -0.642 54.852 55.300 0.323 0.000 0.916 64 M CB 3.068 35.719 32.600 0.085 0.000 1.701 64 M HN 0.546 nan 8.290 nan 0.000 0.470 65 Q N 1.429 121.501 119.800 0.454 0.000 2.479 65 Q HA 0.588 4.928 4.340 -0.000 0.000 0.276 65 Q C -3.190 172.592 176.000 -0.363 0.000 0.989 65 Q CA -1.881 53.884 55.803 -0.063 0.000 0.864 65 Q CB 2.451 31.185 28.738 -0.007 0.000 1.444 65 Q HN 0.268 nan 8.270 nan 0.000 0.388 66 P HA 0.313 nan 4.420 nan 0.000 0.269 66 P C -0.333 176.715 177.300 -0.421 0.000 1.215 66 P CA 0.497 63.089 63.100 -0.848 0.000 0.780 66 P CB 1.098 32.243 31.700 -0.925 0.000 0.898 67 G N 0.540 109.149 108.800 -0.318 0.000 2.550 67 G HA2 0.316 4.276 3.960 -0.000 0.000 0.293 67 G HA3 0.316 4.276 3.960 -0.000 0.000 0.293 67 G C -1.799 172.995 174.900 -0.175 0.000 1.402 67 G CA -0.553 44.432 45.100 -0.191 0.000 0.784 67 G HN 0.489 nan 8.290 nan 0.000 0.482 68 E N 1.135 121.255 120.200 -0.133 0.000 2.200 68 E HA 0.495 4.845 4.350 -0.000 0.000 0.283 68 E C -1.697 174.808 176.600 -0.159 0.000 1.015 68 E CA -1.632 54.697 56.400 -0.119 0.000 0.819 68 E CB 1.468 31.124 29.700 -0.073 0.000 1.081 68 E HN 0.315 nan 8.360 nan 0.000 0.397 69 P HA -0.029 nan 4.420 nan 0.000 0.277 69 P C -0.825 176.384 177.300 -0.152 0.000 1.276 69 P CA -0.104 62.857 63.100 -0.231 0.000 0.788 69 P CB 0.444 32.063 31.700 -0.135 0.000 1.114 70 Y N 0.350 120.633 120.300 -0.027 0.000 2.465 70 Y HA 0.049 4.599 4.550 -0.000 0.000 0.331 70 Y C -0.459 175.431 175.900 -0.017 0.000 1.102 70 Y CA -1.710 56.377 58.100 -0.021 0.000 1.358 70 Y CB 0.154 38.602 38.460 -0.021 0.000 1.213 70 Y HN 0.371 nan 8.280 nan 0.000 0.525 71 P HA -0.207 nan 4.420 nan 0.000 0.218 71 P C 0.050 177.388 177.300 0.063 0.000 1.146 71 P CA 1.681 64.827 63.100 0.076 0.000 0.820 71 P CB 0.333 32.067 31.700 0.056 0.000 0.778 72 D N -0.022 120.425 120.400 0.078 0.000 2.123 72 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 72 D C 0.873 177.205 176.300 0.054 0.000 0.976 72 D CA 1.463 55.491 54.000 0.046 0.000 0.831 72 D CB -0.816 39.995 40.800 0.020 0.000 0.974 72 D HN 0.281 nan 8.370 nan 0.000 0.469 73 T N -1.461 113.146 114.554 0.089 0.000 3.254 73 T HA 0.284 4.633 4.350 -0.000 0.000 0.385 73 T C -2.006 172.724 174.700 0.049 0.000 1.528 73 T CA -1.736 60.405 62.100 0.069 0.000 1.212 73 T CB 1.519 70.441 68.868 0.089 0.000 1.145 73 T HN -0.101 nan 8.240 nan 0.000 0.631 74 P HA -0.065 nan 4.420 nan 0.000 0.221 74 P C 0.173 177.474 177.300 0.001 0.000 1.145 74 P CA 1.039 64.147 63.100 0.012 0.000 0.795 74 P CB 0.205 31.910 31.700 0.009 0.000 0.775 75 D N 0.320 120.725 120.400 0.008 0.000 2.456 75 D HA 0.217 4.857 4.640 -0.000 0.000 0.287 75 D C -0.209 176.098 176.300 0.011 0.000 1.186 75 D CA -0.612 53.392 54.000 0.006 0.000 0.916 75 D CB 0.027 40.832 40.800 0.008 0.000 1.029 75 D HN 0.188 nan 8.370 nan 0.000 0.498 76 R N -0.022 120.480 120.500 0.004 0.000 2.833 76 R HA 0.565 4.905 4.340 -0.000 0.000 0.259 76 R C -0.346 175.947 176.300 -0.011 0.000 1.047 76 R CA -1.113 54.994 56.100 0.010 0.000 0.916 76 R CB -0.010 30.304 30.300 0.023 0.000 1.259 76 R HN 0.083 nan 8.270 nan 0.000 0.482 77 G N 0.805 109.610 108.800 0.009 0.000 2.651 77 G HA2 0.450 4.409 3.960 -0.000 0.000 0.260 77 G HA3 0.450 4.409 3.960 -0.000 0.000 0.260 77 G C -0.799 174.063 174.900 -0.063 0.000 1.216 77 G CA -0.599 44.502 45.100 0.001 0.000 0.913 77 G HN 0.326 nan 8.290 nan 0.000 0.535 78 V N 0.698 120.546 119.914 -0.109 0.000 2.540 78 V HA 0.435 4.555 4.120 -0.000 0.000 0.302 78 V C -0.222 175.774 176.094 -0.163 0.000 1.035 78 V CA -0.458 61.722 62.300 -0.200 0.000 0.873 78 V CB 1.639 33.219 31.823 -0.405 0.000 0.992 78 V HN 0.564 nan 8.190 nan 0.000 0.428 79 I N 5.788 126.291 120.570 -0.112 0.000 2.411 79 I HA 0.460 4.630 4.170 -0.000 0.000 0.284 79 I C -1.020 175.037 176.117 -0.099 0.000 1.012 79 I CA -0.446 60.791 61.300 -0.105 0.000 1.119 79 I CB 1.690 39.666 38.000 -0.041 0.000 1.261 79 I HN 0.346 nan 8.210 nan 0.000 0.448 80 I N 7.216 127.672 120.570 -0.189 0.000 2.377 80 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 80 I C -0.085 176.018 176.117 -0.023 0.000 0.987 80 I CA -0.882 60.345 61.300 -0.122 0.000 1.185 80 I CB 1.791 39.634 38.000 -0.261 0.000 1.341 80 I HN 0.105 nan 8.210 nan 0.000 0.455 81 V N 6.562 126.493 119.914 0.028 0.000 2.444 81 V HA 0.460 4.580 4.120 -0.000 0.000 0.294 81 V C -0.245 175.892 176.094 0.071 0.000 1.022 81 V CA -0.590 61.744 62.300 0.056 0.000 0.850 81 V CB 1.916 33.763 31.823 0.041 0.000 0.992 81 V HN 0.766 nan 8.190 nan 0.000 0.426 82 N N 1.792 120.546 118.700 0.091 0.000 2.469 82 N HA 0.922 5.662 4.740 -0.000 0.000 0.286 82 N C -0.918 174.629 175.510 0.062 0.000 1.275 82 N CA -0.348 52.751 53.050 0.080 0.000 0.790 82 N CB 2.254 40.803 38.487 0.104 0.000 1.446 82 N HN 0.929 nan 8.380 nan 0.000 0.501 83 A N 0.382 123.225 122.820 0.038 0.000 2.520 83 A HA 0.570 4.889 4.320 -0.000 0.000 0.298 83 A C -1.574 175.994 177.584 -0.026 0.000 1.051 83 A CA -0.554 51.490 52.037 0.011 0.000 0.690 83 A CB 1.270 20.276 19.000 0.011 0.000 1.281 83 A HN 0.602 nan 8.150 nan 0.000 0.402 84 E N 1.246 121.389 120.200 -0.096 0.000 2.216 84 E HA 0.415 4.765 4.350 -0.000 0.000 0.260 84 E C -1.445 175.019 176.600 -0.227 0.000 0.880 84 E CA -0.658 55.645 56.400 -0.162 0.000 0.765 84 E CB 1.716 31.279 29.700 -0.228 0.000 1.174 84 E HN 0.382 nan 8.360 nan 0.000 0.417 85 L N 4.383 125.527 121.223 -0.130 0.000 2.956 85 L HA 0.155 4.494 4.340 -0.000 0.000 0.232 85 L C -0.056 176.764 176.870 -0.084 0.000 1.291 85 L CA -0.165 54.615 54.840 -0.100 0.000 1.122 85 L CB 0.100 42.132 42.059 -0.046 0.000 1.461 85 L HN 0.336 nan 8.230 nan 0.000 0.470 99 D N -0.131 120.272 120.400 0.003 0.000 2.183 99 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 99 D C 1.591 177.896 176.300 0.007 0.000 0.969 99 D CA 1.516 55.519 54.000 0.005 0.000 0.842 99 D CB 0.268 41.072 40.800 0.007 0.000 0.957 99 D HN 0.442 nan 8.370 nan 0.000 0.484 100 E N -0.066 120.139 120.200 0.008 0.000 2.038 100 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 100 E C 1.679 178.286 176.600 0.012 0.000 1.000 100 E CA 1.161 57.568 56.400 0.010 0.000 0.803 100 E CB 0.014 29.721 29.700 0.011 0.000 0.750 100 E HN 0.191 nan 8.360 nan 0.000 0.448 101 N N 0.211 118.918 118.700 0.012 0.000 2.188 101 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 101 N C 1.894 177.411 175.510 0.012 0.000 1.018 101 N CA 1.117 54.175 53.050 0.014 0.000 0.858 101 