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 2yyy_1_B DATA FIRST_RESID 2 DATA SEQUENCE PAKVLINGYG SIGKRVADAV SMQDDMEVIG VTKTKPDFEA RLAVEKGYKL DATA SEQUENCE FVAIPDNERV KLFEDAGIPV EGTILDIIED ADIVVDGAPK KIGKQNLENI DATA SEQUENCE YKPHKVKAIL QGGEKAKDVE DNFNALWSYN RCYGKDYVRV VSCNTTGLCR DATA SEQUENCE ILYAINSIAD IKKARIVLVR RAADPNDDKT GPVNAITPNP VTVPSHHGPD DATA SEQUENCE VVSVVPEFEG KILTSAVIVP TTLMHMHTLM VEVDGDVSRD DILEAIKKTP DATA SEQUENCE RIITVRAEDG FSSTAKIIEY GRDLGRLRYD INELVVWEES INVLENEIFL DATA SEQUENCE MQAVHQESIV IPENIDCIRA MLQMEEDNFK SIEKTNKAMG IQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.014 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 A N 1.592 124.400 122.820 -0.021 0.000 2.511 3 A HA 0.356 4.671 4.320 -0.009 0.000 0.242 3 A C -0.069 177.494 177.584 -0.034 0.000 1.069 3 A CA 0.183 52.198 52.037 -0.037 0.000 0.763 3 A CB 0.043 19.013 19.000 -0.049 0.000 1.001 3 A HN 0.362 nan 8.150 nan 0.000 0.498 4 K N 2.480 122.855 120.400 -0.043 0.000 2.266 4 K HA 0.399 4.713 4.320 -0.009 0.000 0.274 4 K C -1.159 175.404 176.600 -0.060 0.000 1.090 4 K CA -0.303 55.960 56.287 -0.040 0.000 0.925 4 K CB 1.207 33.683 32.500 -0.040 0.000 1.225 4 K HN 0.428 nan 8.250 nan 0.000 0.458 5 V N 4.687 124.570 119.914 -0.052 0.000 2.394 5 V HA 0.237 4.352 4.120 -0.009 0.000 0.282 5 V C -0.318 175.730 176.094 -0.077 0.000 1.031 5 V CA -1.011 61.244 62.300 -0.074 0.000 0.881 5 V CB 1.198 32.983 31.823 -0.064 0.000 0.982 5 V HN 0.530 nan 8.190 nan 0.000 0.451 6 L N 6.619 127.775 121.223 -0.111 0.000 2.295 6 L HA 0.566 4.901 4.340 -0.009 0.000 0.285 6 L C -0.370 176.434 176.870 -0.110 0.000 1.035 6 L CA 0.013 54.782 54.840 -0.118 0.000 0.806 6 L CB 1.136 43.101 42.059 -0.157 0.000 1.214 6 L HN 0.429 nan 8.230 nan 0.000 0.426 7 I N 4.749 125.270 120.570 -0.082 0.000 2.287 7 I HA 0.227 4.391 4.170 -0.009 0.000 0.290 7 I C -0.029 176.075 176.117 -0.022 0.000 1.069 7 I CA -0.256 61.009 61.300 -0.059 0.000 1.237 7 I CB 0.257 38.228 38.000 -0.047 0.000 1.418 7 I HN 0.615 nan 8.210 nan 0.000 0.481 8 N N 5.496 124.189 118.700 -0.012 0.000 2.602 8 N HA 0.473 5.208 4.740 -0.009 0.000 0.238 8 N C 0.207 175.751 175.510 0.057 0.000 1.084 8 N CA 0.103 53.179 53.050 0.043 0.000 0.952 8 N CB 0.479 39.041 38.487 0.123 0.000 1.244 8 N HN 0.844 nan 8.380 nan 0.000 0.512 9 G N 3.021 111.857 108.800 0.061 0.000 2.499 9 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.474 9 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.474 9 G C -0.950 173.992 174.900 0.070 0.000 1.044 9 G CA -0.848 44.289 45.100 0.062 0.000 1.316 9 G HN 0.511 nan 8.290 nan 0.000 0.617 10 Y N 2.525 122.799 120.300 -0.043 0.000 2.724 10 Y HA 0.478 5.022 4.550 -0.010 0.000 0.354 10 Y C 1.084 176.948 175.900 -0.059 0.000 1.270 10 Y CA 0.643 58.702 58.100 -0.068 0.000 1.902 10 Y CB -0.255 38.162 38.460 -0.071 0.000 1.981 10 Y HN 0.614 nan 8.280 nan 0.000 0.428 11 G N -0.052 108.662 108.800 -0.143 0.000 2.890 11 G HA2 0.145 4.099 3.960 -0.009 0.000 0.189 11 G HA3 0.145 4.099 3.960 -0.009 0.000 0.189 11 G C 0.810 175.581 174.900 -0.214 0.000 1.342 11 G CA -0.085 44.923 45.100 -0.152 0.000 1.026 11 G HN 0.321 nan 8.290 nan 0.000 0.579 12 S N -0.459 115.157 115.700 -0.141 0.000 2.359 12 S HA -0.157 4.308 4.470 -0.009 0.000 0.223 12 S C 2.402 176.911 174.600 -0.151 0.000 1.039 12 S CA 1.264 59.381 58.200 -0.138 0.000 1.042 12 S CB -0.293 62.854 63.200 -0.089 0.000 0.915 12 S HN 0.370 nan 8.310 nan 0.000 0.439 13 I N 1.410 121.908 120.570 -0.119 0.000 2.193 13 I HA -0.060 4.104 4.170 -0.009 0.000 0.240 13 I C 2.777 178.812 176.117 -0.137 0.000 1.084 13 I CA 1.462 62.698 61.300 -0.107 0.000 1.365 13 I CB -2.199 35.761 38.000 -0.067 0.000 1.064 13 I HN 0.358 nan 8.210 nan 0.000 0.410 14 G N 2.281 110.991 108.800 -0.150 0.000 2.469 14 G HA2 -0.296 3.658 3.960 -0.009 0.000 0.219 14 G HA3 -0.296 3.658 3.960 -0.009 0.000 0.219 14 G C 1.653 176.392 174.900 -0.268 0.000 1.150 14 G CA 1.185 46.193 45.100 -0.154 0.000 0.763 14 G HN 0.560 nan 8.290 nan 0.000 0.561 15 K N 0.259 120.332 120.400 -0.545 0.000 2.148 15 K HA 0.018 4.332 4.320 -0.009 0.000 0.204 15 K C 2.402 178.830 176.600 -0.287 0.000 1.050 15 K CA 0.876 56.686 56.287 -0.795 0.000 0.942 15 K CB -0.230 31.561 32.500 -1.181 0.000 0.724 15 K HN 0.238 nan 8.250 nan 0.000 0.446 16 R N 0.850 121.229 120.500 -0.202 0.000 2.075 16 R HA 0.023 4.358 4.340 -0.009 0.000 0.226 16 R C 2.401 178.666 176.300 -0.059 0.000 1.114 16 R CA 0.996 57.038 56.100 -0.097 0.000 0.972 16 R CB -0.307 29.940 30.300 -0.089 0.000 0.869 16 R HN -0.014 nan 8.270 nan 0.000 0.437 17 V N 1.306 121.174 119.914 -0.077 0.000 2.407 17 V HA -0.237 3.877 4.120 -0.009 0.000 0.248 17 V C 2.427 178.496 176.094 -0.042 0.000 1.055 17 V CA 1.940 64.206 62.300 -0.056 0.000 1.049 17 V CB -0.679 31.103 31.823 -0.069 0.000 0.662 17 V HN 0.388 nan 8.190 nan 0.000 0.455 18 A N 0.212 122.991 122.820 -0.068 0.000 1.877 18 A HA -0.255 4.059 4.320 -0.009 0.000 0.216 18 A C 1.999 179.635 177.584 0.087 0.000 1.186 18 A CA 2.111 54.093 52.037 -0.092 0.000 0.620 18 A CB -0.662 18.154 19.000 -0.308 0.000 0.822 18 A HN 0.530 nan 8.150 nan 0.000 0.443 19 D N 0.060 120.539 120.400 0.132 0.000 2.144 19 D HA -0.032 4.603 4.640 -0.009 0.000 0.199 19 D C 2.174 178.540 176.300 0.109 0.000 0.984 19 D CA 1.514 55.627 54.000 0.187 0.000 0.834 19 D CB -0.458 40.429 40.800 0.145 0.000 0.955 19 D HN 0.436 nan 8.370 nan 0.000 0.465 20 A N 0.547 123.402 122.820 0.058 0.000 1.930 20 A HA -0.101 4.213 4.320 -0.009 0.000 0.217 20 A C 2.503 180.111 177.584 0.039 0.000 1.175 20 A CA 0.959 53.019 52.037 0.039 0.000 0.627 20 A CB -0.674 18.337 19.000 0.017 0.000 0.815 20 A HN 0.132 nan 8.150 nan 0.000 0.443 21 V N 0.075 120.011 119.914 0.036 0.000 2.295 21 V HA -0.243 3.872 4.120 -0.009 0.000 0.246 21 V C 2.779 178.910 176.094 0.062 0.000 1.049 21 V CA 2.394 64.715 62.300 0.034 0.000 1.024 21 V CB -0.862 30.973 31.823 0.020 0.000 0.648 21 V HN 0.566 nan 8.190 nan 0.000 0.447 22 S N -0.505 115.260 115.700 0.108 0.000 2.400 22 S HA -0.212 4.253 4.470 -0.009 0.000 0.232 22 S C 1.857 176.496 174.600 0.065 0.000 1.025 22 S CA 1.803 60.070 58.200 0.111 0.000 0.993 22 S CB -0.379 62.923 63.200 0.171 0.000 0.808 22 S HN 0.504 nan 8.310 nan 0.000 0.478 23 M N 0.814 120.449 119.600 0.059 0.000 2.394 23 M HA 0.006 4.480 4.480 -0.009 0.000 0.264 23 M C 0.315 176.634 176.300 0.033 0.000 1.073 23 M CA 0.677 56.002 55.300 0.042 0.000 1.111 23 M CB -0.056 32.568 32.600 0.041 0.000 1.401 23 M HN 0.183 nan 8.290 nan 0.000 0.448 24 Q N 1.088 120.908 119.800 0.033 0.000 2.354 24 Q HA 0.008 4.342 4.340 -0.009 0.000 0.244 24 Q C 0.349 176.364 176.000 0.024 0.000 0.969 24 Q CA 0.290 56.109 55.803 0.027 0.000 0.885 24 Q CB 0.409 29.161 28.738 0.024 0.000 1.241 24 Q HN 0.331 nan 8.270 nan 0.000 0.461 25 D N -0.711 119.702 120.400 0.021 0.000 2.339 25 D HA -0.073 4.562 4.640 -0.009 0.000 0.217 25 D C 0.082 176.392 176.300 0.016 0.000 1.050 25 D CA 0.236 54.246 54.000 0.018 0.000 0.856 25 D CB 0.169 40.978 40.800 0.016 0.000 0.922 25 D HN 0.479 nan 8.370 nan 0.000 0.518 26 D N 0.158 120.568 120.400 0.016 0.000 2.513 26 D HA 0.143 4.777 4.640 -0.009 0.000 0.222 26 D C 0.452 176.756 176.300 0.005 0.000 1.210 26 D CA -0.357 53.650 54.000 0.012 0.000 0.825 26 D CB -0.310 40.499 40.800 0.016 0.000 1.037 26 D HN 0.395 nan 8.370 nan 0.000 0.506 27 M N -0.978 118.627 119.600 0.008 0.000 2.578 27 M HA 0.590 5.065 4.480 -0.009 0.000 0.276 27 M C -1.737 174.573 176.300 0.016 0.000 1.245 27 M CA -0.809 54.492 55.300 0.002 0.000 0.871 27 M CB 3.022 35.616 32.600 -0.009 0.000 1.722 27 M HN -0.068 nan 8.290 nan 0.000 0.473 28 E N 0.775 120.984 120.200 0.016 0.000 2.383 28 E HA 0.666 5.010 4.350 -0.009 0.000 0.275 28 E C -1.812 174.817 176.600 0.048 0.000 0.918 28 E CA -1.117 55.307 56.400 0.041 0.000 0.764 28 E CB 2.714 32.436 29.700 0.035 0.000 1.252 28 E HN 0.531 nan 8.360 nan 0.000 0.449 29 V N 3.720 123.696 119.914 0.103 0.000 2.385 29 V HA 0.117 4.231 4.120 -0.009 0.000 0.269 29 V C 1.199 177.368 176.094 0.125 0.000 1.043 29 V CA -0.286 62.079 62.300 0.108 0.000 0.906 29 V CB 0.397 32.327 31.823 0.179 0.000 0.995 29 V HN 0.758 nan 8.190 nan 0.000 0.467 30 I N 1.921 122.530 120.570 0.064 0.000 3.419 30 I HA 0.613 4.778 4.170 -0.009 0.000 0.286 30 I C 0.828 177.025 176.117 0.135 0.000 1.268 30 I CA 0.475 61.818 61.300 0.071 0.000 1.414 30 I CB 0.177 38.179 38.000 0.002 0.000 1.074 30 I HN 0.631 nan 8.210 nan 0.000 0.457 31 G N 0.921 109.791 108.800 0.117 0.000 2.442 31 G HA2 0.469 4.423 3.960 -0.009 0.000 0.296 31 G HA3 0.469 4.423 3.960 -0.009 0.000 0.296 31 G C -1.404 173.537 174.900 0.068 0.000 1.564 31 G CA -0.065 45.166 45.100 0.217 0.000 0.828 31 G HN 0.381 nan 8.290 nan 0.000 0.571 32 V N -1.471 118.483 119.914 0.066 0.000 2.914 32 V HA 0.990 5.105 4.120 -0.009 0.000 0.314 32 V C 0.055 176.164 176.094 0.025 0.000 1.084 32 V CA -0.093 62.181 62.300 -0.043 0.000 0.963 32 V CB 1.653 33.313 31.823 -0.271 0.000 1.025 32 V HN 1.688 nan 8.190 nan 0.000 0.432 33 T N 0.687 115.264 114.554 0.037 0.000 2.887 33 T HA 0.784 5.128 4.350 -0.009 0.000 0.288 33 T C -0.724 174.012 174.700 0.060 0.000 1.021 33 T CA -0.790 61.335 62.100 0.041 0.000 1.000 33 T CB 2.102 70.996 68.868 0.043 0.000 1.034 33 T HN 0.870 nan 8.240 nan 0.000 0.467 34 K N 0.904 121.329 120.400 0.041 0.000 2.482 34 K HA 0.494 4.809 4.320 -0.009 0.000 0.257 34 K C 0.884 177.595 176.600 0.185 0.000 0.969 34 K CA -0.593 55.779 56.287 0.141 0.000 0.842 34 K CB 1.981 34.628 32.500 0.245 0.000 1.359 34 K HN 0.886 nan 8.250 nan 0.000 0.441 35 T N -2.338 112.351 114.554 0.226 0.000 3.023 35 T HA 0.199 4.544 4.350 -0.009 0.000 0.249 35 T C 0.132 175.027 174.700 0.325 0.000 1.050 35 T CA 0.375 62.627 62.100 0.253 0.000 1.088 35 T CB 0.273 69.216 68.868 0.125 0.000 0.946 35 T HN 0.370 nan 8.240 nan 0.000 0.480 36 K N 2.572 123.093 120.400 0.202 0.000 2.221 36 K HA 0.422 4.737 4.320 -0.009 0.000 0.258 36 K C -2.917 173.487 176.600 -0.327 0.000 0.944 36 K CA -2.482 53.758 56.287 -0.078 0.000 0.823 36 K CB 1.936 34.398 32.500 -0.063 0.000 1.113 36 K HN -0.049 nan 8.250 nan 0.000 0.431 37 P HA -0.012 nan 4.420 nan 0.000 0.226 37 P C -1.274 175.853 177.300 -0.289 0.000 1.783 37 P CA -0.055 62.545 63.100 -0.834 0.000 0.980 37 P CB -0.297 30.815 31.700 -0.980 0.000 1.967 38 D N 0.134 120.441 120.400 -0.156 0.000 2.567 38 D HA 0.091 4.725 4.640 -0.009 0.000 0.275 38 D C 1.167 177.456 176.300 -0.018 0.000 1.195 38 D CA -0.971 52.983 54.000 -0.076 0.000 1.087 38 D CB -0.244 40.482 40.800 -0.124 0.000 1.165 38 D HN 0.119 nan 8.370 nan 0.000 0.609 39 F N -0.940 119.023 119.950 0.022 0.000 2.365 39 F HA 0.114 4.636 4.527 -0.008 0.000 0.300 39 F C 1.563 177.409 175.800 0.077 0.000 1.090 39 F CA 0.789 58.813 58.000 0.039 0.000 1.408 39 F CB -0.576 38.443 39.000 0.031 0.000 1.060 39 F HN 0.221 nan 8.300 nan 0.000 0.534 40 E N 1.241 121.132 120.200 -0.516 0.000 2.076 40 E HA -0.058 4.287 4.350 -0.009 0.000 0.190 40 E C 2.532 179.168 176.600 0.060 0.000 0.979 40 E CA 0.822 57.094 56.400 -0.213 0.000 0.807 40 E CB -0.347 29.154 29.700 -0.332 0.000 0.761 40 E HN 0.517 nan 8.360 nan 0.000 0.454 41 A N 1.999 124.834 122.820 0.026 0.000 1.883 41 A HA -0.235 4.080 4.320 -0.009 0.000 