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 1t9k_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKTKTXEWSG NSLKLLDQRK LPFIEEYVEC KTHEEVAHAI KEXIVRGAPA DATA SEQUENCE IGVAAAFGYV LGLRDYKTGS LTDWXKQVKE TLARTRPTAV NLFWALNRXE DATA SEQUENCE KVFFENADRE NLFEILENEA LKXAYEDIEV NKAIGKNGAQ LIKDGSTILT DATA SEQUENCE HCNAGALATV DYGTALGVIR AAVESGKRIR VFADETRPYL QGARLTAWEL DATA SEQUENCE XKDGIEVYVI TDNXAGWLXK RGLIDAVVVG ADRIALNGDT ANKIGTYSLA DATA SEQUENCE VLAKRNNIPF YVAAPVSTID PTIRSGEEIP IEERRPEEVT HCGGNRIAPE DATA SEQUENCE GVKVLNPAFD VTENTLITAI ITEKGVIRPP FEENIKKILE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.975 176.870 0.176 0.000 1.165 3 L CA 0.000 55.047 54.840 0.344 0.000 0.813 3 L CB 0.000 42.306 42.059 0.411 0.000 0.961 4 K N 3.289 123.750 120.400 0.103 0.000 2.656 4 K HA 0.775 5.095 4.320 0.000 0.000 0.253 4 K C -1.107 175.522 176.600 0.048 0.000 1.002 4 K CA 0.144 56.464 56.287 0.055 0.000 0.880 4 K CB 1.536 34.053 32.500 0.028 0.000 1.232 4 K HN 0.781 nan 8.250 nan 0.000 0.456 5 T N -0.790 113.807 114.554 0.072 0.000 2.696 5 T HA 0.363 4.713 4.350 0.000 0.000 0.291 5 T C 0.643 175.440 174.700 0.161 0.000 1.095 5 T CA -0.819 61.339 62.100 0.096 0.000 1.026 5 T CB 1.274 70.200 68.868 0.096 0.000 1.390 5 T HN 0.234 nan 8.240 nan 0.000 0.513 6 K N 0.705 121.222 120.400 0.194 0.000 2.097 6 K HA 0.082 4.402 4.320 0.000 0.000 0.205 6 K C 1.172 177.950 176.600 0.296 0.000 1.050 6 K CA 1.003 57.463 56.287 0.289 0.000 0.938 6 K CB -0.779 31.890 32.500 0.281 0.000 0.718 6 K HN 0.717 nan 8.250 nan 0.000 0.442 10 W N 6.185 127.354 121.300 -0.218 0.000 2.283 10 W HA 0.271 4.931 4.660 0.000 0.000 0.317 10 W C 0.140 176.600 176.519 -0.098 0.000 1.042 10 W CA -0.324 56.857 57.345 -0.275 0.000 1.348 10 W CB 1.298 30.511 29.460 -0.411 0.000 1.216 10 W HN 0.617 nan 8.180 nan 0.000 0.404 11 S N 3.967 119.280 115.700 -0.645 0.000 2.685 11 S HA 0.229 4.699 4.470 0.000 0.000 0.240 11 S C 1.389 175.512 174.600 -0.794 0.000 0.967 11 S CA 0.467 58.336 58.200 -0.552 0.000 1.009 11 S CB -0.028 62.962 63.200 -0.351 0.000 0.776 11 S HN 1.046 nan 8.310 nan 0.000 0.467 12 G N 2.989 110.869 108.800 -1.533 0.000 2.562 12 G HA2 -0.428 3.532 3.960 0.000 0.000 0.241 12 G HA3 -0.428 3.532 3.960 0.000 0.000 0.241 12 G C 0.759 175.267 174.900 -0.653 0.000 1.120 12 G CA 0.564 45.116 45.100 -0.912 0.000 0.673 12 G HN 0.905 nan 8.290 nan 0.000 0.519 13 N N -0.204 118.103 118.700 -0.654 0.000 2.160 13 N HA 0.312 5.052 4.740 0.000 0.000 0.226 13 N C 0.163 175.538 175.510 -0.226 0.000 1.256 13 N CA 1.227 54.128 53.050 -0.248 0.000 0.890 13 N CB 0.523 38.925 38.487 -0.142 0.000 1.116 13 N HN 1.387 nan 8.380 nan 0.000 0.517 14 S N -0.422 114.981 115.700 -0.496 0.000 2.567 14 S HA 0.569 5.039 4.470 0.000 0.000 0.270 14 S C -1.704 172.834 174.600 -0.104 0.000 1.152 14 S CA -0.966 57.145 58.200 -0.149 0.000 0.835 14 S CB 1.654 64.796 63.200 -0.097 0.000 1.115 14 S HN 0.075 nan 8.310 nan 0.000 0.459 15 L N 1.509 122.826 121.223 0.155 0.000 2.316 15 L HA 0.599 4.939 4.340 0.000 0.000 0.280 15 L C -0.633 176.305 176.870 0.113 0.000 1.006 15 L CA -0.231 54.727 54.840 0.198 0.000 0.836 15 L CB 1.147 43.374 42.059 0.280 0.000 1.221 15 L HN 0.780 nan 8.230 nan 0.000 0.418 16 K N 5.941 126.385 120.400 0.072 0.000 2.227 16 K HA 0.545 4.865 4.320 0.000 0.000 0.280 16 K C -1.258 175.472 176.600 0.217 0.000 1.041 16 K CA -0.400 55.954 56.287 0.111 0.000 0.905 16 K CB 0.995 33.494 32.500 -0.002 0.000 1.068 16 K HN 0.572 nan 8.250 nan 0.000 0.470 17 L N 4.174 125.558 121.223 0.268 0.000 2.362 17 L HA 0.334 4.674 4.340 0.000 0.000 0.275 17 L C -0.515 176.436 176.870 0.134 0.000 0.998 17 L CA -1.284 53.690 54.840 0.222 0.000 0.820 17 L CB 1.438 43.569 42.059 0.121 0.000 1.270 17 L HN 0.385 nan 8.230 nan 0.000 0.415 18 L N 3.356 124.535 121.223 -0.073 0.000 2.477 18 L HA 0.068 4.409 4.340 0.000 0.000 0.272 18 L C 0.519 177.204 176.870 -0.309 0.000 1.157 18 L CA 0.435 54.899 54.840 -0.628 0.000 0.889 18 L CB 0.248 41.988 42.059 -0.532 0.000 1.158 18 L HN 0.502 nan 8.230 nan 0.000 0.473 19 D N 4.693 124.909 120.400 -0.306 0.000 2.441 19 D HA -0.037 4.603 4.640 0.000 0.000 0.243 19 D C 0.611 176.795 176.300 -0.194 0.000 1.257 19 D CA 0.177 54.075 54.000 -0.170 0.000 1.027 19 D CB 0.588 41.313 40.800 -0.125 0.000 1.084 19 D HN 0.692 nan 8.370 nan 0.000 0.514 20 Q N 1.909 121.625 119.800 -0.140 0.000 2.439 20 Q HA -0.147 4.193 4.340 0.000 0.000 0.211 20 Q C 1.384 177.295 176.000 -0.148 0.000 0.978 20 Q CA 0.688 56.403 55.803 -0.146 0.000 0.897 20 Q CB 0.117 28.831 28.738 -0.041 0.000 0.956 20 Q HN 0.540 nan 8.270 nan 0.000 0.483 21 R N -0.524 119.928 120.500 -0.079 0.000 2.356 21 R HA 0.137 4.477 4.340 0.000 0.000 0.234 21 R C 1.067 177.267 176.300 -0.166 0.000 0.929 21 R CA 0.235 56.276 56.100 -0.099 0.000 1.084 21 R CB 0.241 30.585 30.300 0.073 0.000 1.105 21 R HN -0.037 nan 8.270 nan 0.000 0.515 22 K N 0.265 120.545 120.400 -0.200 0.000 2.450 22 K HA 0.267 4.587 4.320 0.000 0.000 0.206 22 K C 0.129 176.570 176.600 -0.265 0.000 1.148 22 K CA -0.244 55.932 56.287 -0.186 0.000 1.014 22 K CB 0.591 33.006 32.500 -0.141 0.000 0.966 22 K HN 0.038 nan 8.250 nan 0.000 0.566 23 L N 2.402 123.393 121.223 -0.386 0.000 2.474 23 L HA 0.063 4.403 4.340 0.000 0.000 0.259 23 L C -1.319 175.207 176.870 -0.573 0.000 1.232 23 L CA -0.980 53.529 54.840 -0.552 0.000 0.821 23 L CB 0.229 41.861 42.059 -0.710 0.000 1.108 23 L HN -0.029 nan 8.230 nan 0.000 0.495 24 P HA -0.019 nan 4.420 nan 0.000 0.251 24 P C 1.113 178.078 177.300 -0.557 0.000 1.223 24 P CA 0.779 63.409 63.100 -0.783 0.000 0.796 24 P CB 0.279 31.648 31.700 -0.552 0.000 1.068 25 F N 0.640 120.488 119.950 -0.169 0.000 2.219 25 F HA 0.152 4.679 4.527 0.000 0.000 0.294 25 F C 1.672 177.411 175.800 -0.103 0.000 1.086 25 F CA 0.176 58.121 58.000 -0.092 0.000 1.330 25 F CB -0.937 38.023 39.000 -0.066 0.000 1.047 25 F HN -0.250 nan 8.300 nan 0.000 0.495 26 I N 1.004 121.576 120.570 0.003 0.000 2.321 26 I HA 0.138 4.308 4.170 0.000 0.000 0.291 26 I C 0.159 176.182 176.117 -0.157 0.000 0.998 26 I CA -0.117 61.157 61.300 -0.043 0.000 1.227 26 I CB 1.155 39.134 38.000 -0.034 0.000 1.368 26 I HN 0.039 nan 8.210 nan 0.000 0.466 27 E N 6.648 126.784 120.200 -0.106 0.000 2.598 27 E HA 0.076 4.426 4.350 0.000 0.000 0.233 27 E C -0.162 176.365 176.600 -0.122 0.000 1.173 27 E CA -0.236 56.069 56.400 -0.158 0.000 1.473 27 E CB 0.376 30.065 29.700 -0.019 0.000 1.398 27 E HN 0.638 nan 8.360 nan 0.000 0.431 28 E N -0.309 119.807 120.200 -0.140 0.000 2.322 28 E HA 0.265 4.615 4.350 0.000 0.000 0.257 28 E C -0.739 175.736 176.600 -0.209 0.000 1.155 28 E CA -0.523 55.844 56.400 -0.055 0.000 0.936 28 E CB 0.845 30.537 29.700 -0.013 0.000 1.130 28 E HN 0.022 nan 8.360 nan 0.000 0.465 29 Y N -0.653 119.644 120.300 -0.004 0.000 2.570 29 Y HA 0.451 5.001 4.550 0.000 0.000 0.345 29 Y C -0.646 175.260 175.900 0.009 0.000 1.014 29 Y CA -1.031 57.070 58.100 0.003 0.000 1.063 29 Y CB 2.475 40.940 38.460 0.009 0.000 1.272 29 Y HN 0.263 nan 8.280 nan 0.000 0.477 30 V N 1.871 121.890 119.914 0.175 0.000 2.448 30 V HA 0.268 4.388 4.120 0.000 0.000 0.295 30 V C -0.633 175.538 176.094 0.128 0.000 1.025 30 V CA -1.021 61.349 62.300 0.118 0.000 0.859 30 V CB 1.569 33.442 31.823 0.083 0.000 0.988 30 V HN 0.714 nan 8.190 nan 0.000 0.431 31 E N 3.765 124.022 120.200 0.094 0.000 2.115 31 E HA 0.356 4.706 4.350 0.000 0.000 0.282 31 E C -1.154 175.491 176.600 0.075 0.000 0.987 31 E CA -0.469 55.975 56.400 0.073 0.000 0.797 31 E CB 0.861 30.584 29.700 0.039 0.000 1.086 31 E HN 0.765 nan 8.360 nan 0.000 0.397 32 C N 5.045 124.402 119.300 0.096 0.000 2.295 32 C HA 0.338 4.798 4.460 0.000 0.000 0.331 32 C C 0.922 175.985 174.990 0.122 0.000 1.280 32 C CA -0.582 58.504 59.018 0.112 0.000 1.746 32 C CB 0.482 28.308 27.740 0.143 0.000 2.328 32 C HN 0.878 nan 8.230 nan 0.000 0.521 33 K N 0.292 120.755 120.400 0.105 0.000 2.435 33 K HA 0.129 4.449 4.320 0.000 0.000 0.199 33 K C 0.366 177.056 176.600 0.150 0.000 1.153 33 K CA 0.437 56.792 56.287 0.112 0.000 0.974 33 K CB 0.554 33.092 32.500 0.064 0.000 0.997 33 K HN 0.586 nan 8.250 nan 0.000 0.547 34 T N 0.999 115.629 114.554 0.126 0.000 2.856 34 T HA 0.070 4.420 4.350 0.000 0.000 0.283 34 T C 0.664 175.431 174.700 0.112 0.000 1.008 34 T CA -0.698 61.484 62.100 0.136 0.000 0.997 34 T CB 1.254 70.156 68.868 0.056 0.000 0.992 34 T HN 0.315 nan 8.240 nan 0.000 0.454 35 H N 2.359 121.520 119.070 0.151 0.000 2.460 35 H HA -0.105 4.451 4.556 0.000 0.000 0.297 35 H C 1.033 176.415 175.328 0.091 0.000 1.103 35 H CA 1.745 57.863 56.048 0.116 0.000 1.292 35 H CB 0.151 29.959 29.762 0.076 0.000 1.376 35 H HN 0.731 nan 8.280 nan 0.000 0.531 36 E N 0.800 120.625 120.200 -0.624 0.000 2.208 36 E HA -0.089 4.261 4.350 0.000 0.000 0.193 36 E C 1.956 178.500 176.600 -0.092 0.000 0.988 36 E CA 0.663 56.823 56.400 -0.400 0.000 0.828 36 E CB 0.104 29.571 29.700 -0.389 0.000 0.763 36 E HN 0.707 nan 8.360 nan 0.000 0.478 37 E N 0.558 120.738 120.200 -0.032 0.000 2.076 37 E HA -0.103 4.247 4.350 0.000 0.000 0.190 37 E C 2.198 178.867 176.600 0.115 0.000 0.979 37 E CA 0.677 57.112 56.400 0.058 0.000 0.807 37 E CB 0.181 29.914 29.700 0.055 0.000 0.761 37 E HN 0.017 nan 8.360 nan 0.000 0.454 38 V N 1.480 121.457 119.914 0.105 0.000 2.343 38 V HA -0.284 3.836 4.120 0.000 0.000 0.247 38 V C 2.315 178.462 176.094 0.088 0.000 1.051 38 V CA 1.843 64.214 62.300 0.118 0.000 1.036 38 V CB -0.704 31.210 31.823 0.151 0.000 0.654 38 V HN 0.315 nan 8.190 nan 0.000 0.451 39 A N -0.373 122.492 122.820 0.074 0.000 1.877 39 A HA -0.313 4.008 4.320 0.000 0.000 0.216 39 A C 2.120 179.740 177.584 0.060 0.000 1.186 39 A CA 2.383 54.451 52.037 0.052 0.000 0.620 39 A CB -0.858 18.165 19.000 0.039 0.000 0.822 39 A HN 0.737 nan 8.150 nan 0.000 0.443 40 H N -0.066 119.000 119.070 -0.007 0.000 2.321 40 H HA 0.034 4.590 4.556 0.000 0.000 0.300 40 H C 2.166 177.497 175.328 0.004 0.000 1.087 40 H CA 1.989 58.035 56.048 -0.005 0.000 1.319 40 H CB -0.296 29.462 29.762 -0.007 0.000 1.379 40 H HN 0.383 nan 8.280 nan 0.000 0.501 41 A N 0.581 123.417 122.820 0.027 0.000 1.940 41 A HA -0.126 4.194 4.320 0.000 0.000 0.219 41 A C 2.551 180.097 177.584 -0.063 0.000 1.176 41 A CA 1.739 53.763 52.037 -0.022 0.000 0.631 41 A CB -0.788 18.249 19.000 0.062 0.000 0.814 41 A HN 0.539 nan 8.150 nan 0.000 0.446 42 I N -0.918 119.632 120.570 -0.035 0.000 2.233 42 I HA -0.214 3.956 4.170 0.000 0.000 0.243 42 I C 2.533 178.603 176.117 -0.079 0.000 1.093 42 I CA 1.662 62.938 61.300 -0.040 0.000 1.380 42 I CB -0.290 37.697 38.000 -0.021 0.000 1.067 42 I HN 0.333 nan 8.210 nan 0.000 0.413 43 K N 0.814 121.157 120.400 -0.096 0.000 2.103 43 K HA -0.141 4.179 4.320 0.000 0.000 0.207 43 K C 0.841 177.345 176.600 -0.160 0.000 1.048 43 K CA 1.116 57.339 56.287 -0.106 0.000 0.930 43 K CB 0.214 32.664 32.500 -0.083 0.000 0.716 43 K HN 0.182 nan 8.250 nan 0.000 0.444 47 V N 2.685 122.605 119.914 0.011 0.000 2.715 47 V HA 0.857 4.977 4.120 0.000 0.000 0.310 47 V C -1.312 174.795 176.094 0.022 0.000 1.054 47 V CA -0.075 62.242 