N CB -0.373 38.122 38.487 0.012 0.000 0.989 101 N HN 0.078 nan 8.380 nan 0.000 0.426 102 S N 0.620 116.324 115.700 0.007 0.000 2.423 102 S HA 0.085 4.555 4.470 -0.000 0.000 0.231 102 S C 1.936 176.544 174.600 0.012 0.000 1.014 102 S CA 0.340 58.542 58.200 0.004 0.000 0.965 102 S CB -0.030 63.167 63.200 -0.005 0.000 0.785 102 S HN 0.190 nan 8.310 nan 0.000 0.495 103 I N 0.704 121.283 120.570 0.014 0.000 2.333 103 I HA -0.044 4.126 4.170 -0.000 0.000 0.246 103 I C 2.598 178.727 176.117 0.019 0.000 1.106 103 I CA 1.051 62.361 61.300 0.018 0.000 1.411 103 I CB -0.280 37.729 38.000 0.016 0.000 1.082 103 I HN 0.355 nan 8.210 nan 0.000 0.420 104 E N 1.186 121.398 120.200 0.019 0.000 2.077 104 E HA -0.259 4.090 4.350 -0.000 0.000 0.193 104 E C 2.332 178.948 176.600 0.026 0.000 0.989 104 E CA 1.150 57.564 56.400 0.022 0.000 0.800 104 E CB 0.009 29.723 29.700 0.023 0.000 0.746 104 E HN 0.417 nan 8.360 nan 0.000 0.452 105 L N 0.152 121.391 121.223 0.026 0.000 2.046 105 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 105 L C 2.379 179.268 176.870 0.032 0.000 1.077 105 L CA 1.537 56.396 54.840 0.031 0.000 0.747 105 L CB -0.282 41.794 42.059 0.027 0.000 0.896 105 L HN 0.169 nan 8.230 nan 0.000 0.432 106 A N -0.001 122.837 122.820 0.029 0.000 1.877 106 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 106 A C 2.306 179.909 177.584 0.031 0.000 1.186 106 A CA 1.656 53.713 52.037 0.033 0.000 0.620 106 A CB -0.563 18.458 19.000 0.034 0.000 0.822 106 A HN 0.460 nan 8.150 nan 0.000 0.443 107 R N -0.620 119.896 120.500 0.027 0.000 2.091 107 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 107 R C 2.086 178.401 176.300 0.024 0.000 1.136 107 R CA 1.486 57.600 56.100 0.023 0.000 0.959 107 R CB -0.680 29.631 30.300 0.018 0.000 0.856 107 R HN 0.414 nan 8.270 nan 0.000 0.437 108 V N 0.594 120.525 119.914 0.028 0.000 2.223 108 V HA -0.250 3.870 4.120 -0.000 0.000 0.244 108 V C 2.446 178.559 176.094 0.031 0.000 1.045 108 V CA 1.857 64.176 62.300 0.032 0.000 1.000 108 V CB -0.538 31.309 31.823 0.039 0.000 0.635 108 V HN 0.109 nan 8.190 nan 0.000 0.445 109 V N 0.700 120.635 119.914 0.035 0.000 2.277 109 V HA -0.418 3.702 4.120 -0.000 0.000 0.253 109 V C 2.300 178.409 176.094 0.025 0.000 1.067 109 V CA 2.731 65.051 62.300 0.034 0.000 1.047 109 V CB -0.880 30.966 31.823 0.039 0.000 0.649 109 V HN 0.783 nan 8.190 nan 0.000 0.447 110 D N -0.371 120.044 120.400 0.025 0.000 2.103 110 D HA -0.245 4.395 4.640 -0.000 0.000 0.190 110 D C 2.298 178.607 176.300 0.015 0.000 0.997 110 D CA 1.925 55.937 54.000 0.021 0.000 0.833 110 D CB -0.147 40.666 40.800 0.022 0.000 0.961 110 D HN 0.358 nan 8.370 nan 0.000 0.447 111 R N -0.376 120.133 120.500 0.016 0.000 2.103 111 R HA -0.057 4.283 4.340 -0.000 0.000 0.242 111 R C 2.546 178.852 176.300 0.010 0.000 1.142 111 R CA 1.413 57.520 56.100 0.013 0.000 0.960 111 R CB -0.673 29.636 30.300 0.015 0.000 0.858 111 R HN 0.321 nan 8.270 nan 0.000 0.439 112 G N 1.161 109.968 108.800 0.011 0.000 2.418 112 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 112 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 112 G C 1.340 176.236 174.900 -0.007 0.000 1.158 112 G CA 0.618 45.720 45.100 0.003 0.000 0.771 112 G HN 0.081 nan 8.290 nan 0.000 0.545 113 I N 0.685 121.252 120.570 -0.005 0.000 2.202 113 I HA -0.081 4.089 4.170 -0.000 0.000 0.242 113 I C 2.662 178.775 176.117 -0.007 0.000 1.091 113 I CA 1.253 62.547 61.300 -0.011 0.000 1.368 113 I CB -0.932 37.065 38.000 -0.005 0.000 1.058 113 I HN 0.223 nan 8.210 nan 0.000 0.410 114 R N 0.905 121.406 120.500 0.001 0.000 2.062 114 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 114 R C 2.130 178.432 176.300 0.003 0.000 1.128 114 R CA 1.230 57.333 56.100 0.005 0.000 0.960 114 R CB 0.078 30.385 30.300 0.012 0.000 0.855 114 R HN 0.206 nan 8.270 nan 0.000 0.432 115 E N 0.423 120.625 120.200 0.002 0.000 2.150 115 E HA -0.107 4.242 4.350 -0.000 0.000 0.193 115 E C 1.874 178.472 176.600 -0.003 0.000 0.985 115 E CA 1.495 57.896 56.400 0.002 0.000 0.814 115 E CB -0.055 29.647 29.700 0.004 0.000 0.752 115 E HN 0.456 nan 8.360 nan 0.000 0.466 116 S N 0.135 115.830 115.700 -0.009 0.000 2.522 116 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 116 S C 0.543 175.133 174.600 -0.016 0.000 0.986 116 S CA 0.278 58.468 58.200 -0.016 0.000 0.929 116 S CB -0.156 63.028 63.200 -0.028 0.000 0.769 116 S HN 0.223 nan 8.310 nan 0.000 0.529 117 E N -0.075 120.118 120.200 -0.011 0.000 2.476 117 E HA -0.241 4.109 4.350 -0.000 0.000 0.251 117 E C 0.892 177.483 176.600 -0.015 0.000 1.130 117 E CA 0.335 56.730 56.400 -0.008 0.000 0.736 117 E CB -1.835 27.862 29.700 -0.004 0.000 1.298 117 E HN 0.753 nan 8.360 nan 0.000 0.400 118 A N -0.129 122.677 122.820 -0.024 0.000 2.125 118 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 118 A C 0.993 178.561 177.584 -0.027 0.000 1.156 118 A CA 1.030 53.047 52.037 -0.034 0.000 0.671 118 A CB 0.516 19.486 19.000 -0.049 0.000 0.794 118 A HN 0.111 nan 8.150 nan 0.000 0.459 119 V N 0.931 120.835 119.914 -0.017 0.000 2.409 119 V HA 0.193 4.313 4.120 -0.000 0.000 0.290 119 V C -0.899 175.196 176.094 0.000 0.000 1.017 119 V CA -0.899 61.394 62.300 -0.012 0.000 0.841 119 V CB 1.576 33.389 31.823 -0.017 0.000 1.003 119 V HN 0.326 nan 8.190 nan 0.000 0.426 120 D N 4.455 124.859 120.400 0.007 0.000 2.482 120 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 120 D C 1.253 177.570 176.300 0.029 0.000 1.242 120 D CA 0.207 54.218 54.000 0.018 0.000 1.097 120 D CB 0.445 41.258 40.800 0.023 0.000 1.109 120 D HN 0.528 nan 8.370 nan 0.000 0.510 121 L N 1.986 123.224 121.223 0.025 0.000 2.351 121 L HA -0.228 4.112 4.340 -0.000 0.000 0.220 121 L C 2.314 179.211 176.870 0.044 0.000 1.127 121 L CA 1.191 56.051 54.840 0.033 0.000 0.786 121 L CB -0.537 41.536 42.059 0.024 0.000 0.914 121 L HN 0.357 nan 8.230 nan 0.000 0.443 122 S N -0.926 114.798 115.700 0.040 0.000 2.481 122 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 122 S C 1.730 176.366 174.600 0.060 0.000 0.996 122 S CA 0.412 58.636 58.200 0.041 0.000 0.942 122 S CB -0.109 63.109 63.200 0.030 0.000 0.768 122 S HN 0.430 nan 8.310 nan 0.000 0.520 123 K N 0.680 121.125 120.400 0.074 0.000 2.426 123 K HA 0.303 4.623 4.320 -0.000 0.000 0.193 123 K C 0.591 177.296 176.600 0.176 0.000 1.028 123 K CA 0.263 56.612 56.287 0.104 0.000 1.047 123 K CB -0.083 32.476 32.500 0.098 0.000 0.821 123 K HN 0.404 nan 8.250 