0.217 41 A C 2.125 179.742 177.584 0.055 0.000 1.186 41 A CA 1.457 53.538 52.037 0.074 0.000 0.624 41 A CB -0.487 18.627 19.000 0.189 0.000 0.822 41 A HN 0.079 nan 8.150 nan 0.000 0.444 42 R N -1.385 119.161 120.500 0.077 0.000 2.083 42 R HA -0.127 4.207 4.340 -0.009 0.000 0.237 42 R C 2.046 178.399 176.300 0.088 0.000 1.137 42 R CA 1.404 57.554 56.100 0.084 0.000 0.951 42 R CB -0.551 29.816 30.300 0.110 0.000 0.851 42 R HN 0.425 nan 8.270 nan 0.000 0.434 43 L N 0.684 121.987 121.223 0.134 0.000 2.042 43 L HA -0.130 4.205 4.340 -0.009 0.000 0.210 43 L C 2.317 179.268 176.870 0.135 0.000 1.076 43 L CA 1.865 56.802 54.840 0.163 0.000 0.749 43 L CB -1.059 41.146 42.059 0.243 0.000 0.893 43 L HN 0.168 nan 8.230 nan 0.000 0.432 44 A N -1.373 121.476 122.820 0.048 0.000 1.883 44 A HA -0.182 4.133 4.320 -0.009 0.000 0.217 44 A C 2.367 179.962 177.584 0.020 0.000 1.186 44 A CA 2.058 54.040 52.037 -0.091 0.000 0.624 44 A CB -0.982 17.632 19.000 -0.643 0.000 0.822 44 A HN 0.252 nan 8.150 nan 0.000 0.444 45 V N 0.309 120.214 119.914 -0.016 0.000 2.295 45 V HA -0.218 3.896 4.120 -0.009 0.000 0.246 45 V C 2.555 178.639 176.094 -0.016 0.000 1.049 45 V CA 2.162 64.451 62.300 -0.019 0.000 1.024 45 V CB -0.726 31.087 31.823 -0.015 0.000 0.648 45 V HN 0.522 nan 8.190 nan 0.000 0.447 46 E N 0.219 120.425 120.200 0.010 0.000 2.153 46 E HA -0.200 4.145 4.350 -0.009 0.000 0.194 46 E C 2.125 178.713 176.600 -0.020 0.000 0.988 46 E CA 0.998 57.401 56.400 0.005 0.000 0.811 46 E CB -0.249 29.472 29.700 0.034 0.000 0.746 46 E HN 0.581 nan 8.360 nan 0.000 0.466 47 K N -0.710 119.678 120.400 -0.020 0.000 2.486 47 K HA 0.027 4.341 4.320 -0.009 0.000 0.194 47 K C 1.088 177.518 176.600 -0.282 0.000 1.033 47 K CA 0.574 56.801 56.287 -0.100 0.000 1.004 47 K CB 0.310 32.807 32.500 -0.005 0.000 0.798 47 K HN 0.240 nan 8.250 nan 0.000 0.495 48 G N 0.418 109.087 108.800 -0.217 0.000 2.176 48 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.232 48 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.232 48 G C -0.291 174.458 174.900 -0.252 0.000 0.986 48 G CA -0.361 44.600 45.100 -0.231 0.000 0.643 48 G HN 0.159 nan 8.290 nan 0.000 0.522 49 Y N 1.173 121.443 120.300 -0.051 0.000 2.397 49 Y HA 0.469 5.014 4.550 -0.009 0.000 0.335 49 Y C 1.305 177.151 175.900 -0.088 0.000 1.213 49 Y CA -0.218 57.844 58.100 -0.063 0.000 1.391 49 Y CB 0.621 39.015 38.460 -0.110 0.000 1.293 49 Y HN -0.010 nan 8.280 nan 0.000 0.557 50 K N 2.938 123.417 120.400 0.132 0.000 2.349 50 K HA 0.246 4.560 4.320 -0.009 0.000 0.288 50 K C -1.013 175.549 176.600 -0.063 0.000 1.058 50 K CA -0.546 55.734 56.287 -0.011 0.000 0.953 50 K CB 0.617 33.178 32.500 0.102 0.000 0.997 50 K HN 0.399 nan 8.250 nan 0.000 0.477 51 L N 4.945 126.009 121.223 -0.264 0.000 2.282 51 L HA 0.445 4.779 4.340 -0.009 0.000 0.288 51 L C -1.307 175.263 176.870 -0.499 0.000 1.033 51 L CA -0.002 54.682 54.840 -0.260 0.000 0.807 51 L CB 0.297 42.227 42.059 -0.217 0.000 1.209 51 L HN 0.392 nan 8.230 nan 0.000 0.423 52 F N 3.617 123.451 119.950 -0.193 0.000 2.538 52 F HA 0.555 5.077 4.527 -0.008 0.000 0.325 52 F C 0.012 175.631 175.800 -0.303 0.000 1.066 52 F CA -1.024 56.846 58.000 -0.216 0.000 0.946 52 F CB 1.829 40.744 39.000 -0.141 0.000 1.199 52 F HN 0.053 nan 8.300 nan 0.000 0.473 53 V N 2.712 122.513 119.914 -0.188 0.000 2.470 53 V HA 0.175 4.289 4.120 -0.009 0.000 0.276 53 V C 0.874 176.927 176.094 -0.068 0.000 1.040 53 V CA 0.076 62.211 62.300 -0.276 0.000 1.008 53 V CB 0.702 32.333 31.823 -0.320 0.000 0.990 53 V HN 1.026 nan 8.190 nan 0.000 0.477 54 A N 5.678 128.479 122.820 -0.031 0.000 2.015 54 A HA 0.098 4.412 4.320 -0.009 0.000 0.219 54 A C 0.867 178.450 177.584 -0.001 0.000 1.163 54 A CA 0.997 53.037 52.037 0.005 0.000 0.646 54 A CB -0.218 18.800 19.000 0.029 0.000 0.806 54 A HN 0.698 nan 8.150 nan 0.000 0.448 55 I N 0.936 121.511 120.570 0.008 0.000 2.377 55 I HA 0.252 4.417 4.170 -0.009 0.000 0.293 55 I C -2.219 173.902 176.117 0.006 0.000 0.987 55 I CA -2.444 58.860 61.300 0.007 0.000 1.185 55 I CB 1.993 40.006 38.000 0.022 0.000 1.341 55 I HN -0.005 nan 8.210 nan 0.000 0.455 56 P HA 0.089 nan 4.420 nan 0.000 0.241 56 P C -1.139 176.169 177.300 0.013 0.000 1.760 56 P CA 0.138 63.241 63.100 0.006 0.000 1.081 56 P CB -0.064 31.638 31.700 0.004 0.000 1.975 57 D N 1.922 122.333 120.400 0.019 0.000 2.686 57 D HA 0.123 4.758 4.640 -0.009 0.000 0.249 57 D C 0.749 177.069 176.300 0.033 0.000 1.260 57 D CA -0.529 53.486 54.000 0.026 0.000 0.910 57 D CB 0.822 41.641 40.800 0.032 0.000 1.323 57 D HN -0.220 nan 8.370 nan 0.000 0.561 58 N N 2.354 121.070 118.700 0.027 0.000 2.223 58 N HA -0.122 4.613 4.740 -0.009 0.000 0.185 58 N C 1.086 176.621 175.510 0.041 0.000 1.016 58 N CA 0.792 53.860 53.050 0.030 0.000 0.863 58 N CB 0.194 38.694 38.487 0.022 0.000 0.983 58 N HN 0.641 nan 8.380 nan 0.000 0.429 59 E N 0.270 120.494 120.200 0.039 0.000 2.153 59 E HA -0.179 4.165 4.350 -0.009 0.000 0.194 59 E C 1.939 178.579 176.600 0.067 0.000 0.988 59 E CA 0.718 57.144 56.400 0.043 0.000 0.811 59 E CB 0.053 29.773 29.700 0.033 0.000 0.746 59 E HN 0.172 nan 8.360 nan 0.000 0.466 60 R N 0.712 121.263 120.500 0.085 0.000 2.075 60 R HA -0.074 4.260 4.340 -0.009 0.000 0.226 60 R C 2.134 178.574 176.300 0.233 0.000 1.114 60 R CA 0.806 56.996 56.100 0.149 0.000 0.972 60 R CB -0.441 29.946 30.300 0.144 0.000 0.869 60 R HN -0.040 nan 8.270 nan 0.000 0.437 61 V N 1.443 121.438 119.914 0.135 0.000 2.332 61 V HA -0.280 3.834 4.120 -0.009 0.000 0.248 61 V C 2.328 178.518 176.094 0.160 0.000 1.055 61 V CA 2.278 64.645 62.300 0.112 0.000 1.038 61 V CB -0.571 31.267 31.823 0.025 0.000 0.651 61 V HN 0.423 nan 8.190 nan 0.000 0.450 62 K N -0.236 120.229 120.400 0.109 0.000 2.148 62 K HA -0.169 4.145 4.320 -0.009 0.000 0.204 62 K C 2.017 178.669 176.600 0.087 0.000 1.050 62 K CA 1.244 57.580 56.287 0.081 0.000 0.942 62 K CB -0.246 32.283 32.500 0.048 0.000 0.724 62 K HN 0.295 nan 8.250 nan 0.000 0.446 63 L N 0.415 121.697 121.223 0.099 0.000 2.042 63 L HA -0.117 4.218 4.340 -0.009 0.000 0.210 63 L C 1.802 178.657 176.870 -0.025 0.000 1.076 63 L CA 1.699 56.550 54.840 0.020 0.000 0.749 63 L CB -0.459 41.593 42.059 -0.010 0.000 0.893 63 L HN 0.185 nan 8.230 nan 0.000 0.432 64 F N -0.249 119.695 119.950 -0.010 0.000 2.146 64 F HA -0.153 4.368 4.527 -0.009 0.000 0.298 64 F C 2.424 178.213 175.800 -0.019 0.000 1.096 64 F CA 1.362 59.352 58.000 -0.017 0.000 1.275 64 F CB -0.483 38.501 39.000 -0.028 0.000 1.008 64 F HN 0.134 nan 8.300 nan 0.000 0.480 65 E N 0.063 120.362 120.200 0.166 0.000 2.085 65 E HA -0.217 4.128 4.350 -0.009 0.000 0.194 65 E C 1.661 178.287 176.600 0.042 0.000 0.994 65 E CA 1.478 57.926 56.400 0.080 0.000 0.801 65 E CB -0.241 29.493 29.700 0.057 0.000 0.743 65 E HN 0.349 nan 8.360 nan 0.000 0.453 66 D N 0.279 120.696 120.400 0.029 0.000 2.219 66 D HA -0.092 4.542 4.640 -0.009 0.000 0.205 66 D C 1.584 177.879 176.300 -0.009 0.000 0.970 66 D CA 0.991 54.994 54.000 0.006 0.000 0.851 66 D CB -0.087 40.712 40.800 -0.002 0.000 0.943 66 D HN 0.161 nan 8.370 nan 0.000 0.488 67 A N -0.084 122.722 122.820 -0.023 0.000 2.208 67 A HA 0.366 4.681 4.320 -0.009 0.000 0.209 67 A C 1.779 179.360 177.584 -0.005 0.000 1.161 67 A CA 0.987 53.002 52.037 -0.037 0.000 0.782 67 A CB -0.275 18.662 19.000 -0.104 0.000 0.816 67 A HN 0.225 nan 8.150 nan 0.000 0.477 68 G N -0.594 108.215 108.800 0.015 0.000 2.176 68 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.252 68 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.252 68 G C 0.011 174.931 174.900 0.033 0.000 1.024 68 G CA 0.407 45.520 45.100 0.021 0.000 0.755 68 G HN 0.524 nan 8.290 nan 0.000 0.507 69 I N 1.307 121.914 120.570 0.062 0.000 2.304 69 I HA 0.258 4.422 4.170 -0.009 0.000 0.291 69 I C -1.939 174.229 176.117 0.084 0.000 1.018 69 I CA -2.351 59.003 61.300 0.090 0.000 1.260 69 I CB 1.417 39.516 38.000 0.165 0.000 1.390 69 I HN -0.152 nan 8.210 nan 0.000 0.475 70 P HA 0.034 nan 4.420 nan 0.000 0.262 70 P C -0.670 176.576 177.300 -0.089 0.000 1.199 70 P CA 0.012 63.094 63.100 -0.030 0.000 0.763 70 P CB 0.404 32.076 31.700 -0.047 0.000 0.790 71 V N 0.644 120.475 119.914 -0.138 0.000 2.680 71 V HA 0.425 4.540 4.120 -0.009 0.000 0.309 71 V C 0.734 176.620 176.094 -0.347 0.000 1.052 71 V CA -0.506 61.620 62.300 -0.289 0.000 0.908 71 V CB 2.563 34.182 31.823 -0.339 0.000 1.001 71 V HN 0.271 nan 8.190 nan 0.000 0.431 72 E N 2.187 122.012 120.200 -0.625 0.000 2.479 72 E HA 0.393 4.737 4.350 -0.009 0.000 0.193 72 E C 0.847 177.228 176.600 -0.366 0.000 1.049 72 E CA 0.986 57.016 56.400 -0.617 0.000 0.870 72 E CB 0.887 29.957 29.700 -1.051 0.000 0.944 72 E HN 1.237 nan 8.360 nan 0.000 0.492 73 G N 0.723 109.364 108.800 -0.265 0.000 2.260 73 G HA2 -0.112 3.843 3.960 -0.009 0.000 0.250 73 G HA3 -0.112 3.843 3.960 -0.009 0.000 0.250 73 G C -0.227 174.741 174.900 0.113 0.000 1.340 73 G CA -0.263 44.850 45.100 0.021 0.000 1.056 73 G HN 0.152 nan 8.290 nan 0.000 0.471 74 T N -2.127 112.540 114.554 0.189 0.000 2.905 74 T HA 0.597 4.942 4.350 -0.009 0.000 0.283 74 T C 1.626 176.386 174.700 0.100 0.000 1.031 74 T CA 0.448 62.619 62.100 0.117 0.000 1.002 74 T CB 1.640 70.526 68.868 0.030 0.000 1.200 74 T HN 1.564 nan 8.240 nan 0.000 0.560 75 I N 0.397 120.963 120.570 -0.006 0.000 2.300 75 I HA -0.112 4.052 4.170 -0.009 0.000 0.252 75 I C 1.959 177.967 176.117 -0.182 0.000 1.119 75 I CA 1.597 62.826 61.300 -0.120 0.000 1.384 75 I CB -0.485 37.465 38.000 -0.083 0.000 1.062 75 I HN 0.662 nan 8.210 nan 0.000 0.426 76 L N -0.085 121.075 121.223 -0.105 0.000 2.291 76 L HA -0.121 4.214 4.340 -0.009 0.000 0.214 76 L C 1.633 178.449 176.870 -0.089 0.000 1.120 76 L CA 0.773 55.551 54.840 -0.103 0.000 0.799 76 L CB -0.806 41.247 42.059 -0.011 0.000 0.925 76 L HN 0.258 nan 8.230 nan 0.000 0.446 77 D N -0.185 120.178 120.400 -0.061 0.000 2.347 77 D HA -0.058 4.577 4.640 -0.009 0.000 0.215 77 D C 1.718 177.921 176.300 -0.161 0.000 0.976 77 D CA 0.986 54.974 54.000 -0.021 0.000 0.884 77 D CB 0.781 41.672 40.800 0.153 0.000 0.915 77 D HN 0.322 nan 8.370 nan 0.000 0.526 78 I N -0.453 119.880 120.570 -0.396 0.000 4.592 78 I HA 0.068 4.232 4.170 -0.009 0.000 0.329 78 I C 1.458 177.359 176.117 -0.361 0.000 1.309 78 I CA -0.042 60.925 61.300 -0.555 0.000 1.243 78 I CB 0.531 37.727 38.000 -1.339 0.000 1.241 78 I HN -0.281 nan 8.210 nan 0.000 0.434 79 I N 1.274 121.652 120.570 -0.321 0.000 2.361 79 I HA -0.219 3.946 4.170 -0.009 0.000 0.251 79 I C 1.984 177.996 176.117 -0.176 0.000 1.133 79 I CA 1.861 62.995 61.300 -0.276 0.000 1.413 79 I CB -0.288 37.460 38.000 -0.420 0.000 1.073 79 I HN 0.239 nan 8.210 nan 0.000 0.424 80 E N -0.114 120.012 120.200 -0.124 0.000 2.418 80 E HA -0.153 4.191 4.350 -0.009 0.000 0.197 80 E C 0.886 177.459 176.600 -0.045 0.000 1.026 80 E CA 0.737 57.120 56.400 -0.029 0.000 0.862 80 E CB -0.056 29.657 29.700 0.022 0.000 0.799 80 E HN 0.561 nan 8.360 nan 0.000 0.518 81 D N 0.304 120.654 120.400 -0.084 0.000 2.354 81 D HA 0.065 4.700 4.640 -0.009 0.000 0.209 81 D C 0.230 176.485 176.300 -0.076 0.000 1.015 81 D CA 0.137 54.095 54.000 -0.071 0.000 0.867 81 D CB 0.245 40.998 40.800 -0.078 0.000 0.933 81 D HN 0.037 nan 8.370 nan 0.000 0.520 82 A N 0.875 123.638 