62.300 0.029 0.000 0.928 47 V CB 1.918 33.769 31.823 0.047 0.000 1.007 47 V HN 0.489 nan 8.190 nan 0.000 0.437 48 R N 3.243 123.766 120.500 0.039 0.000 2.741 48 R HA 0.810 5.150 4.340 0.000 0.000 0.276 48 R C -0.404 175.931 176.300 0.058 0.000 1.028 48 R CA -0.278 55.842 56.100 0.034 0.000 0.865 48 R CB 0.816 31.118 30.300 0.003 0.000 1.268 48 R HN 2.114 nan 8.270 nan 0.000 0.475 49 G N -0.178 108.662 108.800 0.067 0.000 3.448 49 G HA2 0.412 4.372 3.960 0.000 0.000 0.685 49 G HA3 0.412 4.372 3.960 0.000 0.000 0.685 49 G C 0.608 175.547 174.900 0.066 0.000 1.151 49 G CA -0.103 45.043 45.100 0.077 0.000 1.023 49 G HN 1.308 nan 8.290 nan 0.000 0.499 50 A N 4.480 127.341 122.820 0.069 0.000 1.879 50 A HA -0.160 4.160 4.320 0.000 0.000 0.234 50 A C 0.755 178.352 177.584 0.023 0.000 1.742 50 A CA 3.101 55.157 52.037 0.033 0.000 0.775 50 A CB -1.565 17.444 19.000 0.015 0.000 0.849 50 A HN 0.696 nan 8.150 nan 0.000 0.487 51 P HA -0.193 nan 4.420 nan 0.000 0.216 51 P C 1.640 178.980 177.300 0.067 0.000 1.157 51 P CA 2.410 65.525 63.100 0.025 0.000 0.880 51 P CB -0.204 31.510 31.700 0.024 0.000 0.791 52 A N -1.415 121.448 122.820 0.072 0.000 2.066 52 A HA -0.089 4.231 4.320 0.000 0.000 0.218 52 A C 2.135 179.769 177.584 0.083 0.000 1.157 52 A CA 0.942 53.033 52.037 0.091 0.000 0.670 52 A CB -1.402 17.651 19.000 0.089 0.000 0.804 52 A HN 0.136 nan 8.150 nan 0.000 0.453 53 I N -0.548 120.055 120.570 0.055 0.000 2.439 53 I HA -0.140 4.030 4.170 0.000 0.000 0.251 53 I C 2.606 178.737 176.117 0.023 0.000 1.139 53 I CA 0.931 62.249 61.300 0.029 0.000 1.438 53 I CB -0.519 37.478 38.000 -0.005 0.000 1.085 53 I HN 0.394 nan 8.210 nan 0.000 0.427 54 G N 0.866 109.693 108.800 0.046 0.000 2.434 54 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 54 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 54 G C 1.693 176.632 174.900 0.064 0.000 1.202 54 G CA 0.783 45.922 45.100 0.065 0.000 0.788 54 G HN 0.185 nan 8.290 nan 0.000 0.539 55 V N 1.868 121.852 119.914 0.116 0.000 2.282 55 V HA -0.200 3.920 4.120 0.000 0.000 0.249 55 V C 3.363 179.579 176.094 0.204 0.000 1.057 55 V CA 2.195 64.571 62.300 0.126 0.000 1.032 55 V CB -1.008 30.941 31.823 0.209 0.000 0.645 55 V HN 0.486 nan 8.190 nan 0.000 0.447 56 A N -0.225 122.719 122.820 0.205 0.000 1.972 56 A HA -0.085 4.235 4.320 0.000 0.000 0.219 56 A C 2.392 180.077 177.584 0.169 0.000 1.169 56 A CA 2.034 54.209 52.037 0.229 0.000 0.635 56 A CB -0.656 18.433 19.000 0.149 0.000 0.810 56 A HN 0.591 nan 8.150 nan 0.000 0.446 57 A N -0.206 122.656 122.820 0.069 0.000 1.929 57 A HA 0.242 4.562 4.320 0.000 0.000 0.216 57 A C 2.477 180.048 177.584 -0.021 0.000 1.176 57 A CA 1.757 53.800 52.037 0.009 0.000 0.628 57 A CB -0.928 18.029 19.000 -0.071 0.000 0.816 57 A HN 1.012 nan 8.150 nan 0.000 0.444 58 A N -1.058 121.704 122.820 -0.098 0.000 1.940 58 A HA -0.033 4.288 4.320 0.000 0.000 0.219 58 A C 1.925 179.346 177.584 -0.271 0.000 1.176 58 A CA 1.584 53.474 52.037 -0.245 0.000 0.631 58 A CB -0.711 18.055 19.000 -0.389 0.000 0.814 58 A HN 0.456 nan 8.150 nan 0.000 0.446 59 F N 0.140 120.008 119.950 -0.137 0.000 2.163 59 F HA 0.054 4.581 4.527 0.000 0.000 0.297 59 F C 2.643 178.422 175.800 -0.036 0.000 1.094 59 F CA 1.015 58.876 58.000 -0.231 0.000 1.290 59 F CB -0.871 37.974 39.000 -0.258 0.000 1.017 59 F HN 0.275 nan 8.300 nan 0.000 0.483 60 G N -1.628 107.311 108.800 0.233 0.000 2.479 60 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 60 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 60 G C 1.536 176.562 174.900 0.209 0.000 1.115 60 G CA 0.728 45.969 45.100 0.235 0.000 0.757 60 G HN 0.384 nan 8.290 nan 0.000 0.560 61 Y N 0.957 121.235 120.300 -0.036 0.000 2.220 61 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 61 Y C 2.760 178.582 175.900 -0.130 0.000 1.129 61 Y CA 0.971 58.991 58.100 -0.133 0.000 1.161 61 Y CB -0.202 38.125 38.460 -0.222 0.000 0.997 61 Y HN 0.041 nan 8.280 nan 0.000 0.522 62 V N 0.393 120.241 119.914 -0.110 0.000 2.343 62 V HA -0.320 3.800 4.120 0.000 0.000 0.247 62 V C 2.430 178.552 176.094 0.046 0.000 1.051 62 V CA 1.980 64.151 62.300 -0.216 0.000 1.036 62 V CB -0.778 30.842 31.823 -0.339 0.000 0.654 62 V HN 0.406 nan 8.190 nan 0.000 0.451 63 L N 0.400 121.760 121.223 0.228 0.000 2.131 63 L HA -0.069 4.271 4.340 0.000 0.000 0.210 63 L C 2.652 179.689 176.870 0.278 0.000 1.092 63 L CA 1.463 56.523 54.840 0.367 0.000 0.759 63 L CB -1.171 41.117 42.059 0.381 0.000 0.903 63 L HN 0.478 nan 8.230 nan 0.000 0.435 64 G N 0.415 109.292 108.800 0.129 0.000 2.469 64 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 64 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 64 G C 1.568 176.542 174.900 0.123 0.000 1.136 64 G CA 0.871 45.972 45.100 0.001 0.000 0.759 64 G HN 0.228 nan 8.290 nan 0.000 0.562 65 L N 0.363 121.597 121.223 0.020 0.000 2.044 65 L HA 0.183 4.523 4.340 0.000 0.000 0.205 65 L C 2.646 179.670 176.870 0.257 0.000 1.075 65 L CA 1.774 56.673 54.840 0.098 0.000 0.747 65 L CB -0.558 41.523 42.059 0.036 0.000 0.903 65 L HN 0.209 nan 8.230 nan 0.000 0.435 66 R N -0.606 120.086 120.500 0.321 0.000 2.341 66 R HA -0.137 4.203 4.340 0.000 0.000 0.213 66 R C 0.972 177.379 176.300 0.178 0.000 1.082 66 R CA 1.320 57.563 56.100 0.237 0.000 1.017 66 R CB -0.195 30.279 30.300 0.290 0.000 0.860 66 R HN 0.519 nan 8.270 nan 0.000 0.473 67 D N -1.002 119.550 120.400 0.254 0.000 2.366 67 D HA -0.107 4.533 4.640 0.000 0.000 0.205 67 D C -0.042 176.255 176.300 -0.006 0.000 1.022 67 D CA 0.093 54.235 54.000 0.237 0.000 0.868 67 D CB -0.043 41.079 40.800 0.536 0.000 0.953 67 D HN 0.133 nan 8.370 nan 0.000 0.514 68 Y N 2.468 122.662 120.300 -0.177 0.000 2.702 68 Y HA -0.064 4.486 4.550 0.000 0.000 0.336 68 Y C 1.140 176.791 175.900 -0.414 0.000 1.235 68 Y CA 0.523 58.276 58.100 -0.580 0.000 1.492 68 Y CB 0.602 38.882 38.460 -0.299 0.000 1.308 68 Y HN -0.294 nan 8.280 nan 0.000 0.589 69 K N 1.779 121.377 120.400 -1.336 0.000 2.757 69 K HA 0.137 4.457 4.320 0.000 0.000 0.201 69 K C 0.014 175.987 176.600 -1.046 0.000 1.495 69 K CA 0.796 56.491 56.287 -0.986 0.000 1.090 69 K CB 0.657 32.824 32.500 -0.556 0.000 1.796 69 K HN 0.724 nan 8.250 nan 0.000 0.523 70 T N -1.975 112.088 114.554 -0.818 0.000 2.693 70 T HA 0.651 5.001 4.350 0.000 0.000 0.278 70 T C 0.635 175.299 174.700 -0.059 0.000 0.994 70 T CA -0.154 61.716 62.100 -0.383 0.000 1.033 70 T CB 1.455 70.196 68.868 -0.212 0.000 1.342 70 T HN 0.391 nan 8.240 nan 0.000 0.538 71 G N 0.841 109.672 108.800 0.053 0.000 2.726 71 G HA2 -0.103 3.857 3.960 0.000 0.000 0.261 71 G HA3 -0.103 3.857 3.960 0.000 0.000 0.261 71 G C 0.145 175.203 174.900 0.262 0.000 1.352 71 G CA -0.058 45.130 45.100 0.148 0.000 0.906 71 G HN 1.697 nan 8.290 nan 0.000 0.566 72 S N -1.091 114.734 115.700 0.208 0.000 2.549 72 S HA 0.237 4.707 4.470 0.000 0.000 0.286 72 S C 1.576 176.274 174.600 0.163 0.000 1.314 72 S CA 0.385 58.690 58.200 0.175 0.000 1.062 72 S CB 0.886 64.173 63.200 0.145 0.000 0.865 72 S HN 1.601 nan 8.310 nan 0.000 0.498 73 L N 5.567 126.783 121.223 -0.011 0.000 2.109 73 L HA 0.060 4.400 4.340 0.000 0.000 0.207 73 L C 2.411 179.347 176.870 0.111 0.000 1.086 73 L CA 2.071 56.766 54.840 -0.241 0.000 0.760 73 L CB -1.147 40.717 42.059 -0.325 0.000 0.910 73 L HN 0.865 nan 8.230 nan 0.000 0.437 74 T N -0.379 114.314 114.554 0.232 0.000 2.674 74 T HA -0.173 4.178 4.350 0.000 0.000 0.265 74 T C 1.455 176.313 174.700 0.262 0.000 1.039 74 T CA 1.665 63.981 62.100 0.359 0.000 1.150 74 T CB -0.359 68.685 68.868 0.294 0.000 0.864 74 T HN 0.352 nan 8.240 nan 0.000 0.427 75 D N -0.009 120.518 120.400 0.211 0.000 2.116 75 D HA -0.065 4.575 4.640 0.000 0.000 0.193 75 D C 0.864 177.269 176.300 0.174 0.000 0.998 75 D CA 0.548 54.657 54.000 0.182 0.000 0.836 75 D CB -0.256 40.651 40.800 0.179 0.000 0.951 75 D HN 0.459 nan 8.370 nan 0.000 0.449 79 Q N 0.787 120.464 119.800 -0.205 0.000 2.137 79 Q HA 0.026 4.366 4.340 0.000 0.000 0.198 79 Q C 1.844 177.631 176.000 -0.354 0.000 0.960 79 Q CA 1.429 57.078 55.803 -0.256 0.000 0.847 79 Q CB 0.355 28.902 28.738 -0.318 0.000 0.915 79 Q HN 0.076 nan 8.270 nan 0.000 0.448 80 V N 1.801 121.360 119.914 -0.592 0.000 2.295 80 V HA -0.290 3.830 4.120 0.000 0.000 0.246 80 V C 2.332 178.334 176.094 -0.153 0.000 1.049 80 V CA 2.024 63.974 62.300 -0.582 0.000 1.024 80 V CB -0.531 30.819 31.823 -0.789 0.000 0.648 80 V HN 0.330 nan 8.190 nan 0.000 0.447 81 K N -0.068 120.294 120.400 -0.064 0.000 2.103 81 K HA -0.274 4.046 4.320 0.000 0.000 0.207 81 K C 2.117 178.693 176.600 -0.039 0.000 1.048 81 K CA 2.016 58.283 56.287 -0.033 0.000 0.930 81 K CB -0.067 32.393 32.500 -0.066 0.000 0.716 81 K HN 0.406 nan 8.250 nan 0.000 0.444 82 E N -0.105 120.072 120.200 -0.039 0.000 2.152 82 E HA -0.077 4.274 4.350 0.000 0.000 0.192 82 E C 1.590 178.194 176.600 0.006 0.000 0.983 82 E CA 1.488 57.885 56.400 -0.005 0.000 0.818 82 E CB -0.060 29.636 29.700 -0.008 0.000 0.758 82 E HN 0.260 nan 8.360 nan 0.000 0.467 83 T N 0.365 114.918 114.554 -0.001 0.000 2.904 83 T HA -0.075 4.275 4.350 0.000 0.000 0.267 83 T C 1.423 176.147 174.700 0.040 0.000 1.059 83 T CA 0.704 62.824 62.100 0.034 0.000 1.137 83 T CB -0.106 68.810 68.868 0.080 0.000 0.879 83 T HN 0.045 nan 8.240 nan 0.000 0.467 84 L N 0.950 122.195 121.223 0.036 0.000 2.131 84 L HA 0.260 4.600 4.340 0.000 0.000 0.206 84 L C 2.635 179.473 176.870 -0.053 0.000 1.087 84 L CA 1.144 55.989 54.840 0.008 0.000 0.767 84 L CB -0.966 41.100 42.059 0.011 0.000 0.917 84 L HN 0.207 nan 8.230 nan 0.000 0.441 85 A N -1.089 121.701 122.820 -0.049 0.000 2.014 85 A HA -0.170 4.150 4.320 0.000 0.000 0.218 85 A C 2.374 179.988 177.584 0.050 0.000 1.163 85 A CA 1.018 53.021 52.037 -0.057 0.000 0.652 85 A CB -0.522 18.533 19.000 0.093 0.000 0.808 85 A HN 0.348 nan 8.150 nan 0.000 0.449 86 R N 0.396 120.928 120.500 0.053 0.000 2.323 86 R HA -0.055 4.285 4.340 0.000 0.000 0.198 86 R C 1.797 178.123 176.300 0.043 0.000 0.988 86 R CA 1.248 57.389 56.100 0.067 0.000 1.041 86 R CB -0.361 29.969 30.300 0.051 0.000 0.926 86 R HN 0.713 nan 8.270 nan 0.000 0.476 87 T N -2.017 112.545 114.554 0.013 0.000 2.668 87 T HA 0.013 4.363 4.350 0.000 0.000 0.258 87 T C 0.838 175.543 174.700 0.009 0.000 1.051 87 T CA 0.486 62.586 62.100 0.000 0.000 1.155 87 T CB 0.076 68.929 68.868 -0.024 0.000 0.864 87 T HN 0.130 nan 8.240 nan 0.000 0.413 88 R N 1.530 122.031 120.500 0.001 0.000 2.514 88 R HA 0.390 4.730 4.340 0.000 0.000 0.296 88 R C -2.379 173.970 176.300 0.082 0.000 1.012 88 R CA -2.000 54.122 56.100 0.036 0.000 0.897 88 R CB 2.162 32.477 30.300 0.025 0.000 1.184 88 R HN 0.151 nan 8.270 nan 0.000 0.440 89 P HA -0.176 nan 4.420 nan 0.000 0.208 89 P C 1.031 178.415 177.300 0.140 0.000 1.189 89 P CA 1.397 64.598 63.100 0.169 0.000 0.931 89 P CB 0.139 31.884 31.700 0.075 0.000 0.783 90 T N 0.310 114.814 114.554 -0.084 0.000 2.565 90 T HA -0.198 4.152 4.350 0.000 0.000 0.265 90 T C 1.100 175.670 174.700 -0.217 0.000 1.082 90 T CA 1.653 63.563 62.100 -0.317 0.000 1.173 90 T CB -1.351 66.913 68.868 -1.008 0.000 0.864 90 T HN 0.273 