nan 0.000 0.513 124 L N 1.525 122.857 121.223 0.182 0.000 2.848 124 L HA 0.178 4.517 4.340 -0.000 0.000 0.240 124 L C -0.377 176.664 176.870 0.286 0.000 1.232 124 L CA -0.367 54.671 54.840 0.330 0.000 1.031 124 L CB 0.441 42.656 42.059 0.261 0.000 1.338 124 L HN -0.164 nan 8.230 nan 0.000 0.509 125 V N 0.298 120.312 119.914 0.167 0.000 2.481 125 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 125 V C 0.957 177.073 176.094 0.037 0.000 1.042 125 V CA -0.164 62.172 62.300 0.060 0.000 0.928 125 V CB 2.566 34.409 31.823 0.032 0.000 0.986 125 V HN 0.198 nan 8.190 nan 0.000 0.462 126 I N 1.992 122.524 120.570 -0.063 0.000 3.904 126 I HA 0.223 4.393 4.170 -0.000 0.000 0.235 126 I C 0.519 176.599 176.117 -0.061 0.000 1.062 126 I CA 0.178 61.425 61.300 -0.089 0.000 1.574 126 I CB 0.313 38.171 38.000 -0.236 0.000 1.503 126 I HN 0.583 nan 8.210 nan 0.000 0.463 127 E N 2.474 122.625 120.200 -0.082 0.000 2.400 127 E HA 0.151 4.501 4.350 -0.000 0.000 0.232 127 E C -0.729 175.842 176.600 -0.048 0.000 0.988 127 E CA -0.212 56.154 56.400 -0.057 0.000 0.823 127 E CB 0.684 30.346 29.700 -0.063 0.000 1.246 127 E HN 0.180 nan 8.360 nan 0.000 0.441 128 E N 1.349 121.530 120.200 -0.032 0.000 3.601 128 E HA -0.256 4.094 4.350 -0.000 0.000 0.255 128 E C 0.977 177.561 176.600 -0.026 0.000 0.855 128 E CA 1.294 57.679 56.400 -0.024 0.000 0.956 128 E CB -0.153 29.540 29.700 -0.013 0.000 0.892 128 E HN 0.843 nan 8.360 nan 0.000 0.575 129 G N 3.444 112.227 108.800 -0.029 0.000 2.253 129 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.251 129 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.251 129 G C 0.801 175.678 174.900 -0.037 0.000 0.998 129 G CA 0.569 45.654 45.100 -0.026 0.000 0.621 129 G HN 0.587 nan 8.290 nan 0.000 0.524 130 E N 0.102 120.271 120.200 -0.051 0.000 2.357 130 E HA 0.435 4.785 4.350 -0.000 0.000 0.190 130 E C 1.035 177.578 176.600 -0.095 0.000 1.022 130 E CA 0.451 56.813 56.400 -0.063 0.000 1.068 130 E CB 0.236 29.901 29.700 -0.057 0.000 1.465 130 E HN 0.381 nan 8.360 nan 0.000 0.503 131 K N 0.066 120.394 120.400 -0.120 0.000 2.098 131 K HA 0.614 4.934 4.320 -0.000 0.000 0.258 131 K C -1.220 175.259 176.600 -0.202 0.000 0.973 131 K CA -0.649 55.527 56.287 -0.185 0.000 0.898 131 K CB 2.135 34.500 32.500 -0.226 0.000 1.057 131 K HN -0.038 nan 8.250 nan 0.000 0.447 132 V N 1.531 121.287 119.914 -0.264 0.000 3.098 132 V HA 0.156 4.276 4.120 -0.000 0.000 0.294 132 V C -1.676 174.261 176.094 -0.262 0.000 1.351 132 V CA -1.081 61.087 62.300 -0.220 0.000 0.999 132 V CB 1.654 33.403 31.823 -0.124 0.000 1.104 132 V HN 0.770 nan 8.190 nan 0.000 0.438 133 W N 4.126 125.373 121.300 -0.088 0.000 2.368 133 W HA 0.512 5.172 4.660 -0.000 0.000 0.316 133 W C 0.113 176.557 176.519 -0.124 0.000 1.375 133 W CA 0.003 57.290 57.345 -0.096 0.000 1.261 133 W CB 0.504 29.932 29.460 -0.053 0.000 1.298 133 W HN 0.316 nan 8.180 nan 0.000 0.539 134 I N 5.182 125.830 120.570 0.131 0.000 2.307 134 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 134 I C -0.293 175.819 176.117 -0.008 0.000 1.021 134 I CA -0.842 60.426 61.300 -0.054 0.000 1.224 134 I CB 0.559 38.480 38.000 -0.133 0.000 1.376 134 I HN -0.041 nan 8.210 nan 0.000 0.470 135 V N 7.602 127.465 119.914 -0.085 0.000 2.353 135 V HA 0.210 4.330 4.120 -0.000 0.000 0.264 135 V C -0.069 175.963 176.094 -0.102 0.000 1.049 135 V CA -0.215 62.070 62.300 -0.026 0.000 0.896 135 V CB -0.050 31.758 31.823 -0.024 0.000 1.025 135 V HN 0.349 nan 8.190 nan 0.000 0.475 136 F N 3.855 123.829 119.950 0.039 0.000 2.410 136 F HA 0.493 5.020 4.527 -0.000 0.000 0.348 136 F C 0.327 176.147 175.800 0.034 0.000 1.106 136 F CA -0.408 57.615 58.000 0.039 0.000 1.163 136 F CB 1.528 40.555 39.000 0.045 0.000 1.129 136 F HN 0.151 nan 8.300 nan 0.000 0.516 137 V N 3.322 123.351 119.914 0.191 0.000 2.357 137 V HA 0.250 4.370 4.120 -0.000 0.000 0.281 137 V C -1.077 175.095 176.094 0.131 0.000 1.015 137 V CA -0.846 61.531 62.300 0.128 0.000 0.827 137 V CB 1.209 33.075 31.823 0.073 0.000 1.018 137 V HN 0.628 nan 8.190 nan 0.000 0.432 138 D N 4.507 124.985 120.400 0.131 0.000 2.233 138 D HA 0.570 5.210 4.640 -0.000 0.000 0.240 138 D C -0.333 176.030 176.300 0.106 0.000 1.074 138 D CA -0.205 53.866 54.000 0.118 0.000 0.838 138 D CB 2.032 42.906 40.800 0.122 0.000 1.124 138 D HN 0.385 nan 8.370 nan 0.000 0.475 139 I N 2.536 123.159 120.570 0.088 0.000 2.315 139 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 139 I C -0.325 175.837 176.117 0.076 0.000 1.006 139 I CA -0.460 60.888 61.300 0.081 0.000 1.265 139 I CB 0.844 38.877 38.000 0.054 0.000 1.387 139 I HN 0.355 nan 8.210 nan 0.000 0.475 140 H N 6.623 125.714 119.070 0.035 0.000 2.685 140 H HA 0.491 5.047 4.556 -0.000 0.000 0.307 140 H C -0.626 174.718 175.328 0.027 0.000 1.017 140 H CA -0.645 55.420 56.048 0.029 0.000 1.237 140 H CB 1.560 31.337 29.762 0.024 0.000 1.409 140 H HN 0.707 nan 8.280 nan 0.000 0.488 141 A N 5.707 128.508 122.820 -0.031 0.000 2.488 141 A HA 0.189 4.509 4.320 -0.000 0.000 0.249 141 A C 0.767 178.425 177.584 0.123 0.000 1.083 141 A CA -0.210 51.849 52.037 0.036 0.000 0.768 141 A CB 0.223 19.211 19.000 -0.019 0.000 1.017 141 A HN 0.866 nan 8.150 nan 0.000 0.496 142 L N 0.762 122.056 121.223 0.118 0.000 2.388 142 L HA 0.265 4.604 4.340 -0.000 0.000 0.209 142 L C 0.033 176.943 176.870 0.065 0.000 1.061 142 L CA 0.359 55.266 54.840 0.112 0.000 0.834 142 L CB 0.239 42.349 42.059 0.085 0.000 1.029 142 L HN 0.607 nan 8.230 nan 0.000 0.473 143 D N -0.067 120.363 120.400 0.049 0.000 2.763 143 D HA 0.148 4.788 4.640 -0.000 0.000 0.235 143 D C -1.595 174.722 176.300 0.029 0.000 1.334 143 D CA -0.370 53.651 54.000 0.034 0.000 0.950 143 D CB 1.912 42.729 40.800 0.028 0.000 1.433 143 D HN -0.133 nan 8.370 nan 0.000 0.580 144 D N 2.235 122.648 120.400 0.022 0.000 2.428 144 D HA 0.214 4.854 4.640 -0.000 0.000 0.221 144 D C -0.448 175.860 176.300 0.014 0.000 1.123 144 D CA -0.229 53.782 54.000 0.018 0.000 0.869 144 D CB 0.811 41.619 40.800 0.013 0.000 1.032 144 D HN 0.116 nan 8.370 nan 0.000 0.506 145 D N 2.706 123.115 120.400 0.015 0.000 2.696 145 D HA 0.380 5.020 4.640 -0.000 0.000 0.269 145 D C 0.009 176.313 176.300 0.008 0.000 1.319 145 D CA 0.086 54.092 54.000 0.010 0.000 0.826 145 D CB -0.100 40.706 40.800 0.010 0.000 1.086 145 D HN 0.612 nan 8.370 nan 0.000 0.481 146 G N 1.453 110.259 108.800 0.010 0.000 2.788 146 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 