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 3e43_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKXX XXXXXXXXXX XXXXPFEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKQND TADILLVKDQ FYELLDVKTR NISKSAFAPN IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.385 174.600 -0.358 0.000 1.055 2 S CA 0.000 58.041 58.200 -0.265 0.000 1.107 2 S CB 0.000 63.232 63.200 0.054 0.000 0.593 3 F N 2.754 122.742 119.950 0.063 0.000 2.754 3 F HA 0.392 4.919 4.527 -0.000 0.000 0.297 3 F C 1.887 177.691 175.800 0.008 0.000 1.122 3 F CA -0.225 57.790 58.000 0.025 0.000 1.400 3 F CB 0.023 39.042 39.000 0.032 0.000 1.117 3 F HN 0.478 nan 8.300 nan 0.000 0.587 4 I N 0.209 120.854 120.570 0.126 0.000 2.277 4 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 4 I C 2.458 178.444 176.117 -0.218 0.000 1.094 4 I CA 1.056 62.349 61.300 -0.012 0.000 1.393 4 I CB -0.689 37.311 38.000 -0.001 0.000 1.078 4 I HN 0.041 nan 8.210 nan 0.000 0.417 5 K N 2.123 122.301 120.400 -0.368 0.000 2.034 5 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 5 K C -0.978 175.546 176.600 -0.126 0.000 1.051 5 K CA 1.933 57.983 56.287 -0.395 0.000 0.931 5 K CB -1.610 30.760 32.500 -0.216 0.000 0.715 5 K HN 0.125 nan 8.250 nan 0.000 0.446 6 P HA -0.025 nan 4.420 nan 0.000 0.236 6 P C 0.217 177.527 177.300 0.017 0.000 1.172 6 P CA 1.040 64.138 63.100 -0.004 0.000 0.759 6 P CB -0.207 31.502 31.700 0.014 0.000 0.843 7 I N -8.453 112.128 120.570 0.017 0.000 4.050 7 I HA 0.260 4.430 4.170 -0.000 0.000 0.328 7 I C 1.370 177.485 176.117 -0.003 0.000 1.439 7 I CA -0.620 60.702 61.300 0.037 0.000 1.099 7 I CB -0.286 37.779 38.000 0.110 0.000 1.469 7 I HN -0.280 nan 8.210 nan 0.000 0.572 8 Y N 2.756 122.950 120.300 -0.176 0.000 2.128 8 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 8 Y C 2.734 178.547 175.900 -0.144 0.000 1.154 8 Y CA 3.150 61.114 58.100 -0.227 0.000 1.149 8 Y CB -0.856 37.405 38.460 -0.333 0.000 0.976 8 Y HN 0.418 nan 8.280 nan 0.000 0.505 9 Q N 0.729 120.344 119.800 -0.309 0.000 2.062 9 Q HA -0.283 4.057 4.340 -0.000 0.000 0.209 9 Q C 1.779 177.608 176.000 -0.286 0.000 0.996 9 Q CA 2.454 58.048 55.803 -0.348 0.000 0.859 9 Q CB -1.579 27.075 28.738 -0.140 0.000 0.920 9 Q HN 0.733 nan 8.270 nan 0.000 0.415 10 D N 0.378 120.681 120.400 -0.161 0.000 2.156 10 D HA -0.168 4.472 4.640 -0.000 0.000 0.190 10 D C 1.808 177.945 176.300 -0.272 0.000 0.998 10 D CA 1.726 55.665 54.000 -0.102 0.000 0.842 10 D CB -0.422 40.420 40.800 0.069 0.000 0.974 10 D HN 0.561 nan 8.370 nan 0.000 0.447 11 I N 0.667 120.973 120.570 -0.439 0.000 2.113 11 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 11 I C 2.303 178.167 176.117 -0.421 0.000 1.057 11 I CA 1.218 62.129 61.300 -0.648 0.000 1.314 11 I CB -0.394 37.346 38.000 -0.433 0.000 1.022 11 I HN 0.107 nan 8.210 nan 0.000 0.408 12 N N 0.564 119.005 118.700 -0.432 0.000 2.137 12 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 12 N C 1.901 177.278 175.510 -0.222 0.000 1.017 12 N CA 1.959 54.793 53.050 -0.360 0.000 0.859 12 N CB -0.036 38.103 38.487 -0.579 0.000 1.002 12 N HN 0.297 nan 8.380 nan 0.000 0.428 13 S N 0.652 116.226 115.700 -0.210 0.000 2.356 13 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 13 S C 1.576 176.122 174.600 -0.090 0.000 1.032 13 S CA 1.169 59.296 58.200 -0.122 0.000 1.005 13 S CB -0.236 62.910 63.200 -0.091 0.000 0.867 13 S HN 0.516 nan 8.310 nan 0.000 0.449 14 I N -0.478 120.023 120.570 -0.115 0.000 3.688 14 I HA 0.336 4.506 4.170 -0.000 0.000 0.307 14 I C 0.782 176.859 176.117 -0.067 0.000 1.287 14 I CA 0.639 61.903 61.300 -0.061 0.000 1.192 14 I CB -0.503 37.496 38.000 -0.001 0.000 1.043 14 I HN 0.138 nan 8.210 nan 0.000 0.442 15 L N -0.482 120.699 121.223 -0.071 0.000 2.746 15 L HA 0.421 4.761 4.340 -0.000 0.000 0.230 15 L C 0.948 177.820 176.870 0.004 0.000 1.034 15 L CA -0.126 54.695 54.840 -0.031 0.000 0.922 15 L CB 0.495 42.530 42.059 -0.040 0.000 1.496 15 L HN 0.051 nan 8.230 nan 0.000 0.498 16 I N 1.349 121.916 120.570 -0.006 0.000 2.662 16 I HA 0.053 4.223 4.170 -0.000 0.000 0.285 16 I C 1.320 177.448 176.117 0.018 0.000 1.161 16 I CA 1.249 62.558 61.300 0.015 0.000 1.415 16 I CB 0.088 38.089 38.000 0.001 0.000 1.385 16 I HN 0.491 nan 8.210 nan 0.000 0.552 17 G N 2.740 111.560 108.800 0.035 0.000 2.284 17 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 17 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 17 G C 0.427 175.344 174.900 0.028 0.000 1.009 17 G CA 0.101 45.219 45.100 0.030 0.000 0.625 17 G HN 0.867 nan 8.290 nan 0.000 0.501 18 Q N 0.236 120.052 119.800 0.026 0.000 2.700 18 Q HA 0.614 4.954 4.340 -0.000 0.000 0.232 18 Q C 0.611 176.618 176.000 0.011 0.000 1.110 18 Q CA 1.770 57.584 55.803 0.018 0.000 1.026 18 Q CB 0.080 28.829 28.738 0.018 0.000 1.311 18 Q HN 2.135 nan 8.270 nan 0.000 0.583 37 F N 0.835 120.830 119.950 0.074 0.000 2.402 37 F HA 0.751 5.278 4.527 -0.000 0.000 0.355 37 F C 0.193 175.980 175.800 -0.021 0.000 1.123 37 F CA 0.081 58.022 58.000 -0.098 0.000 1.021 37 F CB 0.308 39.044 39.000 -0.440 0.000 1.160 37 F HN 0.807 nan 8.300 nan 0.000 0.451 38 E N 1.922 122.119 120.200 -0.004 0.000 2.152 38 E HA 0.579 4.929 4.350 -0.000 0.000 0.285 38 E C -0.154 176.456 176.600 0.017 0.000 1.043 38 E CA -0.297 56.124 56.400 0.036 0.000 0.839 38 E CB 0.593 30.319 29.700 0.044 0.000 1.069 38 E HN 1.615 nan 8.360 nan 0.000 0.399 39 K N 2.818 123.247 120.400 0.047 0.000 2.183 39 K HA 0.581 4.901 4.320 -0.000 0.000 0.274 39 K C 1.089 177.739 176.600 0.082 0.000 1.009 39 K CA -0.056 56.258 56.287 0.046 0.000 0.888 39 K CB 0.366 32.905 32.500 0.064 0.000 1.078 39 K HN 0.847 nan 8.250 nan 0.000 0.459 40 L N 2.228 123.500 121.223 0.082 0.000 2.085 40 L HA -0.238 4.102 4.340 -0.000 0.000 0.247 40 L C 1.834 178.798 176.870 0.156 0.000 1.096 40 L CA 1.983 56.895 54.840 0.122 0.000 0.845 40 L CB -1.842 40.283 42.059 0.110 0.000 0.930 40 L HN 0.902 nan 8.230 nan 0.000 0.436 41 V N -2.638 117.364 119.914 0.147 0.000 0.413 41 V HA -0.430 3.689 4.120 -0.000 0.000 0.087 41 V C 1.766 177.998 176.094 0.230 0.000 2.753 41 V CA 2.012 64.408 62.300 0.161 0.000 3.809 41 V CB -2.078 29.831 31.823 0.143 0.000 1.090 41 V HN 0.802 nan 8.190 nan 0.000 1.133 42 Y N 1.817 122.173 120.300 0.095 0.000 2.145 42 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 42 Y C 2.407 178.356 175.900 0.082 0.000 1.145 42 Y CA 3.723 61.869 58.100 0.077 0.000 1.148 42 Y CB -0.272 38.218 38.460 0.049 0.000 0.981 42 Y HN 0.437 nan 8.280 nan 0.000 0.507 43 K N 0.739 121.110 120.400 -0.048 0.000 2.015 43 K HA -0.314 4.006 4.320 -0.000 0.000 0.216 43 K C 1.942 178.486 176.600 -0.095 0.000 1.052 43 K CA 2.083 58.286 56.287 -0.139 0.000 0.937 43 K CB -2.060 30.440 32.500 0.001 0.000 0.719 43 K HN 0.642 nan 8.250 nan 0.000 0.446 44 F N 1.119 121.014 119.950 -0.091 0.000 2.069 44 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 44 F C 2.242 177.989 175.800 -0.089 0.000 1.113 44 F CA 1.932 59.891 58.000 -0.068 0.000 1.214 44 F CB -0.141 38.845 39.000 -0.023 0.000 0.978 44 F HN 0.133 nan 8.300 nan 0.000 0.474 45 L N 0.559 121.921 121.223 0.232 0.000 2.081 45 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 45 L C 2.868 179.660 176.870 -0.130 0.000 1.080 45 L CA 1.840 56.746 54.840 0.109 0.000 0.754 45 L CB -1.533 40.622 42.059 0.161 0.000 0.893 45 L HN 0.285 nan 8.230 nan 0.000 0.433 46 K N 0.497 120.743 120.400 -0.257 0.000 2.032 46 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 46 K C 1.830 178.266 176.600 -0.273 0.000 1.048 46 K CA 1.853 57.942 56.287 -0.330 0.000 0.927 46 K CB -0.915 31.293 32.500 -0.486 0.000 0.712 46 K HN 0.513 nan 8.250 nan 0.000 0.441 47 E N 0.330 120.348 120.200 -0.303 0.000 2.017 47 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 47 E C 2.149 178.569 176.600 -0.301 0.000 0.997 47 E CA 1.230 57.452 56.400 -0.296 0.000 0.804 47 E CB -0.172 29.323 29.700 -0.342 0.000 0.757 47 E HN 0.596 nan 8.360 nan 0.000 0.448 48 N N 0.527 118.982 118.700 -0.409 0.000 2.063 48 N HA -0.122 4.618 4.740 -0.000 0.000 0.192 48 N C 1.289 176.684 175.510 -0.192 0.000 1.071 48 N CA 1.225 54.085 53.050 -0.317 0.000 0.858 48 N CB -0.384 37.870 38.487 -0.388 0.000 1.050 48 N HN 0.046 nan 8.380 nan 0.000 0.434 49 L N 2.613 123.744 121.223 -0.153 0.000 2.437 49 L HA 0.199 4.539 4.340 -0.000 0.000 0.243 49 L C 1.886 178.654 176.870 -0.170 0.000 1.346 49 L CA 0.053 54.813 54.840 -0.133 0.000 1.233 49 L CB -1.507 40.493 42.059 -0.097 0.000 1.436 49 