122.820 -0.095 0.000 2.401 82 A HA 0.125 4.439 4.320 -0.009 0.000 0.259 82 A C 0.897 178.432 177.584 -0.082 0.000 1.103 82 A CA -0.294 51.684 52.037 -0.098 0.000 0.789 82 A CB 0.552 19.476 19.000 -0.127 0.000 1.035 82 A HN -0.129 nan 8.150 nan 0.000 0.491 83 D N 0.573 120.924 120.400 -0.082 0.000 2.224 83 D HA 0.065 4.699 4.640 -0.009 0.000 0.205 83 D C 0.314 176.545 176.300 -0.114 0.000 0.965 83 D CA 1.536 55.484 54.000 -0.087 0.000 0.852 83 D CB 0.191 40.942 40.800 -0.082 0.000 0.947 83 D HN 0.563 nan 8.370 nan 0.000 0.494 84 I N -0.297 120.195 120.570 -0.130 0.000 2.828 84 I HA 0.110 4.274 4.170 -0.009 0.000 0.295 84 I C -1.854 174.146 176.117 -0.195 0.000 1.459 84 I CA -0.658 60.541 61.300 -0.167 0.000 1.015 84 I CB 2.311 40.208 38.000 -0.173 0.000 1.345 84 I HN -0.434 nan 8.210 nan 0.000 0.449 85 V N 6.868 126.615 119.914 -0.278 0.000 2.384 85 V HA 0.378 4.493 4.120 -0.009 0.000 0.287 85 V C -0.243 175.655 176.094 -0.327 0.000 1.020 85 V CA -0.685 61.402 62.300 -0.354 0.000 0.850 85 V CB 1.493 32.917 31.823 -0.666 0.000 0.987 85 V HN 0.412 nan 8.190 nan 0.000 0.436 86 V N 4.536 124.319 119.914 -0.218 0.000 2.389 86 V HA 0.183 4.298 4.120 -0.009 0.000 0.264 86 V C 0.398 176.414 176.094 -0.130 0.000 1.049 86 V CA -0.212 61.989 62.300 -0.165 0.000 0.932 86 V CB 1.094 32.844 31.823 -0.121 0.000 1.011 86 V HN 0.896 nan 8.190 nan 0.000 0.475 87 D N 4.282 124.621 120.400 -0.103 0.000 2.312 87 D HA 0.272 4.907 4.640 -0.009 0.000 0.252 87 D C 0.640 176.947 176.300 0.012 0.000 1.150 87 D CA 0.018 54.028 54.000 0.017 0.000 0.870 87 D CB 1.996 42.882 40.800 0.143 0.000 1.153 87 D HN 0.665 nan 8.370 nan 0.000 0.457 88 G N 2.386 111.198 108.800 0.019 0.000 3.993 88 G HA2 0.447 4.402 3.960 -0.009 0.000 0.294 88 G HA3 0.447 4.402 3.960 -0.009 0.000 0.294 88 G C 0.277 175.184 174.900 0.012 0.000 1.043 88 G CA 0.005 45.105 45.100 0.000 0.000 0.839 88 G HN 0.616 nan 8.290 nan 0.000 0.516 89 A N 0.765 123.605 122.820 0.033 0.000 2.296 89 A HA 0.773 5.087 4.320 -0.009 0.000 0.264 89 A C -2.018 175.576 177.584 0.016 0.000 1.097 89 A CA -0.960 51.093 52.037 0.027 0.000 0.811 89 A CB 0.286 19.306 19.000 0.034 0.000 1.072 89 A HN 0.204 nan 8.150 nan 0.000 0.495 90 P HA 0.119 nan 4.420 nan 0.000 0.271 90 P C -0.378 176.926 177.300 0.006 0.000 1.233 90 P CA -0.369 62.736 63.100 0.008 0.000 0.789 90 P CB 0.324 32.028 31.700 0.007 0.000 0.951 91 K N 1.903 122.307 120.400 0.006 0.000 2.530 91 K HA -0.163 4.151 4.320 -0.009 0.000 0.280 91 K C 0.457 177.052 176.600 -0.008 0.000 1.004 91 K CA 0.968 57.255 56.287 -0.000 0.000 1.071 91 K CB -0.152 32.347 32.500 -0.001 0.000 0.876 91 K HN 0.394 nan 8.250 nan 0.000 0.487 92 K N 1.312 121.705 120.400 -0.013 0.000 3.263 92 K HA -0.216 4.098 4.320 -0.009 0.000 0.334 92 K C 1.133 177.719 176.600 -0.024 0.000 0.718 92 K CA 1.418 57.693 56.287 -0.021 0.000 1.468 92 K CB -1.147 31.340 32.500 -0.022 0.000 1.215 92 K HN 0.487 nan 8.250 nan 0.000 0.478 93 I N 0.857 121.417 120.570 -0.018 0.000 2.546 93 I HA -0.083 4.082 4.170 -0.009 0.000 0.255 93 I C 2.529 178.630 176.117 -0.027 0.000 1.163 93 I CA 2.056 63.341 61.300 -0.025 0.000 1.457 93 I CB -1.632 36.360 38.000 -0.013 0.000 1.092 93 I HN 0.446 nan 8.210 nan 0.000 0.434 94 G N 1.238 110.037 108.800 -0.001 0.000 2.421 94 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.216 94 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.216 94 G C 1.772 176.671 174.900 -0.001 0.000 1.171 94 G CA 0.961 46.081 45.100 0.032 0.000 0.775 94 G HN 0.254 nan 8.290 nan 0.000 0.543 95 K N 0.665 121.050 120.400 -0.024 0.000 2.026 95 K HA -0.053 4.261 4.320 -0.009 0.000 0.208 95 K C 2.595 179.137 176.600 -0.096 0.000 1.048 95 K CA 1.591 57.847 56.287 -0.053 0.000 0.929 95 K CB -0.510 31.963 32.500 -0.044 0.000 0.713 95 K HN 0.434 nan 8.250 nan 0.000 0.439 96 Q N 0.045 119.790 119.800 -0.092 0.000 2.077 96 Q HA -0.191 4.143 4.340 -0.009 0.000 0.206 96 Q C 1.847 177.731 176.000 -0.192 0.000 0.989 96 Q CA 1.810 57.544 55.803 -0.115 0.000 0.853 96 Q CB -0.329 28.356 28.738 -0.088 0.000 0.907 96 Q HN 0.365 nan 8.270 nan 0.000 0.418 97 N N 0.632 119.183 118.700 -0.249 0.000 2.166 97 N HA -0.147 4.587 4.740 -0.009 0.000 0.186 97 N C 1.699 176.730 175.510 -0.799 0.000 1.019 97 N CA 0.754 53.488 53.050 -0.526 0.000 0.856 97 N CB -0.346 37.819 38.487 -0.538 0.000 0.993 97 N HN 0.144 nan 8.380 nan 0.000 0.426 98 L N 1.722 122.677 121.223 -0.446 0.000 2.017 98 L HA -0.098 4.236 4.340 -0.009 0.000 0.208 98 L C 1.816 178.514 176.870 -0.288 0.000 1.073 98 L CA 1.864 56.541 54.840 -0.272 0.000 0.745 98 L CB -0.551 41.422 42.059 -0.144 0.000 0.894 98 L HN 0.004 nan 8.230 nan 0.000 0.432 99 E N -0.285 119.779 120.200 -0.227 0.000 2.152 99 E HA -0.083 4.261 4.350 -0.009 0.000 0.192 99 E C 1.819 178.331 176.600 -0.146 0.000 0.983 99 E CA 0.807 57.107 56.400 -0.167 0.000 0.818 99 E CB -0.281 29.344 29.700 -0.124 0.000 0.758 99 E HN 0.596 nan 8.360 nan 0.000 0.467 100 N N -0.392 118.202 118.700 -0.177 0.000 2.388 100 N HA 0.143 4.877 4.740 -0.009 0.000 0.176 100 N C 1.708 177.150 175.510 -0.113 0.000 1.062 100 N CA 0.414 53.384 53.050 -0.132 0.000 0.895 100 N CB 0.886 39.296 38.487 -0.127 0.000 1.018 100 N HN 0.207 nan 8.380 nan 0.000 0.456 101 I N -1.440 119.008 120.570 -0.203 0.000 3.746 101 I HA 0.033 4.197 4.170 -0.009 0.000 0.262 101 I C 1.177 177.323 176.117 0.048 0.000 1.153 101 I CA 0.034 61.269 61.300 -0.107 0.000 1.395 101 I CB -0.195 37.609 38.000 -0.327 0.000 1.589 101 I HN -0.186 nan 8.210 nan 0.000 0.441 102 Y N 2.181 122.492 120.300 0.019 0.000 2.163 102 Y HA -0.077 4.468 4.550 -0.008 0.000 0.288 102 Y C 2.516 178.472 175.900 0.094 0.000 1.136 102 Y CA 0.846 58.976 58.100 0.051 0.000 1.147 102 Y CB -0.997 37.481 38.460 0.031 0.000 0.987 102 Y HN 0.021 nan 8.280 nan 0.000 0.509 103 K N -0.361 120.091 120.400 0.087 0.000 2.001 103 K HA -0.113 4.202 4.320 -0.009 0.000 0.208 103 K C -0.382 176.262 176.600 0.074 0.000 1.048 103 K CA 1.652 57.980 56.287 0.069 0.000 0.932 103 K CB -1.369 31.088 32.500 -0.072 0.000 0.715 103 K HN 0.199 nan 8.250 nan 0.000 0.437 104 P HA -0.166 nan 4.420 nan 0.000 0.217 104 P C 0.536 177.768 177.300 -0.114 0.000 1.148 104 P CA 1.309 64.373 63.100 -0.059 0.000 0.828 104 P CB 0.032 31.675 31.700 -0.096 0.000 0.783 105 H N -1.165 117.927 119.070 0.038 0.000 2.526 105 H HA 0.197 4.749 4.556 -0.008 0.000 0.274 105 H C 0.262 175.625 175.328 0.058 0.000 0.999 105 H CA 0.201 56.274 56.048 0.042 0.000 1.157 105 H CB -0.114 29.675 29.762 0.046 0.000 1.407 105 H HN 0.118 nan 8.280 nan 0.000 0.568 106 K N 0.670 121.167 120.400 0.162 0.000 3.148 106 K HA -0.140 4.174 4.320 -0.009 0.000 0.267 106 K C -0.613 176.060 176.600 0.122 0.000 0.996 106 K CA 0.245 56.612 56.287 0.134 0.000 0.737 106 K CB -1.239 31.300 32.500 0.066 0.000 1.308 106 K HN 0.057 nan 8.250 nan 0.000 0.470 107 V N 0.631 120.656 119.914 0.185 0.000 2.604 107 V HA 0.281 4.396 4.120 -0.009 0.000 0.305 107 V C -0.112 176.037 176.094 0.091 0.000 1.043 107 V CA -0.922 61.434 62.300 0.093 0.000 0.888 107 V CB 1.613 33.478 31.823 0.071 0.000 0.995 107 V HN 0.244 nan 8.190 nan 0.000 0.429 108 K N 3.996 124.332 120.400 -0.107 0.000 2.414 108 K HA 0.613 4.927 4.320 -0.009 0.000 0.272 108 K C -0.237 176.283 176.600 -0.133 0.000 0.993 108 K CA 0.468 56.595 56.287 -0.267 0.000 0.964 108 K CB 1.127 33.455 32.500 -0.286 0.000 0.925 108 K HN 0.908 nan 8.250 nan 0.000 0.487 109 A N 3.014 125.814 122.820 -0.035 0.000 2.549 109 A HA 0.577 4.892 4.320 -0.009 0.000 0.297 109 A C -1.080 176.481 177.584 -0.039 0.000 1.061 109 A CA -0.798 51.163 52.037 -0.127 0.000 0.690 109 A CB 0.934 19.754 19.000 -0.301 0.000 1.287 109 A HN 0.640 nan 8.150 nan 0.000 0.402 110 I N 2.221 122.713 120.570 -0.131 0.000 2.354 110 I HA 0.363 4.528 4.170 -0.009 0.000 0.292 110 I C -0.561 175.533 176.117 -0.038 0.000 0.989 110 I CA -0.390 60.861 61.300 -0.082 0.000 1.188 110 I CB 1.417 39.333 38.000 -0.141 0.000 1.342 110 I HN 0.489 nan 8.210 nan 0.000 0.457 111 L N 5.496 126.729 121.223 0.017 0.000 2.344 111 L HA 0.447 4.781 4.340 -0.009 0.000 0.272 111 L C 0.056 176.940 176.870 0.024 0.000 1.035 111 L CA -0.989 53.873 54.840 0.038 0.000 0.807 111 L CB 1.254 43.349 42.059 0.060 0.000 1.237 111 L HN 0.512 nan 8.230 nan 0.000 0.442 112 Q N 0.750 120.565 119.800 0.024 0.000 2.222 112 Q HA 0.192 4.527 4.340 -0.009 0.000 0.211 112 Q C 1.132 177.154 176.000 0.037 0.000 1.013 112 Q CA -0.028 55.790 55.803 0.025 0.000 0.993 112 Q CB 0.611 29.359 28.738 0.016 0.000 1.151 112 Q HN 0.835 nan 8.270 nan 0.000 0.544 113 G N -0.240 108.588 108.800 0.047 0.000 2.509 113 G HA2 -0.130 3.824 3.960 -0.009 0.000 0.218 113 G HA3 -0.130 3.824 3.960 -0.009 0.000 0.218 113 G C 1.107 176.031 174.900 0.039 0.000 1.124 113 G CA 0.708 45.841 45.100 0.055 0.000 0.776 113 G HN 0.636 nan 8.290 nan 0.000 0.547 114 G N -0.027 108.791 108.800 0.030 0.000 2.534 114 G HA2 0.065 4.019 3.960 -0.009 0.000 0.217 114 G HA3 0.065 4.019 3.960 -0.009 0.000 0.217 114 G C 0.799 175.696 174.900 -0.006 0.000 1.128 114 G CA 0.036 45.143 45.100 0.012 0.000 0.784 114 G HN 0.339 nan 8.290 nan 0.000 0.542 115 E N 0.404 120.606 120.200 0.005 0.000 2.405 115 E HA 0.324 4.669 4.350 -0.009 0.000 0.253 115 E C -0.091 176.504 176.600 -0.008 0.000 1.257 115 E CA -0.047 56.352 56.400 -0.002 0.000 0.960 115 E CB 0.665 30.372 29.700 0.012 0.000 1.077 115 E HN 0.160 nan 8.360 nan 0.000 0.512 116 K N -0.094 120.299 120.400 -0.012 0.000 2.118 116 K HA 0.447 4.762 4.320 -0.009 0.000 0.254 116 K C 0.821 177.419 176.600 -0.002 0.000 0.961 116 K CA -0.337 55.939 56.287 -0.018 0.000 0.876 116 K CB 1.544 34.027 32.500 -0.029 0.000 1.077 116 K HN 0.460 nan 8.250 nan 0.000 0.440 117 A N 2.616 125.435 122.820 -0.002 0.000 1.940 117 A HA -0.216 4.098 4.320 -0.009 0.000 0.219 117 A C 1.791 179.381 177.584 0.010 0.000 1.176 117 A CA 1.758 53.800 52.037 0.010 0.000 0.631 117 A CB -0.523 18.481 19.000 0.006 0.000 0.814 117 A HN 0.849 nan 8.150 nan 0.000 0.446 118 K N -1.052 119.348 120.400 0.000 0.000 2.504 118 K HA -0.051 4.264 4.320 -0.009 0.000 0.195 118 K C 0.306 176.907 176.600 0.002 0.000 1.036 118 K CA 1.212 57.499 56.287 0.001 0.000 0.984 118 K CB -0.111 32.385 32.500 -0.007 0.000 0.788 118 K HN 0.196 nan 8.250 nan 0.000 0.488 119 D N 1.586 121.986 120.400 0.001 0.000 2.317 119 D HA -0.031 4.604 4.640 -0.009 0.000 0.211 119 D C 0.980 177.286 176.300 0.010 0.000 0.966 119 D CA 0.767 54.765 54.000 -0.004 0.000 0.876 119 D CB 0.348 41.144 40.800 -0.008 0.000 0.927 119 D HN 0.266 nan 8.370 nan 0.000 0.519 120 V N -2.863 117.072 119.914 0.035 0.000 3.156 120 V HA 0.396 4.511 4.120 -0.009 0.000 0.311 120 V C 0.946 177.087 176.094 0.078 0.000 1.208 120 V CA -0.840 61.505 62.300 0.075 0.000 1.063 120 V CB 1.861 33.736 31.823 0.086 0.000 1.098 120 V HN -0.283 nan 8.190 nan 0.000 0.452 121 E N 0.008 120.270 120.200 0.105 0.000 2.170 121 E HA 0.136 4.481 4.350 -0.009 0.000 0.191 121 E C -0.150 176.484 176.600 0.057 0.000 0.981 121 E CA 1.025 57.472 56.400 0.077 0.000 0.830 121 E CB 0.295 30.040 29.700 0.076 0.000 0.775 121 E HN 0.787 nan 8.360 nan 0.000 0.470 122 D N -1.120 119.319 120.400 0.065 0.000 2.692 122 D HA 0.238 4.873 4.640 -0.009 0.000 0.303 122 D C -1.600 174.749 176.300 0.082 