146 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 146 G C 0.006 174.914 174.900 0.014 0.000 1.147 146 G CA -0.407 44.696 45.100 0.005 0.000 0.755 146 G HN 0.398 nan 8.290 nan 0.000 0.634 147 N N -0.498 118.211 118.700 0.015 0.000 2.727 147 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 147 N C 1.441 176.984 175.510 0.055 0.000 1.040 147 N CA 0.652 53.721 53.050 0.032 0.000 0.712 147 N CB -0.637 37.862 38.487 0.019 0.000 0.912 147 N HN 0.713 nan 8.380 nan 0.000 0.545 148 L N 0.035 121.285 121.223 0.046 0.000 2.275 148 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 148 L C 2.289 179.196 176.870 0.062 0.000 1.119 148 L CA 0.590 55.460 54.840 0.050 0.000 0.790 148 L CB -0.218 41.862 42.059 0.035 0.000 0.919 148 L HN 0.495 nan 8.230 nan 0.000 0.443 149 L N 0.105 121.367 121.223 0.064 0.000 1.948 149 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 149 L C 2.028 178.956 176.870 0.096 0.000 1.074 149 L CA 2.049 56.933 54.840 0.073 0.000 0.753 149 L CB -0.815 41.286 42.059 0.070 0.000 0.888 149 L HN 0.191 nan 8.230 nan 0.000 0.432 150 D N 0.005 120.484 120.400 0.132 0.000 2.158 150 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 150 D C 2.151 178.541 176.300 0.149 0.000 0.995 150 D CA 1.612 55.719 54.000 0.179 0.000 0.846 150 D CB -0.359 40.640 40.800 0.332 0.000 0.941 150 D HN 0.545 nan 8.370 nan 0.000 0.456 151 A N 0.471 123.371 122.820 0.133 0.000 1.902 151 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 151 A C 2.405 180.044 177.584 0.092 0.000 1.181 151 A CA 1.897 53.998 52.037 0.107 0.000 0.623 151 A CB -0.485 18.569 19.000 0.090 0.000 0.818 151 A HN 0.203 nan 8.150 nan 0.000 0.443 152 S N -0.074 115.676 115.700 0.083 0.000 2.428 152 S HA 0.108 4.578 4.470 -0.000 0.000 0.230 152 S C 2.179 176.824 174.600 0.076 0.000 1.014 152 S CA 0.886 59.131 58.200 0.074 0.000 0.957 152 S CB -0.301 62.936 63.200 0.062 0.000 0.784 152 S HN 0.766 nan 8.310 nan 0.000 0.499 153 A N 1.744 124.612 122.820 0.081 0.000 1.872 153 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 153 A C 2.012 179.649 177.584 0.088 0.000 1.187 153 A CA 0.958 53.037 52.037 0.070 0.000 0.614 153 A CB -0.635 18.406 19.000 0.068 0.000 0.826 153 A HN 0.343 nan 8.150 nan 0.000 0.442 154 L N -0.138 121.161 121.223 0.125 0.000 1.970 154 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 154 L C 3.044 180.041 176.870 0.213 0.000 1.071 154 L CA 2.104 57.076 54.840 0.219 0.000 0.751 154 L CB -1.517 40.651 42.059 0.182 0.000 0.889 154 L HN 0.418 nan 8.230 nan 0.000 0.432 155 A N -0.728 122.171 122.820 0.132 0.000 1.892 155 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 155 A C 2.473 180.118 177.584 0.103 0.000 1.188 155 A CA 2.461 54.561 52.037 0.104 0.000 0.631 155 A CB -1.071 17.975 19.000 0.077 0.000 0.822 155 A HN 0.466 nan 8.150 nan 0.000 0.447 156 A N -0.596 122.276 122.820 0.087 0.000 1.883 156 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 156 A C 2.136 179.754 177.584 0.058 0.000 1.186 156 A CA 1.906 53.982 52.037 0.066 0.000 0.624 156 A CB -0.609 18.423 19.000 0.053 0.000 0.822 156 A HN 0.656 nan 8.150 nan 0.000 0.444 157 I N -0.200 120.404 120.570 0.056 0.000 2.252 157 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 157 I C 2.607 178.772 176.117 0.080 0.000 1.102 157 I CA 1.227 62.531 61.300 0.006 0.000 1.385 157 I CB -0.697 37.233 38.000 -0.118 0.000 1.064 157 I HN 0.297 nan 8.210 nan 0.000 0.414 158 A N 0.608 123.572 122.820 0.240 0.000 1.883 158 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 158 A C 2.528 180.192 177.584 0.133 0.000 1.186 158 A CA 2.180 54.401 52.037 0.307 0.000 0.624 158 A CB -1.445 17.711 19.000 0.260 0.000 0.822 158 A HN 0.536 nan 8.150 nan 0.000 0.444 159 A N -0.503 122.372 122.820 0.091 0.000 1.940 159 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 159 A C 2.170 179.771 177.584 0.029 0.000 1.176 159 A CA 1.583 53.651 52.037 0.052 0.000 0.631 159 A CB -0.566 18.464 19.000 0.049 0.000 0.814 159 A HN 0.495 nan 8.150 nan 0.000 0.446 160 L N -1.500 119.737 121.223 0.023 0.000 2.109 160 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 160 L C 2.733 179.594 176.870 -0.015 0.000 1.086 160 L CA 1.147 55.984 54.840 -0.006 0.000 0.760 160 L CB -0.428 41.623 42.059 -0.014 0.000 0.910 160 L HN 0.391 nan 8.230 nan 0.000 0.437 161 M N -0.513 119.092 119.600 0.008 0.000 2.279 161 M HA -0.133 4.346 4.480 -0.000 0.000 0.264 161 M C 0.715 177.019 176.300 0.008 0.000 1.062 161 M CA 1.265 56.572 55.300 0.012 0.000 1.099 161 M CB -0.160 32.471 32.600 0.052 0.000 1.394 161 M HN 0.244 nan 8.290 nan 0.000 0.426 162 N N 0.266 118.972 118.700 0.010 0.000 2.380 162 N HA 0.124 4.863 4.740 -0.000 0.000 0.255 162 N C -0.574 174.920 175.510 -0.027 0.000 1.158 162 N CA 0.183 53.231 53.050 -0.002 0.000 0.878 162 N CB 0.581 39.075 38.487 0.012 0.000 1.138 162 N HN 0.115 nan 8.380 nan 0.000 0.509 163 T N 0.919 115.442 114.554 -0.051 0.000 2.875 163 T HA 0.204 4.553 4.350 -0.000 0.000 0.284 163 T C 0.264 174.880 174.700 -0.138 0.000 0.995 163 T CA -0.301 61.746 62.100 -0.087 0.000 1.060 163 T CB 2.008 70.817 68.868 -0.099 0.000 0.967 163 T HN 0.021 nan 8.240 nan 0.000 0.476 164 K N 3.318 123.625 120.400 -0.155 0.000 2.425 164 K HA 0.431 4.751 4.320 -0.000 0.000 0.259 164 K C -0.838 175.586 176.600 -0.294 0.000 0.978 164 K CA -0.614 55.553 56.287 -0.199 0.000 0.883 164 K CB 0.871 33.302 32.500 -0.115 0.000 1.110 164 K HN 0.349 nan 8.250 nan 0.000 0.436 165 V N 7.074 126.675 119.914 -0.521 0.000 2.450 165 V HA 0.068 4.188 4.120 -0.000 0.000 0.281 165 V C -1.645 174.200 176.094 -0.415 0.000 1.019 165 V CA -1.030 60.835 62.300 -0.724 0.000 1.062 165 V CB 0.590 31.646 31.823 -1.279 0.000 0.979 165 V HN 0.763 nan 8.190 nan 0.000 0.477 166 P HA 0.154 nan 4.420 nan 0.000 0.226 166 P C 0.697 178.209 177.300 0.353 0.000 1.783 166 P CA 0.075 63.221 63.100 0.075 0.000 0.980 166 P CB 0.586 32.389 31.700 0.171 0.000 1.967 167 A N 2.295 125.292 122.820 0.295 0.000 1.877 167 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 167 A C 2.164 179.967 177.584 0.366 0.000 1.186 167 A CA 1.414 53.755 52.037 0.506 0.000 0.620 167 A CB -0.826 18.452 19.000 0.464 0.000 0.822 167 A HN 0.289 nan 8.150 nan 0.000 0.443 168 E N -0.791 119.535 120.200 0.211 0.000 2.023 168 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 168 E C 2.254 178.890 176.600 0.061 0.000 1.003 168 E CA 1.242 57.714 56.400 