L HN 0.327 nan 8.230 nan 0.000 0.416 50 S N -0.161 115.434 115.700 -0.175 0.000 2.353 50 S HA -0.264 4.206 4.470 -0.000 0.000 0.222 50 S C 1.652 176.120 174.600 -0.219 0.000 1.035 50 S CA 1.413 59.499 58.200 -0.190 0.000 1.025 50 S CB -0.586 62.521 63.200 -0.155 0.000 0.902 50 S HN 0.885 nan 8.310 nan 0.000 0.440 51 D N 2.003 122.293 120.400 -0.184 0.000 2.263 51 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 51 D C 1.629 177.762 176.300 -0.279 0.000 0.971 51 D CA 0.756 54.647 54.000 -0.182 0.000 0.867 51 D CB -0.470 40.265 40.800 -0.107 0.000 0.929 51 D HN 0.497 nan 8.370 nan 0.000 0.492 52 L N 0.082 121.127 121.223 -0.297 0.000 2.653 52 L HA 0.197 4.537 4.340 -0.000 0.000 0.231 52 L C 0.873 177.532 176.870 -0.353 0.000 1.153 52 L CA -0.119 54.527 54.840 -0.322 0.000 0.933 52 L CB 0.208 42.054 42.059 -0.354 0.000 1.175 52 L HN -0.013 nan 8.230 nan 0.000 0.473 53 T N -0.556 113.697 114.554 -0.502 0.000 2.876 53 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 53 T C -1.130 173.198 174.700 -0.621 0.000 1.014 53 T CA -0.218 61.669 62.100 -0.355 0.000 0.986 53 T CB 1.541 70.338 68.868 -0.118 0.000 1.021 53 T HN -0.076 nan 8.240 nan 0.000 0.458 54 F N 2.228 122.252 119.950 0.123 0.000 2.608 54 F HA 0.488 5.015 4.527 -0.000 0.000 0.309 54 F C 0.317 176.078 175.800 -0.066 0.000 1.103 54 F CA -1.232 56.826 58.000 0.096 0.000 0.954 54 F CB 2.206 41.265 39.000 0.099 0.000 1.267 54 F HN 0.463 nan 8.300 nan 0.000 0.444 55 K N 1.993 122.349 120.400 -0.073 0.000 3.025 55 K HA 0.142 4.462 4.320 -0.000 0.000 0.260 55 K C 0.741 177.065 176.600 -0.460 0.000 1.023 55 K CA 0.831 56.819 56.287 -0.497 0.000 1.194 55 K CB -0.387 31.606 32.500 -0.844 0.000 1.094 55 K HN 0.654 nan 8.250 nan 0.000 0.460 56 Q N -1.161 118.543 119.800 -0.160 0.000 2.576 56 Q HA -0.415 3.925 4.340 -0.000 0.000 0.198 56 Q C 1.046 177.011 176.000 -0.058 0.000 2.845 56 Q CA 2.641 58.377 55.803 -0.110 0.000 0.325 56 Q CB -1.768 26.876 28.738 -0.157 0.000 0.538 56 Q HN 0.490 nan 8.270 nan 0.000 0.423 57 Y N -0.703 119.608 120.300 0.018 0.000 2.256 57 Y HA 0.134 4.684 4.550 -0.000 0.000 0.288 57 Y C 2.299 178.245 175.900 0.077 0.000 1.155 57 Y CA 2.144 60.253 58.100 0.016 0.000 1.203 57 Y CB -1.365 37.145 38.460 0.085 0.000 0.980 57 Y HN 0.575 nan 8.280 nan 0.000 0.530 58 E N 1.340 121.625 120.200 0.142 0.000 2.171 58 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 58 E C 1.830 178.426 176.600 -0.006 0.000 0.997 58 E CA 1.701 58.236 56.400 0.225 0.000 0.810 58 E CB -1.411 28.429 29.700 0.233 0.000 0.738 58 E HN 0.822 nan 8.360 nan 0.000 0.467 59 Y N 0.637 120.765 120.300 -0.286 0.000 2.163 59 Y HA -0.003 4.547 4.550 -0.000 0.000 0.288 59 Y C 2.227 177.850 175.900 -0.462 0.000 1.136 59 Y CA 1.678 59.393 58.100 -0.642 0.000 1.147 59 Y CB -0.291 37.917 38.460 -0.420 0.000 0.987 59 Y HN 0.200 nan 8.280 nan 0.000 0.509 60 L N 0.118 121.104 121.223 -0.396 0.000 1.970 60 L HA -0.321 4.019 4.340 -0.000 0.000 0.212 60 L C 2.321 178.819 176.870 -0.621 0.000 1.071 60 L CA 1.679 56.119 54.840 -0.666 0.000 0.751 60 L CB -0.940 40.833 42.059 -0.476 0.000 0.889 60 L HN 0.258 nan 8.230 nan 0.000 0.432 61 N N 0.165 118.870 118.700 0.008 0.000 2.049 61 N HA -0.273 4.467 4.740 -0.000 0.000 0.198 61 N C 1.495 176.999 175.510 -0.009 0.000 1.030 61 N CA 2.077 55.287 53.050 0.266 0.000 0.870 61 N CB -0.713 38.040 38.487 0.444 0.000 1.045 61 N HN 0.349 nan 8.380 nan 0.000 0.434 62 D N 0.509 120.804 120.400 -0.175 0.000 2.137 62 D HA -0.151 4.489 4.640 -0.000 0.000 0.189 62 D C 2.015 178.079 176.300 -0.394 0.000 0.998 62 D CA 0.781 54.627 54.000 -0.257 0.000 0.839 62 D CB -0.393 40.129 40.800 -0.463 0.000 0.962 62 D HN 0.081 nan 8.370 nan 0.000 0.446 63 L N -0.364 120.397 121.223 -0.771 0.000 2.089 63 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 63 L C 1.876 178.401 176.870 -0.575 0.000 1.079 63 L CA 1.750 56.086 54.840 -0.839 0.000 0.758 63 L CB -0.735 40.528 42.059 -1.327 0.000 0.891 63 L HN 0.094 nan 8.230 nan 0.000 0.433 64 F N -1.417 118.187 119.950 -0.576 0.000 2.270 64 F HA 0.029 4.556 4.527 -0.000 0.000 0.295 64 F C 2.389 178.030 175.800 -0.265 0.000 1.087 64 F CA 0.851 58.415 58.000 -0.728 0.000 1.365 64 F CB -0.910 36.930 39.000 -1.933 0.000 1.056 64 F HN 0.014 nan 8.300 nan 0.000 0.506 65 M N 0.391 120.085 119.600 0.156 0.000 2.267 65 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 65 M C 2.179 178.559 176.300 0.132 0.000 1.063 65 M CA 1.994 57.466 55.300 0.287 0.000 1.090 65 M CB -0.554 32.194 32.600 0.247 0.000 1.392 65 M HN 0.150 nan 8.290 nan 0.000 0.422 66 K N 0.154 120.573 120.400 0.032 0.000 2.444 66 K HA 0.106 4.426 4.320 -0.000 0.000 0.193 66 K C 0.263 176.871 176.600 0.014 0.000 1.024 66 K CA 0.732 57.026 56.287 0.012 0.000 1.077 66 K CB -0.762 31.719 32.500 -0.032 0.000 0.833 66 K HN 0.558 nan 8.250 nan 0.000 0.517 67 N N 0.109 118.829 118.700 0.032 0.000 2.646 67 N HA 0.163 4.903 4.740 -0.000 0.000 0.303 67 N C -2.434 173.120 175.510 0.073 0.000 1.921 67 N CA -1.139 51.931 53.050 0.034 0.000 0.872 67 N CB 1.731 40.221 38.487 0.004 0.000 1.327 67 N HN 0.043 nan 8.380 nan 0.000 0.492 68 P HA -0.095 nan 4.420 nan 0.000 0.228 68 P C 1.062 178.404 177.300 0.070 0.000 1.151 68 P CA 0.614 63.790 63.100 0.128 0.000 0.770 68 P CB 0.280 32.042 31.700 0.105 0.000 0.786 69 A N -0.226 122.620 122.820 0.044 0.000 2.067 69 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 69 A C 1.226 178.816 177.584 0.010 0.000 1.158 69 A CA 0.654 52.704 52.037 0.022 0.000 0.661 69 A CB -1.022 17.986 19.000 0.014 0.000 0.801 69 A HN 0.377 nan 8.150 nan 0.000 0.452 70 I N -1.656 118.920 120.570 0.010 0.000 2.569 70 I HA 0.725 4.894 4.170 -0.000 0.000 0.296 70 I C -0.579 175.520 176.117 -0.030 0.000 1.028 70 I CA -1.297 59.994 61.300 -0.016 0.000 1.082 70 I CB 1.927 39.912 38.000 -0.026 0.000 1.264 70 I HN 0.274 nan 8.210 nan 0.000 0.429 71 I N 2.587 123.128 120.570 -0.049 0.000 3.457 71 I HA 1.009 5.179 4.170 -0.000 0.000 0.307 71 I C 0.263 176.321 176.117 -0.100 0.000 1.138 71 I CA -0.955 60.307 61.300 -0.063 0.000 0.974 71 I CB 1.621 39.602 38.000 -0.032 0.000 1.324 71 I HN 1.004 nan 8.210 nan 0.000 0.485 72 G N 1.145 109.886 108.800 -0.098 0.000 2.757 72 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 72 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 72 G C -0.141 174.644 174.900 -0.192 0.000 1.452 72 G CA 0.524 45.542 45.100 -0.138 0.000 0.922 72 G HN 1.505 nan 8.290 nan 0.000 0.588 73 H N -1.113 117.828 119.070 -0.215 0.000 2.384 73 H HA 0.194 4.750 4.556 -0.000 0.000 0.300 73 H C 2.132 177.165 175.328 -0.492 0.000 1.057 73 H CA 1.358 57.169 56.048 -0.396 0.000 1.370 73 H CB -0.098 29.369 29.762 -0.491 0.000 1.417 73 H HN 0.642 nan 8.280 nan 0.000 0.527 74 E N 1.242 120.982 120.200 -0.766 0.000 2.085 74 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 74 E C 2.338 178.851 176.600 -0.145 0.000 0.994 74 E CA 1.051 57.233 56.400 -0.362 0.000 0.801 74 E CB -0.223 29.277 29.700 -0.335 0.000 0.743 74 E HN 0.586 nan 8.360 nan 0.000 0.453 75 A N 1.175 123.893 122.820 -0.171 0.000 1.902 75 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 75 A C 2.163 179.739 177.584 -0.013 0.000 1.181 75 A CA 1.433 53.424 52.037 -0.077 0.000 0.623 75 A CB -0.384 18.560 19.000 -0.093 0.000 0.818 75 A HN 0.170 nan 8.150 nan 0.000 0.443 76 R N -2.116 118.373 120.500 -0.019 0.000 2.193 76 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 76 R C 1.492 177.993 176.300 0.335 0.000 1.055 76 R CA 0.722 56.876 56.100 0.090 0.000 0.995 76 R CB -0.184 30.062 30.300 -0.089 0.000 0.893 76 R HN 0.583 nan 8.270 nan 0.000 0.459 77 Y N 0.541 120.936 120.300 0.157 0.000 2.509 77 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 77 Y C 2.082 178.115 175.900 0.221 0.000 1.133 77 Y CA 0.481 58.746 58.100 0.276 0.000 1.283 77 Y CB 0.009 38.603 38.460 0.224 0.000 1.001 77 Y HN -0.193 nan 8.280 nan 0.000 0.555 78 K N -0.013 120.538 120.400 0.252 0.000 2.418 78 K HA 0.131 4.451 4.320 -0.000 0.000 0.195 78 K C 1.945 178.593 176.600 0.080 0.000 1.035 78 K CA 0.153 56.528 56.287 0.146 0.000 1.003 78 K CB -0.482 32.069 32.500 0.086 0.000 0.793 78 K HN 0.391 nan 8.250 nan 0.000 0.494 79 L N -0.702 120.532 121.223 0.017 0.000 2.551 79 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 79 L C 1.541 178.285 176.870 -0.211 0.000 1.153 79 L CA 1.105 55.872 54.840 -0.122 0.000 0.851 79 L CB -0.375 41.560 42.059 -0.206 0.000 0.959 79 L HN 0.259 nan 8.230 nan 0.000 0.451 