nan 8.240 nan 0.000 0.425 91 A N 1.244 123.933 122.820 -0.219 0.000 2.522 91 A HA 0.313 4.633 4.320 0.000 0.000 0.256 91 A C 1.461 179.110 177.584 0.109 0.000 1.086 91 A CA -0.141 51.844 52.037 -0.086 0.000 0.763 91 A CB 0.191 19.151 19.000 -0.067 0.000 1.024 91 A HN 0.310 nan 8.150 nan 0.000 0.502 92 V N 3.215 123.211 119.914 0.135 0.000 3.129 92 V HA -0.112 4.008 4.120 0.000 0.000 0.259 92 V C 1.749 177.998 176.094 0.259 0.000 1.116 92 V CA 2.007 64.505 62.300 0.329 0.000 1.127 92 V CB -0.950 30.962 31.823 0.147 0.000 0.742 92 V HN 0.947 nan 8.190 nan 0.000 0.474 93 N N 0.485 119.236 118.700 0.085 0.000 2.149 93 N HA -0.188 4.552 4.740 0.000 0.000 0.188 93 N C 1.544 177.140 175.510 0.143 0.000 1.019 93 N CA 1.719 54.822 53.050 0.089 0.000 0.857 93 N CB -0.462 38.020 38.487 -0.008 0.000 0.997 93 N HN 0.485 nan 8.380 nan 0.000 0.426 94 L N 0.001 121.172 121.223 -0.087 0.000 2.012 94 L HA -0.088 4.252 4.340 0.000 0.000 0.210 94 L C 1.418 178.066 176.870 -0.370 0.000 1.073 94 L CA 1.689 56.335 54.840 -0.323 0.000 0.748 94 L CB -0.794 40.877 42.059 -0.646 0.000 0.891 94 L HN 0.096 nan 8.230 nan 0.000 0.431 95 F N -2.183 117.794 119.950 0.045 0.000 2.206 95 F HA -0.127 4.401 4.527 0.000 0.000 0.298 95 F C 2.254 178.076 175.800 0.036 0.000 1.090 95 F CA 1.363 59.370 58.000 0.012 0.000 1.323 95 F CB -1.205 37.803 39.000 0.014 0.000 1.028 95 F HN 0.253 nan 8.300 nan 0.000 0.492 96 W N 1.585 122.929 121.300 0.073 0.000 2.358 96 W HA -0.175 4.485 4.660 0.000 0.000 0.303 96 W C 2.340 178.823 176.519 -0.061 0.000 1.208 96 W CA 2.088 59.439 57.345 0.010 0.000 1.274 96 W CB -0.434 29.032 29.460 0.010 0.000 1.138 96 W HN -0.022 nan 8.180 nan 0.000 0.515 97 A N 0.502 123.315 122.820 -0.012 0.000 1.855 97 A HA -0.153 4.167 4.320 0.000 0.000 0.215 97 A C 2.131 179.478 177.584 -0.396 0.000 1.191 97 A CA 1.807 53.661 52.037 -0.304 0.000 0.613 97 A CB -1.183 17.779 19.000 -0.063 0.000 0.829 97 A HN 0.361 nan 8.150 nan 0.000 0.442 98 L N -0.270 120.764 121.223 -0.314 0.000 2.013 98 L HA -0.278 4.063 4.340 0.000 0.000 0.212 98 L C 2.412 179.019 176.870 -0.438 0.000 1.073 98 L CA 1.956 56.535 54.840 -0.434 0.000 0.753 98 L CB -0.848 41.018 42.059 -0.322 0.000 0.890 98 L HN 0.540 nan 8.230 nan 0.000 0.432 99 N N -0.682 117.853 118.700 -0.276 0.000 2.120 99 N HA -0.167 4.573 4.740 0.000 0.000 0.188 99 N C 1.244 176.580 175.510 -0.290 0.000 1.024 99 N CA 0.280 53.199 53.050 -0.219 0.000 0.852 99 N CB 0.009 38.433 38.487 -0.106 0.000 1.003 99 N HN 0.234 nan 8.380 nan 0.000 0.424 103 K N 1.241 121.563 120.400 -0.129 0.000 2.025 103 K HA -0.040 4.281 4.320 0.000 0.000 0.207 103 K C 1.898 178.503 176.600 0.007 0.000 1.049 103 K CA 1.599 57.891 56.287 0.008 0.000 0.933 103 K CB 0.102 32.590 32.500 -0.019 0.000 0.714 103 K HN 0.057 nan 8.250 nan 0.000 0.438 104 V N 1.503 121.397 119.914 -0.034 0.000 2.287 104 V HA -0.260 3.860 4.120 0.000 0.000 0.248 104 V C 2.133 178.249 176.094 0.038 0.000 1.053 104 V CA 2.044 64.336 62.300 -0.013 0.000 1.027 104 V CB -0.709 31.088 31.823 -0.042 0.000 0.646 104 V HN 0.369 nan 8.190 nan 0.000 0.447 105 F N 0.971 120.857 119.950 -0.108 0.000 2.065 105 F HA -0.236 4.291 4.527 0.000 0.000 0.298 105 F C 2.047 177.824 175.800 -0.039 0.000 1.112 105 F CA 1.700 59.628 58.000 -0.120 0.000 1.212 105 F CB -0.783 38.099 39.000 -0.196 0.000 0.975 105 F HN 0.172 nan 8.300 nan 0.000 0.476 106 F N 1.000 120.757 119.950 -0.321 0.000 2.307 106 F HA -0.135 4.392 4.527 0.000 0.000 0.301 106 F C 2.154 177.781 175.800 -0.287 0.000 1.076 106 F CA 1.432 59.178 58.000 -0.423 0.000 1.383 106 F CB -1.054 37.837 39.000 -0.181 0.000 1.055 106 F HN 0.219 nan 8.300 nan 0.000 0.526 107 E N -1.107 119.089 120.200 -0.007 0.000 2.476 107 E HA 0.062 4.412 4.350 0.000 0.000 0.196 107 E C 0.260 176.834 176.600 -0.044 0.000 1.029 107 E CA 0.100 56.487 56.400 -0.022 0.000 0.896 107 E CB -0.070 29.631 29.700 0.000 0.000 1.012 107 E HN 0.406 nan 8.360 nan 0.000 0.475 108 N N -0.689 117.967 118.700 -0.074 0.000 2.039 108 N HA 0.109 4.849 4.740 0.000 0.000 0.228 108 N C 0.886 176.365 175.510 -0.051 0.000 1.369 108 N CA 0.283 53.309 53.050 -0.040 0.000 0.806 108 N CB 0.757 39.245 38.487 0.001 0.000 1.190 108 N HN 0.035 nan 8.380 nan 0.000 0.506 109 A N 0.547 123.260 122.820 -0.178 0.000 2.032 109 A HA -0.194 4.126 4.320 0.000 0.000 0.221 109 A C 1.374 178.931 177.584 -0.046 0.000 1.165 109 A CA 1.654 53.577 52.037 -0.189 0.000 0.645 109 A CB -0.196 18.522 19.000 -0.470 0.000 0.807 109 A HN 0.196 nan 8.150 nan 0.000 0.453 110 D N -1.073 119.301 120.400 -0.044 0.000 2.354 110 D HA 0.027 4.667 4.640 0.000 0.000 0.209 110 D C 0.410 176.715 176.300 0.008 0.000 1.015 110 D CA 0.030 54.022 54.000 -0.013 0.000 0.867 110 D CB 0.013 40.800 40.800 -0.021 0.000 0.933 110 D HN 0.219 nan 8.370 nan 0.000 0.520 111 R N 1.502 122.009 120.500 0.012 0.000 2.491 111 R HA 0.034 4.374 4.340 0.000 0.000 0.283 111 R C 1.210 177.537 176.300 0.045 0.000 1.072 111 R CA 0.094 56.210 56.100 0.025 0.000 1.048 111 R CB 1.003 31.318 30.300 0.025 0.000 0.983 111 R HN 0.219 nan 8.270 nan 0.000 0.450 112 E N 2.369 122.596 120.200 0.044 0.000 2.274 112 E HA -0.134 4.216 4.350 0.000 0.000 0.194 112 E C 0.310 176.954 176.600 0.074 0.000 0.996 112 E CA 0.771 57.204 56.400 0.056 0.000 0.840 112 E CB 0.222 29.948 29.700 0.043 0.000 0.772 112 E HN 0.503 nan 8.360 nan 0.000 0.491 113 N N 1.354 120.097 118.700 0.071 0.000 2.455 113 N HA -0.046 4.694 4.740 0.000 0.000 0.258 113 N C 1.156 176.729 175.510 0.105 0.000 1.158 113 N CA -0.046 53.059 53.050 0.091 0.000 0.893 113 N CB 0.557 39.086 38.487 0.069 0.000 1.173 113 N HN 0.165 nan 8.380 nan 0.000 0.503 114 L N 0.304 121.599 121.223 0.119 0.000 1.970 114 L HA -0.012 4.328 4.340 0.000 0.000 0.212 114 L C 1.965 178.911 176.870 0.126 0.000 1.071 114 L CA 1.586 56.499 54.840 0.121 0.000 0.751 114 L CB -0.912 41.235 42.059 0.147 0.000 0.889 114 L HN 0.196 nan 8.230 nan 0.000 0.432 115 F N 0.448 120.428 119.950 0.050 0.000 2.120 115 F HA -0.278 4.249 4.527 0.000 0.000 0.300 115 F C 2.230 178.070 175.800 0.067 0.000 1.095 115 F CA 2.001 60.035 58.000 0.057 0.000 1.249 115 F CB -0.084 38.962 39.000 0.077 0.000 0.995 115 F HN 0.224 nan 8.300 nan 0.000 0.480 116 E N 0.540 120.891 120.200 0.252 0.000 2.072 116 E HA -0.166 4.184 4.350 0.000 0.000 0.191 116 E C 2.255 178.865 176.600 0.017 0.000 0.985 116 E CA 1.661 58.156 56.400 0.160 0.000 0.801 116 E CB -0.392 29.402 29.700 0.157 0.000 0.750 116 E HN 0.489 nan 8.360 nan 0.000 0.452 117 I N 0.268 120.841 120.570 0.005 0.000 2.163 117 I HA -0.257 3.913 4.170 0.000 0.000 0.240 117 I C 2.136 178.193 176.117 -0.100 0.000 1.081 117 I CA 0.963 62.243 61.300 -0.033 0.000 1.353 117 I CB -0.296 37.701 38.000 -0.004 0.000 1.054 117 I HN 0.091 nan 8.210 nan 0.000 0.407 118 L N 0.430 121.569 121.223 -0.139 0.000 1.994 118 L HA -0.237 4.103 4.340 0.000 0.000 0.208 118 L C 2.689 179.359 176.870 -0.333 0.000 1.071 118 L CA 1.687 56.399 54.840 -0.213 0.000 0.745 118 L CB -0.815 41.101 42.059 -0.239 0.000 0.892 118 L HN 0.351 nan 8.230 nan 0.000 0.431 119 E N 0.465 120.412 120.200 -0.422 0.000 2.171 119 E HA -0.289 4.061 4.350 0.000 0.000 0.197 119 E C 1.951 178.371 176.600 -0.300 0.000 0.997 119 E CA 1.267 57.412 56.400 -0.425 0.000 0.810 119 E CB -0.081 29.459 29.700 -0.266 0.000 0.738 119 E HN 0.432 nan 8.360 nan 0.000 0.467 120 N N 0.322 118.905 118.700 -0.196 0.000 2.120 120 N HA -0.160 4.580 4.740 0.000 0.000 0.188 120 N C 1.726 177.112 175.510 -0.206 0.000 1.024 120 N CA 0.985 53.944 53.050 -0.152 0.000 0.852 120 N CB 0.011 38.442 38.487 -0.093 0.000 1.003 120 N HN 0.223 nan 8.380 nan 0.000 0.424 121 E N 0.966 121.028 120.200 -0.229 0.000 2.051 121 E HA -0.086 4.264 4.350 0.000 0.000 0.192 121 E C 1.892 178.295 176.600 -0.329 0.000 0.991 121 E CA 0.789 57.046 56.400 -0.239 0.000 0.799 121 E CB -0.398 29.168 29.700 -0.224 0.000 0.748 121 E HN 0.360 nan 8.360 nan 0.000 0.449 122 A N 1.038 123.552 122.820 -0.510 0.000 1.917 122 A HA -0.207 4.114 4.320 0.000 0.000 0.219 122 A C 2.270 179.507 177.584 -0.578 0.000 1.182 122 A CA 1.373 52.906 52.037 -0.841 0.000 0.633 122 A CB -0.647 17.357 19.000 -1.660 0.000 0.819 122 A HN 0.177 nan 8.150 nan 0.000 0.448 123 L N -0.202 120.799 121.223 -0.370 0.000 1.994 123 L HA -0.048 4.292 4.340 0.000 0.000 0.208 123 L C 1.634 178.400 176.870 -0.173 0.000 1.071 123 L CA 1.789 56.550 54.840 -0.130 0.000 0.745 123 L CB -0.676 41.281 42.059 -0.171 0.000 0.892 123 L HN 0.462 nan 8.230 nan 0.000 0.431 127 Y N 1.994 122.343 120.300 0.081 0.000 2.403 127 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 127 Y C 2.188 178.118 175.900 0.051 0.000 1.143 127 Y CA 1.684 59.822 58.100 0.063 0.000 1.257 127 Y CB -0.197 38.294 38.460 0.053 0.000 0.984 127 Y HN 0.567 nan 8.280 nan 0.000 0.550 128 E N -0.739 119.589 120.200 0.213 0.000 2.122 128 E HA -0.144 4.206 4.350 0.000 0.000 0.190 128 E C 1.593 178.261 176.600 0.113 0.000 0.977 128 E CA 0.841 57.326 56.400 0.142 0.000 0.820 128 E CB -0.053 29.731 29.700 0.139 0.000 0.770 128 E HN 0.412 nan 8.360 nan 0.000 0.462 129 D N 1.272 121.750 120.400 0.129 0.000 2.097 129 D HA -0.172 4.468 4.640 0.000 0.000 0.195 129 D C 1.946 178.290 176.300 0.073 0.000 0.989 129 D CA 0.900 54.960 54.000 0.100 0.000 0.827 129 D CB -0.027 40.846 40.800 0.121 0.000 0.966 129 D HN 0.133 nan 8.370 nan 0.000 0.456 130 I N 0.013 120.622 120.570 0.064 0.000 2.226 130 I HA -0.210 3.961 4.170 0.000 0.000 0.245 130 I C 1.684 177.788 176.117 -0.023 0.000 1.100 130 I CA 1.281 62.597 61.300 0.027 0.000 1.374 130 I CB -0.045 37.944 38.000 -0.018 0.000 1.057 130 I HN 0.018 nan 8.210 nan 0.000 0.413 131 E N 0.425 120.619 120.200 -0.011 0.000 2.072 131 E HA -0.147 4.204 4.350 0.000 0.000 0.191 131 E C 2.352 178.939 176.600 -0.021 0.000 0.985 131 E CA 1.210 57.591 56.400 -0.032 0.000 0.801 131 E CB -0.434 29.270 29.700 0.006 0.000 0.750 131 E HN 0.427 nan 8.360 nan 0.000 0.452 132 V N 2.112 122.034 119.914 0.013 0.000 2.407 132 V HA -0.275 3.845 4.120 0.000 0.000 0.248 132 V C 1.848 177.953 176.094 0.019 0.000 1.055 132 V CA 1.901 64.209 62.300 0.013 0.000 1.049 132 V CB -0.702 31.130 31.823 0.014 0.000 0.662 132 V HN 0.279 nan 8.190 nan 0.000 0.455 133 N N -0.088 118.639 118.700 0.046 0.000 2.058 133 N HA -0.164 4.576 4.740 0.000 0.000 0.191 133 N C 1.828 177.437 175.510 0.165 0.000 1.037 133 N CA 1.104 54.229 53.050 0.126 0.000 0.848 133 N CB -0.195 38.413 38.487 0.201 0.000 1.021 133 N HN 0.428 nan 8.380 nan 0.000 0.422 134 K N 0.667 121.027 120.400 -0.067 0.000 2.211 134 K HA -0.098 4.222 4.320 0.000 0.000 0.204 134 K C 1.955 178.512 176.600 -0.072 0.000 1.047 134 K CA 0.990 57.064 56.287 -0.355 0.000 0.935 134 K CB -0.077 32.067 32.500 -0.595 0.000 0.728 134 K HN 0.219 nan 8.250 nan 0.000 0.452 135 A N 1.333 124.135 122.820 -0.029 0.000 1.898 135 A HA -0.051 4.269 4.320 0.000 0.000 0.214 135 A C 2.068 179.665 177.584 0.021 0.000 1.183 135 A CA 0.763 52.795 52.037 -0.008 0.000 0.622 135 A CB -0.318 18.676 19.000 -0.010 0.000 0.824 135 A HN 0.118 nan 8.150 nan 0.000 0.444 136 I N -0.122 