0.000 1.278 122 D CA -0.591 53.446 54.000 0.062 0.000 0.852 122 D CB 1.367 42.204 40.800 0.062 0.000 1.375 122 D HN -0.184 nan 8.370 nan 0.000 0.453 123 N N 0.870 119.620 118.700 0.083 0.000 2.410 123 N HA 0.299 5.033 4.740 -0.009 0.000 0.287 123 N C -1.302 174.287 175.510 0.132 0.000 1.044 123 N CA -0.334 52.775 53.050 0.100 0.000 0.881 123 N CB 1.907 40.425 38.487 0.053 0.000 1.405 123 N HN 0.239 nan 8.380 nan 0.000 0.490 124 F N 2.602 122.568 119.950 0.026 0.000 2.420 124 F HA 0.409 4.930 4.527 -0.010 0.000 0.342 124 F C -0.114 175.726 175.800 0.067 0.000 1.113 124 F CA -0.537 57.485 58.000 0.036 0.000 1.059 124 F CB 0.870 39.875 39.000 0.008 0.000 1.128 124 F HN 0.335 nan 8.300 nan 0.000 0.475 125 N N 4.117 122.480 118.700 -0.562 0.000 2.287 125 N HA 0.356 5.090 4.740 -0.009 0.000 0.289 125 N C -0.208 174.808 175.510 -0.823 0.000 1.066 125 N CA -0.070 52.733 53.050 -0.412 0.000 0.841 125 N CB 2.232 40.723 38.487 0.007 0.000 1.599 125 N HN 0.749 nan 8.380 nan 0.000 0.476 126 A N 3.301 125.804 122.820 -0.528 0.000 2.067 126 A HA 0.025 4.339 4.320 -0.009 0.000 0.219 126 A C 1.887 179.197 177.584 -0.457 0.000 1.158 126 A CA 0.888 52.701 52.037 -0.374 0.000 0.661 126 A CB -0.277 18.736 19.000 0.022 0.000 0.801 126 A HN 0.689 nan 8.150 nan 0.000 0.452 127 L N -3.421 117.489 121.223 -0.522 0.000 2.179 127 L HA -0.077 4.257 4.340 -0.009 0.000 0.208 127 L C 2.299 178.776 176.870 -0.656 0.000 1.096 127 L CA 0.823 55.139 54.840 -0.875 0.000 0.779 127 L CB -0.233 41.069 42.059 -1.261 0.000 0.922 127 L HN 0.621 nan 8.230 nan 0.000 0.443 128 W N -1.406 119.714 121.300 -0.300 0.000 2.798 128 W HA 0.023 4.678 4.660 -0.009 0.000 0.260 128 W C 2.198 178.621 176.519 -0.160 0.000 1.165 128 W CA 0.518 57.772 57.345 -0.152 0.000 1.501 128 W CB 0.202 29.589 29.460 -0.121 0.000 1.023 128 W HN -0.010 nan 8.180 nan 0.000 0.615 129 S N -1.924 113.769 115.700 -0.012 0.000 2.730 129 S HA 0.070 4.535 4.470 -0.009 0.000 0.244 129 S C 0.941 175.499 174.600 -0.069 0.000 1.022 129 S CA -0.549 57.626 58.200 -0.042 0.000 1.014 129 S CB -0.958 62.209 63.200 -0.055 0.000 0.963 129 S HN 0.294 nan 8.310 nan 0.000 0.540 130 Y N 3.412 123.566 120.300 -0.244 0.000 2.081 130 Y HA -0.211 4.334 4.550 -0.008 0.000 0.280 130 Y C 1.938 177.908 175.900 0.118 0.000 1.163 130 Y CA 2.327 60.401 58.100 -0.044 0.000 1.135 130 Y CB -0.640 37.771 38.460 -0.081 0.000 0.970 130 Y HN 0.413 nan 8.280 nan 0.000 0.498 131 N N -0.413 118.457 118.700 0.283 0.000 2.120 131 N HA -0.219 4.516 4.740 -0.009 0.000 0.188 131 N C 1.986 177.582 175.510 0.143 0.000 1.024 131 N CA 0.960 54.120 53.050 0.183 0.000 0.852 131 N CB -0.259 38.283 38.487 0.091 0.000 1.003 131 N HN 0.301 nan 8.380 nan 0.000 0.424 132 R N 0.475 121.037 120.500 0.105 0.000 2.148 132 R HA 0.013 4.348 4.340 -0.009 0.000 0.227 132 R C 1.376 177.729 176.300 0.089 0.000 1.103 132 R CA 0.894 57.043 56.100 0.082 0.000 0.983 132 R CB -0.055 30.279 30.300 0.055 0.000 0.874 132 R HN 0.301 nan 8.270 nan 0.000 0.451 133 C N -0.335 119.027 119.300 0.103 0.000 2.626 133 C HA 0.134 4.589 4.460 -0.009 0.000 0.266 133 C C 0.383 175.392 174.990 0.032 0.000 1.317 133 C CA -0.880 58.190 59.018 0.087 0.000 1.716 133 C CB -1.255 26.601 27.740 0.194 0.000 1.819 133 C HN 0.332 nan 8.230 nan 0.000 0.578 134 Y N 1.385 121.645 120.300 -0.066 0.000 2.721 134 Y HA 0.351 4.895 4.550 -0.009 0.000 0.329 134 Y C 1.475 177.334 175.900 -0.069 0.000 1.211 134 Y CA 1.550 59.596 58.100 -0.090 0.000 1.512 134 Y CB 0.125 38.569 38.460 -0.026 0.000 1.249 134 Y HN 0.482 nan 8.280 nan 0.000 0.549 135 G N 3.815 112.362 108.800 -0.423 0.000 2.196 135 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.268 135 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.268 135 G C 0.499 175.289 174.900 -0.183 0.000 0.975 135 G CA 0.275 45.207 45.100 -0.280 0.000 0.648 135 G HN 0.488 nan 8.290 nan 0.000 0.538 136 K N 0.257 120.566 120.400 -0.152 0.000 2.230 136 K HA 0.258 4.572 4.320 -0.009 0.000 0.253 136 K C 0.692 177.153 176.600 -0.232 0.000 1.008 136 K CA 0.083 56.288 56.287 -0.137 0.000 0.910 136 K CB 0.504 32.961 32.500 -0.072 0.000 0.994 136 K HN 0.099 nan 8.250 nan 0.000 0.495 137 D N -0.180 120.034 120.400 -0.310 0.000 2.379 137 D HA 0.013 4.648 4.640 -0.009 0.000 0.218 137 D C -0.251 175.529 176.300 -0.867 0.000 1.006 137 D CA 1.035 54.656 54.000 -0.632 0.000 0.893 137 D CB 0.274 40.575 40.800 -0.831 0.000 1.019 137 D HN 0.331 nan 8.370 nan 0.000 0.503 138 Y N 0.493 120.771 120.300 -0.036 0.000 2.349 138 Y HA 0.462 5.007 4.550 -0.008 0.000 0.324 138 Y C -0.365 175.524 175.900 -0.017 0.000 1.005 138 Y CA -0.889 57.197 58.100 -0.024 0.000 1.240 138 Y CB 1.781 40.245 38.460 0.007 0.000 1.117 138 Y HN -0.398 nan 8.280 nan 0.000 0.463 139 V N 3.490 123.465 119.914 0.102 0.000 2.823 139 V HA 0.536 4.651 4.120 -0.009 0.000 0.312 139 V C -0.541 175.590 176.094 0.061 0.000 1.072 139 V CA -1.279 61.060 62.300 0.064 0.000 0.937 139 V CB 2.570 34.401 31.823 0.013 0.000 1.013 139 V HN 0.630 nan 8.190 nan 0.000 0.430 140 R N 2.418 122.965 120.500 0.079 0.000 2.229 140 R HA 0.600 4.935 4.340 -0.009 0.000 0.332 140 R C -1.207 175.158 176.300 0.107 0.000 0.989 140 R CA -0.391 55.752 56.100 0.073 0.000 0.842 140 R CB 1.440 31.779 30.300 0.066 0.000 1.119 140 R HN 0.568 nan 8.270 nan 0.000 0.456 141 V N 6.770 126.732 119.914 0.080 0.000 2.439 141 V HA 0.046 4.160 4.120 -0.009 0.000 0.271 141 V C 0.793 176.959 176.094 0.120 0.000 1.040 141 V CA -0.346 62.031 62.300 0.129 0.000 1.002 141 V CB 0.851 32.706 31.823 0.052 0.000 1.000 141 V HN 0.617 nan 8.190 nan 0.000 0.477 142 V N 3.562 123.565 119.914 0.148 0.000 3.319 142 V HA 0.467 4.581 4.120 -0.009 0.000 0.303 142 V C 0.851 177.014 176.094 0.116 0.000 1.094 142 V CA -0.227 62.142 62.300 0.116 0.000 1.106 142 V CB 0.968 32.857 31.823 0.110 0.000 1.099 142 V HN 0.955 nan 8.190 nan 0.000 0.476 143 S N 1.198 116.966 115.700 0.114 0.000 2.587 143 S HA -0.002 4.463 4.470 -0.009 0.000 0.260 143 S C 1.504 176.194 174.600 0.150 0.000 1.353 143 S CA -0.061 58.215 58.200 0.127 0.000 0.995 143 S CB 0.170 63.457 63.200 0.145 0.000 0.912 143 S HN 1.719 nan 8.310 nan 0.000 0.568 144 C N 1.467 120.864 119.300 0.162 0.000 2.376 144 C HA -0.181 4.273 4.460 -0.009 0.000 0.275 144 C C 2.304 177.446 174.990 0.253 0.000 1.200 144 C CA 1.452 60.580 59.018 0.183 0.000 1.756 144 C CB -2.382 25.477 27.740 0.198 0.000 2.050 144 C HN 0.970 nan 8.230 nan 0.000 0.460 145 N N 1.087 119.968 118.700 0.302 0.000 2.084 145 N HA -0.100 4.634 4.740 -0.009 0.000 0.190 145 N C 1.851 177.512 175.510 0.252 0.000 1.030 145 N CA 2.143 55.398 53.050 0.342 0.000 0.849 145 N CB -0.419 38.211 38.487 0.239 0.000 1.012 145 N HN 0.612 nan 8.380 nan 0.000 0.423 146 T N -0.197 114.472 114.554 0.191 0.000 2.746 146 T HA -0.112 4.233 4.350 -0.009 0.000 0.267 146 T C 1.931 176.731 174.700 0.167 0.000 1.039 146 T CA 1.420 63.610 62.100 0.150 0.000 1.142 146 T CB -0.539 68.403 68.868 0.124 0.000 0.866 146 T HN 0.284 nan 8.240 nan 0.000 0.444 147 T N 1.242 115.902 114.554 0.177 0.000 2.684 147 T HA -0.064 4.280 4.350 -0.009 0.000 0.267 147 T C 2.276 177.095 174.700 0.197 0.000 1.036 147 T CA 1.398 63.604 62.100 0.176 0.000 1.148 147 T CB -0.934 68.028 68.868 0.157 0.000 0.863 147 T HN 0.524 nan 8.240 nan 0.000 0.436 148 G N 1.425 110.359 108.800 0.223 0.000 2.446 148 G HA2 -0.165 3.790 3.960 -0.009 0.000 0.217 148 G HA3 -0.165 3.790 3.960 -0.009 0.000 0.217 148 G C 1.504 176.565 174.900 0.267 0.000 1.168 148 G CA 0.626 45.872 45.100 0.244 0.000 0.771 148 G HN 0.452 nan 8.290 nan 0.000 0.551 149 L N -0.065 121.314 121.223 0.259 0.000 2.083 149 L HA -0.119 4.215 4.340 -0.009 0.000 0.209 149 L C 3.066 180.086 176.870 0.250 0.000 1.083 149 L CA 0.664 55.620 54.840 0.193 0.000 0.752 149 L CB -0.561 41.545 42.059 0.079 0.000 0.899 149 L HN 0.265 nan 8.230 nan 0.000 0.433 150 C N -0.176 119.288 119.300 0.273 0.000 2.413 150 C HA -0.153 4.301 4.460 -0.009 0.000 0.276 150 C C 2.985 178.313 174.990 0.564 0.000 1.248 150 C CA 0.792 60.066 59.018 0.427 0.000 1.742 150 C CB -0.920 27.034 27.740 0.357 0.000 2.017 150 C HN 0.440 nan 8.230 nan 0.000 0.481 151 R N -0.013 120.691 120.500 0.340 0.000 2.066 151 R HA -0.074 4.260 4.340 -0.009 0.000 0.232 151 R C 2.045 178.522 176.300 0.295 0.000 1.131 151 R CA 1.354 57.609 56.100 0.259 0.000 0.955 151 R CB -0.503 29.892 30.300 0.159 0.000 0.851 151 R HN 0.433 nan 8.270 nan 0.000 0.432 152 I N 1.074 121.800 120.570 0.260 0.000 2.315 152 I HA -0.186 3.979 4.170 -0.009 0.000 0.248 152 I C 1.854 178.121 176.117 0.250 0.000 1.117 152 I CA 1.311 62.741 61.300 0.216 0.000 1.404 152 I CB 0.027 38.130 38.000 0.172 0.000 1.071 152 I HN 0.101 nan 8.210 nan 0.000 0.419 153 L N -1.243 120.183 121.223 0.337 0.000 2.156 153 L HA -0.208 4.126 4.340 -0.009 0.000 0.208 153 L C 2.397 179.634 176.870 0.612 0.000 1.095 153 L CA 1.171 56.250 54.840 0.398 0.000 0.770 153 L CB -0.807 41.492 42.059 0.401 0.000 0.914 153 L HN 0.305 nan 8.230 nan 0.000 0.439 154 Y N 0.764 121.374 120.300 0.517 0.000 2.200 154 Y HA -0.262 4.282 4.550 -0.009 0.000 0.290 154 Y C 2.520 178.453 175.900 0.055 0.000 1.137 154 Y CA 1.367 59.542 58.100 0.126 0.000 1.163 154 Y CB -0.145 38.151 38.460 -0.273 0.000 0.988 154 Y HN 0.101 nan 8.280 nan 0.000 0.518 155 A N 0.451 123.405 122.820 0.224 0.000 1.877 155 A HA -0.192 4.123 4.320 -0.009 0.000 0.216 155 A C 2.266 179.864 177.584 0.023 0.000 1.186 155 A CA 2.112 54.214 52.037 0.108 0.000 0.620 155 A CB -1.153 17.928 19.000 0.135 0.000 0.822 155 A HN 0.561 nan 8.150 nan 0.000 0.443 156 I N 0.017 120.630 120.570 0.070 0.000 2.179 156 I HA -0.278 3.886 4.170 -0.009 0.000 0.242 156 I C 2.512 178.645 176.117 0.026 0.000 1.088 156 I CA 1.558 62.884 61.300 0.042 0.000 1.357 156 I CB -0.511 37.517 38.000 0.045 0.000 1.051 156 I HN 0.517 nan 8.210 nan 0.000 0.409 157 N N 1.022 119.770 118.700 0.080 0.000 2.192 157 N HA -0.227 4.508 4.740 -0.009 0.000 0.188 157 N C 1.954 177.416 175.510 -0.079 0.000 1.013 157 N CA 1.836 54.940 53.050 0.089 0.000 0.863 157 N CB 0.042 38.722 38.487 0.323 0.000 0.990 157 N HN 0.430 nan 8.380 nan 0.000 0.430 158 S N 0.743 116.312 115.700 -0.218 0.000 2.419 158 S HA -0.132 4.332 4.470 -0.009 0.000 0.235 158 S C 1.966 176.498 174.600 -0.112 0.000 1.019 158 S CA 1.241 59.296 58.200 -0.242 0.000 0.982 158 S CB -0.541 62.491 63.200 -0.279 0.000 0.789 158 S HN 0.607 nan 8.310 nan 0.000 0.490 159 I N -3.070 117.461 120.570 -0.065 0.000 4.403 159 I HA 0.727 4.892 4.170 -0.009 0.000 0.331 159 I C 0.355 176.461 176.117 -0.018 0.000 1.327 159 I CA -0.464 60.815 61.300 -0.035 0.000 1.175 159 I CB 0.606 38.591 38.000 -0.025 0.000 1.165 159 I HN 0.364 nan 8.210 nan 0.000 0.413 160 A N 0.525 123.340 122.820 -0.008 0.000 2.608 160 A HA 0.590 4.904 4.320 -0.009 0.000 0.292 160 A C -1.912 175.686 177.584 0.023 0.000 1.066 160 A CA -0.551 51.487 52.037 0.003 0.000 0.676 160 A CB 1.093 20.091 19.000 -0.003 0.000 1.277 160 A HN 0.080 nan 8.150 nan 0.000 0.413 161 D N 0.990 121.406 120.400 0.027 0.000 2.277 161 D HA 0.487 5.121 4.640 -0.009 0.000 0.249 161 D C -0.242 176.074 176.300 0.027 0.000 1.134 161 D CA 0.408 54.439 54.000 0.051 0.000 0.863 161 D CB 0.934 41.760 40.800 0.044 0.000 1.143 161 D HN 0.410 nan 