0.121 0.000 0.809 168 E CB -0.283 29.458 29.700 0.068 0.000 0.755 168 E HN 0.602 nan 8.360 nan 0.000 0.449 169 R N 0.275 120.759 120.500 -0.028 0.000 2.204 169 R HA -0.198 4.142 4.340 -0.000 0.000 0.253 169 R C 0.968 177.023 176.300 -0.408 0.000 1.172 169 R CA 1.505 57.443 56.100 -0.270 0.000 0.994 169 R CB -0.154 29.868 30.300 -0.462 0.000 0.874 169 R HN 0.136 nan 8.270 nan 0.000 0.462 170 F N 0.083 120.107 119.950 0.123 0.000 2.639 170 F HA 0.243 4.770 4.527 -0.000 0.000 0.302 170 F C -0.185 175.647 175.800 0.053 0.000 1.097 170 F CA -0.306 57.741 58.000 0.077 0.000 1.294 170 F CB 0.598 39.637 39.000 0.065 0.000 1.027 170 F HN 0.027 nan 8.300 nan 0.000 0.550 171 D N -0.652 119.850 120.400 0.171 0.000 3.017 171 D HA -0.171 4.469 4.640 -0.000 0.000 0.220 171 D C 0.788 177.170 176.300 0.136 0.000 1.141 171 D CA 0.446 54.519 54.000 0.121 0.000 0.848 171 D CB -1.422 39.431 40.800 0.088 0.000 1.102 171 D HN 0.131 nan 8.370 nan 0.000 0.427 172 L N -0.360 120.983 121.223 0.200 0.000 2.585 172 L HA 0.414 4.754 4.340 -0.000 0.000 0.226 172 L C 1.557 178.536 176.870 0.180 0.000 1.113 172 L CA 1.146 56.106 54.840 0.200 0.000 0.876 172 L CB -0.107 42.138 42.059 0.311 0.000 1.072 172 L HN 0.356 nan 8.230 nan 0.000 0.468 173 G N 0.379 109.277 108.800 0.162 0.000 2.757 173 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.686 173 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.686 173 G C -0.223 174.765 174.900 0.147 0.000 1.452 173 G CA -0.471 44.703 45.100 0.125 0.000 0.922 173 G HN 0.306 nan 8.290 nan 0.000 0.588 174 E N 0.792 121.059 120.200 0.112 0.000 1.491 174 E HA -0.167 4.183 4.350 -0.000 0.000 0.352 174 E C 0.130 176.853 176.600 0.204 0.000 1.558 174 E CA 1.270 57.741 56.400 0.117 0.000 1.312 174 E CB -0.153 29.591 29.700 0.075 0.000 0.453 174 E HN 0.634 nan 8.360 nan 0.000 0.357 175 D N 1.169 121.674 120.400 0.176 0.000 2.361 175 D HA 0.349 4.989 4.640 -0.000 0.000 0.239 175 D C -0.095 176.372 176.300 0.278 0.000 1.200 175 D CA 0.618 54.731 54.000 0.188 0.000 0.915 175 D CB 0.368 41.202 40.800 0.057 0.000 1.170 175 D HN 0.363 nan 8.370 nan 0.000 0.444 176 Y N -2.415 117.865 120.300 -0.033 0.000 2.656 176 Y HA 0.438 4.988 4.550 -0.000 0.000 0.334 176 Y C -1.378 174.483 175.900 -0.064 0.000 1.179 176 Y CA -1.368 56.710 58.100 -0.036 0.000 1.050 176 Y CB 0.322 38.767 38.460 -0.025 0.000 1.308 176 Y HN 0.154 nan 8.280 nan 0.000 0.456 177 L N 2.488 123.689 121.223 -0.037 0.000 2.436 177 L HA 0.248 4.587 4.340 -0.000 0.000 0.265 177 L C -0.070 176.672 176.870 -0.214 0.000 1.168 177 L CA -0.891 53.868 54.840 -0.136 0.000 0.815 177 L CB 0.844 42.882 42.059 -0.035 0.000 1.109 177 L HN 0.698 nan 8.230 nan 0.000 0.462 178 L N 6.001 127.081 121.223 -0.238 0.000 2.456 178 L HA 0.230 4.570 4.340 -0.000 0.000 0.277 178 L C -1.944 174.878 176.870 -0.081 0.000 1.124 178 L CA -1.185 53.526 54.840 -0.215 0.000 0.880 178 L CB 0.005 41.945 42.059 -0.198 0.000 1.192 178 L HN 0.283 nan 8.230 nan 0.000 0.463 179 P HA 0.020 nan 4.420 nan 0.000 0.265 179 P C -0.934 176.361 177.300 -0.008 0.000 1.222 179 P CA 0.043 63.151 63.100 0.014 0.000 0.767 179 P CB 0.811 32.544 31.700 0.054 0.000 0.801 180 V N 6.192 126.097 119.914 -0.015 0.000 2.417 180 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 180 V C 1.561 177.642 176.094 -0.022 0.000 1.024 180 V CA -0.400 61.885 62.300 -0.025 0.000 0.861 180 V CB 1.439 33.242 31.823 -0.034 0.000 0.985 180 V HN 0.573 nan 8.190 nan 0.000 0.436 181 R N 1.810 122.296 120.500 -0.024 0.000 2.509 181 R HA 0.456 4.796 4.340 -0.000 0.000 0.300 181 R C -0.241 176.039 176.300 -0.034 0.000 0.985 181 R CA -0.303 55.784 56.100 -0.022 0.000 1.092 181 R CB 0.588 30.881 30.300 -0.012 0.000 1.237 181 R HN 0.586 nan 8.270 nan 0.000 0.546 182 D N 0.189 120.558 120.400 -0.052 0.000 2.648 182 D HA 0.204 4.844 4.640 -0.000 0.000 0.244 182 D C -1.707 174.527 176.300 -0.110 0.000 1.244 182 D CA -0.616 53.344 54.000 -0.067 0.000 0.772 182 D CB 2.167 42.937 40.800 -0.052 0.000 1.379 182 D HN 0.102 nan 8.370 nan 0.000 0.428 183 L N 3.109 124.249 121.223 -0.138 0.000 2.408 183 L HA 0.405 4.745 4.340 -0.000 0.000 0.257 183 L C -2.498 174.254 176.870 -0.197 0.000 1.053 183 L CA -1.634 53.067 54.840 -0.231 0.000 0.922 183 L CB 1.623 43.491 42.059 -0.320 0.000 1.261 183 L HN 0.041 nan 8.230 nan 0.000 0.458 184 P HA 0.164 nan 4.420 nan 0.000 0.276 184 P C -1.043 176.192 177.300 -0.107 0.000 1.235 184 P CA -0.039 63.003 63.100 -0.098 0.000 0.772 184 P CB 1.460 33.123 31.700 -0.062 0.000 0.871 185 V N 2.952 122.824 119.914 -0.070 0.000 2.569 185 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 185 V C 0.059 176.157 176.094 0.006 0.000 1.044 185 V CA -0.544 61.730 62.300 -0.043 0.000 0.874 185 V CB 1.961 33.745 31.823 -0.064 0.000 1.002 185 V HN 0.639 nan 8.190 nan 0.000 0.424 186 S N 4.339 120.065 115.700 0.044 0.000 2.578 186 S HA 0.818 5.288 4.470 -0.000 0.000 0.283 186 S C -0.753 173.942 174.600 0.159 0.000 1.195 186 S CA -0.667 57.584 58.200 0.085 0.000 1.050 186 S CB 1.913 65.164 63.200 0.085 0.000 1.012 186 S HN 0.467 nan 8.310 nan 0.000 0.511 187 V N 2.842 122.872 119.914 0.194 0.000 2.409 187 V HA 0.434 4.553 4.120 -0.000 0.000 0.290 187 V C -0.211 176.006 176.094 0.205 0.000 1.017 187 V CA -0.516 61.986 62.300 0.336 0.000 0.841 187 V CB 1.485 33.498 31.823 0.317 0.000 1.003 187 V HN 1.074 nan 8.190 nan 0.000 0.426 188 T N 3.628 118.282 114.554 0.167 0.000 2.829 188 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 188 T C -0.052 174.657 174.700 0.015 0.000 0.990 188 T CA -0.422 61.726 62.100 0.080 0.000 1.028 188 T CB 1.400 70.308 68.868 0.066 0.000 0.951 188 T HN 0.658 nan 8.240 nan 0.000 0.460 189 S N 2.303 118.025 115.700 0.038 0.000 2.542 189 S HA 0.598 5.068 4.470 -0.000 0.000 0.293 189 S C -0.916 173.704 174.600 0.032 0.000 1.089 189 S CA -0.893 57.333 58.200 0.043 0.000 0.961 189 S CB 1.483 64.748 63.200 0.109 0.000 1.062 189 S HN 0.623 nan 8.310 nan 0.000 0.483 190 L N 2.466 123.703 121.223 0.022 0.000 2.307 190 L HA 0.568 4.908 4.340 -0.000 0.000 0.282 190 L C -1.642 175.219 176.870 -0.014 0.000 1.051 190 L CA -0.792 54.032 54.840 -0.028 0.000 0.804 190 L CB 0.733 42.774 42.059 -0.029 0.000 1.197 190 L HN 0.585 nan 8.230 nan 0.000 0.431 191 I N 4.975 125.462 120.570 -0.139 0.000 2.362 191 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 191 I C -0.362 175.665 176.117 -0.151 0.000 0.994 191 I CA -0.239 