80 F N -0.028 119.917 119.950 -0.007 0.000 2.416 80 F HA -0.005 4.522 4.527 -0.000 0.000 0.296 80 F C 1.289 177.068 175.800 -0.035 0.000 1.099 80 F CA 0.201 58.167 58.000 -0.057 0.000 1.427 80 F CB -0.255 38.675 39.000 -0.116 0.000 1.079 80 F HN 0.137 nan 8.300 nan 0.000 0.536 81 N N 0.348 119.139 118.700 0.152 0.000 2.686 81 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 81 N C -0.558 174.996 175.510 0.073 0.000 1.082 81 N CA 0.615 53.722 53.050 0.095 0.000 0.725 81 N CB -0.810 37.724 38.487 0.079 0.000 1.009 81 N HN 0.098 nan 8.380 nan 0.000 0.545 82 S N -1.634 114.103 115.700 0.060 0.000 2.614 82 S HA 0.366 4.836 4.470 -0.000 0.000 0.259 82 S C -2.117 172.421 174.600 -0.103 0.000 1.118 82 S CA -1.329 56.852 58.200 -0.032 0.000 1.065 82 S CB 1.278 64.434 63.200 -0.074 0.000 1.121 82 S HN -0.190 nan 8.310 nan 0.000 0.458 83 P HA -0.109 nan 4.420 nan 0.000 0.216 83 P C 1.433 178.617 177.300 -0.193 0.000 1.157 83 P CA 1.655 64.680 63.100 -0.124 0.000 0.880 83 P CB 0.049 31.686 31.700 -0.105 0.000 0.791 84 T N -0.691 113.731 114.554 -0.220 0.000 2.812 84 T HA -0.037 4.313 4.350 -0.000 0.000 0.264 84 T C 1.813 176.252 174.700 -0.435 0.000 1.042 84 T CA 0.946 62.874 62.100 -0.287 0.000 1.140 84 T CB -0.819 67.886 68.868 -0.271 0.000 0.870 84 T HN 0.030 nan 8.240 nan 0.000 0.445 85 L N 0.572 121.492 121.223 -0.505 0.000 2.056 85 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 85 L C 2.426 178.820 176.870 -0.793 0.000 1.078 85 L CA 0.636 55.082 54.840 -0.656 0.000 0.749 85 L CB -0.550 41.147 42.059 -0.602 0.000 0.901 85 L HN 0.220 nan 8.230 nan 0.000 0.433 86 L N -0.353 120.393 121.223 -0.794 0.000 2.064 86 L HA -0.318 4.021 4.340 -0.000 0.000 0.216 86 L C 2.335 178.756 176.870 -0.749 0.000 1.077 86 L CA 2.037 56.251 54.840 -1.044 0.000 0.766 86 L CB -0.700 41.036 42.059 -0.539 0.000 0.890 86 L HN 0.171 nan 8.230 nan 0.000 0.435 87 F N -0.912 118.683 119.950 -0.592 0.000 2.186 87 F HA -0.116 4.410 4.527 -0.000 0.000 0.299 87 F C 1.850 177.399 175.800 -0.419 0.000 1.090 87 F CA 1.727 59.460 58.000 -0.444 0.000 1.307 87 F CB -0.156 38.635 39.000 -0.348 0.000 1.019 87 F HN 0.106 nan 8.300 nan 0.000 0.489 88 L N -0.840 120.013 121.223 -0.617 0.000 2.168 88 L HA -0.037 4.303 4.340 -0.000 0.000 0.203 88 L C 2.133 178.687 176.870 -0.527 0.000 1.078 88 L CA 0.663 55.135 54.840 -0.614 0.000 0.780 88 L CB -0.430 41.353 42.059 -0.460 0.000 0.939 88 L HN 0.088 nan 8.230 nan 0.000 0.451 89 L N -1.827 119.070 121.223 -0.543 0.000 2.253 89 L HA 0.118 4.458 4.340 -0.000 0.000 0.205 89 L C 1.444 178.097 176.870 -0.361 0.000 1.078 89 L CA -0.043 54.563 54.840 -0.390 0.000 0.805 89 L CB -0.134 41.752 42.059 -0.288 0.000 0.963 89 L HN 0.074 nan 8.230 nan 0.000 0.459 90 S N 0.389 115.762 115.700 -0.546 0.000 2.579 90 S HA 0.191 4.661 4.470 -0.000 0.000 0.275 90 S C 0.326 174.773 174.600 -0.255 0.000 1.345 90 S CA -0.552 57.430 58.200 -0.363 0.000 1.031 90 S CB 0.495 63.309 63.200 -0.643 0.000 0.892 90 S HN 0.082 nan 8.310 nan 0.000 0.529 91 R N 1.878 122.314 120.500 -0.106 0.000 2.532 91 R HA 0.385 4.725 4.340 -0.000 0.000 0.272 91 R C 0.917 177.300 176.300 0.138 0.000 1.032 91 R CA -0.364 55.716 56.100 -0.033 0.000 1.089 91 R CB 0.069 30.335 30.300 -0.056 0.000 1.098 91 R HN 0.800 nan 8.270 nan 0.000 0.526 92 G N 1.089 109.958 108.800 0.116 0.000 2.562 92 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.233 92 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.233 92 G C 0.648 175.667 174.900 0.199 0.000 1.266 92 G CA -0.230 44.961 45.100 0.152 0.000 0.852 92 G HN 0.519 nan 8.290 nan 0.000 0.581 93 K N 1.532 121.998 120.400 0.110 0.000 2.097 93 K HA -0.291 4.029 4.320 -0.000 0.000 0.214 93 K C 2.870 179.372 176.600 -0.163 0.000 1.052 93 K CA 1.915 58.064 56.287 -0.231 0.000 0.932 93 K CB -0.228 31.888 32.500 -0.640 0.000 0.716 93 K HN 0.521 nan 8.250 nan 0.000 0.455 94 A N 1.436 124.216 122.820 -0.068 0.000 1.828 94 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 94 A C 2.457 180.088 177.584 0.078 0.000 1.203 94 A CA 2.055 54.088 52.037 -0.007 0.000 0.614 94 A CB -1.174 17.829 19.000 0.006 0.000 0.844 94 A HN 0.355 nan 8.150 nan 0.000 0.445 95 A N -1.025 121.884 122.820 0.149 0.000 1.948 95 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 95 A C 2.278 180.074 177.584 0.354 0.000 1.177 95 A CA 2.555 54.745 52.037 0.255 0.000 0.636 95 A CB -1.444 17.778 19.000 0.370 0.000 0.815 95 A HN 0.522 nan 8.150 nan 0.000 0.449 96 T N -0.492 114.283 114.554 0.367 0.000 2.595 96 T HA -0.190 4.160 4.350 -0.000 0.000 0.264 96 T C 1.830 176.608 174.700 0.130 0.000 1.058 96 T CA 1.684 63.983 62.100 0.332 0.000 1.166 96 T CB -0.391 68.664 68.868 0.312 0.000 0.863 96 T HN 0.653 nan 8.240 nan 0.000 0.415 97 E N 1.442 121.699 120.200 0.095 0.000 2.086 97 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 97 E C 1.463 178.086 176.600 0.038 0.000 1.012 97 E CA 1.406 57.842 56.400 0.060 0.000 0.812 97 E CB -0.221 29.529 29.700 0.084 0.000 0.743 97 E HN 0.308 nan 8.360 nan 0.000 0.453 98 N N -0.536 118.191 118.700 0.045 0.000 2.434 98 N HA 0.034 4.774 4.740 -0.000 0.000 0.196 98 N C -1.147 174.336 175.510 -0.045 0.000 1.183 98 N CA 0.105 53.151 53.050 -0.006 0.000 0.849 98 N CB -0.173 38.309 38.487 -0.009 0.000 0.992 98 N HN 0.267 nan 8.380 nan 0.000 0.460 99 W N 2.124 123.295 121.300 -0.215 0.000 2.322 99 W HA 0.357 5.017 4.660 -0.000 0.000 0.307 99 W C -0.016 176.352 176.519 -0.252 0.000 1.220 99 W CA -0.412 56.736 57.345 -0.328 0.000 1.210 99 W CB 0.526 29.736 29.460 -0.416 0.000 1.223 99 W HN -0.058 nan 8.180 nan 0.000 0.511 100 S N 4.213 119.271 115.700 -1.070 0.000 2.627 100 S HA 0.325 4.795 4.470 -0.000 0.000 0.283 100 S C 0.202 173.915 174.600 -1.478 0.000 1.127 100 S CA -0.599 56.970 58.200 -1.051 0.000 0.863 100 S CB 1.147 64.050 63.200 -0.495 0.000 1.121 100 S HN 0.868 nan 8.310 nan 0.000 0.479 101 I N -1.858 118.127 120.570 -0.975 0.000 3.241 101 I HA 0.220 4.390 4.170 -0.000 0.000 0.280 101 I C 1.337 177.210 176.117 -0.407 0.000 1.320 101 I CA 1.356 62.288 61.300 -0.613 0.000 1.413 101 I CB -0.470 37.380 38.000 -0.249 0.000 1.060 101 I HN 0.797 nan 8.210 nan 0.000 0.500 102 E N 0.939 120.882 120.200 -0.429 0.000 2.539 102 E HA 0.128 4.478 4.350 -0.000 0.000 0.215 102 E C 0.598 177.017 176.600 -0.302 0.000 0.965 102 E CA -0.051 56.180 56.400 -0.282 0.000 1.019 102 E CB 0.092 29.665 29.700 -0.211 0.000 1.059 102 E HN 0.559 nan 8.360 nan 0.000 0.496 103 N N 0.974 119.402 118.700 -0.453 0.000 2.642 103 N HA 0.174 4.914 4.740 -0.000 0.000 0.308 103 N C -0.517 174.667 175.510 -0.544 0.000 1.914 103 N CA -0.103 52.703 53.050 -0.406 0.000 0.893 103 N CB 0.351 38.630 38.487 -0.347 0.000 1.322 103 N HN 0.047 nan 8.380 nan 0.000 0.490 104 L N 0.231 121.185 121.223 -0.449 0.000 2.425 104 L HA 0.309 4.649 4.340 -0.000 0.000 0.225 104 L C 0.245 176.973 176.870 -0.237 0.000 1.222 104 L CA -0.172 54.478 54.840 -0.317 0.000 0.832 104 L CB 0.096 42.145 42.059 -0.017 0.000 1.238 104 L HN 0.083 nan 8.230 nan 0.000 0.533 105 F N -0.605 119.452 119.950 0.179 0.000 2.410 105 F HA 0.413 4.940 4.527 -0.000 0.000 0.348 105 F C 0.858 176.453 175.800 -0.341 0.000 1.106 105 F CA -0.300 57.710 58.000 0.018 0.000 1.163 105 F CB 0.723 39.799 39.000 0.127 0.000 1.129 105 F HN 0.557 nan 8.300 nan 0.000 0.516 106 E N 1.122 121.240 120.200 -0.136 0.000 2.267 106 E HA 0.598 4.948 4.350 -0.000 0.000 0.258 106 E C -0.104 176.285 176.600 -0.352 0.000 1.074 106 E CA -0.400 55.793 56.400 -0.346 0.000 0.915 106 E CB 0.164 29.785 29.700 -0.132 0.000 1.186 106 E HN 0.771 nan 8.360 nan 0.000 0.439 107 E N -0.520 119.544 120.200 -0.227 0.000 2.465 107 E HA 0.487 4.836 4.350 -0.000 0.000 0.260 107 E C 0.156 176.814 176.600 0.096 0.000 0.980 107 E CA 0.245 56.728 56.400 0.138 0.000 0.927 107 E CB -0.450 29.393 29.700 0.239 0.000 0.934 107 E HN 1.093 nan 8.360 nan 0.000 0.459 108 K N 1.749 122.228 120.400 0.131 0.000 2.345 108 K HA 0.428 4.748 4.320 -0.000 0.000 0.255 108 K C 0.903 177.537 176.600 0.057 0.000 0.934 108 K CA -0.011 56.321 56.287 0.075 0.000 0.801 108 K CB 1.068 33.604 32.500 0.061 0.000 1.137 108 K HN 0.792 nan 8.250 nan 0.000 0.424 109 Q N 0.362 120.184 119.800 0.037 0.000 2.084 109 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 109 Q C 1.080 177.082 176.000 0.003 0.000 0.978 109 Q CA 1.846 57.662 55.803 0.022 0.000 0.844 109 Q CB -0.192 28.556 28.738 0.017 0.000 0.898 109 Q HN 0.767 nan 8.270 nan 0.000 0.426 110 N N 1.255 