8.370 nan 0.000 0.458 162 I N 3.116 123.707 120.570 0.035 0.000 2.416 162 I HA 0.033 4.197 4.170 -0.009 0.000 0.288 162 I C 1.779 177.860 176.117 -0.060 0.000 1.051 162 I CA 0.012 61.275 61.300 -0.062 0.000 1.375 162 I CB 0.959 38.839 38.000 -0.200 0.000 1.407 162 I HN 0.184 nan 8.210 nan 0.000 0.516 163 K N 4.474 124.828 120.400 -0.075 0.000 2.172 163 K HA 0.167 4.481 4.320 -0.009 0.000 0.203 163 K C 0.393 176.940 176.600 -0.088 0.000 1.040 163 K CA 0.539 56.790 56.287 -0.060 0.000 0.974 163 K CB 0.303 32.774 32.500 -0.048 0.000 0.857 163 K HN 0.346 nan 8.250 nan 0.000 0.464 164 K N 0.236 120.566 120.400 -0.117 0.000 2.588 164 K HA 0.342 4.657 4.320 -0.009 0.000 0.250 164 K C -2.051 174.452 176.600 -0.161 0.000 0.972 164 K CA -0.211 55.998 56.287 -0.128 0.000 0.821 164 K CB 2.117 34.563 32.500 -0.090 0.000 1.249 164 K HN 0.099 nan 8.250 nan 0.000 0.442 165 A N 4.426 127.131 122.820 -0.192 0.000 2.258 165 A HA 0.588 4.903 4.320 -0.009 0.000 0.316 165 A C -0.799 176.699 177.584 -0.142 0.000 1.279 165 A CA -0.668 51.255 52.037 -0.189 0.000 0.876 165 A CB 0.523 19.377 19.000 -0.244 0.000 1.170 165 A HN 0.745 nan 8.150 nan 0.000 0.520 166 R N 2.051 122.478 120.500 -0.121 0.000 2.310 166 R HA 0.616 4.950 4.340 -0.009 0.000 0.324 166 R C -1.396 174.856 176.300 -0.079 0.000 0.955 166 R CA -0.192 55.854 56.100 -0.089 0.000 0.830 166 R CB 1.358 31.616 30.300 -0.070 0.000 1.154 166 R HN 0.691 nan 8.270 nan 0.000 0.458 167 I N 2.459 122.978 120.570 -0.085 0.000 2.545 167 I HA 0.340 4.505 4.170 -0.009 0.000 0.292 167 I C -0.696 175.361 176.117 -0.100 0.000 1.040 167 I CA -0.956 60.288 61.300 -0.094 0.000 1.068 167 I CB 2.406 40.317 38.000 -0.147 0.000 1.251 167 I HN 0.181 nan 8.210 nan 0.000 0.424 168 V N 6.663 126.535 119.914 -0.070 0.000 2.448 168 V HA 0.459 4.573 4.120 -0.009 0.000 0.295 168 V C -0.531 175.520 176.094 -0.071 0.000 1.025 168 V CA -0.582 61.674 62.300 -0.074 0.000 0.859 168 V CB 1.749 33.554 31.823 -0.030 0.000 0.988 168 V HN 0.371 nan 8.190 nan 0.000 0.431 169 L N 5.772 126.909 121.223 -0.144 0.000 2.287 169 L HA 0.542 4.877 4.340 -0.009 0.000 0.287 169 L C -0.165 176.671 176.870 -0.057 0.000 1.022 169 L CA -0.182 54.597 54.840 -0.102 0.000 0.814 169 L CB 1.747 43.595 42.059 -0.351 0.000 1.217 169 L HN 0.375 nan 8.230 nan 0.000 0.420 170 V N 4.277 124.216 119.914 0.043 0.000 2.277 170 V HA 0.429 4.544 4.120 -0.009 0.000 0.269 170 V C 0.298 176.439 176.094 0.078 0.000 1.036 170 V CA -0.664 61.662 62.300 0.043 0.000 0.821 170 V CB 0.469 32.329 31.823 0.062 0.000 1.052 170 V HN 0.642 nan 8.190 nan 0.000 0.462 171 R N 3.231 123.746 120.500 0.025 0.000 2.404 171 R HA 0.578 4.912 4.340 -0.009 0.000 0.291 171 R C 0.247 176.692 176.300 0.242 0.000 1.025 171 R CA -0.946 55.194 56.100 0.068 0.000 0.991 171 R CB 1.361 31.566 30.300 -0.158 0.000 1.053 171 R HN 0.770 nan 8.270 nan 0.000 0.479 172 R N 1.280 122.058 120.500 0.463 0.000 2.643 172 R HA 0.135 4.469 4.340 -0.009 0.000 0.270 172 R C 0.425 176.840 176.300 0.192 0.000 1.061 172 R CA 0.586 56.835 56.100 0.249 0.000 1.107 172 R CB 0.315 30.718 30.300 0.170 0.000 0.999 172 R HN 0.709 nan 8.270 nan 0.000 0.460 173 A N 1.965 124.863 122.820 0.130 0.000 1.930 173 A HA 0.351 4.665 4.320 -0.009 0.000 0.215 173 A C 0.742 178.386 177.584 0.100 0.000 1.176 173 A CA 1.049 53.148 52.037 0.105 0.000 0.632 173 A CB -0.274 18.774 19.000 0.080 0.000 0.819 173 A HN 0.980 nan 8.150 nan 0.000 0.445 174 A N -0.134 122.743 122.820 0.095 0.000 2.488 174 A HA 0.546 4.860 4.320 -0.009 0.000 0.298 174 A C -1.593 176.039 177.584 0.079 0.000 1.044 174 A CA -0.741 51.344 52.037 0.080 0.000 0.693 174 A CB 0.765 19.806 19.000 0.069 0.000 1.272 174 A HN 0.125 nan 8.150 nan 0.000 0.402 175 D N 2.658 123.098 120.400 0.067 0.000 2.400 175 D HA 0.178 4.813 4.640 -0.009 0.000 0.238 175 D C -1.376 174.970 176.300 0.077 0.000 1.157 175 D CA -0.954 53.084 54.000 0.064 0.000 0.889 175 D CB 0.711 41.533 40.800 0.036 0.000 1.199 175 D HN 0.183 nan 8.370 nan 0.000 0.436 176 P HA -0.188 nan 4.420 nan 0.000 0.217 176 P C 1.067 178.417 177.300 0.085 0.000 1.151 176 P CA 1.280 64.444 63.100 0.107 0.000 0.849 176 P CB 0.049 31.834 31.700 0.142 0.000 0.787 177 N N -1.246 117.498 118.700 0.074 0.000 2.457 177 N HA -0.105 4.630 4.740 -0.009 0.000 0.180 177 N C 0.193 175.750 175.510 0.078 0.000 1.050 177 N CA 0.590 53.690 53.050 0.083 0.000 0.906 177 N CB -0.486 38.051 38.487 0.084 0.000 0.968 177 N HN 0.072 nan 8.380 nan 0.000 0.445 178 D N 2.079 122.518 120.400 0.065 0.000 2.380 178 D HA 0.035 4.669 4.640 -0.009 0.000 0.230 178 D C -0.524 175.811 176.300 0.058 0.000 1.154 178 D CA -0.500 53.535 54.000 0.058 0.000 0.859 178 D CB 0.886 41.718 40.800 0.052 0.000 1.045 178 D HN 0.247 nan 8.370 nan 0.000 0.495 179 D N 2.183 122.616 120.400 0.055 0.000 2.424 179 D HA 0.075 4.709 4.640 -0.009 0.000 0.220 179 D C 0.635 176.960 176.300 0.042 0.000 1.150 179 D CA -0.056 53.973 54.000 0.049 0.000 0.831 179 D CB 0.333 41.162 40.800 0.048 0.000 0.981 179 D HN 0.309 nan 8.370 nan 0.000 0.500 180 K N -0.642 119.783 120.400 0.042 0.000 2.436 180 K HA 0.131 4.446 4.320 -0.009 0.000 0.198 180 K C 0.005 176.627 176.600 0.036 0.000 1.174 180 K CA 0.241 56.550 56.287 0.037 0.000 0.951 180 K CB 0.868 33.389 32.500 0.034 0.000 1.040 180 K HN -0.025 nan 8.250 nan 0.000 0.536 181 T N 1.268 115.846 114.554 0.041 0.000 2.806 181 T HA 0.354 4.699 4.350 -0.009 0.000 0.290 181 T C 0.364 175.091 174.700 0.045 0.000 0.966 181 T CA -0.592 61.533 62.100 0.043 0.000 1.060 181 T CB 1.686 70.583 68.868 0.048 0.000 0.927 181 T HN 0.225 nan 8.240 nan 0.000 0.485 182 G N 3.084 111.910 108.800 0.042 0.000 2.583 182 G HA2 0.670 4.624 3.960 -0.009 0.000 0.280 182 G HA3 0.670 4.624 3.960 -0.009 0.000 0.280 182 G C -2.511 172.418 174.900 0.047 0.000 1.376 182 G CA -1.304 43.821 45.100 0.042 0.000 1.043 182 G HN 0.519 nan 8.290 nan 0.000 0.538 183 P HA 0.234 nan 4.420 nan 0.000 0.279 183 P C 0.831 178.153 177.300 0.038 0.000 1.239 183 P CA -0.423 62.700 63.100 0.038 0.000 0.789 183 P CB 2.033 33.755 31.700 0.036 0.000 0.933 184 V N 1.557 121.491 119.914 0.033 0.000 2.379 184 V HA -0.118 3.997 4.120 -0.009 0.000 0.245 184 V C 1.120 177.232 176.094 0.029 0.000 1.044 184 V CA 1.995 64.314 62.300 0.031 0.000 1.036 184 V CB -1.020 30.819 31.823 0.027 0.000 0.664 184 V HN 0.697 nan 8.190 nan 0.000 0.453 185 N N -0.004 118.711 118.700 0.026 0.000 2.751 185 N HA 0.543 5.278 4.740 -0.009 0.000 0.234 185 N C -0.918 174.606 175.510 0.022 0.000 1.403 185 N CA 0.628 53.693 53.050 0.023 0.000 0.747 185 N CB 1.025 39.524 38.487 0.020 0.000 1.326 185 N HN 0.380 nan 8.380 nan 0.000 0.532 186 A N 1.234 124.069 122.820 0.025 0.000 2.601 186 A HA 0.670 4.985 4.320 -0.009 0.000 0.291 186 A C -1.567 176.032 177.584 0.026 0.000 1.075 186 A CA -0.592 51.459 52.037 0.023 0.000 0.671 186 A CB 0.851 19.865 19.000 0.024 0.000 1.277 186 A HN 0.257 nan 8.150 nan 0.000 0.417 187 I N 1.011 121.594 120.570 0.022 0.000 2.404 187 I HA 0.496 4.661 4.170 -0.009 0.000 0.293 187 I C -0.441 175.689 176.117 0.023 0.000 0.992 187 I CA -0.332 60.982 61.300 0.023 0.000 1.149 187 I CB 2.318 40.329 38.000 0.018 0.000 1.315 187 I HN 0.542 nan 8.210 nan 0.000 0.446 188 T N 6.807 121.376 114.554 0.026 0.000 2.833 188 T HA 0.342 4.687 4.350 -0.009 0.000 0.297 188 T C -2.548 172.168 174.700 0.027 0.000 1.015 188 T CA -1.385 60.732 62.100 0.028 0.000 0.963 188 T CB 1.448 70.337 68.868 0.035 0.000 0.955 188 T HN 0.218 nan 8.240 nan 0.000 0.449 189 P HA 0.116 nan 4.420 nan 0.000 0.264 189 P C -0.224 177.099 177.300 0.038 0.000 1.193 189 P CA -0.047 63.067 63.100 0.023 0.000 0.763 189 P CB 0.361 32.073 31.700 0.020 0.000 0.810 190 N N 3.513 122.239 118.700 0.045 0.000 2.732 190 N HA 0.183 4.918 4.740 -0.009 0.000 0.247 190 N C -2.985 172.604 175.510 0.131 0.000 1.305 190 N CA -1.372 51.728 53.050 0.084 0.000 0.762 190 N CB 1.722 40.260 38.487 0.086 0.000 1.361 190 N HN 0.170 nan 8.380 nan 0.000 0.545 191 P HA 0.114 nan 4.420 nan 0.000 0.284 191 P C 0.846 178.179 177.300 0.055 0.000 1.292 191 P CA -0.352 62.806 63.100 0.097 0.000 0.800 191 P CB 1.740 33.513 31.700 0.121 0.000 1.188 192 V N -0.481 119.460 119.914 0.044 0.000 2.809 192 V HA -0.036 4.079 4.120 -0.009 0.000 0.256 192 V C 0.913 177.021 176.094 0.023 0.000 1.080 192 V CA 1.889 64.206 62.300 0.028 0.000 1.102 192 V CB -1.118 30.719 31.823 0.024 0.000 0.705 192 V HN 0.771 nan 8.190 nan 0.000 0.475 193 T N -0.578 113.993 114.554 0.030 0.000 2.910 193 T HA 0.573 4.917 4.350 -0.009 0.000 0.293 193 T C -0.566 174.144 174.700 0.016 0.000 1.015 193 T CA -0.446 61.668 62.100 0.023 0.000 1.094 193 T CB 1.673 70.558 68.868 0.029 0.000 0.968 193 T HN 0.062 nan 8.240 nan 0.000 0.521 194 V N 3.135 123.054 119.914 0.008 0.000 2.668 194 V HA 0.438 4.552 4.120 -0.009 0.000 0.304 194 V C -2.258 173.835 176.094 -0.002 0.000 1.071 194 V CA -1.590 60.710 62.300 -0.001 0.000 0.894 194 V CB 1.356 33.176 31.823 -0.005 0.000 1.008 194 V HN 0.928 nan 8.190 nan 0.000 0.425 195 P HA 0.437 nan 4.420 nan 0.000 0.272 195 P C -0.130 177.168 177.300 -0.003 0.000 1.223 195 P CA -0.182 62.912 63.100 -0.010 0.000 0.784 195 P CB 0.632 32.325 31.700 -0.013 0.000 0.923 196 S N -0.203 115.492 115.700 -0.009 0.000 2.707 196 S HA 0.132 4.596 4.470 -0.009 0.000 0.276 196 S C 1.350 175.913 174.600 -0.061 0.000 1.179 196 S CA -0.393 57.791 58.200 -0.028 0.000 0.992 196 S CB 0.257 63.451 63.200 -0.010 0.000 1.030 196 S HN 0.689 nan 8.310 nan 0.000 0.554 197 H N -0.142 118.895 119.070 -0.056 0.000 2.521 197 H HA -0.099 4.452 4.556 -0.008 0.000 0.286 197 H C 1.263 176.493 175.328 -0.163 0.000 1.034 197 H CA 1.745 57.714 56.048 -0.132 0.000 1.278 197 H CB -0.758 28.890 29.762 -0.189 0.000 1.386 197 H HN 0.846 nan 8.280 nan 0.000 0.567 198 H N 1.050 119.938 119.070 -0.302 0.000 2.387 198 H HA -0.062 4.489 4.556 -0.008 0.000 0.299 198 H C 2.615 177.905 175.328 -0.064 0.000 1.099 198 H CA 1.549 57.508 56.048 -0.148 0.000 1.315 198 H CB -0.378 29.241 29.762 -0.239 0.000 1.380 198 H HN 0.554 nan 8.280 nan 0.000 0.513 199 G N 0.885 109.705 108.800 0.033 0.000 2.434 199 G HA2 -0.163 3.791 3.960 -0.009 0.000 0.214 199 G HA3 -0.163 3.791 3.960 -0.009 0.000 0.214 199 G C -0.599 174.312 174.900 0.018 0.000 1.202 199 G CA 0.561 45.666 45.100 0.009 0.000 0.788 199 G HN 0.339 nan 8.290 nan 0.000 0.539 200 P HA -0.058 nan 4.420 nan 0.000 0.218 200 P C 1.008 178.321 177.300 0.022 0.000 1.146 200 P CA 1.444 64.556 63.100 0.020 0.000 0.813 200 P CB 0.035 31.748 31.700 0.022 0.000 0.778 201 D N -1.028 119.394 120.400 0.037 0.000 2.117 201 D HA -0.130 4.504 4.640 -0.009 0.000 0.197 201 D C 1.775 178.092 176.300 0.029 0.000 0.987 201 D CA 0.855 54.879 54.000 0.040 0.000 0.829 201 D CB -0.498 40.343 40.800 0.068 0.000 0.961 201 D HN -0.128 nan 8.370 nan 0.000 0.460 202 V N -0.197 119.737 119.914 0.032 0.000 2.343 202 V HA -0.215 3.899 4.120 -0.009 0.000 0.247 202 V C 2.545 178.623 176.094 -0.027 0.000 1.051 202 V CA 1.213 63.523 62.300 0.018 0.000 1.036 202 V CB -0.436 31.418 31.823 0.051 0.000 0.654 202 V HN 0.148 nan 8.190 nan 0.000 0.451 203 V N 1.083 120.995 119.914 -0.002 0.000 2.490 203 V HA -0.233 3.881 4.120 -0.009 0.000 0.250 203 V C 2.719 178.775 176.094 -0.064 0.000 1.061 