60.994 61.300 -0.112 0.000 1.158 191 I CB 1.786 39.697 38.000 -0.149 0.000 1.315 191 I HN 0.140 nan 8.210 nan 0.000 0.451 192 V N 6.797 126.685 119.914 -0.043 0.000 2.305 192 V HA 0.745 4.865 4.120 -0.000 0.000 0.275 192 V C 0.815 176.908 176.094 -0.002 0.000 1.020 192 V CA 0.119 62.399 62.300 -0.033 0.000 0.811 192 V CB 0.124 31.937 31.823 -0.017 0.000 1.031 192 V HN 1.076 nan 8.190 nan 0.000 0.439 193 G N 5.185 113.998 108.800 0.020 0.000 2.609 193 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.288 193 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.288 193 G C 0.760 175.697 174.900 0.060 0.000 1.211 193 G CA 0.643 45.766 45.100 0.038 0.000 0.963 193 G HN 0.896 nan 8.290 nan 0.000 0.541 194 N N 0.985 119.708 118.700 0.038 0.000 2.197 194 N HA 0.152 4.892 4.740 -0.000 0.000 0.201 194 N C 0.437 175.980 175.510 0.055 0.000 1.148 194 N CA 0.534 53.619 53.050 0.057 0.000 0.883 194 N CB 0.537 39.045 38.487 0.035 0.000 1.012 194 N HN 0.574 nan 8.380 nan 0.000 0.507 195 K N 0.944 121.338 120.400 -0.010 0.000 2.144 195 K HA 0.254 4.574 4.320 -0.000 0.000 0.270 195 K C -0.855 175.747 176.600 0.004 0.000 1.005 195 K CA -0.491 55.730 56.287 -0.110 0.000 0.932 195 K CB 0.570 32.932 32.500 -0.230 0.000 1.021 195 K HN 0.235 nan 8.250 nan 0.000 0.462 196 Y N -0.361 119.909 120.300 -0.051 0.000 2.425 196 Y HA 0.678 5.227 4.550 -0.001 0.000 0.344 196 Y C -1.414 174.563 175.900 0.129 0.000 0.969 196 Y CA -1.641 56.474 58.100 0.025 0.000 1.052 196 Y CB 0.850 39.328 38.460 0.031 0.000 1.215 196 Y HN 0.170 nan 8.280 nan 0.000 0.451 197 L N 5.135 126.488 121.223 0.217 0.000 2.318 197 L HA 0.459 4.799 4.340 -0.000 0.000 0.277 197 L C -0.408 176.525 176.870 0.106 0.000 1.008 197 L CA -0.832 54.113 54.840 0.175 0.000 0.846 197 L CB 1.357 43.475 42.059 0.098 0.000 1.220 197 L HN 0.649 nan 8.230 nan 0.000 0.423 198 V N 2.514 122.490 119.914 0.103 0.000 2.715 198 V HA 0.099 4.219 4.120 -0.000 0.000 0.299 198 V C 0.649 176.553 176.094 -0.316 0.000 1.054 198 V CA -0.137 62.129 62.300 -0.058 0.000 1.077 198 V CB 0.784 32.605 31.823 -0.002 0.000 0.972 198 V HN 0.901 nan 8.190 nan 0.000 0.484 199 D N 3.118 123.201 120.400 -0.528 0.000 2.803 199 D HA -0.126 4.514 4.640 -0.000 0.000 0.233 199 D C -1.995 174.142 176.300 -0.272 0.000 1.182 199 D CA 0.101 53.737 54.000 -0.606 0.000 0.726 199 D CB -0.151 39.956 40.800 -1.154 0.000 0.987 199 D HN 0.474 nan 8.370 nan 0.000 0.412 200 P HA 0.090 nan 4.420 nan 0.000 0.268 200 P C -0.009 177.252 177.300 -0.065 0.000 1.205 200 P CA -0.268 62.779 63.100 -0.088 0.000 0.771 200 P CB 1.072 32.739 31.700 -0.055 0.000 0.858 201 S N 2.509 118.179 115.700 -0.049 0.000 2.672 201 S HA 0.240 4.709 4.470 -0.000 0.000 0.276 201 S C 1.349 175.939 174.600 -0.017 0.000 1.207 201 S CA -0.775 57.408 58.200 -0.029 0.000 1.002 201 S CB 1.262 64.447 63.200 -0.026 0.000 0.998 201 S HN 0.452 nan 8.310 nan 0.000 0.542 202 R N 0.729 121.224 120.500 -0.008 0.000 2.159 202 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 202 R C 1.652 177.951 176.300 -0.002 0.000 1.131 202 R CA 1.992 58.090 56.100 -0.004 0.000 0.982 202 R CB -0.783 29.517 30.300 -0.000 0.000 0.868 202 R HN 0.958 nan 8.270 nan 0.000 0.453 203 E N 0.047 120.246 120.200 -0.001 0.000 2.299 203 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 203 E C 1.106 177.716 176.600 0.016 0.000 0.998 203 E CA 0.569 56.973 56.400 0.007 0.000 0.851 203 E CB 0.219 29.924 29.700 0.007 0.000 0.795 203 E HN 0.466 nan 8.360 nan 0.000 0.492 204 E N -0.254 119.949 120.200 0.006 0.000 2.318 204 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 204 E C 1.516 178.115 176.600 -0.002 0.000 0.998 204 E CA 0.256 56.659 56.400 0.004 0.000 0.859 204 E CB 0.179 29.871 29.700 -0.013 0.000 0.812 204 E HN 0.296 nan 8.360 nan 0.000 0.492 205 M N 0.892 120.488 119.600 -0.006 0.000 2.686 205 M HA -0.030 4.449 4.480 -0.000 0.000 0.246 205 M C 2.006 178.303 176.300 -0.004 0.000 1.096 205 M CA 0.820 56.113 55.300 -0.010 0.000 1.076 205 M CB -0.675 31.920 32.600 -0.009 0.000 1.504 205 M HN 0.025 nan 8.290 nan 0.000 0.524 206 S N -0.756 114.946 115.700 0.004 0.000 2.515 206 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 206 S C 1.728 176.333 174.600 0.008 0.000 0.987 206 S CA 0.320 58.526 58.200 0.009 0.000 0.936 206 S CB -0.613 62.598 63.200 0.018 0.000 0.766 206 S HN 0.281 nan 8.310 nan 0.000 0.528 207 V N 1.225 121.140 119.914 0.002 0.000 2.379 207 V HA 0.344 4.464 4.120 -0.000 0.000 0.245 207 V C 1.449 177.537 176.094 -0.011 0.000 1.044 207 V CA 1.182 63.480 62.300 -0.003 0.000 1.036 207 V CB -1.082 30.735 31.823 -0.011 0.000 0.664 207 V HN 0.849 nan 8.190 nan 0.000 0.453 208 G N 0.131 108.919 108.800 -0.020 0.000 2.358 208 G HA2 0.236 4.195 3.960 -0.000 0.000 0.301 208 G HA3 0.236 4.195 3.960 -0.000 0.000 0.301 208 G C -1.526 173.353 174.900 -0.036 0.000 1.539 208 G CA -0.176 44.911 45.100 -0.022 0.000 0.893 208 G HN 0.153 nan 8.290 nan 0.000 0.636 209 D N 0.745 121.134 120.400 -0.018 0.000 2.870 209 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 209 D C 1.121 177.405 176.300 -0.026 0.000 1.234 209 D CA 0.112 54.104 54.000 -0.014 0.000 0.844 209 D CB -0.283 40.524 40.800 0.011 0.000 1.051 209 D HN 0.562 nan 8.370 nan 0.000 0.469 210 T N -1.212 113.269 114.554 -0.122 0.000 2.811 210 T HA 0.468 4.818 4.350 -0.000 0.000 0.309 210 T C 0.377 174.837 174.700 -0.400 0.000 1.005 210 T CA -0.680 61.213 62.100 -0.345 0.000 0.955 210 T CB 0.919 69.386 68.868 -0.669 0.000 0.970 210 T HN 0.222 nan 8.240 nan 0.000 0.496 211 T N 1.467 115.938 114.554 -0.139 0.000 2.887 211 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 211 T C -1.109 173.674 174.700 0.139 0.000 1.087 211 T CA -1.121 60.961 62.100 -0.030 0.000 1.009 211 T CB 2.105 70.981 68.868 0.013 0.000 1.203 211 T HN 0.585 nan 8.240 nan 0.000 0.518 212 L N 1.072 122.371 121.223 0.128 0.000 2.431 212 L HA 0.705 5.045 4.340 -0.000 0.000 0.266 212 L C -1.387 175.556 176.870 0.121 0.000 0.978 212 L CA -0.299 54.641 54.840 0.166 0.000 0.822 212 L CB 2.046 44.229 42.059 0.207 0.000 1.310 212 L HN 1.067 nan 8.230 nan 0.000 0.409 213 T N 6.044 120.670 114.554 0.119 0.000 2.879 213 T HA 0.634 4.984 4.350 -0.000 0.000 0.290 213 T C -0.348 174.416 174.700 0.107 0.000 0.993 213 T CA -0.254 61.908 62.100 0.105 0.000 0.975 213 T CB 1.572 70.494 68.868 0.089 0.000 0.981 213 T HN 0.419 nan 8.240 nan 0.000 0.439 214 I N 2.438 123.070 120.570 