119.952 118.700 -0.005 0.000 2.635 110 N HA -0.064 4.676 4.740 -0.000 0.000 0.191 110 N C -0.631 174.845 175.510 -0.056 0.000 1.155 110 N CA 0.213 53.245 53.050 -0.029 0.000 0.927 110 N CB -0.023 38.446 38.487 -0.031 0.000 0.976 110 N HN 0.351 nan 8.380 nan 0.000 0.448 111 D N 0.279 120.653 120.400 -0.043 0.000 2.458 111 D HA -0.009 4.631 4.640 -0.000 0.000 0.243 111 D C 1.362 177.610 176.300 -0.086 0.000 1.146 111 D CA 0.315 54.272 54.000 -0.072 0.000 0.877 111 D CB 1.114 41.892 40.800 -0.036 0.000 1.176 111 D HN 0.061 nan 8.370 nan 0.000 0.461 112 T N 1.334 115.809 114.554 -0.131 0.000 2.545 112 T HA -0.098 4.252 4.350 -0.000 0.000 0.261 112 T C 0.968 175.611 174.700 -0.095 0.000 1.097 112 T CA 1.249 63.273 62.100 -0.127 0.000 1.189 112 T CB -0.164 68.594 68.868 -0.183 0.000 0.863 112 T HN 0.560 nan 8.240 nan 0.000 0.405 113 A N 1.337 124.091 122.820 -0.111 0.000 2.371 113 A HA 0.338 4.658 4.320 -0.000 0.000 0.257 113 A C 0.869 178.407 177.584 -0.076 0.000 1.089 113 A CA -0.481 51.497 52.037 -0.099 0.000 0.794 113 A CB 0.211 19.150 19.000 -0.102 0.000 1.029 113 A HN 0.305 nan 8.150 nan 0.000 0.488 114 D N 0.084 120.449 120.400 -0.059 0.000 2.213 114 D HA 0.190 4.830 4.640 -0.000 0.000 0.205 114 D C 0.040 176.294 176.300 -0.078 0.000 0.961 114 D CA 1.395 55.365 54.000 -0.050 0.000 0.853 114 D CB 0.065 40.862 40.800 -0.006 0.000 0.967 114 D HN 0.529 nan 8.370 nan 0.000 0.496 115 I N 0.102 120.643 120.570 -0.050 0.000 2.775 115 I HA 0.254 4.424 4.170 -0.000 0.000 0.295 115 I C -1.591 174.532 176.117 0.010 0.000 1.287 115 I CA -1.042 60.243 61.300 -0.025 0.000 1.029 115 I CB 2.958 40.988 38.000 0.049 0.000 1.282 115 I HN -0.301 nan 8.210 nan 0.000 0.426 116 L N 6.462 127.710 121.223 0.042 0.000 2.376 116 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 116 L C -1.804 175.122 176.870 0.094 0.000 0.987 116 L CA -0.329 54.547 54.840 0.060 0.000 0.828 116 L CB 1.450 43.524 42.059 0.025 0.000 1.249 116 L HN 0.374 nan 8.230 nan 0.000 0.409 117 L N 6.130 127.416 121.223 0.104 0.000 2.305 117 L HA 0.703 5.043 4.340 -0.000 0.000 0.284 117 L C -0.394 176.496 176.870 0.033 0.000 1.013 117 L CA -0.331 54.544 54.840 0.059 0.000 0.819 117 L CB 1.688 43.832 42.059 0.141 0.000 1.227 117 L HN 0.442 nan 8.230 nan 0.000 0.417 118 V N 2.675 122.508 119.914 -0.134 0.000 2.769 118 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 118 V C -0.576 175.297 176.094 -0.368 0.000 1.061 118 V CA -0.119 61.995 62.300 -0.309 0.000 0.931 118 V CB 1.621 33.115 31.823 -0.547 0.000 1.010 118 V HN 0.828 nan 8.190 nan 0.000 0.433 119 K N 2.446 122.649 120.400 -0.328 0.000 2.569 119 K HA 0.548 4.868 4.320 -0.000 0.000 0.259 119 K C -0.172 176.405 176.600 -0.039 0.000 0.932 119 K CA 0.076 56.205 56.287 -0.264 0.000 0.833 119 K CB 0.915 33.079 32.500 -0.560 0.000 1.340 119 K HN 0.913 nan 8.250 nan 0.000 0.429 120 D N 1.299 121.685 120.400 -0.022 0.000 2.772 120 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 120 D C 0.747 177.107 176.300 0.099 0.000 1.143 120 D CA 3.116 57.147 54.000 0.051 0.000 0.700 120 D CB -1.249 39.601 40.800 0.083 0.000 1.076 120 D HN 2.098 nan 8.370 nan 0.000 0.430 121 Q N -2.577 117.240 119.800 0.029 0.000 2.468 121 Q HA -0.211 4.129 4.340 -0.000 0.000 0.289 121 Q C -0.481 175.611 176.000 0.153 0.000 1.299 121 Q CA 1.947 57.788 55.803 0.064 0.000 0.838 121 Q CB -2.685 26.146 28.738 0.155 0.000 1.195 121 Q HN 0.558 nan 8.270 nan 0.000 0.456 122 F N -0.375 119.489 119.950 -0.143 0.000 2.556 122 F HA 0.729 5.256 4.527 -0.000 0.000 0.314 122 F C -0.473 175.270 175.800 -0.095 0.000 1.106 122 F CA -1.597 56.434 58.000 0.052 0.000 0.911 122 F CB 1.735 40.849 39.000 0.191 0.000 1.190 122 F HN 0.222 nan 8.300 nan 0.000 0.448 123 Y N 3.132 123.362 120.300 -0.116 0.000 2.364 123 Y HA 0.386 4.935 4.550 -0.000 0.000 0.340 123 Y C -0.375 175.606 175.900 0.135 0.000 0.975 123 Y CA -0.970 57.157 58.100 0.044 0.000 1.089 123 Y CB 1.681 40.095 38.460 -0.076 0.000 1.192 123 Y HN 0.489 nan 8.280 nan 0.000 0.454 124 E N 3.332 123.758 120.200 0.377 0.000 2.129 124 E HA 0.419 4.769 4.350 -0.000 0.000 0.268 124 E C -1.654 175.046 176.600 0.167 0.000 0.900 124 E CA -0.853 55.719 56.400 0.287 0.000 0.755 124 E CB 0.789 30.706 29.700 0.363 0.000 1.117 124 E HN 0.560 nan 8.360 nan 0.000 0.410 125 L N 5.846 127.116 121.223 0.079 0.000 2.315 125 L HA 0.232 4.572 4.340 -0.000 0.000 0.278 125 L C -0.510 176.279 176.870 -0.135 0.000 1.088 125 L CA -0.313 54.511 54.840 -0.026 0.000 0.899 125 L CB 0.551 42.575 42.059 -0.058 0.000 1.277 125 L HN 0.530 nan 8.230 nan 0.000 0.431 126 L N 3.042 124.224 121.223 -0.068 0.000 2.290 126 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 126 L C -0.293 176.497 176.870 -0.133 0.000 1.078 126 L CA 0.350 55.132 54.840 -0.097 0.000 0.815 126 L CB 0.843 42.937 42.059 0.058 0.000 1.162 126 L HN 0.380 nan 8.230 nan 0.000 0.435 127 D N 3.403 123.659 120.400 -0.240 0.000 2.256 127 D HA 0.377 5.017 4.640 -0.000 0.000 0.246 127 D C -1.249 175.103 176.300 0.087 0.000 1.042 127 D CA -0.206 53.751 54.000 -0.071 0.000 0.841 127 D CB 2.064 42.840 40.800 -0.040 0.000 1.223 127 D HN 0.309 nan 8.370 nan 0.000 0.470 128 V N 5.221 125.199 119.914 0.107 0.000 2.293 128 V HA 0.268 4.388 4.120 -0.000 0.000 0.275 128 V C 0.462 176.640 176.094 0.142 0.000 1.021 128 V CA -0.774 61.609 62.300 0.138 0.000 0.815 128 V CB 0.953 32.849 31.823 0.122 0.000 1.025 128 V HN 0.325 nan 8.190 nan 0.000 0.448 129 K N 2.780 123.276 120.400 0.160 0.000 2.087 129 K HA 0.655 4.975 4.320 -0.000 0.000 0.255 129 K C 0.314 177.005 176.600 0.151 0.000 0.988 129 K CA -0.231 56.132 56.287 0.126 0.000 0.915 129 K CB 2.099 34.652 32.500 0.088 0.000 1.043 129 K HN 0.788 nan 8.250 nan 0.000 0.457 130 T N -0.968 113.679 114.554 0.155 0.000 2.907 130 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 130 T C -0.420 174.337 174.700 0.095 0.000 1.043 130 T CA -1.002 61.227 62.100 0.215 0.000 1.003 130 T CB 2.380 71.500 68.868 0.420 0.000 1.084 130 T HN 0.424 nan 8.240 nan 0.000 0.483 131 R N 1.531 121.968 120.500 -0.105 0.000 2.651 131 R HA 0.422 4.762 4.340 -0.000 0.000 0.278 131 R C -1.606 174.170 176.300 -0.875 0.000 1.010 131 R CA -0.672 55.263 56.100 -0.275 0.000 0.896 131 R CB 1.996 32.229 30.300 -0.111 0.000 1.211 131 R HN 0.803 nan 8.270 nan 0.000 0.456 132 N N 4.947 123.166 118.700 -0.802 0.000 2.501 132 N HA 0.125 4.865 4.740 -0.000 0.000 0.245 132 N C 1.190 176.410 175.510 -0.483 0.000 0.974 132 N CA -0.480 51.921 53.050 -1.082 0.000 0.941 132 N CB 0.659 38.626 38.487 -0.867 0.000 1.122 132 N HN 0.553 nan 8.380 nan 0.000 0.507 133 I N 1.095 121.425 120.570 -0.401 0.000 2.700 133 I HA -0.174 3.996 4.170 -0.000 0.000 0.261 133 I C 1.659 177.698 176.117 -0.130 0.000 1.219 133 I CA 0.617 61.794 61.300 -0.206 0.000 1.463 133 I CB -1.380 36.534 38.000 -0.143 0.000 1.092 133 I HN 0.422 nan 8.210 nan 0.000 0.452 134 S N 0.896 116.523 115.700 -0.121 0.000 2.343 134 S HA -0.122 4.348 4.470 -0.000 0.000 0.219 134 S C 1.138 175.718 174.600 -0.034 0.000 1.033 134 S CA 1.137 59.312 58.200 -0.041 0.000 1.014 134 S CB -0.196 63.011 63.200 0.012 0.000 0.915 134 S HN 0.603 nan 8.310 nan 0.000 0.435 135 K N 2.325 122.702 120.400 -0.039 0.000 2.219 135 K HA 0.416 4.736 4.320 -0.000 0.000 0.258 135 K C 0.108 176.698 176.600 -0.016 0.000 1.008 135 K CA -0.498 55.785 56.287 -0.006 0.000 0.928 135 K CB 0.060 32.574 32.500 0.024 0.000 0.983 135 K HN 0.388 nan 8.250 nan 0.000 0.484 136 S N 0.001 115.703 115.700 0.003 0.000 2.576 136 S HA 0.469 4.938 4.470 -0.000 0.000 0.276 136 S C 0.543 175.153 174.600 0.017 0.000 1.339 136 S CA -0.510 57.681 58.200 -0.016 0.000 1.039 136 S CB 0.558 63.738 63.200 -0.033 0.000 0.902 136 S HN 1.237 nan 8.310 nan 0.000 0.516 137 A N 2.259 125.071 122.820 -0.013 0.000 2.566 137 A HA 0.363 4.683 4.320 -0.000 0.000 0.245 137 A C -0.445 177.267 177.584 0.214 0.000 1.056 137 A CA 0.015 52.090 52.037 0.064 0.000 0.757 137 A CB -0.695 18.255 19.000 -0.083 0.000 0.979 137 A HN 0.854 nan 8.150 nan 0.000 0.508 138 F N 2.749 122.847 119.950 0.248 0.000 2.716 138 F HA 0.488 5.015 4.527 -0.000 0.000 0.354 138 F C 0.632 176.391 175.800 -0.068 0.000 1.168 138 F CA -0.876 57.184 58.000 0.100 0.000 1.045 138 F CB 1.072 40.095 39.000 0.039 0.000 1.311 138 F HN 0.816 nan 8.300 nan 0.000 0.477 139 A N 6.991 129.893 122.820 0.137 0.000 2.553 139 A HA 0.271 4.591 4.320 -0.000 0.000 0.258 139 A C -2.512 174.934 177.584 -0.229 0.000 1.069 139 A CA -0.728 