203 V CA 2.106 64.389 62.300 -0.029 0.000 1.064 203 V CB -0.891 30.936 31.823 0.006 0.000 0.670 203 V HN 0.787 nan 8.190 nan 0.000 0.461 204 S N -0.275 115.403 115.700 -0.037 0.000 2.419 204 S HA -0.145 4.320 4.470 -0.009 0.000 0.235 204 S C 1.790 176.359 174.600 -0.052 0.000 1.019 204 S CA 1.772 59.953 58.200 -0.030 0.000 0.982 204 S CB -0.293 62.904 63.200 -0.004 0.000 0.789 204 S HN 0.365 nan 8.310 nan 0.000 0.490 205 V N 0.641 120.500 119.914 -0.092 0.000 2.492 205 V HA 0.206 4.321 4.120 -0.009 0.000 0.241 205 V C 0.803 176.742 176.094 -0.259 0.000 1.041 205 V CA 0.732 62.951 62.300 -0.134 0.000 1.057 205 V CB 0.114 31.859 31.823 -0.131 0.000 0.711 205 V HN 0.466 nan 8.190 nan 0.000 0.468 206 V N 2.433 122.103 119.914 -0.406 0.000 2.266 206 V HA 0.272 4.387 4.120 -0.009 0.000 0.266 206 V C -1.545 174.286 176.094 -0.438 0.000 1.036 206 V CA -1.078 60.813 62.300 -0.682 0.000 0.828 206 V CB 0.878 31.774 31.823 -1.544 0.000 1.081 206 V HN 0.317 nan 8.190 nan 0.000 0.449 207 P HA -0.145 nan 4.420 nan 0.000 0.219 207 P C 1.069 178.295 177.300 -0.123 0.000 1.146 207 P CA 1.153 64.169 63.100 -0.140 0.000 0.808 207 P CB 0.536 32.182 31.700 -0.089 0.000 0.779 208 E N -1.411 118.667 120.200 -0.204 0.000 2.409 208 E HA -0.078 4.267 4.350 -0.009 0.000 0.198 208 E C 1.114 177.747 176.600 0.056 0.000 1.024 208 E CA 0.645 56.980 56.400 -0.108 0.000 0.861 208 E CB -0.735 28.882 29.700 -0.139 0.000 0.788 208 E HN 0.255 nan 8.360 nan 0.000 0.521 209 F N 1.194 121.064 119.950 -0.133 0.000 2.797 209 F HA 0.148 4.670 4.527 -0.009 0.000 0.302 209 F C 0.838 176.587 175.800 -0.085 0.000 1.130 209 F CA -0.609 57.319 58.000 -0.121 0.000 1.387 209 F CB -0.709 38.183 39.000 -0.180 0.000 1.107 209 F HN -0.018 nan 8.300 nan 0.000 0.577 210 E N 0.386 120.645 120.200 0.099 0.000 2.608 210 E HA 0.175 4.520 4.350 -0.009 0.000 0.259 210 E C 1.355 177.976 176.600 0.036 0.000 0.951 210 E CA 0.823 57.250 56.400 0.046 0.000 0.945 210 E CB 0.139 29.850 29.700 0.019 0.000 0.916 210 E HN 0.515 nan 8.360 nan 0.000 0.477 211 G N 4.259 113.070 108.800 0.017 0.000 2.203 211 G HA2 -0.325 3.629 3.960 -0.009 0.000 0.263 211 G HA3 -0.325 3.629 3.960 -0.009 0.000 0.263 211 G C 0.514 175.407 174.900 -0.012 0.000 1.012 211 G CA 0.816 45.917 45.100 0.002 0.000 0.749 211 G HN 0.645 nan 8.290 nan 0.000 0.512 212 K N -0.909 119.478 120.400 -0.022 0.000 2.477 212 K HA 0.328 4.642 4.320 -0.009 0.000 0.208 212 K C 0.288 176.811 176.600 -0.128 0.000 1.117 212 K CA -0.177 56.066 56.287 -0.072 0.000 1.039 212 K CB 0.974 33.425 32.500 -0.081 0.000 0.937 212 K HN 0.338 nan 8.250 nan 0.000 0.570 213 I N 2.239 122.754 120.570 -0.093 0.000 2.418 213 I HA 0.371 4.536 4.170 -0.009 0.000 0.287 213 I C -0.714 175.362 176.117 -0.069 0.000 1.008 213 I CA -0.695 60.539 61.300 -0.109 0.000 1.104 213 I CB 1.469 39.414 38.000 -0.092 0.000 1.264 213 I HN -0.051 nan 8.210 nan 0.000 0.438 214 L N 6.074 127.252 121.223 -0.076 0.000 2.376 214 L HA 0.585 4.919 4.340 -0.009 0.000 0.275 214 L C 0.099 176.931 176.870 -0.064 0.000 0.987 214 L CA -0.331 54.475 54.840 -0.056 0.000 0.828 214 L CB 2.241 44.269 42.059 -0.052 0.000 1.249 214 L HN 0.697 nan 8.230 nan 0.000 0.409 215 T N -1.033 113.488 114.554 -0.054 0.000 2.907 215 T HA 0.726 5.070 4.350 -0.009 0.000 0.292 215 T C -0.568 174.091 174.700 -0.067 0.000 1.043 215 T CA -0.833 61.222 62.100 -0.076 0.000 1.003 215 T CB 2.207 71.031 68.868 -0.073 0.000 1.084 215 T HN 0.396 nan 8.240 nan 0.000 0.483 216 S N -0.171 115.468 115.700 -0.103 0.000 2.546 216 S HA 0.812 5.276 4.470 -0.009 0.000 0.274 216 S C -1.364 173.140 174.600 -0.159 0.000 1.121 216 S CA -0.416 57.731 58.200 -0.088 0.000 0.887 216 S CB 1.150 64.316 63.200 -0.056 0.000 1.094 216 S HN 1.431 nan 8.310 nan 0.000 0.474 217 A N 2.146 124.881 122.820 -0.142 0.000 2.515 217 A HA 0.885 5.199 4.320 -0.009 0.000 0.298 217 A C -0.661 176.877 177.584 -0.078 0.000 1.059 217 A CA -0.518 51.402 52.037 -0.195 0.000 0.698 217 A CB 1.449 20.201 19.000 -0.414 0.000 1.289 217 A HN 1.691 nan 8.150 nan 0.000 0.404 218 V N -0.873 119.003 119.914 -0.063 0.000 3.102 218 V HA 0.853 4.967 4.120 -0.009 0.000 0.312 218 V C -0.728 175.366 176.094 -0.001 0.000 1.135 218 V CA -0.894 61.397 62.300 -0.015 0.000 1.022 218 V CB 1.668 33.489 31.823 -0.004 0.000 1.056 218 V HN 0.780 nan 8.190 nan 0.000 0.436 219 I N 2.256 122.841 120.570 0.025 0.000 2.530 219 I HA 0.768 4.932 4.170 -0.009 0.000 0.297 219 I C -0.324 175.823 176.117 0.050 0.000 1.011 219 I CA -0.953 60.375 61.300 0.047 0.000 1.107 219 I CB 2.046 40.081 38.000 0.059 0.000 1.285 219 I HN 0.829 nan 8.210 nan 0.000 0.436 220 V N 2.992 122.944 119.914 0.064 0.000 3.102 220 V HA 0.624 4.738 4.120 -0.009 0.000 0.312 220 V C -2.766 173.367 176.094 0.065 0.000 1.135 220 V CA -2.475 59.859 62.300 0.057 0.000 1.022 220 V CB 1.711 33.566 31.823 0.053 0.000 1.056 220 V HN 0.492 nan 8.190 nan 0.000 0.436 221 P HA 0.303 nan 4.420 nan 0.000 0.235 221 P C -0.384 176.952 177.300 0.060 0.000 1.765 221 P CA 0.604 63.737 63.100 0.054 0.000 1.034 221 P CB -0.328 31.398 31.700 0.043 0.000 1.984 222 T N -0.595 114.003 114.554 0.074 0.000 2.883 222 T HA 0.467 4.811 4.350 -0.009 0.000 0.296 222 T C 0.997 175.751 174.700 0.090 0.000 1.117 222 T CA -0.267 61.880 62.100 0.079 0.000 1.006 222 T CB 1.283 70.201 68.868 0.084 0.000 1.191 222 T HN 0.124 nan 8.240 nan 0.000 0.508 223 T N 0.689 115.297 114.554 0.090 0.000 2.959 223 T HA 0.305 4.649 4.350 -0.009 0.000 0.254 223 T C 1.844 176.613 174.700 0.115 0.000 1.003 223 T CA -0.131 62.029 62.100 0.100 0.000 0.950 223 T CB -0.127 68.803 68.868 0.104 0.000 1.090 223 T HN 0.425 nan 8.240 nan 0.000 0.503 224 L N -0.105 121.184 121.223 0.110 0.000 2.034 224 L HA 0.430 4.765 4.340 -0.009 0.000 0.203 224 L C 1.025 177.984 176.870 0.150 0.000 1.074 224 L CA 0.900 55.817 54.840 0.129 0.000 0.748 224 L CB -0.192 41.903 42.059 0.061 0.000 0.905 224 L HN 0.284 nan 8.230 nan 0.000 0.439 225 M N -2.488 117.165 119.600 0.089 0.000 2.520 225 M HA 0.304 4.779 4.480 -0.009 0.000 0.280 225 M C -1.221 175.109 176.300 0.049 0.000 1.232 225 M CA -0.562 54.767 55.300 0.048 0.000 0.892 225 M CB 2.729 35.381 32.600 0.087 0.000 1.728 225 M HN -0.021 nan 8.290 nan 0.000 0.475 226 H N 0.734 119.848 119.070 0.074 0.000 2.505 226 H HA 0.616 5.166 4.556 -0.009 0.000 0.355 226 H C -0.871 174.459 175.328 0.003 0.000 1.179 226 H CA -0.670 55.405 56.048 0.046 0.000 1.343 226 H CB 1.431 31.215 29.762 0.037 0.000 1.501 226 H HN 0.504 nan 8.280 nan 0.000 0.569 227 M N 1.219 120.928 119.600 0.182 0.000 2.535 227 M HA 0.315 4.790 4.480 -0.009 0.000 0.314 227 M C -1.590 174.817 176.300 0.179 0.000 1.153 227 M CA -0.164 55.211 55.300 0.126 0.000 0.924 227 M CB 1.436 34.125 32.600 0.148 0.000 1.710 227 M HN 0.654 nan 8.290 nan 0.000 0.451 228 H N 1.104 120.246 119.070 0.120 0.000 2.538 228 H HA 0.541 5.092 4.556 -0.009 0.000 0.353 228 H C -1.032 174.338 175.328 0.070 0.000 1.109 228 H CA -1.222 54.866 56.048 0.066 0.000 1.192 228 H CB 1.949 31.751 29.762 0.066 0.000 1.555 228 H HN 0.573 nan 8.280 nan 0.000 0.518 229 T N 3.817 118.469 114.554 0.163 0.000 2.794 229 T HA 0.381 4.726 4.350 -0.009 0.000 0.280 229 T C -0.516 174.233 174.700 0.080 0.000 0.987 229 T CA -0.662 61.506 62.100 0.114 0.000 0.993 229 T CB 0.762 69.676 68.868 0.076 0.000 0.939 229 T HN 0.160 nan 8.240 nan 0.000 0.449 230 L N 3.495 124.768 121.223 0.083 0.000 2.365 230 L HA 0.648 4.983 4.340 -0.009 0.000 0.273 230 L C -0.352 176.505 176.870 -0.022 0.000 1.000 230 L CA -0.393 54.459 54.840 0.019 0.000 0.819 230 L CB 1.740 43.812 42.059 0.023 0.000 1.284 230 L HN 0.541 nan 8.230 nan 0.000 0.418 231 M N 3.995 123.527 119.600 -0.114 0.000 2.106 231 M HA 0.528 5.003 4.480 -0.009 0.000 0.288 231 M C -1.447 174.665 176.300 -0.313 0.000 0.941 231 M CA -0.521 54.584 55.300 -0.324 0.000 0.934 231 M CB 2.127 34.630 32.600 -0.162 0.000 1.551 231 M HN 0.141 nan 8.290 nan 0.000 0.437 232 V N 2.761 122.442 119.914 -0.389 0.000 2.409 232 V HA 0.298 4.412 4.120 -0.009 0.000 0.290 232 V C -0.227 175.723 176.094 -0.241 0.000 1.017 232 V CA -0.742 61.406 62.300 -0.254 0.000 0.841 232 V CB 1.757 33.467 31.823 -0.188 0.000 1.003 232 V HN 0.770 nan 8.190 nan 0.000 0.426 233 E N 3.244 123.332 120.200 -0.186 0.000 2.316 233 E HA 0.481 4.825 4.350 -0.009 0.000 0.275 233 E C -0.351 176.187 176.600 -0.102 0.000 1.029 233 E CA -0.170 56.150 56.400 -0.134 0.000 0.871 233 E CB 1.972 31.613 29.700 -0.098 0.000 1.022 233 E HN 0.632 nan 8.360 nan 0.000 0.418 234 V N -0.253 119.615 119.914 -0.075 0.000 3.074 234 V HA 0.466 4.581 4.120 -0.009 0.000 0.314 234 V C -0.744 175.333 176.094 -0.028 0.000 1.117 234 V CA -1.126 61.144 62.300 -0.050 0.000 1.014 234 V CB 2.352 34.150 31.823 -0.043 0.000 1.057 234 V HN 0.434 nan 8.190 nan 0.000 0.438 235 D N 1.761 122.153 120.400 -0.014 0.000 2.329 235 D HA 0.672 5.306 4.640 -0.009 0.000 0.232 235 D C 0.307 176.606 176.300 -0.002 0.000 1.088 235 D CA 1.105 55.102 54.000 -0.005 0.000 0.835 235 D CB 1.195 41.997 40.800 0.003 0.000 1.078 235 D HN 1.469 nan 8.370 nan 0.000 0.495 236 G N 2.169 110.968 108.800 -0.002 0.000 2.402 236 G HA2 -0.089 3.866 3.960 -0.009 0.000 0.666 236 G HA3 -0.089 3.866 3.960 -0.009 0.000 0.666 236 G C -1.475 173.425 174.900 0.000 0.000 1.402 236 G CA -0.990 44.109 45.100 -0.000 0.000 0.920 236 G HN 0.288 nan 8.290 nan 0.000 0.651 237 D N 0.317 120.718 120.400 0.002 0.000 2.396 237 D HA 0.468 5.102 4.640 -0.009 0.000 0.225 237 D C -0.036 176.266 176.300 0.005 0.000 1.121 237 D CA 0.056 54.059 54.000 0.005 0.000 0.853 237 D CB 1.828 42.631 40.800 0.006 0.000 1.043 237 D HN 0.544 nan 8.370 nan 0.000 0.500 238 V N 2.144 122.063 119.914 0.007 0.000 2.715 238 V HA 0.617 4.731 4.120 -0.009 0.000 0.310 238 V C -0.152 175.952 176.094 0.016 0.000 1.054 238 V CA -0.485 61.820 62.300 0.008 0.000 0.928 238 V CB 2.022 33.848 31.823 0.005 0.000 1.007 238 V HN 0.559 nan 8.190 nan 0.000 0.437 239 S N 5.416 121.126 115.700 0.017 0.000 2.690 239 S HA 0.475 4.940 4.470 -0.009 0.000 0.291 239 S C 1.002 175.619 174.600 0.029 0.000 1.138 239 S CA -0.304 57.910 58.200 0.023 0.000 1.013 239 S CB 1.506 64.716 63.200 0.018 0.000 1.053 239 S HN 0.872 nan 8.310 nan 0.000 0.539 240 R N 0.404 120.926 120.500 0.037 0.000 2.134 240 R HA -0.187 4.148 4.340 -0.009 0.000 0.248 240 R C 0.999 177.319 176.300 0.033 0.000 1.143 240 R CA 2.461 58.587 56.100 0.042 0.000 0.957 240 R CB -0.592 29.734 30.300 0.043 0.000 0.867 240 R HN 0.756 nan 8.270 nan 0.000 0.441 241 D N 0.071 120.486 120.400 0.025 0.000 2.144 241 D HA -0.125 4.510 4.640 -0.009 0.000 0.200 241 D C 1.451 177.760 176.300 0.015 0.000 0.978 241 D CA 1.033 55.044 54.000 0.019 0.000 0.833 241 D CB -0.351 40.458 40.800 0.014 0.000 0.961 241 D HN 0.261 nan 8.370 nan 0.000 0.470 242 D N 0.496 120.904 120.400 0.013 0.000 2.104 242 D HA -0.120 4.514 4.640 -0.009 0.000 0.194 242 D C 2.331 178.638 176.300 0.011 0.000 0.994 242 D CA 0.563 54.568 54.000 0.008 0.000 0.830 242 D CB -0.241 40.562 40.800 0.006 0.000 0.959 242 D HN 0.288 nan 8.370 nan 0.000 0.452 243 I N 0.472 121.053 120.570 0.019 0.000 2.142 243 I HA -0.250 3.915 4.170 -0.009 0.000 0.240 243 I C 2.416 178.550 176.117 0.029 0.000 1.078 243 I CA 0.484 61.799 61.300 0.026 0.000 