0.102 0.000 2.466 214 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 214 I C -0.070 176.090 176.117 0.072 0.000 1.026 214 I CA -0.760 60.594 61.300 0.089 0.000 1.078 214 I CB 2.262 40.307 38.000 0.075 0.000 1.249 214 I HN 0.459 nan 8.210 nan 0.000 0.429 215 T N 3.916 118.503 114.554 0.055 0.000 2.797 215 T HA 0.469 4.819 4.350 -0.000 0.000 0.279 215 T C -0.101 174.611 174.700 0.020 0.000 0.991 215 T CA -0.350 61.772 62.100 0.037 0.000 0.979 215 T CB 1.692 70.579 68.868 0.031 0.000 0.943 215 T HN 0.506 nan 8.240 nan 0.000 0.444 216 T N 2.935 117.492 114.554 0.005 0.000 2.932 216 T HA 0.529 4.879 4.350 -0.000 0.000 0.289 216 T C -0.195 174.489 174.700 -0.026 0.000 1.039 216 T CA -0.909 61.186 62.100 -0.008 0.000 1.024 216 T CB 1.457 70.320 68.868 -0.009 0.000 1.090 216 T HN 0.762 nan 8.240 nan 0.000 0.496 217 D N 0.473 120.857 120.400 -0.028 0.000 2.567 217 D HA 0.291 4.930 4.640 -0.000 0.000 0.275 217 D C 1.221 177.492 176.300 -0.048 0.000 1.195 217 D CA -0.726 53.249 54.000 -0.041 0.000 1.087 217 D CB 0.647 41.428 40.800 -0.031 0.000 1.165 217 D HN 0.403 nan 8.370 nan 0.000 0.609 218 K N -0.624 119.744 120.400 -0.052 0.000 2.032 218 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 218 K C 0.538 177.119 176.600 -0.032 0.000 1.048 218 K CA 1.452 57.709 56.287 -0.049 0.000 0.927 218 K CB -0.183 32.289 32.500 -0.046 0.000 0.712 218 K HN 0.372 nan 8.250 nan 0.000 0.441 219 D N 1.134 121.519 120.400 -0.025 0.000 2.352 219 D HA -0.013 4.627 4.640 -0.000 0.000 0.236 219 D C -0.612 175.679 176.300 -0.016 0.000 1.148 219 D CA 0.409 54.399 54.000 -0.018 0.000 0.844 219 D CB 0.058 40.850 40.800 -0.014 0.000 0.933 219 D HN 0.243 nan 8.370 nan 0.000 0.507 220 D N 0.394 120.783 120.400 -0.018 0.000 2.981 220 D HA -0.138 4.502 4.640 -0.000 0.000 0.223 220 D C -0.355 175.936 176.300 -0.014 0.000 1.151 220 D CA 0.645 54.636 54.000 -0.016 0.000 0.827 220 D CB -1.121 39.671 40.800 -0.013 0.000 1.101 220 D HN 0.244 nan 8.370 nan 0.000 0.426 221 N N -0.374 118.318 118.700 -0.012 0.000 2.492 221 N HA 0.415 5.155 4.740 -0.000 0.000 0.289 221 N C -0.117 175.391 175.510 -0.004 0.000 1.133 221 N CA -0.486 52.559 53.050 -0.008 0.000 0.961 221 N CB 1.351 39.834 38.487 -0.006 0.000 1.186 221 N HN -0.114 nan 8.380 nan 0.000 0.493 222 V N 1.953 121.869 119.914 0.003 0.000 2.427 222 V HA 0.067 4.187 4.120 -0.000 0.000 0.268 222 V C 1.318 177.422 176.094 0.015 0.000 1.046 222 V CA -0.175 62.134 62.300 0.014 0.000 0.970 222 V CB 1.011 32.850 31.823 0.028 0.000 1.001 222 V HN 0.457 nan 8.190 nan 0.000 0.476 223 V N 4.056 123.977 119.914 0.013 0.000 3.307 223 V HA 0.485 4.605 4.120 -0.000 0.000 0.253 223 V C 0.755 176.860 176.094 0.017 0.000 1.149 223 V CA 1.251 63.557 62.300 0.010 0.000 1.112 223 V CB 0.422 32.245 31.823 0.000 0.000 0.777 223 V HN 0.976 nan 8.190 nan 0.000 0.464 224 A N -0.188 122.648 122.820 0.027 0.000 2.590 224 A HA 0.781 5.101 4.320 -0.000 0.000 0.296 224 A C -1.205 176.408 177.584 0.049 0.000 1.050 224 A CA -0.473 51.584 52.037 0.033 0.000 0.697 224 A CB 1.389 20.405 19.000 0.026 0.000 1.277 224 A HN 0.079 nan 8.150 nan 0.000 0.411 225 M N 0.499 120.131 119.600 0.053 0.000 2.593 225 M HA 0.741 5.221 4.480 -0.000 0.000 0.290 225 M C -0.991 175.340 176.300 0.052 0.000 1.244 225 M CA -0.684 54.659 55.300 0.072 0.000 0.857 225 M CB 2.604 35.266 32.600 0.102 0.000 1.738 225 M HN 0.786 nan 8.290 nan 0.000 0.461 226 Q N 2.374 122.211 119.800 0.062 0.000 2.443 226 Q HA 0.345 4.685 4.340 -0.000 0.000 0.241 226 Q C -2.117 173.923 176.000 0.067 0.000 0.880 226 Q CA -0.714 55.117 55.803 0.047 0.000 0.974 226 Q CB 1.462 30.228 28.738 0.047 0.000 1.482 226 Q HN 0.566 nan 8.270 nan 0.000 0.448 227 K N 1.156 121.585 120.400 0.048 0.000 2.307 227 K HA 0.879 5.199 4.320 -0.000 0.000 0.263 227 K C -0.960 175.701 176.600 0.102 0.000 0.973 227 K CA -0.454 55.893 56.287 0.100 0.000 0.846 227 K CB 2.028 34.551 32.500 0.038 0.000 1.100 227 K HN 0.310 nan 8.250 nan 0.000 0.438 228 S N 1.549 117.352 115.700 0.172 0.000 2.536 228 S HA 0.933 5.403 4.470 -0.000 0.000 0.298 228 S C -0.456 174.284 174.600 0.234 0.000 1.083 228 S CA -0.240 58.045 58.200 0.142 0.000 0.995 228 S CB 1.635 64.889 63.200 0.090 0.000 1.058 228 S HN 1.133 nan 8.310 nan 0.000 0.488 229 G N 0.424 109.333 108.800 0.182 0.000 2.459 229 G HA2 0.289 4.249 3.960 -0.000 0.000 0.685 229 G HA3 0.289 4.249 3.960 -0.000 0.000 0.685 229 G C -0.168 174.883 174.900 0.252 0.000 1.303 229 G CA -0.592 44.641 45.100 0.220 0.000 0.907 229 G HN 1.063 nan 8.290 nan 0.000 0.632 230 G N 0.543 109.459 108.800 0.194 0.000 3.064 230 G HA2 0.721 4.681 3.960 -0.000 0.000 0.286 230 G HA3 0.721 4.681 3.960 -0.000 0.000 0.286 230 G C -0.111 174.922 174.900 0.221 0.000 0.834 230 G CA 0.708 45.892 45.100 0.139 0.000 1.856 230 G HN 1.930 nan 8.290 nan 0.000 0.559 231 Y N -0.544 119.756 120.300 0.000 0.000 2.624 231 Y HA 0.649 5.198 4.550 -0.001 0.000 0.334 231 Y C -1.401 174.497 175.900 -0.004 0.000 1.155 231 Y CA -1.816 56.286 58.100 0.002 0.000 1.046 231 Y CB 1.178 39.644 38.460 0.010 0.000 1.316 231 Y HN 0.022 nan 8.280 nan 0.000 0.457 232 L N 4.159 125.319 121.223 -0.106 0.000 2.265 232 L HA 0.395 4.734 4.340 -0.000 0.000 0.288 232 L C -0.408 176.392 176.870 -0.116 0.000 1.058 232 L CA -0.691 54.041 54.840 -0.180 0.000 0.809 232 L CB 1.383 43.410 42.059 -0.053 0.000 1.179 232 L HN 0.643 nan 8.230 nan 0.000 0.429 233 L N 4.030 125.111 121.223 -0.238 0.000 2.281 233 L HA 0.213 4.553 4.340 -0.000 0.000 0.285 233 L C 0.151 177.025 176.870 0.006 0.000 1.074 233 L CA -0.187 54.627 54.840 -0.043 0.000 0.817 233 L CB 1.086 43.071 42.059 -0.124 0.000 1.168 233 L HN 0.628 nan 8.230 nan 0.000 0.434 234 D N 3.773 124.223 120.400 0.083 0.000 2.390 234 D HA -0.074 4.566 4.640 -0.000 0.000 0.249 234 D C 0.796 177.154 176.300 0.096 0.000 1.144 234 D CA 0.116 54.158 54.000 0.071 0.000 0.880 234 D CB 1.437 42.288 40.800 0.084 0.000 1.182 234 D HN 0.690 nan 8.370 nan 0.000 0.451 235 E N 3.853 124.098 120.200 0.075 0.000 2.110 235 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 235 E C 1.729 178.425 176.600 0.160 0.000 0.988 235 E CA 0.909 57.385 56.400 0.126 0.000 0.804 235 E CB 0.144 29.890 29.700 0.077 0.000 0.745 235 E HN 0.493 nan 8.360 nan 0.000 0.458 236 K N 0.824 121.283 120.400 0.099 0.000 2.026 236 K HA -0.183 4.136 4.320 -0.000 0.000 0.208 236 K C 2.351 178.995 176.600 0.073 0.000 1.048 236 K CA 1.387 57.717 