51.097 52.037 -0.354 0.000 0.767 139 A CB -0.640 18.282 19.000 -0.130 0.000 0.997 139 A HN 0.409 nan 8.150 nan 0.000 0.512 140 P HA 0.113 nan 4.420 nan 0.000 0.274 140 P C -0.471 176.653 177.300 -0.294 0.000 1.231 140 P CA -0.526 62.407 63.100 -0.277 0.000 0.790 140 P CB 0.479 32.033 31.700 -0.244 0.000 0.951 141 N N 2.017 120.578 118.700 -0.231 0.000 2.447 141 N HA 0.008 4.748 4.740 -0.000 0.000 0.263 141 N C 0.888 176.229 175.510 -0.282 0.000 1.226 141 N CA 0.179 53.096 53.050 -0.221 0.000 0.906 141 N CB 0.012 38.411 38.487 -0.147 0.000 1.060 141 N HN 0.260 nan 8.380 nan 0.000 0.468 142 I N 1.398 121.736 120.570 -0.386 0.000 2.594 142 I HA 0.291 4.461 4.170 -0.000 0.000 0.237 142 I C 1.003 177.003 176.117 -0.194 0.000 1.071 142 I CA 0.719 61.739 61.300 -0.467 0.000 1.427 142 I CB -0.391 37.061 38.000 -0.913 0.000 1.218 142 I HN 0.464 nan 8.210 nan 0.000 0.444 143 I N -0.753 119.726 120.570 -0.152 0.000 3.006 143 I HA 0.199 4.369 4.170 -0.000 0.000 0.306 143 I C -0.157 175.944 176.117 -0.027 0.000 1.250 143 I CA -0.522 60.752 61.300 -0.042 0.000 0.996 143 I CB 2.293 40.303 38.000 0.018 0.000 1.261 143 I HN 0.029 nan 8.210 nan 0.000 0.442 144 S N 4.351 120.059 115.700 0.012 0.000 2.531 144 S HA 0.319 4.789 4.470 -0.000 0.000 0.279 144 S C 1.130 175.803 174.600 0.121 0.000 1.305 144 S CA 0.353 58.585 58.200 0.054 0.000 1.058 144 S CB 1.471 64.728 63.200 0.095 0.000 0.899 144 S HN 0.769 nan 8.310 nan 0.000 0.493 145 A N 5.121 128.017 122.820 0.127 0.000 1.940 145 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 145 A C 1.849 179.759 177.584 0.543 0.000 1.176 145 A CA 1.698 53.926 52.037 0.319 0.000 0.631 145 A CB -1.131 17.886 19.000 0.028 0.000 0.814 145 A HN 1.031 nan 8.150 nan 0.000 0.446 146 Y N 0.672 121.155 120.300 0.304 0.000 2.133 146 Y HA -0.168 4.382 4.550 -0.000 0.000 0.287 146 Y C 2.356 178.318 175.900 0.103 0.000 1.134 146 Y CA 2.079 60.318 58.100 0.231 0.000 1.133 146 Y CB -0.675 37.937 38.460 0.252 0.000 0.987 146 Y HN 0.358 nan 8.280 nan 0.000 0.502 147 K N -0.233 120.235 120.400 0.113 0.000 2.127 147 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 147 K C 2.017 178.659 176.600 0.070 0.000 1.047 147 K CA 1.878 58.208 56.287 0.072 0.000 0.927 147 K CB -0.626 31.930 32.500 0.094 0.000 0.716 147 K HN 0.360 nan 8.250 nan 0.000 0.450 148 L N 0.360 121.629 121.223 0.077 0.000 2.156 148 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 148 L C 2.085 178.989 176.870 0.055 0.000 1.095 148 L CA 1.891 56.756 54.840 0.042 0.000 0.770 148 L CB -0.734 41.296 42.059 -0.048 0.000 0.914 148 L HN 0.263 nan 8.230 nan 0.000 0.439 149 A N -1.126 121.711 122.820 0.028 0.000 1.929 149 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 149 A C 2.162 179.632 177.584 -0.190 0.000 1.176 149 A CA 1.471 53.440 52.037 -0.114 0.000 0.628 149 A CB -0.433 18.050 19.000 -0.861 0.000 0.816 149 A HN 0.603 nan 8.150 nan 0.000 0.444 150 Q N -0.605 119.000 119.800 -0.325 0.000 2.084 150 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 150 Q C 2.171 177.950 176.000 -0.369 0.000 0.978 150 Q CA 1.932 57.465 55.803 -0.450 0.000 0.844 150 Q CB -0.437 27.850 28.738 -0.752 0.000 0.898 150 Q HN 0.706 nan 8.270 nan 0.000 0.426 151 T N 0.509 114.948 114.554 -0.192 0.000 2.622 151 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 151 T C 2.125 176.826 174.700 0.001 0.000 1.047 151 T CA 1.458 63.530 62.100 -0.048 0.000 1.159 151 T CB -0.706 68.243 68.868 0.134 0.000 0.863 151 T HN 0.392 nan 8.240 nan 0.000 0.422 152 C N 1.881 121.224 119.300 0.073 0.000 2.401 152 C HA -0.011 4.449 4.460 -0.000 0.000 0.276 152 C C 3.303 178.320 174.990 0.045 0.000 1.233 152 C CA 0.346 59.440 59.018 0.127 0.000 1.753 152 C CB -1.628 26.276 27.740 0.272 0.000 2.029 152 C HN 0.682 nan 8.230 nan 0.000 0.478 153 A N 0.474 123.280 122.820 -0.023 0.000 1.940 153 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 153 A C 2.185 179.705 177.584 -0.106 0.000 1.176 153 A CA 1.777 53.775 52.037 -0.064 0.000 0.631 153 A CB -0.430 18.500 19.000 -0.117 0.000 0.814 153 A HN 0.729 nan 8.150 nan 0.000 0.446 154 K N -1.124 119.179 120.400 -0.162 0.000 2.167 154 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 154 K C 2.102 178.603 176.600 -0.164 0.000 1.052 154 K CA 1.107 57.282 56.287 -0.186 0.000 0.956 154 K CB -0.243 32.097 32.500 -0.266 0.000 0.735 154 K HN 0.494 nan 8.250 nan 0.000 0.451 155 M N 0.848 120.368 119.600 -0.135 0.000 2.065 155 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 155 M C 2.234 178.279 176.300 -0.425 0.000 1.071 155 M CA 1.783 56.946 55.300 -0.228 0.000 1.109 155 M CB -0.516 31.998 32.600 -0.142 0.000 1.313 155 M HN 0.106 nan 8.290 nan 0.000 0.408 156 I N 0.138 120.570 120.570 -0.230 0.000 2.058 156 I HA -0.356 3.814 4.170 -0.000 0.000 0.235 156 I C 2.030 178.079 176.117 -0.113 0.000 1.053 156 I CA 1.438 62.670 61.300 -0.113 0.000 1.313 156 I CB -0.944 37.111 38.000 0.091 0.000 1.039 156 I HN 0.287 nan 8.210 nan 0.000 0.396 157 D N 1.114 121.470 120.400 -0.073 0.000 2.191 157 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 157 D C 1.330 177.582 176.300 -0.079 0.000 1.007 157 D CA 1.521 55.486 54.000 -0.057 0.000 0.865 157 D CB -0.493 40.267 40.800 -0.067 0.000 0.929 157 D HN 0.388 nan 8.370 nan 0.000 0.447 158 N N 0.166 118.784 118.700 -0.137 0.000 2.320 158 N HA -0.020 4.720 4.740 -0.000 0.000 0.237 158 N C -0.335 175.060 175.510 -0.192 0.000 1.129 158 N CA 0.006 52.978 53.050 -0.129 0.000 0.854 158 N CB 0.800 39.215 38.487 -0.120 0.000 1.083 158 N HN -0.089 nan 8.380 nan 0.000 0.504 159 K N 0.769 121.006 120.400 -0.271 0.000 3.196 159 K HA -0.204 4.116 4.320 -0.000 0.000 0.261 159 K C -0.057 176.264 176.600 -0.465 0.000 0.872 159 K CA 0.807 56.857 56.287 -0.394 0.000 0.645 159 K CB -2.141 30.375 32.500 0.027 0.000 1.433 159 K HN 0.575 nan 8.250 nan 0.000 0.471 160 E N -0.493 119.371 120.200 -0.560 0.000 2.069 160 E HA 0.248 4.598 4.350 -0.000 0.000 0.254 160 E C 0.229 176.627 176.600 -0.338 0.000 1.088 160 E CA -0.314 55.912 56.400 -0.290 0.000 1.017 160 E CB 0.060 29.678 29.700 -0.137 0.000 1.226 160 E HN 0.408 nan 8.360 nan 0.000 0.458 161 F N 0.172 120.121 119.950 -0.002 0.000 2.656 161 F HA 0.116 4.643 4.527 -0.000 0.000 0.291 161 F C 0.856 176.599 175.800 -0.094 0.000 1.122 161 F CA -0.003 57.952 58.000 -0.075 0.000 1.427 161 F CB 0.699 39.673 39.000 -0.043 0.000 1.125 161 F HN 0.109 nan 8.300 nan 0.000 0.583 162 D N 0.730 121.232 120.400 0.170 0.000 2.441 162 D HA 0.290 4.930 4.640 -0.000 0.000 0.287 162 D C 0.593 177.070 176.300 0.295 0.000 1.198 162 D CA 0.244 54.393 54.000 0.248 0.000 0.894 162 D CB 1.111 42.071 40.800 0.266 0.000 1.070 162 D HN 0.227 nan 8.370 nan 0.000 0.499 163 L N 1.087 122.282 121.223 -0.047 0.000 2.753 163 L HA 0.293 4.633 4.340 -0.000 0.000 0.238 163 L C -0.719 175.596 176.870 -0.926 0.000 1.028 163 L CA 0.067 54.750 54.840 -0.261 0.000 0.966 163 L CB 0.756 42.885 42.059 0.116 0.000 1.681 163 L HN 0.116 nan 8.230 nan 0.000 0.511 164 F N -1.449 118.039 119.950 -0.770 0.000 2.631 164 F HA 0.692 5.218 4.527 -0.000 0.000 0.308 164 F C -1.533 174.200 175.800 -0.111 0.000 1.097 164 F CA -1.018 56.685 58.000 -0.494 0.000 0.952 164 F CB 1.181 40.052 39.000 -0.215 0.000 1.307 164 F HN -0.270 nan 8.300 nan 0.000 0.450 165 D N 2.508 122.951 120.400 0.071 0.000 2.457 165 D HA 0.524 5.164 4.640 -0.000 0.000 0.240 165 D C -0.698 175.643 176.300 0.068 0.000 1.041 165 D CA -0.225 53.853 54.000 0.130 0.000 0.861 165 D CB 3.043 43.932 40.800 0.149 0.000 1.394 165 D HN 0.569 nan 8.370 nan 0.000 0.473 166 I N 2.361 122.812 120.570 -0.198 0.000 2.359 166 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 166 I C -0.349 175.469 176.117 -0.497 0.000 1.018 166 I CA -0.718 60.361 61.300 -0.368 0.000 1.173 166 I CB 0.808 38.549 38.000 -0.430 0.000 1.326 166 I HN 0.014 nan 8.210 nan 0.000 0.462 167 N N 5.484 123.885 118.700 -0.498 0.000 2.457 167 N HA 0.629 5.368 4.740 -0.000 0.000 0.290 167 N C -1.168 173.898 175.510 -0.740 0.000 1.232 167 N CA -0.584 52.164 53.050 -0.505 0.000 0.852 167 N CB 1.906 40.228 38.487 -0.274 0.000 1.313 167 N HN 0.308 nan 8.380 nan 0.000 0.522 168 Y N -0.529 119.541 120.300 -0.384 0.000 2.665 168 Y HA 0.655 5.205 4.550 -0.000 0.000 0.336 168 Y C -0.602 175.215 175.900 -0.139 0.000 1.085 168 Y CA -1.016 56.977 58.100 -0.178 0.000 1.096 168 Y CB 1.808 40.223 38.460 -0.075 0.000 1.301 168 Y HN 0.270 nan 8.280 nan 0.000 0.493 169 L N 1.618 122.972 121.223 0.217 