120.473 120.570 0.041 0.000 2.179 136 I HA -0.205 3.965 4.170 0.000 0.000 0.242 136 I C 2.731 178.878 176.117 0.050 0.000 1.088 136 I CA 1.155 62.476 61.300 0.034 0.000 1.357 136 I CB -0.716 37.305 38.000 0.036 0.000 1.051 136 I HN 0.395 nan 8.210 nan 0.000 0.409 137 G N 0.948 109.829 108.800 0.135 0.000 2.446 137 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 137 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 137 G C 1.737 176.687 174.900 0.084 0.000 1.168 137 G CA 0.777 45.969 45.100 0.153 0.000 0.771 137 G HN 0.306 nan 8.290 nan 0.000 0.551 138 K N 0.191 120.637 120.400 0.076 0.000 2.032 138 K HA -0.097 4.224 4.320 0.000 0.000 0.209 138 K C 2.411 179.010 176.600 -0.001 0.000 1.048 138 K CA 1.308 57.613 56.287 0.029 0.000 0.927 138 K CB -0.142 32.364 32.500 0.010 0.000 0.712 138 K HN 0.168 nan 8.250 nan 0.000 0.441 139 N N 0.035 118.729 118.700 -0.009 0.000 2.244 139 N HA -0.096 4.644 4.740 0.000 0.000 0.183 139 N C 1.826 177.296 175.510 -0.067 0.000 1.016 139 N CA 1.280 54.311 53.050 -0.032 0.000 0.866 139 N CB -0.247 38.224 38.487 -0.027 0.000 0.980 139 N HN 0.311 nan 8.380 nan 0.000 0.430 140 G N 0.590 109.347 108.800 -0.072 0.000 2.408 140 G HA2 -0.049 3.911 3.960 0.000 0.000 0.215 140 G HA3 -0.049 3.911 3.960 0.000 0.000 0.215 140 G C 1.689 176.513 174.900 -0.127 0.000 1.156 140 G CA 0.824 45.843 45.100 -0.135 0.000 0.793 140 G HN 0.377 nan 8.290 nan 0.000 0.535 141 A N 0.983 123.763 122.820 -0.067 0.000 1.927 141 A HA -0.221 4.099 4.320 0.000 0.000 0.220 141 A C 2.272 179.820 177.584 -0.060 0.000 1.185 141 A CA 2.092 54.099 52.037 -0.051 0.000 0.639 141 A CB -0.569 18.420 19.000 -0.018 0.000 0.820 141 A HN 0.459 nan 8.150 nan 0.000 0.451 142 Q N -0.726 119.038 119.800 -0.061 0.000 2.297 142 Q HA -0.066 4.274 4.340 0.000 0.000 0.208 142 Q C 1.633 177.590 176.000 -0.072 0.000 0.981 142 Q CA 1.126 56.896 55.803 -0.055 0.000 0.876 142 Q CB -0.304 28.405 28.738 -0.047 0.000 0.921 142 Q HN 0.728 nan 8.270 nan 0.000 0.446 143 L N 0.039 121.187 121.223 -0.126 0.000 2.529 143 L HA 0.083 4.423 4.340 0.000 0.000 0.223 143 L C 0.279 177.100 176.870 -0.082 0.000 1.113 143 L CA -0.206 54.540 54.840 -0.157 0.000 0.861 143 L CB 0.326 42.129 42.059 -0.427 0.000 1.012 143 L HN 0.139 nan 8.230 nan 0.000 0.461 144 I N 1.572 122.101 120.570 -0.068 0.000 2.307 144 I HA 0.168 4.338 4.170 0.000 0.000 0.287 144 I C 0.196 176.300 176.117 -0.021 0.000 1.054 144 I CA -0.509 60.773 61.300 -0.029 0.000 1.218 144 I CB 0.668 38.645 38.000 -0.038 0.000 1.398 144 I HN -0.034 nan 8.210 nan 0.000 0.475 145 K N 3.681 124.075 120.400 -0.010 0.000 2.412 145 K HA -0.006 4.315 4.320 0.000 0.000 0.281 145 K C 0.037 176.625 176.600 -0.020 0.000 1.027 145 K CA -0.237 56.042 56.287 -0.013 0.000 0.989 145 K CB 0.690 33.184 32.500 -0.009 0.000 0.935 145 K HN 0.508 nan 8.250 nan 0.000 0.475 146 D N 0.600 120.989 120.400 -0.018 0.000 2.548 146 D HA 0.006 4.646 4.640 0.000 0.000 0.231 146 D C 0.905 177.191 176.300 -0.024 0.000 1.142 146 D CA 1.832 55.821 54.000 -0.019 0.000 0.866 146 D CB 0.280 41.071 40.800 -0.014 0.000 1.190 146 D HN 0.687 nan 8.370 nan 0.000 0.469 147 G N 2.235 111.019 108.800 -0.026 0.000 2.176 147 G HA2 -0.200 3.760 3.960 0.000 0.000 0.252 147 G HA3 -0.200 3.760 3.960 0.000 0.000 0.252 147 G C 0.179 175.049 174.900 -0.049 0.000 1.024 147 G CA 0.579 45.661 45.100 -0.031 0.000 0.755 147 G HN 0.995 nan 8.290 nan 0.000 0.507 148 S N -1.314 114.351 115.700 -0.057 0.000 2.681 148 S HA 0.825 5.295 4.470 0.000 0.000 0.299 148 S C -0.152 174.374 174.600 -0.123 0.000 1.113 148 S CA -0.118 58.031 58.200 -0.085 0.000 1.013 148 S CB 2.391 65.550 63.200 -0.067 0.000 1.076 148 S HN 0.495 nan 8.310 nan 0.000 0.534 149 T N 1.890 116.326 114.554 -0.196 0.000 2.756 149 T HA 0.533 4.883 4.350 0.000 0.000 0.290 149 T C -0.736 173.790 174.700 -0.290 0.000 0.985 149 T CA -0.217 61.693 62.100 -0.318 0.000 0.955 149 T CB -0.073 68.452 68.868 -0.571 0.000 0.930 149 T HN 0.467 nan 8.240 nan 0.000 0.451 150 I N 3.884 124.336 120.570 -0.197 0.000 2.377 150 I HA 0.437 4.607 4.170 0.000 0.000 0.293 150 I C -0.269 175.800 176.117 -0.080 0.000 0.987 150 I CA -0.770 60.459 61.300 -0.118 0.000 1.185 150 I CB 1.524 39.493 38.000 -0.051 0.000 1.341 150 I HN 0.451 nan 8.210 nan 0.000 0.455 151 L N 6.784 127.976 121.223 -0.052 0.000 2.312 151 L HA 0.711 5.051 4.340 0.000 0.000 0.281 151 L C -0.106 176.797 176.870 0.056 0.000 1.070 151 L CA 0.623 55.494 54.840 0.053 0.000 0.805 151 L CB 1.134 43.237 42.059 0.073 0.000 1.174 151 L HN 0.740 nan 8.230 nan 0.000 0.434 152 T N 2.037 116.654 114.554 0.105 0.000 2.858 152 T HA 0.523 4.873 4.350 0.000 0.000 0.285 152 T C -1.477 173.334 174.700 0.184 0.000 1.052 152 T CA -0.516 61.642 62.100 0.096 0.000 1.009 152 T CB 1.334 70.242 68.868 0.066 0.000 1.241 152 T HN 0.663 nan 8.240 nan 0.000 0.542 153 H N -1.479 117.614 119.070 0.037 0.000 2.961 153 H HA 0.550 5.106 4.556 0.000 0.000 0.371 153 H C 0.309 175.666 175.328 0.048 0.000 1.190 153 H CA 0.044 56.125 56.048 0.054 0.000 1.138 153 H CB 1.203 31.009 29.762 0.072 0.000 1.816 153 H HN 1.021 nan 8.280 nan 0.000 0.551 154 C N 2.799 121.922 119.300 -0.296 0.000 0.168 154 C HA -0.300 4.160 4.460 0.000 0.000 0.017 154 C C 0.172 175.142 174.990 -0.034 0.000 0.171 154 C CA 1.433 60.366 59.018 -0.140 0.000 0.499 154 C CB -1.552 26.173 27.740 -0.024 0.000 3.212 154 C HN 1.069 nan 8.230 nan 0.000 1.118 155 N N 0.303 119.010 118.700 0.011 0.000 2.617 155 N HA 0.613 5.353 4.740 0.000 0.000 0.263 155 N C -0.578 174.957 175.510 0.042 0.000 1.074 155 N CA 0.473 53.541 53.050 0.029 0.000 0.841 155 N CB 1.191 39.700 38.487 0.037 0.000 1.221 155 N HN 1.054 nan 8.380 nan 0.000 0.529 156 A N 2.251 125.092 122.820 0.035 0.000 3.213 156 A HA 0.650 4.970 4.320 0.000 0.000 0.308 156 A C 0.576 178.167 177.584 0.012 0.000 1.177 156 A CA -0.151 51.905 52.037 0.032 0.000 1.010 156 A CB -0.330 18.688 19.000 0.030 0.000 1.092 156 A HN 0.650 nan 8.150 nan 0.000 0.583 157 G N -0.916 107.895 108.800 0.019 0.000 3.264 157 G HA2 0.508 4.468 3.960 0.000 0.000 0.168 157 G HA3 0.508 4.468 3.960 0.000 0.000 0.168 157 G C 1.170 176.087 174.900 0.028 0.000 1.145 157 G CA 0.348 45.447 45.100 -0.002 0.000 0.855 157 G HN 0.615 nan 8.290 nan 0.000 0.629 158 A N -0.471 122.369 122.820 0.032 0.000 1.873 158 A HA -0.020 4.300 4.320 0.000 0.000 0.218 158 A C 2.376 180.022 177.584 0.103 0.000 1.193 158 A CA 1.773 53.855 52.037 0.075 0.000 0.629 158 A CB -0.823 18.226 19.000 0.081 0.000 0.826 158 A HN 0.413 nan 8.150 nan 0.000 0.447 159 L N -1.162 120.129 121.223 0.114 0.000 2.456 159 L HA -0.064 4.276 4.340 0.000 0.000 0.224 159 L C 2.515 179.435 176.870 0.082 0.000 1.148 159 L CA 0.618 55.521 54.840 0.105 0.000 0.825 159 L CB -0.256 41.862 42.059 0.098 0.000 0.937 159 L HN 0.456 nan 8.230 nan 0.000 0.450 160 A N -0.950 121.916 122.820 0.076 0.000 2.308 160 A HA 0.175 4.495 4.320 0.000 0.000 0.217 160 A C 1.032 178.659 177.584 0.072 0.000 1.216 160 A CA 0.708 52.787 52.037 0.070 0.000 0.864 160 A CB -0.197 18.841 19.000 0.063 0.000 0.902 160 A HN 0.391 nan 8.150 nan 0.000 0.499 161 T N -5.771 108.832 114.554 0.082 0.000 2.669 161 T HA 0.415 4.765 4.350 0.000 0.000 0.283 161 T C 0.824 175.589 174.700 0.107 0.000 1.019 161 T CA 0.224 62.378 62.100 0.089 0.000 1.039 161 T CB 0.849 69.769 68.868 0.087 0.000 1.374 161 T HN -0.017 nan 8.240 nan 0.000 0.523 162 V N 0.445 120.429 119.914 0.116 0.000 2.515 162 V HA 0.154 4.275 4.120 0.000 0.000 0.250 162 V C 0.732 176.894 176.094 0.113 0.000 1.058 162 V CA 2.105 64.480 62.300 0.125 0.000 1.064 162 V CB -1.033 30.870 31.823 0.133 0.000 0.675 162 V HN 1.037 nan 8.190 nan 0.000 0.461 163 D N -5.662 114.808 120.400 0.117 0.000 2.808 163 D HA 0.202 4.842 4.640 0.000 0.000 0.294 163 D C -0.172 176.251 176.300 0.204 0.000 1.278 163 D CA -0.301 53.779 54.000 0.133 0.000 0.756 163 D CB 0.336 41.199 40.800 0.104 0.000 1.271 163 D HN -0.104 nan 8.370 nan 0.000 0.425 164 Y N 0.763 121.075 120.300 0.021 0.000 2.742 164 Y HA -0.325 4.225 4.550 0.000 0.000 0.485 164 Y C 0.780 176.689 175.900 0.015 0.000 1.119 164 Y CA 4.098 62.204 58.100 0.011 0.000 2.917 164 Y CB -1.421 37.041 38.460 0.002 0.000 0.951 164 Y HN 1.558 nan 8.280 nan 0.000 0.562 165 G N -2.007 106.854 108.800 0.102 0.000 2.603 165 G HA2 0.182 4.142 3.960 0.000 0.000 0.686 165 G HA3 0.182 4.142 3.960 0.000 0.000 0.686 165 G C 0.448 175.362 174.900 0.023 0.000 1.286 165 G CA 0.494 45.602 45.100 0.013 0.000 0.871 165 G HN 1.211 nan 8.290 nan 0.000 0.568 166 T N -2.739 111.817 114.554 0.004 0.000 3.146 166 T HA 0.550 4.900 4.350 0.000 0.000 0.235 166 T C 2.629 177.314 174.700 -0.024 0.000 0.985 166 T CA 2.179 64.284 62.100 0.008 0.000 1.265 166 T CB -0.460 68.413 68.868 0.008 0.000 0.946 166 T HN 2.030 nan 8.240 nan 0.000 0.418 167 A N 1.146 123.950 122.820 -0.028 0.000 1.929 167 A HA 0.355 4.675 4.320 0.000 0.000 0.216 167 A C 2.403 179.949 177.584 -0.063 0.000 1.176 167 A CA 0.896 52.910 52.037 -0.038 0.000 0.628 167 A CB -0.944 18.043 19.000 -0.022 0.000 0.816 167 A HN 0.524 nan 8.150 nan 0.000 0.444 168 L N -0.773 120.402 121.223 -0.080 0.000 2.395 168 L HA -0.007 4.333 4.340 0.000 0.000 0.218 168 L C 2.631 179.355 176.870 -0.244 0.000 1.130 168 L CA 0.617 55.384 54.840 -0.122 0.000 0.826 168 L CB -0.486 41.513 42.059 -0.099 0.000 0.941 168 L HN 0.491 nan 8.230 nan 0.000 0.451 169 G N -0.205 108.426 108.800 -0.282 0.000 2.402 169 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 169 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 169 G C 1.573 176.320 174.900 -0.254 0.000 1.162 169 G CA 0.638 45.413 45.100 -0.542 0.000 0.777 169 G HN 0.153 nan 8.290 nan 0.000 0.539 170 V N 1.199 121.051 119.914 -0.103 0.000 2.392 170 V HA -0.178 3.942 4.120 0.000 0.000 0.249 170 V C 2.750 178.803 176.094 -0.069 0.000 1.059 170 V CA 1.486 63.754 62.300 -0.054 0.000 1.051 170 V CB -0.362 31.425 31.823 -0.061 0.000 0.658 170 V HN 0.395 nan 8.190 nan 0.000 0.455 171 I N -0.455 120.056 120.570 -0.099 0.000 2.163 171 I HA -0.209 3.962 4.170 0.000 0.000 0.240 171 I C 2.755 178.819 176.117 -0.088 0.000 1.081 171 I CA 1.505 62.756 61.300 -0.081 0.000 1.353 171 I CB -0.447 37.508 38.000 -0.075 0.000 1.054 171 I HN 0.193 nan 8.210 nan 0.000 0.407 172 R N 0.892 121.295 120.500 -0.161 0.000 2.105 172 R HA -0.169 4.171 4.340 0.000 0.000 0.239 172 R C 2.382 178.673 176.300 -0.014 0.000 1.135 172 R CA 1.540 57.559 56.100 -0.136 0.000 0.967 172 R CB -0.521 29.589 30.300 -0.316 0.000 0.861 172 R HN 0.392 nan 8.270 nan 0.000 0.442 173 A N 1.177 124.012 122.820 0.026 0.000 1.930 173 A HA -0.019 4.301 4.320 0.000 0.000 0.217 173 A C 2.364 179.971 177.584 0.038 0.000 1.175 173 A CA 1.415 53.515 52.037 0.105 0.000 0.627 173 A CB -0.484 18.603 19.000 0.146 0.000 0.815 173 A HN 0.377 nan 8.150 nan 0.000 0.443 174 A N -0.524 122.298 122.820 0.004 0.000 1.930 174 A HA 0.040 4.360 4.320 0.000 0.000 0.217 174 A C 2.183 179.765 177.584 -0.004 0.000 1.175 174 A CA 1.690 53.723 52.037 -0.007 0.000 0.627 174 A CB -0.784 18.203 19.000 -0.022 0.000 0.815 174 A HN 0.359 