56.287 0.072 0.000 0.929 236 K CB -0.305 32.227 32.500 0.052 0.000 0.713 236 K HN 0.304 nan 8.250 nan 0.000 0.439 237 L N 0.578 121.861 121.223 0.100 0.000 2.017 237 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 237 L C 2.384 179.291 176.870 0.061 0.000 1.073 237 L CA 1.406 56.304 54.840 0.097 0.000 0.745 237 L CB -0.445 41.700 42.059 0.144 0.000 0.894 237 L HN 0.241 nan 8.230 nan 0.000 0.432 238 F N 1.479 121.416 119.950 -0.021 0.000 2.043 238 F HA -0.334 4.192 4.527 -0.002 0.000 0.297 238 F C 2.290 178.055 175.800 -0.060 0.000 1.121 238 F CA 2.239 60.215 58.000 -0.040 0.000 1.199 238 F CB -0.736 38.254 39.000 -0.017 0.000 0.968 238 F HN 0.237 nan 8.300 nan 0.000 0.478 239 D N 0.131 120.390 120.400 -0.236 0.000 2.133 239 D HA -0.270 4.370 4.640 -0.000 0.000 0.195 239 D C 2.162 178.293 176.300 -0.282 0.000 0.997 239 D CA 1.813 55.619 54.000 -0.322 0.000 0.840 239 D CB -0.493 40.250 40.800 -0.096 0.000 0.947 239 D HN 0.620 nan 8.370 nan 0.000 0.452 240 E N 0.350 120.440 120.200 -0.184 0.000 2.017 240 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 240 E C 2.171 178.610 176.600 -0.268 0.000 0.997 240 E CA 0.563 56.870 56.400 -0.154 0.000 0.804 240 E CB -0.165 29.499 29.700 -0.060 0.000 0.757 240 E HN 0.057 nan 8.360 nan 0.000 0.448 241 L N 1.312 122.283 121.223 -0.421 0.000 2.265 241 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 241 L C 2.093 178.750 176.870 -0.355 0.000 1.117 241 L CA 1.257 55.771 54.840 -0.542 0.000 0.782 241 L CB -0.514 41.191 42.059 -0.590 0.000 0.914 241 L HN 0.378 nan 8.230 nan 0.000 0.441 242 L N -1.062 119.902 121.223 -0.432 0.000 2.046 242 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 242 L C 1.974 178.712 176.870 -0.220 0.000 1.077 242 L CA 1.961 56.558 54.840 -0.404 0.000 0.747 242 L CB -0.574 41.106 42.059 -0.632 0.000 0.896 242 L HN 0.358 nan 8.230 nan 0.000 0.432 243 D N -0.531 119.755 120.400 -0.189 0.000 2.091 243 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 243 D C 2.282 178.544 176.300 -0.063 0.000 0.980 243 D CA 1.303 55.240 54.000 -0.104 0.000 0.831 243 D CB -0.239 40.513 40.800 -0.080 0.000 0.987 243 D HN 0.190 nan 8.370 nan 0.000 0.460 244 V N 1.494 121.368 119.914 -0.067 0.000 2.233 244 V HA -0.317 3.803 4.120 -0.000 0.000 0.252 244 V C 2.622 178.731 176.094 0.025 0.000 1.063 244 V CA 2.115 64.416 62.300 0.001 0.000 1.032 244 V CB -0.855 30.972 31.823 0.006 0.000 0.645 244 V HN 0.140 nan 8.190 nan 0.000 0.446 245 S N -0.201 115.494 115.700 -0.008 0.000 2.368 245 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 245 S C 1.829 176.452 174.600 0.038 0.000 1.044 245 S CA 2.188 60.414 58.200 0.042 0.000 1.062 245 S CB -0.526 62.682 63.200 0.013 0.000 0.931 245 S HN 0.533 nan 8.310 nan 0.000 0.440 246 I N 1.661 122.230 120.570 -0.002 0.000 2.335 246 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 246 I C 2.369 178.490 176.117 0.007 0.000 1.129 246 I CA 1.269 62.566 61.300 -0.003 0.000 1.402 246 I CB -0.493 37.493 38.000 -0.022 0.000 1.069 246 I HN 0.311 nan 8.210 nan 0.000 0.424 247 N N 0.614 119.324 118.700 0.017 0.000 2.135 247 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 247 N C 1.918 177.451 175.510 0.039 0.000 1.027 247 N CA 1.554 54.620 53.050 0.027 0.000 0.849 247 N CB -0.218 38.290 38.487 0.036 0.000 1.002 247 N HN 0.264 nan 8.380 nan 0.000 0.425 248 C N 0.326 119.671 119.300 0.075 0.000 2.403 248 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 248 C C 2.789 177.771 174.990 -0.015 0.000 1.248 248 C CA 0.772 59.844 59.018 0.091 0.000 1.762 248 C CB -1.654 26.244 27.740 0.264 0.000 2.014 248 C HN 0.599 nan 8.230 nan 0.000 0.486 249 A N 0.745 123.564 122.820 -0.002 0.000 1.865 249 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 249 A C 2.269 179.832 177.584 -0.035 0.000 1.191 249 A CA 1.650 53.666 52.037 -0.035 0.000 0.623 249 A CB -0.572 18.419 19.000 -0.014 0.000 0.826 249 A HN 0.664 nan 8.150 nan 0.000 0.444 250 R N -0.405 120.087 120.500 -0.014 0.000 2.083 250 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 250 R C 2.223 178.521 176.300 -0.002 0.000 1.137 250 R CA 1.783 57.880 56.100 -0.006 0.000 0.951 250 R CB -0.362 29.939 30.300 0.001 0.000 0.851 250 R HN 0.509 nan 8.270 nan 0.000 0.434 251 K N 0.453 120.849 120.400 -0.007 0.000 2.209 251 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 251 K C 2.042 178.622 176.600 -0.033 0.000 1.048 251 K CA 1.002 57.283 56.287 -0.009 0.000 0.940 251 K CB -0.006 32.496 32.500 0.003 0.000 0.729 251 K HN 0.167 nan 8.250 nan 0.000 0.451 252 L N -0.270 120.912 121.223 -0.068 0.000 2.145 252 L HA -0.009 4.331 4.340 -0.000 0.000 0.201 252 L C 2.442 179.370 176.870 0.096 0.000 1.075 252 L CA 0.567 55.363 54.840 -0.073 0.000 0.773 252 L CB -0.222 41.714 42.059 -0.206 0.000 0.936 252 L HN 0.068 nan 8.230 nan 0.000 0.451 253 R N 0.446 120.999 120.500 0.088 0.000 2.303 253 R HA -0.207 4.133 4.340 -0.000 0.000 0.225 253 R C 1.880 178.301 176.300 0.200 0.000 1.114 253 R CA 1.056 57.242 56.100 0.143 0.000 1.007 253 R CB 0.005 30.302 30.300 -0.005 0.000 0.861 253 R HN 0.376 nan 8.270 nan 0.000 0.471 254 E N 0.112 120.384 120.200 0.120 0.000 2.385 254 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 254 E C 0.622 177.260 176.600 0.065 0.000 1.013 254 E CA 0.340 56.789 56.400 0.081 0.000 0.866 254 E CB 0.342 30.062 29.700 0.034 0.000 0.832 254 E HN 0.229 nan 8.360 nan 0.000 0.500 255 K N -0.263 120.161 120.400 0.040 0.000 2.522 255 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 255 K C 0.339 176.778 176.600 -0.268 0.000 1.026 255 K CA 0.173 56.389 56.287 -0.118 0.000 1.119 255 K CB 0.240 32.622 32.500 -0.197 0.000 0.856 255 K HN 0.131 nan 8.250 nan 0.000 0.513 256 F N -0.334 119.598 119.950 -0.030 0.000 2.724 256 F HA 0.132 4.659 4.527 -0.000 0.000 0.306 256 F C 2.037 177.826 175.800 -0.019 0.000 1.100 256 F CA 0.042 58.027 58.000 -0.025 0.000 1.255 256 F CB 0.510 39.494 39.000 -0.027 0.000 1.072 256 F HN -0.189 nan 8.300 nan 0.000 0.589 257 K N 0.189 120.666 120.400 0.129 0.000 2.067 257 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 257 K C 0.690 177.309 176.600 0.031 0.000 1.048 257 K CA 1.144 57.474 56.287 0.071 0.000 0.954 257 K CB 0.189 32.721 32.500 0.053 0.000 0.737 257 K HN -0.083 nan 8.250 nan 0.000 0.444 258 E N 0.000 120.203 120.200 0.005 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 258 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440