0.000 2.487 169 L HA 0.317 4.657 4.340 -0.000 0.000 0.261 169 L C -0.962 176.040 176.870 0.219 0.000 1.223 169 L CA -0.087 54.904 54.840 0.252 0.000 0.883 169 L CB 0.904 43.144 42.059 0.302 0.000 1.065 169 L HN 0.627 nan 8.230 nan 0.000 0.488 170 E N 1.458 121.774 120.200 0.193 0.000 2.417 170 E HA 0.304 4.653 4.350 -0.000 0.000 0.261 170 E C -1.015 175.690 176.600 0.175 0.000 1.000 170 E CA -0.008 56.494 56.400 0.171 0.000 0.919 170 E CB 0.872 30.663 29.700 0.152 0.000 0.955 170 E HN 0.359 nan 8.360 nan 0.000 0.455 171 V N 6.004 126.024 119.914 0.176 0.000 2.357 171 V HA 0.183 4.303 4.120 -0.000 0.000 0.284 171 V C -0.402 175.797 176.094 0.174 0.000 1.018 171 V CA -0.769 61.648 62.300 0.196 0.000 0.841 171 V CB 1.619 33.581 31.823 0.233 0.000 0.991 171 V HN 0.688 nan 8.190 nan 0.000 0.437 172 D N 5.217 125.684 120.400 0.112 0.000 2.229 172 D HA 0.587 5.227 4.640 -0.000 0.000 0.249 172 D C -0.362 175.997 176.300 0.099 0.000 1.027 172 D CA -0.016 53.964 54.000 -0.034 0.000 0.923 172 D CB 2.088 42.864 40.800 -0.041 0.000 1.174 172 D HN 0.663 nan 8.370 nan 0.000 0.443 173 W N -0.187 121.138 121.300 0.041 0.000 2.926 173 W HA 0.411 5.071 4.660 -0.000 0.000 0.361 173 W C -1.431 175.106 176.519 0.031 0.000 1.195 173 W CA -0.894 56.472 57.345 0.034 0.000 1.177 173 W CB 0.938 30.420 29.460 0.036 0.000 1.453 173 W HN 0.392 nan 8.180 nan 0.000 0.571 174 E N 0.881 121.429 120.200 0.581 0.000 2.413 174 E HA 0.605 4.955 4.350 -0.000 0.000 0.277 174 E C -2.250 174.592 176.600 0.404 0.000 0.958 174 E CA -0.959 55.704 56.400 0.438 0.000 0.779 174 E CB 3.025 32.833 29.700 0.179 0.000 1.278 174 E HN 0.343 nan 8.360 nan 0.000 0.456 175 L N 1.588 123.000 121.223 0.316 0.000 2.439 175 L HA 0.452 4.792 4.340 -0.000 0.000 0.261 175 L C -0.964 175.972 176.870 0.110 0.000 1.153 175 L CA -0.129 54.817 54.840 0.177 0.000 0.808 175 L CB 0.684 42.841 42.059 0.163 0.000 1.126 175 L HN 0.581 nan 8.230 nan 0.000 0.460 176 N N 2.603 121.343 118.700 0.067 0.000 2.701 176 N HA 0.367 5.107 4.740 -0.000 0.000 0.258 176 N C 0.349 175.878 175.510 0.032 0.000 1.262 176 N CA 0.476 53.555 53.050 0.049 0.000 0.780 176 N CB 1.479 39.993 38.487 0.045 0.000 1.380 176 N HN 0.873 nan 8.380 nan 0.000 0.548 177 G N 1.811 110.630 108.800 0.032 0.000 4.861 177 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.226 177 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.226 177 G C 0.593 175.504 174.900 0.018 0.000 1.350 177 G CA 1.829 46.943 45.100 0.023 0.000 1.018 177 G HN 0.735 nan 8.290 nan 0.000 0.712 178 E N 0.080 120.287 120.200 0.011 0.000 2.535 178 E HA 0.432 4.782 4.350 -0.000 0.000 0.216 178 E C 0.425 177.018 176.600 -0.012 0.000 0.845 178 E CA 1.231 57.632 56.400 0.001 0.000 1.306 178 E CB 0.334 30.034 29.700 0.000 0.000 1.291 178 E HN 0.984 nan 8.360 nan 0.000 0.635 179 D N -0.398 119.995 120.400 -0.011 0.000 2.457 179 D HA 0.538 5.178 4.640 -0.000 0.000 0.240 179 D C -0.638 175.640 176.300 -0.037 0.000 1.041 179 D CA -0.911 53.070 54.000 -0.032 0.000 0.861 179 D CB 1.584 42.370 40.800 -0.023 0.000 1.394 179 D HN 0.069 nan 8.370 nan 0.000 0.473 180 L N 1.030 122.191 121.223 -0.103 0.000 2.275 180 L HA 0.506 4.845 4.340 -0.000 0.000 0.288 180 L C -0.063 176.762 176.870 -0.075 0.000 1.046 180 L CA -0.940 53.816 54.840 -0.139 0.000 0.805 180 L CB 1.460 43.224 42.059 -0.491 0.000 1.193 180 L HN 0.410 nan 8.230 nan 0.000 0.426 181 V N 3.716 123.666 119.914 0.061 0.000 2.495 181 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 181 V C -0.298 175.911 176.094 0.192 0.000 1.031 181 V CA -0.829 61.523 62.300 0.086 0.000 0.871 181 V CB 1.755 33.623 31.823 0.074 0.000 0.988 181 V HN 0.983 nan 8.190 nan 0.000 0.432 182 C N 6.725 126.121 119.300 0.161 0.000 2.632 182 C HA 0.445 4.905 4.460 -0.000 0.000 0.415 182 C C 1.484 176.562 174.990 0.146 0.000 1.332 182 C CA 0.456 59.601 59.018 0.211 0.000 1.874 182 C CB -0.121 27.709 27.740 0.150 0.000 2.596 182 C HN 1.111 nan 8.230 nan 0.000 0.590 183 V N 3.382 123.383 119.914 0.143 0.000 3.556 183 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 183 V C 0.351 176.482 176.094 0.062 0.000 1.422 183 V CA 0.803 63.155 62.300 0.086 0.000 1.038 183 V CB -1.069 30.798 31.823 0.074 0.000 0.850 183 V HN 1.145 nan 8.190 nan 0.000 0.437 184 S N -0.213 115.532 115.700 0.075 0.000 2.707 184 S HA 0.560 5.030 4.470 -0.000 0.000 0.270 184 S C -0.499 174.160 174.600 0.099 0.000 1.031 184 S CA -0.060 58.180 58.200 0.068 0.000 0.866 184 S CB 1.149 64.381 63.200 0.053 0.000 1.114 184 S HN 1.392 nan 8.310 nan 0.000 0.465 185 T N -1.433 113.196 114.554 0.125 0.000 2.916 185 T HA 0.861 5.210 4.350 -0.000 0.000 0.305 185 T C -0.603 174.265 174.700 0.279 0.000 1.119 185 T CA -0.505 61.711 62.100 0.194 0.000 1.008 185 T CB 1.691 70.686 68.868 0.213 0.000 1.129 185 T HN 0.905 nan 8.240 nan 0.000 0.480 186 S N 1.215 117.066 115.700 0.252 0.000 2.726 186 S HA 0.916 5.386 4.470 -0.000 0.000 0.308 186 S C -1.476 173.226 174.600 0.169 0.000 1.115 186 S CA -0.872 57.452 58.200 0.206 0.000 0.965 186 S CB 1.428 64.699 63.200 0.119 0.000 1.145 186 S HN 0.897 nan 8.310 nan 0.000 0.532 187 F N 0.221 120.044 119.950 -0.211 0.000 2.622 187 F HA 0.656 5.182 4.527 -0.000 0.000 0.318 187 F C -1.113 174.577 175.800 -0.184 0.000 1.135 187 F CA -0.294 57.551 58.000 -0.259 0.000 1.015 187 F CB 0.689 39.311 39.000 -0.631 0.000 1.275 187 F HN 0.841 nan 8.300 nan 0.000 0.457 188 A N 4.252 126.605 122.820 -0.779 0.000 2.566 188 A HA 0.781 5.101 4.320 -0.000 0.000 0.292 188 A C -1.694 175.497 177.584 -0.655 0.000 1.112 188 A CA -0.775 50.942 52.037 -0.533 0.000 0.707 188 A CB 1.891 20.718 19.000 -0.289 0.000 1.302 188 A HN 0.721 nan 8.150 nan 0.000 0.409 189 E N 0.628 120.629 120.200 -0.331 0.000 2.165 189 E HA 0.288 4.637 4.350 -0.000 0.000 0.266 189 E C 0.231 176.731 176.600 -0.167 0.000 0.889 189 E CA -0.689 55.569 56.400 -0.236 0.000 0.756 189 E CB 1.962 31.599 29.700 -0.105 0.000 1.131 189 E HN 0.570 nan 8.360 nan 0.000 0.411 190 L N 3.332 124.428 121.223 -0.211 0.000 2.079 190 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 190 L C 1.198 177.861 176.870 -0.344 0.000 1.081 190 L CA 1.884 56.577 54.840 -0.245 0.000 0.752 190 L CB -0.171 41.671 42.059 -0.362 0.000 0.896 190 L HN 0.605 nan 8.230 nan 0.000 0.433 191 F N -0.943 118.769 119.950 -0.397 0.000 2.769 191 F HA 0.058 4.585 4.527 -0.000 0.000 0.304 191 F C 1.754 177.396 175.800 -0.262 0.000 1.158 191 F CA -0.002 57.529 58.000 -0.781 0.000 1.398 191 F CB -0.032 38.504 39.000 -0.774 0.000 1.094 191 F HN 0.016 nan 8.300 nan 0.000 0.553 192 K N -0.121 120.355 120.400 0.127 0.000 2.374 192 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 192 K C 0.711 177.489 176.600 0.297 0.000 1.040 192 K CA 0.014 56.452 56.287 0.252 0.000 1.085 192 K CB 0.619 33.204 32.500 0.142 0.000 0.873 192 K HN 0.102 nan 8.250 nan 0.000 0.539 193 S N 0.868 116.738 115.700 0.283 0.000 2.585 193 S HA 0.189 4.659 4.470 -0.000 0.000 0.277 193 S C -0.092 174.611 174.600 0.172 0.000 1.241 193 S CA -0.763 57.550 58.200 0.189 0.000 1.041 193 S CB 1.723 64.965 63.200 0.071 0.000 0.987 193 S HN 0.046 nan 8.310 nan 0.000 0.512 194 E N 3.034 123.294 120.200 0.100 0.000 2.341 194 E HA 0.219 4.569 4.350 -0.000 0.000 0.256 194 E C -1.851 174.634 176.600 -0.192 0.000 1.125 194 E CA -1.984 54.422 56.400 0.010 0.000 0.939 194 E CB 0.425 30.157 29.700 0.053 0.000 0.991 194 E HN 0.389 nan 8.360 nan 0.000 0.458 195 P HA -0.236 nan 4.420 nan 0.000 0.216 195 P C 0.807 177.824 177.300 -0.472 0.000 1.157 195 P CA 1.881 64.650 63.100 -0.551 0.000 0.880 195 P CB 0.040 31.213 31.700 -0.879 0.000 0.791 196 S N -1.021 114.360 115.700 -0.531 0.000 2.537 196 S HA -0.099 4.371 4.470 -0.000 0.000 0.240 196 S C 1.454 175.689 174.600 -0.607 0.000 0.981 196 S CA 0.831 58.537 58.200 -0.823 0.000 0.948 196 S CB -0.786 62.214 63.200 -0.333 0.000 0.759 196 S HN 0.219 nan 8.310 nan 0.000 0.531 197 E N 0.839 120.860 120.200 -0.299 0.000 2.447 197 E HA 0.248 4.598 4.350 -0.000 0.000 0.195 197 E C 0.250 176.871 176.600 0.034 0.000 1.028 197 E CA -0.088 56.258 56.400 -0.090 0.000 0.876 197 E CB -0.049 29.626 29.700 -0.041 0.000 0.885 197 E HN 0.548 nan 8.360 nan 0.000 0.500 198 L N 1.791 123.046 121.223 0.054 0.000 2.455 198 L HA -0.011 4.329 4.340 -0.000 0.000 0.272 198 L C 0.129 177.233 176.870 0.390 0.000 1.174 198 L CA -0.176 54.827 54.840 0.271 0.000 0.869 198 L CB -0.049 42.223 42.059 0.355 0.000 1.130 198 L HN 0.018 nan 8.230 nan 0.000 0.474 