nan 8.150 nan 0.000 0.443 175 V N -0.014 119.896 119.914 -0.006 0.000 2.427 175 V HA -0.239 3.881 4.120 0.000 0.000 0.248 175 V C 2.342 178.440 176.094 0.007 0.000 1.051 175 V CA 2.180 64.478 62.300 -0.003 0.000 1.048 175 V CB -0.817 31.000 31.823 -0.010 0.000 0.666 175 V HN 0.626 nan 8.190 nan 0.000 0.456 176 E N 0.799 121.012 120.200 0.021 0.000 2.110 176 E HA -0.181 4.169 4.350 0.000 0.000 0.193 176 E C 2.273 178.884 176.600 0.019 0.000 0.988 176 E CA 1.535 57.953 56.400 0.029 0.000 0.804 176 E CB -0.214 29.520 29.700 0.057 0.000 0.745 176 E HN 0.748 nan 8.360 nan 0.000 0.458 177 S N -0.595 115.114 115.700 0.016 0.000 2.507 177 S HA 0.023 4.493 4.470 0.000 0.000 0.235 177 S C 1.450 176.052 174.600 0.003 0.000 0.988 177 S CA 0.490 58.695 58.200 0.008 0.000 0.944 177 S CB 0.183 63.386 63.200 0.004 0.000 0.762 177 S HN 0.354 nan 8.310 nan 0.000 0.526 178 G N 0.725 109.527 108.800 0.003 0.000 2.270 178 G HA2 -0.165 3.795 3.960 0.000 0.000 0.224 178 G HA3 -0.165 3.795 3.960 0.000 0.000 0.224 178 G C -0.406 174.493 174.900 -0.002 0.000 1.079 178 G CA -0.331 44.769 45.100 0.001 0.000 0.807 178 G HN 0.557 nan 8.290 nan 0.000 0.492 179 K N 0.146 120.543 120.400 -0.004 0.000 2.182 179 K HA 0.479 4.799 4.320 0.000 0.000 0.262 179 K C 0.551 177.147 176.600 -0.008 0.000 0.957 179 K CA -0.947 55.335 56.287 -0.008 0.000 0.842 179 K CB 1.489 33.982 32.500 -0.012 0.000 1.099 179 K HN 0.314 nan 8.250 nan 0.000 0.438 180 R N 2.838 123.333 120.500 -0.008 0.000 2.370 180 R HA 0.293 4.633 4.340 0.000 0.000 0.309 180 R C -0.116 176.177 176.300 -0.012 0.000 1.059 180 R CA 0.330 56.426 56.100 -0.006 0.000 0.981 180 R CB -0.088 30.209 30.300 -0.005 0.000 0.972 180 R HN 0.454 nan 8.270 nan 0.000 0.437 181 I N 2.529 123.095 120.570 -0.007 0.000 2.802 181 I HA 0.453 4.623 4.170 0.000 0.000 0.298 181 I C -0.487 175.632 176.117 0.003 0.000 1.176 181 I CA -1.223 60.068 61.300 -0.015 0.000 1.025 181 I CB 2.473 40.462 38.000 -0.019 0.000 1.243 181 I HN 0.645 nan 8.210 nan 0.000 0.424 182 R N 3.660 124.156 120.500 -0.006 0.000 2.673 182 R HA 0.851 5.191 4.340 0.000 0.000 0.281 182 R C -2.192 174.128 176.300 0.034 0.000 0.991 182 R CA -0.800 55.326 56.100 0.043 0.000 0.896 182 R CB 2.109 32.440 30.300 0.051 0.000 1.201 182 R HN 0.290 nan 8.270 nan 0.000 0.457 183 V N 3.069 123.059 119.914 0.127 0.000 2.448 183 V HA 0.451 4.571 4.120 0.000 0.000 0.295 183 V C -0.896 175.410 176.094 0.352 0.000 1.025 183 V CA -0.690 61.700 62.300 0.149 0.000 0.859 183 V CB 1.387 33.270 31.823 0.101 0.000 0.988 183 V HN 0.567 nan 8.190 nan 0.000 0.431 184 F N 3.426 123.380 119.950 0.006 0.000 2.411 184 F HA 0.691 5.218 4.527 0.000 0.000 0.355 184 F C 0.609 176.442 175.800 0.055 0.000 1.117 184 F CA -1.232 56.789 58.000 0.035 0.000 1.139 184 F CB 1.303 40.302 39.000 -0.001 0.000 1.120 184 F HN 0.533 nan 8.300 nan 0.000 0.493 185 A N 3.915 126.860 122.820 0.208 0.000 2.291 185 A HA 0.534 4.854 4.320 0.000 0.000 0.311 185 A C -0.645 176.995 177.584 0.094 0.000 1.224 185 A CA -0.878 51.238 52.037 0.131 0.000 0.821 185 A CB 0.302 19.356 19.000 0.089 0.000 1.172 185 A HN 0.543 nan 8.150 nan 0.000 0.494 186 D N 2.183 122.647 120.400 0.107 0.000 2.424 186 D HA 0.100 4.740 4.640 0.000 0.000 0.244 186 D C 1.472 177.768 176.300 -0.006 0.000 1.134 186 D CA 0.193 54.243 54.000 0.083 0.000 0.881 186 D CB 0.953 41.858 40.800 0.176 0.000 1.191 186 D HN 0.745 nan 8.370 nan 0.000 0.445 187 E N 0.387 120.582 120.200 -0.008 0.000 2.153 187 E HA -0.163 4.187 4.350 0.000 0.000 0.194 187 E C -0.221 176.330 176.600 -0.081 0.000 0.988 187 E CA 0.512 56.888 56.400 -0.039 0.000 0.811 187 E CB -0.400 29.284 29.700 -0.027 0.000 0.746 187 E HN 0.388 nan 8.360 nan 0.000 0.466 188 T N 1.320 115.817 114.554 -0.096 0.000 2.626 188 T HA -0.183 4.167 4.350 0.000 0.000 0.494 188 T C -0.235 174.421 174.700 -0.072 0.000 0.803 188 T CA 0.584 62.582 62.100 -0.170 0.000 2.618 188 T CB -0.874 67.779 68.868 -0.359 0.000 1.693 188 T HN 0.317 nan 8.240 nan 0.000 0.539 189 R N 3.208 123.699 120.500 -0.015 0.000 2.546 189 R HA 0.379 4.720 4.340 0.000 0.000 0.266 189 R C -0.799 175.511 176.300 0.018 0.000 1.086 189 R CA -1.828 54.277 56.100 0.008 0.000 1.160 189 R CB 0.501 30.813 30.300 0.019 0.000 1.138 189 R HN 0.291 nan 8.270 nan 0.000 0.567 190 P HA -0.131 nan 4.420 nan 0.000 0.221 190 P C 0.893 178.244 177.300 0.085 0.000 1.155 190 P CA 1.054 64.184 63.100 0.050 0.000 0.812 190 P CB -0.010 31.721 31.700 0.052 0.000 0.801 191 Y N 1.416 121.677 120.300 -0.064 0.000 2.333 191 Y HA -0.028 4.522 4.550 0.000 0.000 0.290 191 Y C 1.268 177.121 175.900 -0.078 0.000 1.144 191 Y CA 0.613 58.669 58.100 -0.073 0.000 1.228 191 Y CB -0.810 37.596 38.460 -0.090 0.000 0.985 191 Y HN -0.226 nan 8.280 nan 0.000 0.542 192 L N 0.368 121.570 121.223 -0.034 0.000 3.512 192 L HA -0.384 3.956 4.340 0.000 0.000 0.446 192 L C 1.038 177.808 176.870 -0.167 0.000 1.290 192 L CA 0.349 55.117 54.840 -0.120 0.000 0.871 192 L CB -1.537 40.432 42.059 -0.150 0.000 1.767 192 L HN 0.209 nan 8.230 nan 0.000 0.855 193 Q N 0.261 120.012 119.800 -0.081 0.000 2.084 193 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 193 Q C 2.124 178.080 176.000 -0.072 0.000 0.978 193 Q CA 2.121 57.890 55.803 -0.057 0.000 0.844 193 Q CB -0.121 28.633 28.738 0.027 0.000 0.898 193 Q HN 0.713 nan 8.270 nan 0.000 0.426 194 G N 0.174 108.924 108.800 -0.082 0.000 2.453 194 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 194 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 194 G C 1.450 176.325 174.900 -0.042 0.000 1.201 194 G CA 0.936 46.002 45.100 -0.057 0.000 0.784 194 G HN 0.459 nan 8.290 nan 0.000 0.545 195 A N 0.220 123.001 122.820 -0.064 0.000 1.968 195 A HA 0.101 4.421 4.320 0.000 0.000 0.217 195 A C 2.452 179.975 177.584 -0.101 0.000 1.169 195 A CA 1.404 53.402 52.037 -0.065 0.000 0.638 195 A CB -0.188 18.771 19.000 -0.068 0.000 0.812 195 A HN 0.374 nan 8.150 nan 0.000 0.446 196 R N -1.191 119.217 120.500 -0.153 0.000 2.156 196 R HA 0.279 4.619 4.340 0.000 0.000 0.207 196 R C 1.558 177.758 176.300 -0.167 0.000 1.040 196 R CA 0.822 56.782 56.100 -0.233 0.000 1.013 196 R CB -0.095 30.004 30.300 -0.335 0.000 0.931 196 R HN 0.468 nan 8.270 nan 0.000 0.465 197 L N -1.214 119.958 121.223 -0.085 0.000 2.453 197 L HA 0.162 4.502 4.340 0.000 0.000 0.190 197 L C 2.072 179.012 176.870 0.117 0.000 1.093 197 L CA 0.478 55.325 54.840 0.011 0.000 0.834 197 L CB -0.653 41.395 42.059 -0.019 0.000 1.090 197 L HN -0.050 nan 8.230 nan 0.000 0.489 198 T N 0.920 115.507 114.554 0.057 0.000 2.652 198 T HA -0.228 4.122 4.350 0.000 0.000 0.267 198 T C 2.027 176.767 174.700 0.067 0.000 1.039 198 T CA 1.735 63.870 62.100 0.057 0.000 1.153 198 T CB -0.376 68.509 68.868 0.030 0.000 0.863 198 T HN 0.391 nan 8.240 nan 0.000 0.428 199 A N 0.607 123.464 122.820 0.061 0.000 1.892 199 A HA -0.166 4.154 4.320 0.000 0.000 0.218 199 A C 2.050 179.681 177.584 0.078 0.000 1.188 199 A CA 1.952 54.022 52.037 0.056 0.000 0.631 199 A CB -1.319 17.702 19.000 0.035 0.000 0.822 199 A HN 0.703 nan 8.150 nan 0.000 0.447 200 W N 1.367 122.621 121.300 -0.075 0.000 2.332 200 W HA -0.270 4.390 4.660 0.000 0.000 0.321 200 W C 2.393 178.884 176.519 -0.046 0.000 1.219 200 W CA 2.472 59.774 57.345 -0.073 0.000 1.277 200 W CB -0.359 29.037 29.460 -0.107 0.000 1.161 200 W HN 0.597 nan 8.180 nan 0.000 0.476 201 E N -0.075 120.144 120.200 0.032 0.000 2.265 201 E HA -0.154 4.196 4.350 0.000 0.000 0.196 201 E C 0.930 177.403 176.600 -0.212 0.000 0.996 201 E CA 0.562 56.824 56.400 -0.230 0.000 0.832 201 E CB -0.510 29.226 29.700 0.059 0.000 0.756 201 E HN 0.162 nan 8.360 nan 0.000 0.491 205 D N -0.029 120.260 120.400 -0.186 0.000 2.398 205 D HA 0.202 4.842 4.640 0.000 0.000 0.210 205 D C 0.351 176.604 176.300 -0.079 0.000 1.094 205 D CA 0.857 54.787 54.000 -0.118 0.000 0.839 205 D CB 1.287 42.023 40.800 -0.108 0.000 0.963 205 D HN 0.385 nan 8.370 nan 0.000 0.506 206 G N 1.518 110.270 108.800 -0.079 0.000 2.272 206 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 206 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 206 G C -0.003 174.879 174.900 -0.029 0.000 1.067 206 G CA -0.155 44.916 45.100 -0.048 0.000 0.902 206 G HN 0.353 nan 8.290 nan 0.000 0.500 207 I N -0.153 120.400 120.570 -0.030 0.000 2.406 207 I HA 0.282 4.452 4.170 0.000 0.000 0.290 207 I C 0.523 176.655 176.117 0.025 0.000 0.999 207 I CA -1.118 60.178 61.300 -0.007 0.000 1.124 207 I CB 1.693 39.681 38.000 -0.020 0.000 1.289 207 I HN 0.175 nan 8.210 nan 0.000 0.441 208 E N 5.567 125.801 120.200 0.056 0.000 2.694 208 E HA 0.101 4.451 4.350 0.000 0.000 0.250 208 E C -1.372 175.335 176.600 0.178 0.000 0.963 208 E CA 0.480 56.953 56.400 0.122 0.000 0.949 208 E CB 0.389 30.176 29.700 0.145 0.000 0.911 208 E HN 0.301 nan 8.360 nan 0.000 0.500 209 V N 5.735 125.770 119.914 0.201 0.000 2.841 209 V HA 0.410 4.530 4.120 0.000 0.000 0.310 209 V C -1.210 175.058 176.094 0.289 0.000 1.090 209 V CA -0.884 61.558 62.300 0.237 0.000 0.930 209 V CB 1.384 33.267 31.823 0.101 0.000 1.014 209 V HN 0.540 nan 8.190 nan 0.000 0.425 210 Y N 1.795 122.110 120.300 0.025 0.000 2.462 210 Y HA 0.723 5.273 4.550 0.000 0.000 0.346 210 Y C -0.130 175.713 175.900 -0.095 0.000 0.976 210 Y CA -1.028 57.020 58.100 -0.087 0.000 1.044 210 Y CB 2.339 40.630 38.460 -0.281 0.000 1.230 210 Y HN 0.377 nan 8.280 nan 0.000 0.455 211 V N 5.426 125.354 119.914 0.022 0.000 2.513 211 V HA 0.599 4.719 4.120 0.000 0.000 0.299 211 V C -0.190 175.888 176.094 -0.026 0.000 1.035 211 V CA -0.731 61.571 62.300 0.003 0.000 0.889 211 V CB 1.475 33.292 31.823 -0.010 0.000 0.988 211 V HN 0.649 nan 8.190 nan 0.000 0.440 212 I N 1.205 121.768 120.570 -0.012 0.000 2.934 212 I HA 0.759 4.929 4.170 0.000 0.000 0.306 212 I C 0.210 176.341 176.117 0.024 0.000 1.110 212 I CA -0.656 60.638 61.300 -0.010 0.000 1.019 212 I CB 2.531 40.517 38.000 -0.022 0.000 1.227 212 I HN 0.638 nan 8.210 nan 0.000 0.434 213 T N -0.767 113.805 114.554 0.029 0.000 2.898 213 T HA 0.151 4.501 4.350 0.000 0.000 0.301 213 T C 0.589 175.329 174.700 0.067 0.000 1.049 213 T CA -0.223 61.900 62.100 0.038 0.000 1.095 213 T CB 0.915 69.800 68.868 0.029 0.000 0.976 213 T HN 0.653 nan 8.240 nan 0.000 0.539 214 D N 1.532 121.978 120.400 0.077 0.000 2.123 214 D HA -0.087 4.553 4.640 0.000 0.000 0.196 214 D C 1.111 177.473 176.300 0.103 0.000 0.992 214 D CA 1.381 55.452 54.000 0.118 0.000 0.833 214 D CB -0.501 40.381 40.800 0.136 0.000 0.954 214 D HN 0.818 nan 8.370 nan 0.000 0.455 218 G N -0.464 108.417 108.800 0.135 0.000 2.514 218 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 218 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 218 G C 1.504 176.516 174.900 0.186 0.000 1.198 218 G CA 1.552 46.728 45.100 0.127 0.000 0.780 218 G HN 0.745 nan 8.290 nan 0.000 0.565 219 W N 1.250 122.567 121.300 0.028 0.000 2.335 219 W HA 0.018 4.678 4.660 0.000 0.000 0.311 219 W C 0.929 177.474 176.519 0.042 0.000 1.213 219 W CA 0.462 57.824 57.345 0.029 0.000 1.274 219 W CB -0.343 29.134 29.460 0.029 0.000 1.148 219 W HN 0.010 nan 8.180 nan 0.000 