1.343 243 I CB -0.245 37.777 38.000 0.036 0.000 1.046 243 I HN -0.003 nan 8.210 nan 0.000 0.405 244 L N 1.135 122.375 121.223 0.029 0.000 2.013 244 L HA -0.284 4.050 4.340 -0.009 0.000 0.212 244 L C 2.490 179.370 176.870 0.017 0.000 1.073 244 L CA 2.096 56.951 54.840 0.025 0.000 0.753 244 L CB -0.919 41.154 42.059 0.024 0.000 0.890 244 L HN 0.345 nan 8.230 nan 0.000 0.432 245 E N -1.032 119.176 120.200 0.013 0.000 2.077 245 E HA -0.217 4.127 4.350 -0.009 0.000 0.193 245 E C 2.089 178.694 176.600 0.009 0.000 0.989 245 E CA 1.215 57.619 56.400 0.007 0.000 0.800 245 E CB -0.176 29.525 29.700 0.002 0.000 0.746 245 E HN 0.560 nan 8.360 nan 0.000 0.452 246 A N 0.986 123.813 122.820 0.012 0.000 1.933 246 A HA -0.157 4.158 4.320 -0.009 0.000 0.218 246 A C 2.177 179.786 177.584 0.041 0.000 1.175 246 A CA 1.358 53.406 52.037 0.017 0.000 0.628 246 A CB -0.607 18.398 19.000 0.009 0.000 0.814 246 A HN 0.364 nan 8.150 nan 0.000 0.444 247 I N -0.379 120.216 120.570 0.041 0.000 2.179 247 I HA -0.278 3.887 4.170 -0.009 0.000 0.242 247 I C 2.427 178.566 176.117 0.036 0.000 1.088 247 I CA 1.563 62.892 61.300 0.049 0.000 1.357 247 I CB -0.318 37.706 38.000 0.040 0.000 1.051 247 I HN 0.306 nan 8.210 nan 0.000 0.409 248 K N 0.844 121.257 120.400 0.021 0.000 2.063 248 K HA -0.249 4.065 4.320 -0.009 0.000 0.208 248 K C 2.158 178.769 176.600 0.018 0.000 1.048 248 K CA 1.388 57.682 56.287 0.011 0.000 0.928 248 K CB -0.277 32.224 32.500 0.003 0.000 0.713 248 K HN 0.238 nan 8.250 nan 0.000 0.442 249 K N 1.088 121.500 120.400 0.020 0.000 2.147 249 K HA -0.054 4.261 4.320 -0.009 0.000 0.205 249 K C 0.100 176.728 176.600 0.047 0.000 1.049 249 K CA 0.892 57.190 56.287 0.017 0.000 0.936 249 K CB 0.062 32.564 32.500 0.003 0.000 0.722 249 K HN -0.002 nan 8.250 nan 0.000 0.446 250 T N 3.971 118.573 114.554 0.081 0.000 2.799 250 T HA 0.158 4.502 4.350 -0.009 0.000 0.296 250 T C -2.520 172.232 174.700 0.086 0.000 0.947 250 T CA -1.316 60.861 62.100 0.128 0.000 1.141 250 T CB 1.229 70.198 68.868 0.169 0.000 0.891 250 T HN 0.086 nan 8.240 nan 0.000 0.533 251 P HA 0.163 nan 4.420 nan 0.000 0.266 251 P C 0.284 177.607 177.300 0.038 0.000 1.195 251 P CA -0.153 62.984 63.100 0.062 0.000 0.768 251 P CB 0.326 32.073 31.700 0.078 0.000 0.838 252 R N -0.143 120.379 120.500 0.037 0.000 3.878 252 R HA -0.157 4.178 4.340 -0.009 0.000 0.330 252 R C -0.352 175.971 176.300 0.039 0.000 1.186 252 R CA 0.513 56.635 56.100 0.037 0.000 0.885 252 R CB -2.448 27.873 30.300 0.036 0.000 1.377 252 R HN 0.489 nan 8.270 nan 0.000 0.523 253 I N 1.645 122.237 120.570 0.036 0.000 2.436 253 I HA 0.520 4.685 4.170 -0.009 0.000 0.289 253 I C 0.641 176.757 176.117 -0.001 0.000 1.010 253 I CA -1.211 60.104 61.300 0.026 0.000 1.098 253 I CB 1.607 39.636 38.000 0.048 0.000 1.266 253 I HN 0.046 nan 8.210 nan 0.000 0.434 254 I N 1.904 122.451 120.570 -0.038 0.000 3.067 254 I HA 0.811 4.975 4.170 -0.009 0.000 0.312 254 I C -0.172 175.862 176.117 -0.139 0.000 1.073 254 I CA -0.566 60.688 61.300 -0.077 0.000 1.016 254 I CB 2.432 40.382 38.000 -0.084 0.000 1.227 254 I HN 0.571 nan 8.210 nan 0.000 0.456 255 T N 0.789 115.240 114.554 -0.171 0.000 2.912 255 T HA 0.770 5.114 4.350 -0.009 0.000 0.288 255 T C -0.358 174.115 174.700 -0.379 0.000 1.030 255 T CA -0.633 61.331 62.100 -0.227 0.000 1.020 255 T CB 1.771 70.565 68.868 -0.123 0.000 1.056 255 T HN 0.982 nan 8.240 nan 0.000 0.480 256 V N -0.267 119.336 119.914 -0.518 0.000 2.914 256 V HA 0.781 4.896 4.120 -0.009 0.000 0.314 256 V C -0.749 175.158 176.094 -0.310 0.000 1.084 256 V CA -1.451 60.424 62.300 -0.709 0.000 0.963 256 V CB 1.831 32.749 31.823 -1.508 0.000 1.025 256 V HN 1.019 nan 8.190 nan 0.000 0.432 257 R N 2.198 122.674 120.500 -0.041 0.000 2.387 257 R HA 0.693 5.028 4.340 -0.009 0.000 0.314 257 R C 1.059 177.561 176.300 0.337 0.000 0.958 257 R CA -0.121 56.074 56.100 0.158 0.000 0.846 257 R CB 1.993 32.365 30.300 0.120 0.000 1.147 257 R HN 1.021 nan 8.270 nan 0.000 0.447 258 A N 2.680 125.749 122.820 0.414 0.000 1.978 258 A HA -0.231 4.084 4.320 -0.009 0.000 0.220 258 A C 1.900 179.603 177.584 0.198 0.000 1.170 258 A CA 1.763 54.020 52.037 0.366 0.000 0.636 258 A CB -0.317 18.832 19.000 0.249 0.000 0.810 258 A HN 0.916 nan 8.150 nan 0.000 0.448 259 E N -0.235 120.056 120.200 0.151 0.000 2.265 259 E HA -0.216 4.128 4.350 -0.009 0.000 0.196 259 E C 0.372 177.015 176.600 0.072 0.000 0.996 259 E CA 1.294 57.747 56.400 0.088 0.000 0.832 259 E CB -0.112 29.630 29.700 0.070 0.000 0.756 259 E HN 0.483 nan 8.360 nan 0.000 0.491 260 D N -1.019 119.445 120.400 0.107 0.000 2.328 260 D HA 0.118 4.752 4.640 -0.009 0.000 0.221 260 D C 0.882 177.139 176.300 -0.070 0.000 1.072 260 D CA 0.841 54.874 54.000 0.056 0.000 0.850 260 D CB 0.763 41.648 40.800 0.142 0.000 0.922 260 D HN 0.390 nan 8.370 nan 0.000 0.516 261 G N 0.404 109.179 108.800 -0.041 0.000 2.179 261 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.220 261 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.220 261 G C 0.149 174.941 174.900 -0.180 0.000 0.990 261 G CA -0.644 44.372 45.100 -0.141 0.000 0.646 261 G HN 0.244 nan 8.290 nan 0.000 0.517 262 F N 3.130 123.134 119.950 0.089 0.000 2.652 262 F HA 0.387 4.908 4.527 -0.009 0.000 0.352 262 F C 1.881 177.898 175.800 0.362 0.000 1.259 262 F CA 0.407 58.504 58.000 0.161 0.000 1.249 262 F CB 0.637 39.658 39.000 0.036 0.000 1.628 262 F HN 0.179 nan 8.300 nan 0.000 0.654 263 S N -0.901 114.984 115.700 0.308 0.000 2.496 263 S HA 0.106 4.570 4.470 -0.009 0.000 0.224 263 S C 0.701 175.429 174.600 0.213 0.000 0.996 263 S CA 0.409 58.731 58.200 0.203 0.000 0.927 263 S CB -0.181 63.068 63.200 0.082 0.000 0.774 263 S HN 0.485 nan 8.310 nan 0.000 0.524 264 S N -0.105 115.828 115.700 0.387 0.000 2.655 264 S HA 0.355 4.820 4.470 -0.009 0.000 0.266 264 S C 0.691 175.568 174.600 0.463 0.000 1.149 264 S CA -0.107 58.304 58.200 0.352 0.000 0.818 264 S CB 0.457 63.748 63.200 0.153 0.000 1.130 264 S HN 0.289 nan 8.310 nan 0.000 0.476 265 T N -1.190 113.586 114.554 0.371 0.000 2.881 265 T HA -0.002 4.342 4.350 -0.009 0.000 0.270 265 T C 2.025 176.801 174.700 0.128 0.000 1.068 265 T CA 1.557 63.806 62.100 0.248 0.000 1.131 265 T CB -1.051 67.929 68.868 0.188 0.000 0.871 265 T HN 1.248 nan 8.240 nan 0.000 0.479 266 A N 2.084 124.968 122.820 0.107 0.000 1.940 266 A HA -0.081 4.234 4.320 -0.009 0.000 0.219 266 A C 2.448 180.056 177.584 0.040 0.000 1.176 266 A CA 1.266 53.327 52.037 0.039 0.000 0.631 266 A CB -0.365 18.654 19.000 0.032 0.000 0.814 266 A HN 0.376 nan 8.150 nan 0.000 0.446 267 K N -0.264 120.207 120.400 0.118 0.000 2.116 267 K HA 0.119 4.433 4.320 -0.009 0.000 0.203 267 K C 1.800 178.562 176.600 0.271 0.000 1.052 267 K CA 0.859 57.218 56.287 0.120 0.000 0.952 267 K CB -0.553 32.005 32.500 0.097 0.000 0.729 267 K HN 0.598 nan 8.250 nan 0.000 0.446 268 I N 1.284 122.032 120.570 0.297 0.000 2.163 268 I HA -0.278 3.886 4.170 -0.009 0.000 0.243 268 I C 2.043 178.227 176.117 0.112 0.000 1.085 268 I CA 0.982 62.399 61.300 0.195 0.000 1.347 268 I CB -0.290 37.677 38.000 -0.055 0.000 1.044 268 I HN 0.004 nan 8.210 nan 0.000 0.408 269 I N 0.576 121.114 120.570 -0.052 0.000 2.286 269 I HA -0.253 3.911 4.170 -0.009 0.000 0.248 269 I C 2.521 178.497 176.117 -0.235 0.000 1.115 269 I CA 1.472 62.598 61.300 -0.290 0.000 1.392 269 I CB -1.300 36.383 38.000 -0.527 0.000 1.065 269 I HN 0.284 nan 8.210 nan 0.000 0.418 270 E N 0.648 120.794 120.200 -0.090 0.000 2.110 270 E HA -0.284 4.060 4.350 -0.009 0.000 0.193 270 E C 2.266 178.884 176.600 0.031 0.000 0.988 270 E CA 1.320 57.690 56.400 -0.050 0.000 0.804 270 E CB -0.481 29.205 29.700 -0.023 0.000 0.745 270 E HN 0.489 nan 8.360 nan 0.000 0.458 271 Y N -0.103 120.206 120.300 0.015 0.000 2.181 271 Y HA -0.048 4.496 4.550 -0.009 0.000 0.288 271 Y C 2.110 178.028 175.900 0.029 0.000 1.146 271 Y CA 2.102 60.248 58.100 0.077 0.000 1.164 271 Y CB -0.787 37.838 38.460 0.275 0.000 0.982 271 Y HN 0.085 nan 8.280 nan 0.000 0.515 272 G N 0.184 108.922 108.800 -0.102 0.000 2.418 272 G HA2 -0.243 3.711 3.960 -0.009 0.000 0.217 272 G HA3 -0.243 3.711 3.960 -0.009 0.000 0.217 272 G C 1.763 176.602 174.900 -0.102 0.000 1.158 272 G CA 0.877 45.884 45.100 -0.155 0.000 0.771 272 G HN 0.374 nan 8.290 nan 0.000 0.545 273 R N 0.290 120.746 120.500 -0.072 0.000 2.080 273 R HA -0.055 4.279 4.340 -0.009 0.000 0.236 273 R C 2.213 178.485 176.300 -0.046 0.000 1.137 273 R CA 1.599 57.692 56.100 -0.011 0.000 0.943 273 R CB -0.315 29.968 30.300 -0.029 0.000 0.846 273 R HN 0.211 nan 8.270 nan 0.000 0.431 274 D N 0.510 120.863 120.400 -0.078 0.000 2.224 274 D HA -0.104 4.530 4.640 -0.009 0.000 0.205 274 D C 1.732 177.964 176.300 -0.112 0.000 0.965 274 D CA 0.601 54.560 54.000 -0.068 0.000 0.852 274 D CB -0.102 40.676 40.800 -0.035 0.000 0.947 274 D HN 0.019 nan 8.370 nan 0.000 0.494 275 L N 0.217 121.300 121.223 -0.232 0.000 2.191 275 L HA 0.028 4.362 4.340 -0.009 0.000 0.212 275 L C 1.506 178.299 176.870 -0.128 0.000 1.103 275 L CA 1.677 56.361 54.840 -0.260 0.000 0.769 275 L CB -0.504 41.261 42.059 -0.490 0.000 0.908 275 L HN 0.261 nan 8.230 nan 0.000 0.438 276 G N -1.176 107.572 108.800 -0.086 0.000 2.131 276 G HA2 -0.227 3.728 3.960 -0.009 0.000 0.223 276 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.223 276 G C 0.237 175.122 174.900 -0.025 0.000 0.990 276 G CA -0.130 44.947 45.100 -0.039 0.000 0.671 276 G HN 0.233 nan 8.290 nan 0.000 0.521 277 R N -0.228 120.253 120.500 -0.032 0.000 2.537 277 R HA 0.259 4.593 4.340 -0.009 0.000 0.280 277 R C 0.737 177.050 176.300 0.022 0.000 1.058 277 R CA -0.731 55.367 56.100 -0.003 0.000 1.057 277 R CB 0.594 30.897 30.300 0.005 0.000 0.973 277 R HN 0.414 nan 8.270 nan 0.000 0.438 278 L N 4.254 125.489 121.223 0.019 0.000 2.584 278 L HA -0.059 4.275 4.340 -0.009 0.000 0.272 278 L C 0.735 177.604 176.870 -0.001 0.000 1.195 278 L CA 0.871 55.721 54.840 0.017 0.000 0.920 278 L CB -0.178 41.894 42.059 0.022 0.000 1.173 278 L HN 0.688 nan 8.230 nan 0.000 0.489 279 R N 3.759 124.243 120.500 -0.028 0.000 4.000 279 R HA -0.306 4.029 4.340 -0.009 0.000 0.362 279 R C 0.188 176.325 176.300 -0.272 0.000 1.183 279 R CA 0.992 57.008 56.100 -0.141 0.000 1.011 279 R CB -2.524 27.690 30.300 -0.143 0.000 1.501 279 R HN 1.102 nan 8.270 nan 0.000 0.553 280 Y N -3.443 116.851 120.300 -0.009 0.000 4.798 280 Y HA -0.285 4.260 4.550 -0.009 0.000 0.237 280 Y C -0.714 175.130 175.900 -0.092 0.000 1.017 280 Y CA 0.484 58.547 58.100 -0.062 0.000 2.010 280 Y CB -2.493 35.919 38.460 -0.081 0.000 1.582 280 Y HN 0.145 nan 8.280 nan 0.000 0.621 281 D N 2.501 122.973 120.400 0.120 0.000 2.487 281 D HA 0.301 4.935 4.640 -0.009 0.000 0.243 281 D C 0.655 177.057 176.300 0.169 0.000 1.154 281 D CA 0.848 54.975 54.000 0.210 0.000 0.876 281 D CB 0.468 41.369 40.800 0.169 0.000 1.161 281 D HN 0.530 nan 8.370 nan 0.000 0.478 282 I N 3.347 124.051 120.570 0.223 0.000 2.412 282 I HA 0.093 4.258 4.170 -0.009 0.000 0.279 282 I C 1.288 177.522 176.117 0.196 0.000 1.063 282 I CA -0.417 60.974 61.300 0.151 0.000 1.193 282 I CB 0.499 38.544 38.000 0.075 0.000 1.370 282 I HN 0.189 nan 8.210 nan 0.000 0.479 283 N N 3.775 122.557 118.700 0.136 0.000 2.459 283 N HA -0.059 4.676 4.740 -0.009 0.000 0.181 283 N C 