199 Y N 4.866 125.290 120.300 0.206 0.000 2.452 199 Y HA 0.355 4.905 4.550 -0.000 0.000 0.348 199 Y C 0.095 176.029 175.900 0.055 0.000 0.985 199 Y CA -0.525 57.656 58.100 0.135 0.000 1.214 199 Y CB 0.434 38.955 38.460 0.102 0.000 1.136 199 Y HN 0.350 nan 8.280 nan 0.000 0.523 200 I N 6.730 127.051 120.570 -0.414 0.000 2.282 200 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 200 I C -0.129 175.467 176.117 -0.868 0.000 1.090 200 I CA -0.456 60.488 61.300 -0.593 0.000 1.231 200 I CB 0.221 37.798 38.000 -0.706 0.000 1.434 200 I HN 0.562 nan 8.210 nan 0.000 0.487 201 N N 6.124 124.432 118.700 -0.652 0.000 2.521 201 N HA 0.070 4.810 4.740 -0.000 0.000 0.236 201 N C 0.495 175.865 175.510 -0.234 0.000 1.067 201 N CA -0.234 52.576 53.050 -0.400 0.000 0.939 201 N CB 0.423 38.877 38.487 -0.055 0.000 1.201 201 N HN 0.393 nan 8.380 nan 0.000 0.511 202 W N 3.199 124.422 121.300 -0.130 0.000 2.333 202 W HA -0.162 4.498 4.660 -0.000 0.000 0.316 202 W C 2.263 178.769 176.519 -0.022 0.000 1.215 202 W CA 1.639 58.939 57.345 -0.074 0.000 1.278 202 W CB -0.721 28.691 29.460 -0.081 0.000 1.154 202 W HN 0.668 nan 8.180 nan 0.000 0.486 203 A N 0.549 123.514 122.820 0.241 0.000 1.958 203 A HA -0.072 4.248 4.320 -0.000 0.000 0.221 203 A C 1.753 179.393 177.584 0.093 0.000 1.178 203 A CA 1.813 53.948 52.037 0.162 0.000 0.642 203 A CB -1.292 17.818 19.000 0.182 0.000 0.816 203 A HN 0.209 nan 8.150 nan 0.000 0.453 204 A N -1.345 121.514 122.820 0.064 0.000 3.074 204 A HA 0.529 4.849 4.320 -0.000 0.000 0.251 204 A C 1.178 178.759 177.584 -0.005 0.000 1.695 204 A CA 0.774 52.821 52.037 0.017 0.000 1.343 204 A CB -1.715 17.285 19.000 0.001 0.000 1.078 204 A HN 2.118 nan 8.150 nan 0.000 0.644 205 A N -0.032 122.801 122.820 0.022 0.000 2.832 205 A HA -0.243 4.077 4.320 -0.000 0.000 0.280 205 A C 1.085 178.680 177.584 0.018 0.000 1.464 205 A CA 1.245 53.298 52.037 0.027 0.000 0.804 205 A CB -2.582 16.423 19.000 0.010 0.000 1.020 205 A HN 1.733 nan 8.150 nan 0.000 0.563 206 M N -3.001 116.595 119.600 -0.007 0.000 2.751 206 M HA -0.207 4.273 4.480 -0.000 0.000 0.199 206 M C 0.088 176.250 176.300 -0.230 0.000 0.550 206 M CA 1.550 56.751 55.300 -0.165 0.000 0.640 206 M CB -1.446 31.133 32.600 -0.035 0.000 2.351 206 M HN 0.705 nan 8.290 nan 0.000 0.613 207 Q N 1.048 120.752 119.800 -0.159 0.000 2.299 207 Q HA 0.445 4.785 4.340 -0.000 0.000 0.246 207 Q C 0.374 176.275 176.000 -0.166 0.000 0.935 207 Q CA -0.210 55.513 55.803 -0.133 0.000 0.887 207 Q CB 1.285 29.958 28.738 -0.108 0.000 1.223 207 Q HN 0.360 nan 8.270 nan 0.000 0.439 208 I N 2.203 122.698 120.570 -0.125 0.000 2.556 208 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 208 I C 0.412 176.418 176.117 -0.184 0.000 1.114 208 I CA 0.502 61.748 61.300 -0.091 0.000 1.418 208 I CB 0.098 38.081 38.000 -0.029 0.000 1.394 208 I HN 0.386 nan 8.210 nan 0.000 0.552 209 Q N 6.666 126.443 119.800 -0.038 0.000 2.325 209 Q HA 0.633 4.973 4.340 -0.000 0.000 0.270 209 Q C -1.254 174.739 176.000 -0.011 0.000 1.020 209 Q CA -0.504 55.246 55.803 -0.088 0.000 0.785 209 Q CB 2.453 31.265 28.738 0.124 0.000 1.259 209 Q HN 0.552 nan 8.270 nan 0.000 0.452 210 F N -2.051 117.832 119.950 -0.112 0.000 2.770 210 F HA 0.425 4.952 4.527 -0.000 0.000 0.313 210 F C -1.377 174.280 175.800 -0.238 0.000 1.154 210 F CA -1.180 56.743 58.000 -0.129 0.000 0.923 210 F CB 0.954 39.914 39.000 -0.068 0.000 1.301 210 F HN 0.342 nan 8.300 nan 0.000 0.449 211 H N 1.125 120.386 119.070 0.317 0.000 2.487 211 H HA 0.427 4.983 4.556 -0.000 0.000 0.333 211 H C 0.899 176.405 175.328 0.297 0.000 1.114 211 H CA -0.281 55.897 56.048 0.217 0.000 1.310 211 H CB 2.606 32.424 29.762 0.092 0.000 1.462 211 H HN 0.639 nan 8.280 nan 0.000 0.516 212 V N 3.281 123.396 119.914 0.334 0.000 2.287 212 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 212 V C 2.895 179.009 176.094 0.033 0.000 1.053 212 V CA 2.752 65.145 62.300 0.155 0.000 1.027 212 V CB -0.831 31.070 31.823 0.130 0.000 0.646 212 V HN 0.858 nan 8.190 nan 0.000 0.447 213 R N -0.044 120.503 120.500 0.078 0.000 2.397 213 R HA -0.181 4.159 4.340 -0.000 0.000 0.213 213 R C 1.486 177.790 176.300 0.007 0.000 1.102 213 R CA 1.903 58.023 56.100 0.035 0.000 1.040 213 R CB -1.064 29.259 30.300 0.037 0.000 0.844 213 R HN 0.708 nan 8.270 nan 0.000 0.478 214 D N -1.550 118.856 120.400 0.011 0.000 2.449 214 D HA 0.112 4.752 4.640 -0.000 0.000 0.210 214 D C -0.022 176.213 176.300 -0.108 0.000 1.094 214 D CA -0.376 53.616 54.000 -0.013 0.000 0.846 214 D CB 0.060 40.895 40.800 0.059 0.000 1.003 214 D HN 0.305 nan 8.370 nan 0.000 0.504 215 L N 3.134 124.208 121.223 -0.249 0.000 2.534 215 L HA 0.102 4.442 4.340 -0.000 0.000 0.271 215 L C 0.400 177.130 176.870 -0.232 0.000 1.178 215 L CA -0.296 54.276 54.840 -0.448 0.000 0.907 215 L CB 0.055 41.612 42.059 -0.837 0.000 1.164 215 L HN 0.017 nan 8.230 nan 0.000 0.482 216 D N 4.801 125.101 120.400 -0.166 0.000 2.361 216 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 216 D C -0.513 175.758 176.300 -0.048 0.000 1.200 216 D CA 0.013 53.969 54.000 -0.074 0.000 0.915 216 D CB 0.904 41.684 40.800 -0.034 0.000 1.170 216 D HN 0.615 nan 8.370 nan 0.000 0.444 217 Q N 0.602 120.406 119.800 0.007 0.000 2.063 217 Q HA 0.212 4.552 4.340 -0.000 0.000 0.258 217 Q C 0.679 176.734 176.000 0.092 0.000 0.855 217 Q CA -0.224 55.609 55.803 0.049 0.000 1.057 217 Q CB 1.121 29.872 28.738 0.021 0.000 1.267 217 Q HN 0.740 nan 8.270 nan 0.000 0.419 218 G N 0.122 108.981 108.800 0.098 0.000 3.383 218 G HA2 0.079 4.039 3.960 -0.000 0.000 0.251 218 G HA3 0.079 4.039 3.960 -0.000 0.000 0.251 218 G C -0.069 174.906 174.900 0.125 0.000 1.203 218 G CA -0.087 45.064 45.100 0.086 0.000 0.852 218 G HN 0.127 nan 8.290 nan 0.000 0.531 219 F N 2.242 122.229 119.950 0.061 0.000 2.384 219 F HA 0.336 4.862 4.527 -0.000 0.000 0.338 219 F C 1.139 176.990 175.800 0.085 0.000 1.103 219 F CA -0.880 57.174 58.000 0.090 0.000 1.157 219 F CB 1.324 40.437 39.000 0.187 0.000 1.167 219 F HN 0.170 nan 8.300 nan 0.000 0.529 220 N N 2.274 120.607 118.700 -0.612 0.000 2.166 220 N HA 0.133 4.873 4.740 -0.000 0.000 0.222 220 N C 0.719 176.004 175.510 -0.376 0.000 1.282 220 N CA 0.354 53.210 53.050 -0.323 0.000 0.890 220 N CB -0.532 37.823 38.487 -0.219 0.000 1.114 220 N HN 0.667 nan 8.380 nan 0.000 0.494 221 G N 1.215 109.526 108.800 -0.815 0.000 2.593 221 G HA2 0.243 4.203 3.960 -0.000 0.000 0.279 221 G HA3 0.243 4.203 3.960 -0.000 0.000 0.279 221 G C 0.336 175.258 174.900 0.037 0.000 1.329 221 G CA 0.699 45.589 45.100 -0.351 0.000 1.036 221 G HN 0.447 nan 8.290 nan 0.000 0.555 222 T N -2.938 111.670 114.554 0.091 0.000 2.770 222 T HA 0.298 4.648 4.350 -0.000 0.000 0.281 222 T C 1.518 176.329 174.700 0.185 0.000 0.981 222 T CA -0.166 61.982 62.100 0.080 0.000 0.955 222 T CB 1.228 70.068 68.868 -0.047 0.000 1.060 222 T HN 0.436 nan 8.240 nan 0.000 0.531 223 R N 0.288 120.816 120.500 0.047 0.000 2.073 223 R HA -0.000 4.339 4.340 -0.000 0.000 0.229 223 R C 2.329 178.673 176.300 0.072 0.000 1.120 223 R CA 2.014 58.130 56.100 0.026 0.000 0.967 223 R CB -1.177 29.092 30.300 -0.052 0.000 0.862 223 R HN 0.927 nan 8.270 nan 0.000 0.436 224 E N 0.255 120.327 120.200 -0.212 0.000 2.160 224 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 224 E C 1.300 177.916 176.600 0.028 0.000 0.991 224 E CA 1.447 57.656 56.400 -0.318 0.000 0.810 224 E CB 0.044 29.102 29.700 -1.069 0.000 0.742 224 E HN 0.544 nan 8.360 nan 0.000 0.466 225 E N -0.467 119.783 120.200 0.084 0.000 2.076 225 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 225 E C 1.557 178.334 176.600 0.295 0.000 0.979 225 E CA 0.751 57.264 56.400 0.188 0.000 0.807 225 E CB -0.238 29.586 29.700 0.207 0.000 0.761 225 E HN 0.391 nan 8.360 nan 0.000 0.454 226 W N 1.660 123.042 121.300 0.137 0.000 2.332 226 W HA -0.291 4.369 4.660 -0.000 0.000 0.321 226 W C 2.484 179.015 176.519 0.019 0.000 1.219 226 W CA 2.378 59.660 57.345 -0.105 0.000 1.277 226 W CB -0.263 29.044 29.460 -0.254 0.000 1.161 226 W HN 0.053 nan 8.180 nan 0.000 0.476 227 A N 0.673 123.834 122.820 0.568 0.000 1.865 227 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 227 A C 1.947 179.716 177.584 0.308 0.000 1.191 227 A CA 3.499 55.835 52.037 0.498 0.000 0.623 227 A CB -1.699 17.516 19.000 0.359 0.000 0.826 227 A HN 0.310 nan 8.150 nan 0.000 0.444 228 K N -0.504 120.031 120.400 0.226 0.000 2.063 228 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 228 K C 2.446 179.111 176.600 