0.498 223 R N 0.694 120.909 120.500 -0.475 0.000 2.323 223 R HA 0.079 4.419 4.340 0.000 0.000 0.198 223 R C 0.486 176.635 176.300 -0.250 0.000 0.988 223 R CA 0.990 56.812 56.100 -0.464 0.000 1.041 223 R CB 0.419 30.354 30.300 -0.609 0.000 0.926 223 R HN 0.464 nan 8.270 nan 0.000 0.476 224 G N 0.889 109.572 108.800 -0.196 0.000 2.176 224 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 224 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 224 G C 0.298 175.116 174.900 -0.138 0.000 1.024 224 G CA -0.232 44.782 45.100 -0.143 0.000 0.755 224 G HN 0.166 nan 8.290 nan 0.000 0.507 225 L N -0.344 120.791 121.223 -0.145 0.000 2.585 225 L HA 0.476 4.816 4.340 0.000 0.000 0.226 225 L C 1.344 178.023 176.870 -0.318 0.000 1.113 225 L CA 0.394 55.132 54.840 -0.171 0.000 0.876 225 L CB 0.209 42.237 42.059 -0.051 0.000 1.072 225 L HN 0.441 nan 8.230 nan 0.000 0.468 226 I N -0.611 119.808 120.570 -0.252 0.000 2.355 226 I HA 0.172 4.342 4.170 0.000 0.000 0.288 226 I C 0.525 176.534 176.117 -0.181 0.000 0.999 226 I CA -0.330 60.800 61.300 -0.282 0.000 1.163 226 I CB 1.674 39.556 38.000 -0.197 0.000 1.316 226 I HN -0.028 nan 8.210 nan 0.000 0.454 227 D N 5.045 125.339 120.400 -0.177 0.000 2.213 227 D HA 0.149 4.789 4.640 0.000 0.000 0.205 227 D C 0.585 176.842 176.300 -0.072 0.000 0.961 227 D CA 0.766 54.701 54.000 -0.109 0.000 0.853 227 D CB 0.753 41.495 40.800 -0.097 0.000 0.967 227 D HN 0.611 nan 8.370 nan 0.000 0.496 228 A N -0.015 122.759 122.820 -0.075 0.000 2.605 228 A HA 0.482 4.802 4.320 0.000 0.000 0.294 228 A C -1.447 176.105 177.584 -0.055 0.000 1.062 228 A CA -0.586 51.425 52.037 -0.044 0.000 0.682 228 A CB 1.578 20.610 19.000 0.053 0.000 1.278 228 A HN -0.108 nan 8.150 nan 0.000 0.410 229 V N 1.498 121.362 119.914 -0.083 0.000 2.384 229 V HA 0.583 4.703 4.120 0.000 0.000 0.287 229 V C -0.583 175.376 176.094 -0.225 0.000 1.020 229 V CA -0.437 61.791 62.300 -0.119 0.000 0.850 229 V CB 1.345 33.130 31.823 -0.064 0.000 0.987 229 V HN 0.736 nan 8.190 nan 0.000 0.436 230 V N 6.148 125.977 119.914 -0.142 0.000 2.531 230 V HA 0.737 4.857 4.120 0.000 0.000 0.301 230 V C -0.228 175.784 176.094 -0.137 0.000 1.034 230 V CA -0.519 61.709 62.300 -0.121 0.000 0.865 230 V CB 1.908 33.728 31.823 -0.005 0.000 0.995 230 V HN 0.759 nan 8.190 nan 0.000 0.424 231 V N 1.924 121.726 119.914 -0.187 0.000 3.167 231 V HA 1.070 5.190 4.120 0.000 0.000 0.310 231 V C 0.338 176.411 176.094 -0.035 0.000 1.207 231 V CA -0.092 62.161 62.300 -0.077 0.000 1.059 231 V CB 1.653 33.445 31.823 -0.052 0.000 1.079 231 V HN 0.867 nan 8.190 nan 0.000 0.446 232 G N -0.528 108.286 108.800 0.023 0.000 2.574 232 G HA2 0.927 4.888 3.960 0.000 0.000 0.248 232 G HA3 0.927 4.888 3.960 0.000 0.000 0.248 232 G C -0.324 174.610 174.900 0.056 0.000 1.422 232 G CA -0.273 44.846 45.100 0.031 0.000 1.051 232 G HN 1.931 nan 8.290 nan 0.000 0.560 233 A N -2.258 120.595 122.820 0.055 0.000 2.599 233 A HA 0.657 4.977 4.320 0.000 0.000 0.290 233 A C -0.413 177.201 177.584 0.051 0.000 1.101 233 A CA -0.316 51.760 52.037 0.064 0.000 0.674 233 A CB 1.074 20.089 19.000 0.025 0.000 1.277 233 A HN 0.429 nan 8.150 nan 0.000 0.419 234 D N -0.879 119.541 120.400 0.033 0.000 2.469 234 D HA 0.177 4.817 4.640 0.000 0.000 0.240 234 D C 0.177 176.429 176.300 -0.079 0.000 1.087 234 D CA 0.579 54.559 54.000 -0.033 0.000 0.876 234 D CB 0.871 41.592 40.800 -0.132 0.000 1.160 234 D HN 0.469 nan 8.370 nan 0.000 0.497 235 R N 1.051 121.509 120.500 -0.069 0.000 2.658 235 R HA 0.354 4.694 4.340 0.000 0.000 0.287 235 R C -2.044 174.223 176.300 -0.056 0.000 1.209 235 R CA -0.201 55.857 56.100 -0.069 0.000 1.046 235 R CB 0.719 30.965 30.300 -0.091 0.000 1.247 235 R HN -0.185 nan 8.270 nan 0.000 0.405 236 I N 3.931 124.465 120.570 -0.060 0.000 2.377 236 I HA 0.622 4.792 4.170 0.000 0.000 0.293 236 I C 0.387 176.468 176.117 -0.059 0.000 0.987 236 I CA -0.959 60.301 61.300 -0.066 0.000 1.185 236 I CB 2.019 39.968 38.000 -0.084 0.000 1.341 236 I HN 0.780 nan 8.210 nan 0.000 0.455 237 A N 5.726 128.513 122.820 -0.055 0.000 2.252 237 A HA 0.554 4.874 4.320 0.000 0.000 0.305 237 A C 0.952 178.519 177.584 -0.028 0.000 1.097 237 A CA -0.516 51.498 52.037 -0.038 0.000 0.849 237 A CB 0.585 19.567 19.000 -0.030 0.000 1.142 237 A HN 0.859 nan 8.150 nan 0.000 0.499 238 L N 0.331 121.549 121.223 -0.009 0.000 2.261 238 L HA -0.208 4.132 4.340 0.000 0.000 0.216 238 L C 2.310 179.199 176.870 0.032 0.000 1.114 238 L CA 1.676 56.523 54.840 0.011 0.000 0.777 238 L CB -0.489 41.579 42.059 0.015 0.000 0.910 238 L HN 0.942 nan 8.230 nan 0.000 0.440 239 N N -0.433 118.281 118.700 0.023 0.000 2.244 239 N HA -0.145 4.595 4.740 0.000 0.000 0.183 239 N C 1.463 177.010 175.510 0.062 0.000 1.016 239 N CA 0.965 54.044 53.050 0.049 0.000 0.866 239 N CB 0.192 38.695 38.487 0.027 0.000 0.980 239 N HN 0.390 nan 8.380 nan 0.000 0.430 240 G N 0.146 108.922 108.800 -0.041 0.000 2.253 240 G HA2 -0.180 3.780 3.960 0.000 0.000 0.209 240 G HA3 -0.180 3.780 3.960 0.000 0.000 0.209 240 G C -0.677 174.090 174.900 -0.222 0.000 0.997 240 G CA -0.060 44.895 45.100 -0.242 0.000 0.640 240 G HN 0.346 nan 8.290 nan 0.000 0.496 241 D N 1.854 122.204 120.400 -0.083 0.000 2.455 241 D HA 0.450 5.090 4.640 0.000 0.000 0.241 241 D C 0.857 177.125 176.300 -0.053 0.000 1.138 241 D CA 1.525 55.497 54.000 -0.048 0.000 0.877 241 D CB 1.325 42.115 40.800 -0.017 0.000 1.187 241 D HN 0.534 nan 8.370 nan 0.000 0.451 242 T N -1.466 113.075 114.554 -0.022 0.000 2.824 242 T HA 0.660 5.010 4.350 0.000 0.000 0.282 242 T C -0.511 174.213 174.700 0.041 0.000 0.993 242 T CA -1.029 61.069 62.100 -0.003 0.000 0.967 242 T CB 1.535 70.407 68.868 0.007 0.000 0.960 242 T HN 0.299 nan 8.240 nan 0.000 0.441 243 A N 3.688 126.522 122.820 0.023 0.000 2.328 243 A HA 0.742 5.062 4.320 0.000 0.000 0.284 243 A C 0.123 177.779 177.584 0.120 0.000 1.160 243 A CA -0.611 51.457 52.037 0.052 0.000 0.818 243 A CB 0.167 19.144 19.000 -0.039 0.000 1.087 243 A HN 0.981 nan 8.150 nan 0.000 0.504 244 N N 0.527 119.378 118.700 0.252 0.000 3.039 244 N HA 0.329 5.069 4.740 0.000 0.000 0.257 244 N C -0.997 174.785 175.510 0.453 0.000 1.497 244 N CA -0.773 52.488 53.050 0.352 0.000 0.861 244 N CB 1.082 39.718 38.487 0.248 0.000 1.479 244 N HN 0.479 nan 8.380 nan 0.000 0.547 245 K N 1.023 121.629 120.400 0.343 0.000 2.511 245 K HA 0.020 4.340 4.320 0.000 0.000 0.277 245 K C -0.058 176.648 176.600 0.176 0.000 1.025 245 K CA -0.029 56.325 56.287 0.111 0.000 1.112 245 K CB -0.377 32.201 32.500 0.129 0.000 0.859 245 K HN 0.504 nan 8.250 nan 0.000 0.485 246 I N 4.633 125.225 120.570 0.038 0.000 2.996 246 I HA 0.016 4.187 4.170 0.000 0.000 0.310 246 I C 1.247 177.489 176.117 0.208 0.000 1.225 246 I CA 2.323 63.685 61.300 0.103 0.000 1.442 246 I CB -0.096 37.920 38.000 0.027 0.000 1.334 246 I HN 0.868 nan 8.210 nan 0.000 0.550 247 G N 3.532 112.420 108.800 0.146 0.000 2.238 247 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 247 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 247 G C 0.913 175.676 174.900 -0.228 0.000 0.996 247 G CA 0.297 45.422 45.100 0.042 0.000 0.632 247 G HN 0.657 nan 8.290 nan 0.000 0.503 248 T N 0.134 114.619 114.554 -0.115 0.000 2.821 248 T HA -0.042 4.308 4.350 0.000 0.000 0.267 248 T C 1.784 176.514 174.700 0.050 0.000 1.046 248 T CA 1.822 63.895 62.100 -0.044 0.000 1.139 248 T CB -0.215 68.757 68.868 0.173 0.000 0.871 248 T HN 0.582 nan 8.240 nan 0.000 0.454 249 Y N 2.235 122.511 120.300 -0.040 0.000 2.145 249 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 249 Y C 2.555 178.379 175.900 -0.126 0.000 1.145 249 Y CA 1.358 59.405 58.100 -0.087 0.000 1.148 249 Y CB -0.688 37.746 38.460 -0.043 0.000 0.981 249 Y HN 0.082 nan 8.280 nan 0.000 0.507 250 S N 0.881 116.383 115.700 -0.330 0.000 2.370 250 S HA -0.186 4.284 4.470 0.000 0.000 0.226 250 S C 2.059 176.470 174.600 -0.315 0.000 1.033 250 S CA 1.650 59.612 58.200 -0.397 0.000 1.011 250 S CB -0.643 62.484 63.200 -0.122 0.000 0.852 250 S HN 0.498 nan 8.310 nan 0.000 0.457 251 L N 1.169 122.274 121.223 -0.198 0.000 2.042 251 L HA -0.174 4.166 4.340 0.000 0.000 0.210 251 L C 2.827 179.587 176.870 -0.184 0.000 1.076 251 L CA 1.267 56.059 54.840 -0.080 0.000 0.749 251 L CB -0.821 41.280 42.059 0.069 0.000 0.893 251 L HN 0.323 nan 8.230 nan 0.000 0.432 252 A N -0.196 122.316 122.820 -0.513 0.000 1.908 252 A HA -0.169 4.151 4.320 0.000 0.000 0.218 252 A C 2.365 179.603 177.584 -0.577 0.000 1.181 252 A CA 2.024 53.423 52.037 -1.063 0.000 0.627 252 A CB -0.883 17.359 19.000 -1.263 0.000 0.818 252 A HN 0.199 nan 8.150 nan 0.000 0.445 253 V N -0.367 119.227 119.914 -0.533 0.000 2.261 253 V HA -0.227 3.893 4.120 0.000 0.000 0.246 253 V C 2.475 178.426 176.094 -0.240 0.000 1.047 253 V CA 1.913 63.977 62.300 -0.394 0.000 1.015 253 V CB -0.775 30.756 31.823 -0.487 0.000 0.642 253 V HN 0.484 nan 8.190 nan 0.000 0.446 254 L N 0.428 121.530 121.223 -0.201 0.000 2.127 254 L HA -0.127 4.213 4.340 0.000 0.000 0.211 254 L C 2.539 179.362 176.870 -0.079 0.000 1.089 254 L CA 2.152 56.930 54.840 -0.103 0.000 0.757 254 L CB -1.405 40.618 42.059 -0.060 0.000 0.899 254 L HN 0.319 nan 8.230 nan 0.000 0.434 255 A N -0.990 121.776 122.820 -0.091 0.000 1.930 255 A HA -0.222 4.098 4.320 0.000 0.000 0.217 255 A C 2.457 180.001 177.584 -0.068 0.000 1.175 255 A CA 1.678 53.689 52.037 -0.043 0.000 0.627 255 A CB -0.413 18.609 19.000 0.037 0.000 0.815 255 A HN 0.372 nan 8.150 nan 0.000 0.443 256 K N -0.510 119.824 120.400 -0.109 0.000 2.057 256 K HA -0.178 4.142 4.320 0.000 0.000 0.206 256 K C 2.244 178.805 176.600 -0.065 0.000 1.050 256 K CA 1.521 57.755 56.287 -0.088 0.000 0.935 256 K CB -0.153 32.284 32.500 -0.105 0.000 0.715 256 K HN 0.277 nan 8.250 nan 0.000 0.439 257 R N 1.089 121.549 120.500 -0.068 0.000 2.152 257 R HA -0.027 4.313 4.340 0.000 0.000 0.232 257 R C 0.741 177.017 176.300 -0.040 0.000 1.117 257 R CA 1.503 57.574 56.100 -0.048 0.000 0.981 257 R CB -0.058 30.216 30.300 -0.044 0.000 0.870 257 R HN 0.266 nan 8.270 nan 0.000 0.451 258 N N 0.647 119.321 118.700 -0.044 0.000 2.275 258 N HA 0.054 4.794 4.740 0.000 0.000 0.236 258 N C -0.909 174.574 175.510 -0.046 0.000 1.154 258 N CA 0.085 53.109 53.050 -0.044 0.000 0.866 258 N CB 0.340 38.799 38.487 -0.047 0.000 1.093 258 N HN 0.198 nan 8.380 nan 0.000 0.515 259 N N 0.851 119.525 118.700 -0.043 0.000 2.699 259 N HA -0.187 4.553 4.740 0.000 0.000 0.256 259 N C -1.113 174.370 175.510 -0.045 0.000 0.993 259 N CA 0.606 53.632 53.050 -0.041 0.000 0.759 259 N CB -1.076 37.389 38.487 -0.036 0.000 0.906 259 N HN 0.426 nan 8.380 nan 0.000 0.541 260 I N -0.072 120.470 120.570 -0.047 0.000 2.406 260 I HA 0.351 4.521 4.170 0.000 0.000 0.290 260 I C -2.061 174.015 176.117 -0.068 0.000 0.999 260 I CA -2.273 58.995 61.300 -0.052 0.000 1.124 260 I CB 1.756 39.731 38.000 -0.043 0.000 1.289 260 I HN -0.172 nan 8.210 nan 0.000 0.441 261 P HA -0.044 nan 4.420 nan 0.000 0.262 261 P C -1.045 176.038 177.300 -0.362 0.000 1.182 261 P CA 0.334 63.246 63.100 -0.313 0.000 0.761 261 P CB 0.148 31.631 31.700 -0.362 0.000 0.795 262 F N 4.950 124.580 119.950 -0.533 0.000 2.403 262 F HA 0.438 4.965 4.527 0.000 0.000 0.355 262 F C -1.134 174.445 175.800 -0.368 0.000 1.119 262 F CA -0.658 57.134 58.000 -0.346 0.000 1.007 262 F CB 0.655 39.552 39.000 -0.172 0.000 1.194 262 F HN 0.216 nan 8.300 nan 0.000 0.443 263 Y N 4.452 124.550 120.300 -0.337 0.000 2.377 263 Y HA 0.615 5.165 4.550 0.000 0.000 0.339 263 Y C -0.591 175.125 175.900 -0.307 0.000 1.011 263 Y CA -1.436 56.543 58.100 -0.202 0.000 1.093 263 Y CB 1.795 40.183 38.460 -0.119 0.000 1.201 263 Y HN 0.221 nan 8.280 nan 0.000 0.455 264 V N 3.145 123.084 119.914 0.041 0.000 2.357 264 V HA 0.696 4.816 4.120 0.000 0.000 0.284 264 V C -0.186 175.909 176.094 0.002 0.000 1.018 264 V CA -0.935 61.356 62.300 -0.015 0.000 0.841 264 V CB 0.997 32.832 31.823 0.021 0.000 0.991 264 V HN 0.877 nan 8.190 nan 0.000 0.437 265 A N 4.555 127.365 122.820 -0.017 0.000 2.249 265 A HA 0.936 5.256 4.320 0.000 0.000 0.314 265 A C 0.076 177.650 177.584 -0.017 0.000 1.290 265 A CA 0.018 52.044 52.037 -0.019 0.000 0.893 265 A CB 0.753 19.737 19.000 -0.025 0.000 1.165 265 A HN 1.446 nan 8.150 nan 0.000 0.530 266 A N 4.105 126.910 122.820 -0.025 0.000 2.589 266 A HA 0.873 5.193 4.320 0.000 0.000 0.296 266 A C -3.266 174.284 177.584 -0.058 0.000 1.062 266 A CA -1.289 50.724 52.037 -0.039 0.000 0.686 266 A CB 1.363 20.336 19.000 -0.045 0.000 1.282 266 A HN 0.559 nan 8.150 nan 0.000 0.404 267 P HA 0.249 nan 4.420 nan 0.000 0.276 267 P C 0.930 178.136 177.300 -0.156 0.000 1.244 267 P CA -0.152 62.880 63.100 -0.113 0.000 0.801 267 P CB 0.995 32.608 31.700 -0.145 0.000 1.006 268 V N 1.522 121.349 119.914 -0.145 0.000 2.453 268 V HA -0.251 3.869 4.120 0.000 0.000 0.252 268 V C 2.597 178.535 176.094 -0.259 0.000 1.068 268 V CA 2.812 65.025 62.300 -0.145 0.000 1.070 268 V CB -1.749 30.022 31.823 -0.088 0.000 0.664 268 V HN 0.756 nan 8.190 nan 0.000 0.461 269 S N -0.811 114.609 115.700 -0.466 0.000 2.537 269 S HA -0.169 4.301 4.470 0.000 0.000 0.240 269 S C 1.594 175.838 174.600 -0.593 0.000 0.981 269 S CA 1.577 59.227 58.200 -0.916 0.000 0.948 269 S CB -0.536 61.617 63.200 -1.745 0.000 0.759 269 S HN 0.605 nan 8.310 nan 0.000 0.531 270 T N 1.594 115.948 114.554 -0.333 0.000 3.081 270 T HA 0.370 4.720 4.350 0.000 0.000 0.250 270 T C 0.505 175.126 174.700 -0.131 0.000 1.100 270 T CA -0.057 61.926 62.100 -0.195 0.000 1.038 270 T CB -0.225 68.561 68.868 -0.137 0.000 0.962 270 T HN 0.426 nan 8.240 nan 0.000 0.516 271 I N 2.862 123.352 120.570 -0.134 0.000 2.379 271 I HA 0.139 4.309 4.170 0.000 0.000 0.290 271 I C -0.004 176.081 176.117 -0.054 0.000 1.063 271 I CA -0.583 60.667 61.300 -0.082 0.000 1.351 271 I CB 0.568 38.528 38.000 -0.066 0.000 1.410 271 I HN -0.015 nan 8.210 nan 0.000 0.505 272 D N 9.863 130.241 120.400 -0.037 0.000 2.336 272 D HA 0.157 4.797 4.640 0.000 0.000 0.249 272 D C -1.808 174.487 176.300 -0.009 0.000 1.213 272 D CA -2.037 51.954 54.000 -0.014 0.000 0.870 272 D CB 1.616 42.398 40.800 -0.029 0.000 1.076 272 D HN 0.229 nan 8.370 nan 0.000 0.483 273 P HA 0.000 nan 4.420 nan 0.000 0.241 273 P C 1.015 178.318 177.300 0.005 0.000 1.191 273 P CA 0.682 63.789 63.100 0.012 0.000 0.771 273 P CB 0.214 31.932 31.700 0.031 0.000 0.929 274 T N -3.160 111.391 114.554 -0.005 0.000 3.081 274 T HA 0.166 4.516 4.350 0.000 0.000 0.250 274 T C 0.743 175.429 174.700 -0.023 0.000 1.100 274 T CA -0.223 61.867 62.100 -0.015 0.000 1.038 274 T CB -0.805 68.047 68.868 -0.027 0.000 0.962 274 T HN 0.091 nan 8.240 nan 0.000 0.516 275 I N -2.212 118.344 120.570 -0.024 0.000 2.693 275 I HA 0.638 4.808 4.170 0.000 0.000 0.303 275 I C 0.888 176.995 176.117 -0.016 0.000 1.025 275 I CA -1.569 59.715 61.300 -0.026 0.000 1.086 275 I CB 2.268 40.245 38.000 -0.038 0.000 1.268 275 I HN -0.290 nan 8.210 nan 0.000 0.440 276 R N 1.854 122.346 120.500 -0.013 0.000 2.123 276 R HA 0.177 4.517 4.340 0.000 0.000 0.209 276 R C 0.692 176.991 176.300 -0.002 0.000 1.078 276 R CA 0.886 56.984 56.100 -0.003 0.000 1.028 276 R CB 0.168 30.468 30.300 -0.001 0.000 0.939 276 R HN 0.900 nan 8.270 nan 0.000 0.463 277 S N -1.915 113.780 115.700 -0.009 0.000 2.745 277 S HA 0.430 4.900 4.470 0.000 0.000 0.306 277 S C 0.933 175.522 174.600 -0.019 0.000 1.137 277 S CA -0.529 57.666 58.200 -0.008 0.000 0.900 277 S CB 1.721 64.918 63.200 -0.004 0.000 1.176 277 S HN 0.125 nan 8.310 nan 0.000 0.520 278 G N -0.409 108.380 108.800 -0.019 0.000 2.598 278 G HA2 0.051 4.011 3.960 0.000 0.000 0.215 278 G HA3 0.051 4.011 3.960 0.000 0.000 0.215 278 G C 0.734 175.614 174.900 -0.033 0.000 1.131 278 G CA 0.155 45.238 45.100 -0.027 0.000 0.785 278 G HN 0.798 nan 8.290 nan 0.000 0.539 279 E N 0.100 120.282 120.200 -0.031 0.000 2.482 279 E HA 0.015 4.365 4.350 0.000 0.000 0.196 279 E C 1.766 178.345 176.600 -0.035 0.000 1.047 279 E CA 0.322 56.702 56.400 -0.033 0.000 0.869 279 E CB 0.146 29.828 29.700 -0.029 0.000 0.836 279 E HN 0.534 nan 8.360 nan 0.000 0.520 280 E N 0.124 120.302 120.200 -0.037 0.000 2.479 280 E HA 0.087 4.437 4.350 0.000 0.000 0.193 280 E C -0.101 176.465 176.600 -0.057 0.000 1.049 280 E CA -0.094 56.280 56.400 -0.044 0.000 0.870 280 E CB 0.439 30.113 29.700 -0.042 0.000 0.944 280 E HN 0.232 nan 8.360 nan 0.000 0.492 281 I N 3.043 123.579 120.570 -0.055 0.000 2.352 281 I HA 0.156 4.326 4.170 0.000 0.000 0.290 281 I C -2.173 173.904 176.117 -0.065 0.000 1.036 281 I CA -2.230 59.028 61.300 -0.069 0.000 1.336 281 I CB 0.389 38.348 38.000 -0.068 0.000 1.407 281 I HN -0.256 nan 8.210 nan 0.000 0.497 282 P HA 0.180 nan 4.420 nan 0.000 0.271 282 P C -0.775 176.497 177.300 -0.047 0.000 1.216 282 P CA -0.083 62.983 63.100 -0.056 0.000 0.776 282 P CB 0.569 32.230 31.700 -0.064 0.000 0.881 283 I N 2.177 122.748 120.570 0.002 0.000 2.382 283 I HA 0.221 4.391 4.170 0.000 0.000 0.286 283 I C 0.734 176.918 176.117 0.112 0.000 1.002 283 I CA -0.892 60.447 61.300 0.065 0.000 1.135 283 I CB 0.851 38.897 38.000 0.078 0.000 1.288 283 I HN 0.464 nan 8.210 nan 0.000 0.448 284 E N 5.857 126.177 120.200 0.199 0.000 2.384 284 E HA 0.070 4.420 4.350 0.000 0.000 0.266 284 E C -0.679 176.014 176.600 0.155 0.000 1.012 284 E CA 0.065 56.584 56.400 0.197 0.000 0.901 284 E CB 0.788 30.674 29.700 0.310 0.000 0.967 284 E HN 0.494 nan 8.360 nan 0.000 0.435 285 E N 3.975 124.228 120.200 0.089 0.000 2.155 285 E HA 0.270 4.620 4.350 0.000 0.000 0.264 285 E C -0.595 176.026 176.600 0.035 0.000 0.886 285 E CA -0.511 55.922 56.400 0.054 0.000 0.752 285 E CB 1.502 31.226 29.700 0.041 0.000 1.133 285 E HN 0.398 nan 8.360 nan 0.000 0.414 286 R N 1.446 121.955 120.500 0.015 0.000 2.606 286 R HA 0.397 4.737 4.340 0.000 0.000 0.249 286 R C 0.304 176.605 176.300 0.001 0.000 1.127 286 R CA -1.023 55.075 56.100 -0.003 0.000 1.133 286 R CB 0.660 30.938 30.300 -0.037 0.000 1.243 286 R HN 0.489 nan 8.270 nan 0.000 0.558 287 R N 0.940 121.437 120.500 -0.005 0.000 2.640 287 R HA 0.007 4.347 4.340 0.000 0.000 0.270 287 R C -2.108 174.202 176.300 0.016 0.000 1.024 287 R CA -0.855 55.247 56.100 0.004 0.000 1.085 287 R CB -0.115 30.183 30.300 -0.005 0.000 0.963 287 R HN 0.305 nan 8.270 nan 0.000 0.426 288 P HA -0.106 nan 4.420 nan 0.000 0.220 288 P C 0.469 177.813 177.300 0.073 0.000 1.148 288 P CA 1.088 64.214 63.100 0.043 0.000 0.803 288 P CB 0.206 31.931 31.700 0.042 0.000 0.782 289 E N 0.356 120.598 120.200 0.070 0.000 2.058 289 E HA -0.213 4.137 4.350 0.000 0.000 0.194 289 E C 1.837 178.518 176.600 0.136 0.000 0.997 289 E CA 1.283 57.750 56.400 0.111 0.000 0.801 289 E CB -0.996 28.672 29.700 -0.054 0.000 0.746 289 E HN 0.439 nan 8.360 nan 0.000 0.450 290 E N 0.041 120.282 120.200 0.068 0.000 2.187 290 E HA -0.193 4.157 4.350 0.000 0.000 0.199 290 E C 1.930 178.583 176.600 0.089 0.000 1.004 290 E CA 1.464 57.910 56.400 0.076 0.000 0.813 290 E CB -0.077 29.649 29.700 0.044 0.000 0.736 290 E HN 0.152 nan 8.360 nan 0.000 0.468 291 V N 0.823 120.785 119.914 0.080 0.000 2.500 291 V HA -0.139 3.981 4.120 0.000 0.000 0.243 291 V C 2.545 178.675 176.094 0.060 0.000 1.039 291 V CA 1.837 64.173 62.300 0.060 0.000 1.053 291 V CB -0.497 31.351 31.823 0.042 0.000 0.695 291 V HN 0.414 nan 8.190 nan 0.000 0.463 292 T N -2.354 112.250 114.554 0.084 0.000 3.072 292 T HA -0.017 4.333 4.350 0.000 0.000 0.266 292 T C 0.719 175.354 174.700 -0.108 0.000 1.127 292 T CA 0.722 62.828 62.100 0.009 0.000 1.107 292 T CB -0.343 68.539 68.868 0.023 0.000 0.910 292 T HN 0.560 nan 8.240 nan 0.000 0.513 293 H N -1.149 117.927 119.070 0.011 0.000 2.855 293 H HA 0.609 5.165 4.556 0.000 0.000 0.363 293 H C -1.055 174.279 175.328 0.009 0.000 1.185 293 H CA -1.069 54.985 56.048 0.010 0.000 1.174 293 H CB 1.904 31.674 29.762 0.012 0.000 1.857 293 H HN 0.174 nan 8.280 nan 0.000 0.565 294 C N 1.065 120.444 119.300 0.131 0.000 3.384 294 C HA 0.418 4.878 4.460 0.000 0.000 0.294 294 C C 1.051 176.071 174.990 0.049 0.000 1.062 294 C CA 0.574 59.632 59.018 0.065 0.000 1.325 294 C CB -1.491 26.267 27.740 0.031 0.000 1.793 294 C HN 1.123 nan 8.230 nan 0.000 0.563 295 G N 2.738 111.560 108.800 0.037 0.000 2.136 295 G HA2 0.194 4.154 3.960 0.000 0.000 0.242 295 G HA3 0.194 4.154 3.960 0.000 0.000 0.242 295 G C 1.184 176.106 174.900 0.037 0.000 0.989 295 G CA 1.216 46.322 45.100 0.011 0.000 0.682 295 G HN 2.369 nan 8.290 nan 0.000 0.522 296 G N -0.957 107.887 108.800 0.074 0.000 3.180 296 G HA2 -0.182 3.778 3.960 0.000 0.000 0.197 296 G HA3 -0.182 3.778 3.960 0.000 0.000 0.197 296 G C 0.104 175.113 174.900 0.182 0.000 1.149 296 G CA 0.281 45.433 45.100 0.086 0.000 0.847 296 G HN 0.834 nan 8.290 nan 0.000 0.469 297 N N 1.278 120.059 118.700 0.136 0.000 2.529 297 N HA 0.389 5.129 4.740 0.000 0.000 0.278 297 N C 0.067 175.595 175.510 0.031 0.000 1.146 297 N CA -0.314 52.796 53.050 0.100 0.000 0.980 297 N CB 1.541 40.047 38.487 0.033 0.000 1.124 297 N HN 0.483 nan 8.380 nan 0.000 0.458 298 R N 2.405 122.811 120.500 -0.155 0.000 2.389 298 R HA 0.149 4.489 4.340 0.000 0.000 0.295 298 R C 1.307 177.461 176.300 -0.243 0.000 1.075 298 R CA -0.103 55.659 56.100 -0.564 0.000 1.005 298 R CB 0.295 30.273 30.300 -0.536 0.000 0.987 298 R HN 0.675 nan 8.270 nan 0.000 0.452 299 I N 0.746 121.191 120.570 -0.207 0.000 3.790 299 I HA 0.352 4.522 4.170 0.000 0.000 0.305 299 I C 0.588 176.653 176.117 -0.087 0.000 1.253 299 I CA -0.257 60.981 61.300 -0.102 0.000 1.355 299 I CB 0.237 38.202 38.000 -0.058 0.000 1.137 299 I HN 0.368 nan 8.210 nan 0.000 0.435 300 A N 1.989 124.747 122.820 -0.104 0.000 2.264 300 A HA 0.711 5.031 4.320 0.000 0.000 0.304 300 A C -2.430 175.113 177.584 -0.069 0.000 1.100 300 A CA -1.340 50.657 52.037 -0.068 0.000 0.839 300 A CB -0.375 18.595 19.000 -0.049 0.000 1.121 300 A HN 0.039 nan 8.150 nan 0.000 0.496 301 P HA 0.192 nan 4.420 nan 0.000 0.269 301 P C -0.510 176.771 177.300 -0.032 0.000 1.217 301 P CA -0.101 62.979 63.100 -0.034 0.000 0.783 301 P CB 0.379 32.067 31.700 -0.021 0.000 0.898 302 E N 0.857 121.043 120.200 -0.023 0.000 2.324 302 E HA 0.378 4.728 4.350 0.000 0.000 0.271 302 E C 1.026 177.625 176.600 -0.002 0.000 1.028 302 E CA 1.061 57.454 56.400 -0.012 