0.108 0.000 1.048 228 K CA 2.355 58.733 56.287 0.152 0.000 0.928 228 K CB -1.400 31.173 32.500 0.122 0.000 0.713 228 K HN 0.596 nan 8.250 nan 0.000 0.442 229 S N -0.965 114.776 115.700 0.069 0.000 2.356 229 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 229 S C 1.959 176.540 174.600 -0.032 0.000 1.032 229 S CA 1.629 59.820 58.200 -0.014 0.000 1.005 229 S CB -0.527 62.611 63.200 -0.103 0.000 0.867 229 S HN 0.666 nan 8.310 nan 0.000 0.449 230 Y N 1.448 121.623 120.300 -0.209 0.000 2.224 230 Y HA -0.050 4.500 4.550 -0.000 0.000 0.289 230 Y C 1.893 177.864 175.900 0.119 0.000 1.146 230 Y CA 1.344 59.372 58.100 -0.120 0.000 1.182 230 Y CB -0.342 38.012 38.460 -0.177 0.000 0.983 230 Y HN 0.239 nan 8.280 nan 0.000 0.524 231 L N 0.849 122.128 121.223 0.094 0.000 2.131 231 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 231 L C 2.371 179.270 176.870 0.047 0.000 1.092 231 L CA 1.821 56.687 54.840 0.044 0.000 0.759 231 L CB -1.360 40.756 42.059 0.095 0.000 0.903 231 L HN 0.294 nan 8.230 nan 0.000 0.435 232 K N -1.333 119.094 120.400 0.046 0.000 2.031 232 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 232 K C 2.301 178.934 176.600 0.056 0.000 1.049 232 K CA 1.022 57.341 56.287 0.053 0.000 0.939 232 K CB -0.060 32.469 32.500 0.050 0.000 0.717 232 K HN 0.215 nan 8.250 nan 0.000 0.438 233 H N -0.033 118.980 119.070 -0.095 0.000 2.267 233 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 233 H C 1.740 177.000 175.328 -0.114 0.000 1.080 233 H CA 2.347 58.322 56.048 -0.120 0.000 1.278 233 H CB -0.678 28.975 29.762 -0.181 0.000 1.365 233 H HN 0.259 nan 8.280 nan 0.000 0.489 234 F N 0.362 120.012 119.950 -0.500 0.000 2.043 234 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 234 F C 2.584 178.305 175.800 -0.131 0.000 1.118 234 F CA 2.096 59.836 58.000 -0.432 0.000 1.202 234 F CB -0.855 37.870 39.000 -0.457 0.000 0.965 234 F HN 0.075 nan 8.300 nan 0.000 0.482 235 V N -0.070 119.953 119.914 0.183 0.000 2.282 235 V HA -0.396 3.724 4.120 -0.000 0.000 0.249 235 V C 2.314 178.396 176.094 -0.019 0.000 1.057 235 V CA 2.505 64.877 62.300 0.120 0.000 1.032 235 V CB -1.231 30.666 31.823 0.124 0.000 0.645 235 V HN 0.499 nan 8.190 nan 0.000 0.447 236 T N -0.849 113.684 114.554 -0.034 0.000 2.684 236 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 236 T C 1.915 176.564 174.700 -0.086 0.000 1.036 236 T CA 1.461 63.535 62.100 -0.043 0.000 1.148 236 T CB -0.297 68.570 68.868 -0.001 0.000 0.863 236 T HN 0.399 nan 8.240 nan 0.000 0.436 237 Q N 0.519 120.228 119.800 -0.151 0.000 2.291 237 Q HA 0.174 4.514 4.340 -0.000 0.000 0.205 237 Q C 2.508 178.482 176.000 -0.043 0.000 0.970 237 Q CA 1.015 56.767 55.803 -0.085 0.000 0.876 237 Q CB -0.660 27.973 28.738 -0.176 0.000 0.935 237 Q HN 0.588 nan 8.270 nan 0.000 0.455 238 A N 1.519 124.248 122.820 -0.150 0.000 1.841 238 A HA -0.189 4.130 4.320 -0.000 0.000 0.214 238 A C 2.007 179.363 177.584 -0.380 0.000 1.195 238 A CA 1.358 53.146 52.037 -0.415 0.000 0.611 238 A CB -0.428 18.400 19.000 -0.288 0.000 0.835 238 A HN 0.396 nan 8.150 nan 0.000 0.443 239 E N -0.734 119.341 120.200 -0.207 0.000 2.085 239 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 239 E C 2.187 178.686 176.600 -0.170 0.000 0.994 239 E CA 1.512 57.816 56.400 -0.160 0.000 0.801 239 E CB -0.213 29.433 29.700 -0.091 0.000 0.743 239 E HN 0.691 nan 8.360 nan 0.000 0.453 240 Q N 1.398 121.106 119.800 -0.153 0.000 2.084 240 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 240 Q C 2.113 178.006 176.000 -0.178 0.000 0.978 240 Q CA 1.797 57.526 55.803 -0.123 0.000 0.844 240 Q CB -0.107 28.591 28.738 -0.067 0.000 0.898 240 Q HN 0.010 nan 8.270 nan 0.000 0.426 241 R N 0.206 120.518 120.500 -0.314 0.000 2.081 241 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 241 R C 1.958 178.047 176.300 -0.352 0.000 1.131 241 R CA 1.825 57.658 56.100 -0.445 0.000 0.960 241 R CB -1.160 28.448 30.300 -1.153 0.000 0.856 241 R HN 0.319 nan 8.270 nan 0.000 0.436 242 A N 0.682 123.284 122.820 -0.363 0.000 1.859 242 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 242 A C 2.167 179.663 177.584 -0.146 0.000 1.198 242 A CA 2.041 53.936 52.037 -0.236 0.000 0.629 242 A CB -0.848 18.024 19.000 -0.213 0.000 0.830 242 A HN 0.318 nan 8.150 nan 0.000 0.446 243 I N 0.759 121.249 120.570 -0.133 0.000 2.248 243 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 243 I C 2.761 178.821 176.117 -0.096 0.000 1.107 243 I CA 2.055 63.298 61.300 -0.095 0.000 1.373 243 I CB -0.324 37.627 38.000 -0.083 0.000 1.055 243 I HN 0.500 nan 8.210 nan 0.000 0.418 244 S N -0.783 114.846 115.700 -0.119 0.000 2.527 244 S HA -0.023 4.447 4.470 -0.000 0.000 0.222 244 S C 1.902 176.387 174.600 -0.192 0.000 0.985 244 S CA 0.235 58.354 58.200 -0.136 0.000 0.921 244 S CB -0.416 62.711 63.200 -0.123 0.000 0.772 244 S HN 0.377 nan 8.310 nan 0.000 0.529 245 M N 0.784 120.309 119.600 -0.124 0.000 2.175 245 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 245 M C 1.608 177.886 176.300 -0.037 0.000 1.063 245 M CA 1.123 56.402 55.300 -0.036 0.000 1.119 245 M CB -0.434 32.268 32.600 0.170 0.000 1.377 245 M HN 0.320 nan 8.290 nan 0.000 0.415 246 I N 0.866 121.415 120.570 -0.036 0.000 2.226 246 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 246 I C 1.365 177.454 176.117 -0.048 0.000 1.100 246 I CA 1.862 63.155 61.300 -0.012 0.000 1.374 246 I CB -1.501 36.485 38.000 -0.022 0.000 1.057 246 I HN 0.282 nan 8.210 nan 0.000 0.413 247 D N 0.576 120.911 120.400 -0.109 0.000 2.323 247 D HA -0.022 4.618 4.640 -0.000 0.000 0.209 247 D C 2.244 178.435 176.300 -0.182 0.000 0.973 247 D CA 1.151 55.079 54.000 -0.120 0.000 0.874 247 D CB 0.009 40.744 40.800 -0.109 0.000 0.930 247 D HN 0.362 nan 8.370 nan 0.000 0.521 248 K N 0.203 120.412 120.400 -0.318 0.000 2.168 248 K HA 0.146 4.466 4.320 -0.000 0.000 0.201 248 K C 1.339 177.758 176.600 -0.302 0.000 1.049 248 K CA 0.514 56.511 56.287 -0.485 0.000 0.974 248 K CB -0.723 31.194 32.500 -0.972 0.000 0.792 248 K HN 0.101 nan 8.250 nan 0.000 0.463 249 F N -0.495 119.529 119.950 0.125 0.000 2.720 249 F HA 0.262 4.789 4.527 -0.000 0.000 0.301 249 F C 1.666 177.647 175.800 0.302 0.000 1.103 249 F CA -0.531 57.620 58.000 0.253 0.000 1.291 249 F CB 0.502 39.583 39.000 0.135 0.000 1.086 249 F HN -0.050 nan 8.300 nan 0.000 0.592 250 V N -0.138 119.943 119.914 0.279 0.000 3.204 250 V HA 0.094 4.214 4.120 -0.000 0.000 0.218 250 V C 2.489 178.662 176.094 0.133 0.000 1.159 250 V CA 1.421 63.853 62.300 0.220 0.000 1.282 250 V CB -1.121 30.776 31.823 0.125 0.000 1.225 250 V HN -0.013 nan 8.190 nan 0.000 0.509 251 K N 1.058 121.475 120.400 0.029 0.000 2.097 251 K HA -0.269 4.051 4.320 -0.000 0.000 0.214 251 K C 0.324 176.872 176.600 -0.086 0.000 1.052 251 K CA 2.791 59.061 56.287 -0.028 0.000 0.932 251 K CB -2.945 29.520 32.500 -0.059 0.000 0.716 251 K HN 0.627 nan 8.250 nan 0.000 0.455 252 P HA -0.028 nan 4.420 nan 0.000 0.225 252 P C 0.509 177.491 177.300 -0.530 0.000 1.148 252 P CA 0.852 63.666 63.100 -0.478 0.000 0.779 252 P CB -0.012 31.212 31.700 -0.793 0.000 0.780 253 F N -2.204 117.850 119.950 0.174 0.000 2.784 253 F HA 0.221 4.748 4.527 -0.000 0.000 0.323 253 F C 1.916 177.860 175.800 0.242 0.000 1.085 253 F CA -0.338 57.852 58.000 0.317 0.000 1.196 253 F CB -0.117 39.015 39.000 0.220 0.000 1.053 253 F HN -0.382 nan 8.300 nan 0.000 0.578 254 K N 1.992 122.532 120.400 0.234 0.000 2.107 254 K HA -0.237 4.083 4.320 -0.000 0.000 0.211 254 K C 1.857 178.502 176.600 0.076 0.000 1.049 254 K CA 1.854 58.221 56.287 0.132 0.000 0.927 254 K CB -0.652 31.884 32.500 0.059 0.000 0.714 254 K HN 0.452 nan 8.250 nan 0.000 0.452 255 K N -0.599 119.785 120.400 -0.027 0.000 2.281 255 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 255 K C 1.635 178.127 176.600 -0.181 0.000 1.046 255 K CA 1.479 57.667 56.287 -0.166 0.000 0.938 255 K CB -0.379 31.924 32.500 -0.328 0.000 0.737 255 K HN 0.165 nan 8.250 nan 0.000 0.458 256 Y N 1.696 122.042 120.300 0.077 0.000 2.523 256 Y HA 0.226 4.776 4.550 -0.000 0.000 0.279 256 Y C 1.346 177.278 175.900 0.055 0.000 1.139 256 Y CA -0.305 57.839 58.100 0.074 0.000 1.296 256 Y CB 0.065 38.591 38.460 0.111 0.000 1.045 256 Y HN 0.134 nan 8.280 nan 0.000 0.538 257 I N 0.000 120.674 120.570 0.173 0.000 2.984 257 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 257 I CA 0.000 61.368 61.300 0.113 0.000 1.566 257 I CB 0.000 38.066 38.000 0.111 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494