0.000 0.890 302 E CB -0.687 29.009 29.700 -0.006 0.000 1.004 302 E HN 0.660 nan 8.360 nan 0.000 0.431 303 G N 2.838 111.642 108.800 0.006 0.000 2.137 303 G HA2 -0.228 3.732 3.960 0.000 0.000 0.237 303 G HA3 -0.228 3.732 3.960 0.000 0.000 0.237 303 G C 0.089 174.993 174.900 0.007 0.000 1.002 303 G CA 0.127 45.233 45.100 0.009 0.000 0.702 303 G HN 0.595 nan 8.290 nan 0.000 0.515 304 V N -0.133 119.783 119.914 0.004 0.000 2.834 304 V HA 0.633 4.753 4.120 0.000 0.000 0.301 304 V C 0.749 176.849 176.094 0.010 0.000 1.066 304 V CA -0.429 61.873 62.300 0.004 0.000 1.052 304 V CB 1.195 33.016 31.823 -0.003 0.000 1.021 304 V HN 0.301 nan 8.190 nan 0.000 0.480 305 K N 3.826 124.231 120.400 0.009 0.000 2.118 305 K HA 0.678 4.998 4.320 0.000 0.000 0.267 305 K C -0.700 175.908 176.600 0.013 0.000 0.991 305 K CA -0.346 55.949 56.287 0.012 0.000 0.916 305 K CB 1.801 34.308 32.500 0.011 0.000 1.041 305 K HN 0.704 nan 8.250 nan 0.000 0.455 306 V N -0.094 119.830 119.914 0.017 0.000 3.181 306 V HA 0.625 4.745 4.120 0.000 0.000 0.307 306 V C -1.687 174.418 176.094 0.018 0.000 1.310 306 V CA -1.100 61.210 62.300 0.018 0.000 1.067 306 V CB 1.667 33.504 31.823 0.022 0.000 1.081 306 V HN 0.624 nan 8.190 nan 0.000 0.453 307 L N 1.096 122.330 121.223 0.019 0.000 2.371 307 L HA 0.692 5.033 4.340 0.000 0.000 0.262 307 L C -1.044 175.838 176.870 0.019 0.000 1.006 307 L CA -0.523 54.328 54.840 0.019 0.000 0.818 307 L CB 2.207 44.277 42.059 0.018 0.000 1.354 307 L HN 0.889 nan 8.230 nan 0.000 0.415 308 N N 1.600 120.311 118.700 0.018 0.000 2.697 308 N HA 0.327 5.067 4.740 0.000 0.000 0.253 308 N C -2.862 172.654 175.510 0.010 0.000 1.604 308 N CA -1.119 51.939 53.050 0.013 0.000 0.772 308 N CB 1.181 39.674 38.487 0.011 0.000 1.267 308 N HN 0.158 nan 8.380 nan 0.000 0.510 309 P HA 0.260 nan 4.420 nan 0.000 0.276 309 P C -0.022 177.269 177.300 -0.016 0.000 1.230 309 P CA -0.261 62.859 63.100 0.032 0.000 0.776 309 P CB 1.403 33.130 31.700 0.045 0.000 0.888 310 A N 2.392 125.192 122.820 -0.034 0.000 2.238 310 A HA 0.333 4.653 4.320 0.000 0.000 0.210 310 A C -0.022 177.110 177.584 -0.753 0.000 1.179 310 A CA 0.693 52.514 52.037 -0.359 0.000 0.827 310 A CB -0.514 18.250 19.000 -0.394 0.000 0.856 310 A HN 0.498 nan 8.150 nan 0.000 0.488 311 F N -0.989 118.984 119.950 0.039 0.000 2.668 311 F HA 0.493 5.021 4.527 0.000 0.000 0.309 311 F C -0.971 174.853 175.800 0.041 0.000 1.117 311 F CA -1.226 56.806 58.000 0.052 0.000 0.951 311 F CB 1.578 40.602 39.000 0.041 0.000 1.323 311 F HN 0.152 nan 8.300 nan 0.000 0.451 312 D N -0.678 119.870 120.400 0.246 0.000 2.566 312 D HA 0.695 5.335 4.640 0.000 0.000 0.254 312 D C -1.586 174.778 176.300 0.108 0.000 1.090 312 D CA -0.741 53.334 54.000 0.124 0.000 1.034 312 D CB 1.747 42.606 40.800 0.097 0.000 1.434 312 D HN 0.272 nan 8.370 nan 0.000 0.509 313 V N -0.149 119.771 119.914 0.009 0.000 2.495 313 V HA 0.556 4.676 4.120 0.000 0.000 0.298 313 V C -0.301 175.807 176.094 0.023 0.000 1.031 313 V CA -0.606 61.701 62.300 0.012 0.000 0.871 313 V CB 1.760 33.566 31.823 -0.029 0.000 0.988 313 V HN 0.695 nan 8.190 nan 0.000 0.432 314 T N 4.951 119.558 114.554 0.088 0.000 2.756 314 T HA 0.277 4.627 4.350 0.000 0.000 0.290 314 T C 0.001 174.735 174.700 0.057 0.000 0.985 314 T CA -0.516 61.657 62.100 0.123 0.000 0.955 314 T CB 0.507 69.430 68.868 0.091 0.000 0.930 314 T HN 0.851 nan 8.240 nan 0.000 0.451 315 E N 4.350 124.587 120.200 0.062 0.000 2.442 315 E HA -0.056 4.294 4.350 0.000 0.000 0.262 315 E C 0.971 177.600 176.600 0.048 0.000 1.004 315 E CA -0.282 56.144 56.400 0.043 0.000 0.928 315 E CB 0.693 30.423 29.700 0.050 0.000 0.937 315 E HN 0.707 nan 8.360 nan 0.000 0.446 316 N N 2.744 121.485 118.700 0.067 0.000 2.272 316 N HA -0.207 4.533 4.740 0.000 0.000 0.185 316 N C 1.259 176.927 175.510 0.263 0.000 1.014 316 N CA 1.956 55.086 53.050 0.133 0.000 0.870 316 N CB -0.799 37.827 38.487 0.231 0.000 0.975 316 N HN 0.628 nan 8.380 nan 0.000 0.433 317 T N -1.341 113.310 114.554 0.162 0.000 3.098 317 T HA 0.076 4.426 4.350 0.000 0.000 0.266 317 T C 1.732 176.474 174.700 0.070 0.000 1.145 317 T CA 0.398 62.569 62.100 0.118 0.000 1.092 317 T CB -0.224 68.682 68.868 0.063 0.000 0.908 317 T HN 0.206 nan 8.240 nan 0.000 0.526 318 L N -0.138 121.107 121.223 0.037 0.000 2.693 318 L HA 0.495 4.835 4.340 0.000 0.000 0.235 318 L C 0.190 177.024 176.870 -0.060 0.000 1.127 318 L CA -0.172 54.624 54.840 -0.073 0.000 0.914 318 L CB 0.248 42.193 42.059 -0.190 0.000 1.193 318 L HN 0.265 nan 8.230 nan 0.000 0.502 319 I N -0.905 119.742 120.570 0.128 0.000 2.377 319 I HA 0.142 4.312 4.170 0.000 0.000 0.293 319 I C 1.173 177.495 176.117 0.342 0.000 0.987 319 I CA -0.166 61.302 61.300 0.280 0.000 1.185 319 I CB 2.013 40.155 38.000 0.236 0.000 1.341 319 I HN -0.095 nan 8.210 nan 0.000 0.455 320 T N 4.295 119.001 114.554 0.253 0.000 2.851 320 T HA 0.189 4.539 4.350 0.000 0.000 0.262 320 T C 0.513 175.436 174.700 0.373 0.000 1.043 320 T CA 0.811 63.026 62.100 0.190 0.000 1.140 320 T CB 0.148 68.976 68.868 -0.066 0.000 0.872 320 T HN 0.765 nan 8.240 nan 0.000 0.446 321 A N -0.043 123.066 122.820 0.481 0.000 2.586 321 A HA 0.670 4.990 4.320 0.000 0.000 0.291 321 A C -1.988 175.806 177.584 0.350 0.000 1.062 321 A CA -0.851 51.488 52.037 0.502 0.000 0.666 321 A CB 0.737 19.989 19.000 0.421 0.000 1.281 321 A HN 0.241 nan 8.150 nan 0.000 0.421 322 I N 1.505 122.219 120.570 0.241 0.000 2.382 322 I HA 0.362 4.532 4.170 0.000 0.000 0.286 322 I C -0.720 175.433 176.117 0.059 0.000 1.002 322 I CA -0.352 60.998 61.300 0.083 0.000 1.135 322 I CB 1.557 39.535 38.000 -0.036 0.000 1.288 322 I HN 0.478 nan 8.210 nan 0.000 0.448 323 I N 6.089 126.669 120.570 0.017 0.000 2.337 323 I HA 0.242 4.412 4.170 0.000 0.000 0.291 323 I C 0.196 176.305 176.117 -0.015 0.000 1.046 323 I CA 0.261 61.550 61.300 -0.018 0.000 1.324 323 I CB 0.837 38.801 38.000 -0.059 0.000 1.409 323 I HN 0.544 nan 8.210 nan 0.000 0.494 324 T N 4.381 118.929 114.554 -0.010 0.000 2.930 324 T HA 0.157 4.507 4.350 0.000 0.000 0.290 324 T C 1.056 175.751 174.700 -0.010 0.000 1.052 324 T CA -0.630 61.463 62.100 -0.013 0.000 1.017 324 T CB 1.792 70.655 68.868 -0.008 0.000 1.137 324 T HN 0.672 nan 8.240 nan 0.000 0.511 325 E N 0.876 121.069 120.200 -0.011 0.000 2.516 325 E HA -0.043 4.307 4.350 0.000 0.000 0.199 325 E C 0.593 177.191 176.600 -0.002 0.000 1.069 325 E CA 0.925 57.322 56.400 -0.005 0.000 0.876 325 E CB 0.070 29.767 29.700 -0.006 0.000 0.843 325 E HN 0.520 nan 8.360 nan 0.000 0.530 326 K N 0.287 120.686 120.400 -0.001 0.000 2.413 326 K HA 0.300 4.620 4.320 0.000 0.000 0.204 326 K C 0.210 176.814 176.600 0.007 0.000 1.041 326 K CA 0.359 56.649 56.287 0.004 0.000 1.082 326 K CB 1.468 33.972 32.500 0.007 0.000 0.871 326 K HN 0.219 nan 8.250 nan 0.000 0.535 327 G N 0.356 109.159 108.800 0.004 0.000 2.347 327 G HA2 -0.089 3.871 3.960 0.000 0.000 0.477 327 G HA3 -0.089 3.871 3.960 0.000 0.000 0.477 327 G C -1.428 173.479 174.900 0.012 0.000 1.349 327 G CA -1.139 43.965 45.100 0.007 0.000 1.000 327 G HN -0.121 nan 8.290 nan 0.000 0.605 328 V N 1.342 121.264 119.914 0.013 0.000 2.368 328 V HA 0.413 4.533 4.120 0.000 0.000 0.266 328 V C 0.920 177.057 176.094 0.073 0.000 1.045 328 V CA -0.351 61.966 62.300 0.028 0.000 0.899 328 V CB 0.696 32.519 31.823 -0.000 0.000 1.006 328 V HN 0.565 nan 8.190 nan 0.000 0.470 329 I N 6.289 126.933 120.570 0.123 0.000 2.395 329 I HA 0.495 4.665 4.170 0.000 0.000 0.289 329 I C 0.532 176.836 176.117 0.311 0.000 1.023 329 I CA -0.205 61.213 61.300 0.197 0.000 1.350 329 I CB 0.646 38.783 38.000 0.230 0.000 1.409 329 I HN 0.555 nan 8.210 nan 0.000 0.507 330 R N 5.200 125.797 120.500 0.161 0.000 2.888 330 R HA 0.508 4.848 4.340 0.000 0.000 0.264 330 R C -2.737 173.291 176.300 -0.454 0.000 1.045 330 R CA -2.079 53.998 56.100 -0.038 0.000 0.962 330 R CB 1.306 31.594 30.300 -0.019 0.000 1.210 330 R HN 0.237 nan 8.270 nan 0.000 0.479 331 P HA 0.053 nan 4.420 nan 0.000 0.266 331 P C -2.383 174.723 177.300 -0.324 0.000 1.195 331 P CA -0.749 61.897 63.100 -0.756 0.000 0.768 331 P CB -0.027 31.338 31.700 -0.559 0.000 0.838 332 P HA 0.176 nan 4.420 nan 0.000 0.281 332 P C 0.229 177.451 177.300 -0.130 0.000 1.286 332 P CA 0.028 63.013 63.100 -0.192 0.000 0.772 332 P CB 0.131 31.785 31.700 -0.076 0.000 0.862 333 F N 1.197 121.160 119.950 0.021 0.000 2.046 333 F HA -0.208 4.319 4.527 0.000 0.000 0.297 333 F C 2.458 178.268 175.800 0.016 0.000 1.123 333 F CA 1.280 59.293 58.000 0.022 0.000 1.199 333 F CB -0.346 38.670 39.000 0.027 0.000 0.972 333 F HN 0.369 nan 8.300 nan 0.000 0.474 334 E N 0.400 120.729 120.200 0.214 0.000 2.130 334 E HA -0.316 4.034 4.350 0.000 0.000 0.196 334 E C 2.067 178.715 176.600 0.081 0.000 0.998 334 E CA 1.669 58.139 56.400 0.118 0.000 0.806 334 E CB -0.143 29.607 29.700 0.083 0.000 0.738 334 E HN 0.542 nan 8.360 nan 0.000 0.459 335 E N -0.294 119.944 120.200 0.064 0.000 2.051 335 E HA -0.145 4.205 4.350 0.000 0.000 0.189 335 E C 1.873 178.499 176.600 0.044 0.000 0.979 335 E CA 0.976 57.398 56.400 0.038 0.000 0.803 335 E CB 0.110 29.818 29.700 0.014 0.000 0.761 335 E HN 0.219 nan 8.360 nan 0.000 0.451 336 N N 0.554 119.291 118.700 0.061 0.000 2.250 336 N HA -0.060 4.680 4.740 0.000 0.000 0.181 336 N C 2.036 177.595 175.510 0.081 0.000 1.017 336 N CA 0.824 53.914 53.050 0.066 0.000 0.866 336 N CB -0.038 38.493 38.487 0.072 0.000 0.985 336 N HN 0.260 nan 8.380 nan 0.000 0.429 337 I N 1.522 122.158 120.570 0.111 0.000 2.264 337 I HA -0.244 3.926 4.170 0.000 0.000 0.248 337 I C 2.443 178.591 176.117 0.052 0.000 1.111 337 I CA 1.043 62.393 61.300 0.083 0.000 1.382 337 I CB -0.145 37.904 38.000 0.081 0.000 1.060 337 I HN 0.102 nan 8.210 nan 0.000 0.418 338 K N 1.489 121.919 120.400 0.050 0.000 2.209 338 K HA -0.187 4.134 4.320 0.000 0.000 0.204 338 K C 1.990 178.608 176.600 0.031 0.000 1.048 338 K CA 1.295 57.603 56.287 0.036 0.000 0.940 338 K CB 0.132 32.652 32.500 0.033 0.000 0.729 338 K HN 0.279 nan 8.250 nan 0.000 0.451 339 K N 0.028 120.448 120.400 0.033 0.000 2.031 339 K HA -0.081 4.239 4.320 0.000 0.000 0.205 339 K C 1.981 178.597 176.600 0.027 0.000 1.049 339 K CA 1.159 57.463 56.287 0.028 0.000 0.939 339 K CB -0.094 32.423 32.500 0.027 0.000 0.717 339 K HN 0.011 nan 8.250 nan 0.000 0.438 340 I N 1.640 122.229 120.570 0.031 0.000 2.252 340 I HA -0.215 3.955 4.170 0.000 0.000 0.245 340 I C 2.081 178.212 176.117 0.024 0.000 1.102 340 I CA 1.213 62.529 61.300 0.027 0.000 1.385 340 I CB -0.397 37.621 38.000 0.030 0.000 1.064 340 I HN 0.105 nan 8.210 nan 0.000 0.414 341 L N 0.028 121.266 121.223 0.025 0.000 2.013 341 L HA -0.229 4.111 4.340 0.000 0.000 0.212 341 L C 1.281 178.169 176.870 0.029 0.000 1.073 341 L CA 1.265 56.120 54.840 0.025 0.000 0.753 341 L CB -0.694 41.380 42.059 0.026 0.000 0.890 341 L HN 0.355 nan 8.230 nan 0.000 0.432 342 E N 0.000 120.216 120.200 0.026 0.000 2.725 342 E HA 0.000 4.350 4.350 0.000 0.000 0.291 342 E CA 0.000 56.415 56.400 0.025 0.000 0.976 342 E CB 0.000 29.713 29.700 0.021 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440