0.100 175.658 175.510 0.080 0.000 1.046 283 N CA 0.503 53.614 53.050 0.102 0.000 0.904 283 N CB 0.277 38.807 38.487 0.073 0.000 0.964 283 N HN 0.582 nan 8.380 nan 0.000 0.444 284 E N 1.062 121.303 120.200 0.069 0.000 2.354 284 E HA 0.137 4.482 4.350 -0.009 0.000 0.269 284 E C -0.265 176.357 176.600 0.036 0.000 1.036 284 E CA -0.540 55.887 56.400 0.046 0.000 0.876 284 E CB 0.905 30.622 29.700 0.028 0.000 1.009 284 E HN 0.047 nan 8.360 nan 0.000 0.416 285 L N 3.243 124.487 121.223 0.036 0.000 2.490 285 L HA 0.106 4.441 4.340 -0.009 0.000 0.274 285 L C -1.007 175.845 176.870 -0.031 0.000 1.201 285 L CA 0.240 55.093 54.840 0.021 0.000 0.869 285 L CB 0.584 42.677 42.059 0.057 0.000 1.123 285 L HN 0.322 nan 8.230 nan 0.000 0.484 286 V N 6.122 125.988 119.914 -0.080 0.000 2.378 286 V HA 0.438 4.552 4.120 -0.009 0.000 0.288 286 V C -0.317 175.661 176.094 -0.193 0.000 1.016 286 V CA -0.682 61.500 62.300 -0.197 0.000 0.840 286 V CB 1.613 33.240 31.823 -0.327 0.000 0.994 286 V HN 0.566 nan 8.190 nan 0.000 0.431 287 V N 3.525 123.339 119.914 -0.167 0.000 2.483 287 V HA 0.403 4.517 4.120 -0.009 0.000 0.295 287 V C -0.326 175.710 176.094 -0.096 0.000 1.035 287 V CA -0.763 61.510 62.300 -0.045 0.000 0.896 287 V CB 2.063 33.898 31.823 0.021 0.000 0.986 287 V HN 0.804 nan 8.190 nan 0.000 0.447 288 W N 3.443 124.725 121.300 -0.030 0.000 2.356 288 W HA 0.241 4.895 4.660 -0.009 0.000 0.311 288 W C 1.342 177.854 176.519 -0.012 0.000 1.328 288 W CA -0.155 57.172 57.345 -0.031 0.000 1.251 288 W CB 0.750 30.209 29.460 -0.002 0.000 1.280 288 W HN 0.837 nan 8.180 nan 0.000 0.524 289 E N 2.158 122.443 120.200 0.142 0.000 2.070 289 E HA -0.266 4.078 4.350 -0.009 0.000 0.197 289 E C 1.300 177.975 176.600 0.125 0.000 1.004 289 E CA 1.785 58.245 56.400 0.100 0.000 0.805 289 E CB 0.234 29.967 29.700 0.054 0.000 0.744 289 E HN 0.508 nan 8.360 nan 0.000 0.451 290 E N 0.316 120.610 120.200 0.157 0.000 2.338 290 E HA -0.111 4.233 4.350 -0.009 0.000 0.197 290 E C 2.007 178.662 176.600 0.092 0.000 1.007 290 E CA 0.981 57.446 56.400 0.108 0.000 0.849 290 E CB -0.019 29.739 29.700 0.097 0.000 0.774 290 E HN 0.179 nan 8.360 nan 0.000 0.506 291 S N 0.323 116.103 115.700 0.133 0.000 2.453 291 S HA -0.032 4.433 4.470 -0.009 0.000 0.231 291 S C 0.931 175.606 174.600 0.125 0.000 1.005 291 S CA -0.021 58.247 58.200 0.112 0.000 0.949 291 S CB -0.322 62.968 63.200 0.149 0.000 0.774 291 S HN 0.120 nan 8.310 nan 0.000 0.510 292 I N 3.044 123.688 120.570 0.124 0.000 2.517 292 I HA 0.282 4.446 4.170 -0.009 0.000 0.285 292 I C 0.178 176.365 176.117 0.117 0.000 1.106 292 I CA -0.156 61.217 61.300 0.121 0.000 1.402 292 I CB 0.064 38.121 38.000 0.095 0.000 1.399 292 I HN 0.245 nan 8.210 nan 0.000 0.535 293 N N 5.155 123.956 118.700 0.167 0.000 2.494 293 N HA 0.595 5.330 4.740 -0.009 0.000 0.270 293 N C -1.632 174.028 175.510 0.251 0.000 1.285 293 N CA -0.470 52.682 53.050 0.170 0.000 0.812 293 N CB 2.422 40.980 38.487 0.118 0.000 1.557 293 N HN 0.168 nan 8.380 nan 0.000 0.487 294 V N 2.125 122.154 119.914 0.192 0.000 2.577 294 V HA 0.601 4.715 4.120 -0.009 0.000 0.303 294 V C -1.059 175.148 176.094 0.188 0.000 1.042 294 V CA -0.627 61.787 62.300 0.191 0.000 0.872 294 V CB 1.429 33.309 31.823 0.095 0.000 0.998 294 V HN 0.513 nan 8.190 nan 0.000 0.423 295 L N 3.305 124.692 121.223 0.274 0.000 2.406 295 L HA 0.549 4.884 4.340 -0.009 0.000 0.272 295 L C 0.243 177.212 176.870 0.165 0.000 0.980 295 L CA -0.169 54.793 54.840 0.204 0.000 0.831 295 L CB 1.454 43.655 42.059 0.237 0.000 1.253 295 L HN 0.792 nan 8.230 nan 0.000 0.406 296 E N 3.356 123.611 120.200 0.091 0.000 2.197 296 E HA -0.318 4.026 4.350 -0.009 0.000 0.184 296 E C -0.107 176.522 176.600 0.048 0.000 1.439 296 E CA 0.892 57.329 56.400 0.061 0.000 0.688 296 E CB -1.019 28.717 29.700 0.061 0.000 1.090 296 E HN 0.846 nan 8.360 nan 0.000 0.341 297 N N -0.536 118.184 118.700 0.034 0.000 2.725 297 N HA -0.269 4.466 4.740 -0.009 0.000 0.249 297 N C -0.301 175.193 175.510 -0.027 0.000 1.103 297 N CA 1.339 54.392 53.050 0.006 0.000 0.707 297 N CB -0.453 38.033 38.487 -0.001 0.000 1.043 297 N HN 0.660 nan 8.380 nan 0.000 0.553 298 E N 0.380 120.566 120.200 -0.024 0.000 2.263 298 E HA 0.513 4.858 4.350 -0.009 0.000 0.268 298 E C -1.019 175.418 176.600 -0.272 0.000 0.884 298 E CA -0.707 55.584 56.400 -0.183 0.000 0.766 298 E CB 1.260 30.838 29.700 -0.204 0.000 1.196 298 E HN 0.179 nan 8.360 nan 0.000 0.416 299 I N 4.644 124.986 120.570 -0.380 0.000 2.359 299 I HA 0.355 4.519 4.170 -0.009 0.000 0.294 299 I C -0.784 175.055 176.117 -0.464 0.000 0.987 299 I CA -0.607 60.552 61.300 -0.234 0.000 1.225 299 I CB 0.750 38.680 38.000 -0.117 0.000 1.366 299 I HN 0.446 nan 8.210 nan 0.000 0.466 300 F N 6.919 126.879 119.950 0.017 0.000 2.508 300 F HA 0.745 5.267 4.527 -0.009 0.000 0.325 300 F C -0.297 175.525 175.800 0.037 0.000 1.090 300 F CA -0.793 57.219 58.000 0.020 0.000 0.945 300 F CB 1.824 40.832 39.000 0.013 0.000 1.156 300 F HN 0.205 nan 8.300 nan 0.000 0.463 301 L N 0.266 121.611 121.223 0.203 0.000 2.869 301 L HA 0.705 5.040 4.340 -0.009 0.000 0.265 301 L C -1.619 175.351 176.870 0.166 0.000 1.011 301 L CA -1.021 53.922 54.840 0.171 0.000 0.913 301 L CB 1.957 44.101 42.059 0.141 0.000 1.490 301 L HN 0.576 nan 8.230 nan 0.000 0.410 302 M N 1.398 121.110 119.600 0.187 0.000 2.535 302 M HA 0.691 5.166 4.480 -0.009 0.000 0.314 302 M C -1.178 175.310 176.300 0.313 0.000 1.153 302 M CA -0.363 55.064 55.300 0.211 0.000 0.924 302 M CB 2.341 35.023 32.600 0.137 0.000 1.710 302 M HN 0.836 nan 8.290 nan 0.000 0.451 303 Q N 1.399 121.369 119.800 0.283 0.000 2.501 303 Q HA 0.923 5.258 4.340 -0.009 0.000 0.288 303 Q C -1.918 174.182 176.000 0.166 0.000 1.051 303 Q CA -1.255 54.680 55.803 0.220 0.000 0.788 303 Q CB 2.447 31.265 28.738 0.134 0.000 1.469 303 Q HN 0.733 nan 8.270 nan 0.000 0.416 304 A N 0.976 123.833 122.820 0.060 0.000 2.374 304 A HA 0.759 5.073 4.320 -0.009 0.000 0.317 304 A C -1.157 176.395 177.584 -0.054 0.000 1.094 304 A CA -0.724 51.330 52.037 0.028 0.000 0.765 304 A CB 2.131 21.175 19.000 0.074 0.000 1.268 304 A HN 0.433 nan 8.150 nan 0.000 0.438 305 V N 2.674 122.555 119.914 -0.055 0.000 2.483 305 V HA 0.248 4.362 4.120 -0.009 0.000 0.297 305 V C -0.107 176.004 176.094 0.028 0.000 1.027 305 V CA -0.450 61.838 62.300 -0.021 0.000 0.855 305 V CB 1.468 33.274 31.823 -0.028 0.000 0.995 305 V HN 0.977 nan 8.190 nan 0.000 0.424 306 H N 6.254 125.304 119.070 -0.033 0.000 3.067 306 H HA 0.096 4.647 4.556 -0.009 0.000 0.265 306 H C 1.230 176.532 175.328 -0.043 0.000 1.234 306 H CA -0.524 55.512 56.048 -0.020 0.000 1.452 306 H CB 0.971 30.760 29.762 0.044 0.000 1.527 306 H HN 0.831 nan 8.280 nan 0.000 0.486 307 Q N 3.794 123.429 119.800 -0.276 0.000 2.226 307 Q HA -0.192 4.142 4.340 -0.009 0.000 0.204 307 Q C 0.737 176.550 176.000 -0.310 0.000 0.975 307 Q CA 1.406 57.042 55.803 -0.278 0.000 0.866 307 Q CB -0.099 28.392 28.738 -0.411 0.000 0.915 307 Q HN 0.748 nan 8.270 nan 0.000 0.440 308 E N 1.096 120.946 120.200 -0.583 0.000 2.208 308 E HA -0.072 4.273 4.350 -0.009 0.000 0.193 308 E C 1.647 178.026 176.600 -0.368 0.000 0.988 308 E CA 1.404 57.538 56.400 -0.444 0.000 0.828 308 E CB 0.210 29.671 29.700 -0.399 0.000 0.763 308 E HN 0.631 nan 8.360 nan 0.000 0.478 309 S N -0.549 114.874 115.700 -0.462 0.000 2.604 309 S HA 0.131 4.595 4.470 -0.009 0.000 0.235 309 S C 1.711 176.280 174.600 -0.050 0.000 1.043 309 S CA -0.498 57.608 58.200 -0.157 0.000 0.997 309 S CB 0.039 63.246 63.200 0.012 0.000 0.956 309 S HN 0.178 nan 8.310 nan 0.000 0.535 310 I N 2.732 123.271 120.570 -0.051 0.000 2.361 310 I HA -0.128 4.037 4.170 -0.009 0.000 0.251 310 I C 2.117 178.260 176.117 0.044 0.000 1.133 310 I CA 1.631 62.947 61.300 0.027 0.000 1.413 310 I CB 0.107 38.136 38.000 0.048 0.000 1.073 310 I HN 0.411 nan 8.210 nan 0.000 0.424 311 V N -1.776 118.155 119.914 0.029 0.000 3.541 311 V HA -0.042 4.073 4.120 -0.009 0.000 0.267 311 V C 2.142 178.256 176.094 0.033 0.000 1.213 311 V CA 0.370 62.700 62.300 0.051 0.000 1.149 311 V CB -0.567 31.288 31.823 0.053 0.000 0.822 311 V HN 0.213 nan 8.190 nan 0.000 0.462 312 I N 1.554 122.131 120.570 0.011 0.000 2.127 312 I HA -0.050 4.114 4.170 -0.009 0.000 0.241 312 I C 0.312 176.438 176.117 0.014 0.000 1.075 312 I CA 1.319 62.619 61.300 -0.001 0.000 1.334 312 I CB -2.874 35.120 38.000 -0.009 0.000 1.040 312 I HN 0.353 nan 8.210 nan 0.000 0.405 313 P HA -0.109 nan 4.420 nan 0.000 0.220 313 P C 1.435 178.778 177.300 0.072 0.000 1.148 313 P CA 1.192 64.320 63.100 0.047 0.000 0.803 313 P CB -0.104 31.629 31.700 0.055 0.000 0.782 314 E N -0.108 120.156 120.200 0.106 0.000 2.085 314 E HA -0.172 4.172 4.350 -0.009 0.000 0.194 314 E C 1.824 178.412 176.600 -0.019 0.000 0.994 314 E CA 0.830 57.347 56.400 0.195 0.000 0.801 314 E CB -1.089 28.771 29.700 0.268 0.000 0.743 314 E HN 0.417 nan 8.360 nan 0.000 0.453 315 N N 0.615 119.279 118.700 -0.061 0.000 2.120 315 N HA -0.126 4.609 4.740 -0.009 0.000 0.188 315 N C 1.849 177.251 175.510 -0.180 0.000 1.024 315 N CA 0.887 53.842 53.050 -0.158 0.000 0.852 315 N CB -0.020 38.407 38.487 -0.100 0.000 1.003 315 N HN 0.127 nan 8.380 nan 0.000 0.424 316 I N 2.058 122.575 120.570 -0.088 0.000 2.179 316 I HA -0.213 3.951 4.170 -0.009 0.000 0.242 316 I C 1.737 177.819 176.117 -0.058 0.000 1.088 316 I CA 1.371 62.635 61.300 -0.059 0.000 1.357 316 I CB -1.303 36.694 38.000 -0.006 0.000 1.051 316 I HN 0.060 nan 8.210 nan 0.000 0.409 317 D N 0.139 120.540 120.400 0.003 0.000 2.144 317 D HA -0.183 4.451 4.640 -0.009 0.000 0.199 317 D C 2.335 178.561 176.300 -0.123 0.000 0.984 317 D CA 1.070 55.159 54.000 0.147 0.000 0.834 317 D CB -0.473 40.589 40.800 0.436 0.000 0.955 317 D HN 0.355 nan 8.370 nan 0.000 0.465 318 C N 0.626 119.487 119.300 -0.731 0.000 2.425 318 C HA -0.087 4.368 4.460 -0.009 0.000 0.277 318 C C 2.829 177.492 174.990 -0.544 0.000 1.280 318 C CA 0.116 58.419 59.018 -1.192 0.000 1.744 318 C CB -1.227 25.648 27.740 -1.441 0.000 1.989 318 C HN 0.242 nan 8.230 nan 0.000 0.491 319 I N 0.410 120.768 120.570 -0.354 0.000 2.163 319 I HA -0.220 3.945 4.170 -0.009 0.000 0.243 319 I C 2.873 178.868 176.117 -0.204 0.000 1.085 319 I CA 1.664 62.821 61.300 -0.239 0.000 1.347 319 I CB -0.543 37.359 38.000 -0.163 0.000 1.044 319 I HN 0.341 nan 8.210 nan 0.000 0.408 320 R N 0.553 120.973 120.500 -0.133 0.000 2.081 320 R HA -0.137 4.198 4.340 -0.009 0.000 0.235 320 R C 2.414 178.625 176.300 -0.149 0.000 1.131 320 R CA 1.513 57.586 56.100 -0.045 0.000 0.960 320 R CB -0.463 29.920 30.300 0.138 0.000 0.856 320 R HN 0.390 nan 8.270 nan 0.000 0.436 321 A N 0.994 123.603 122.820 -0.352 0.000 1.873 321 A HA -0.127 4.188 4.320 -0.009 0.000 0.215 321 A C 2.176 179.417 177.584 -0.571 0.000 1.186 321 A CA 1.183 52.880 52.037 -0.568 0.000 0.616 321 A CB -0.347 18.184 19.000 -0.782 0.000 0.823 321 A HN 0.165 nan 8.150 nan 0.000 0.442 322 M N -0.790 118.563 119.600 -0.412 0.000 2.229 322 M HA 0.018 4.492 4.480 -0.009 0.000 0.264 322 M C 1.239 177.325 176.300 -0.356 0.000 1.063 322 M CA 1.125 56.213 55.300 -0.354 0.000 1.114 322 M CB -0.204 32.221 32.600 -0.291 0.000 1.387 322 M HN 0.280 nan 8.290 nan 0.000 0.420 323 L N -0.145 120.886 121.223 -0.320 0.000 2.653 323 L HA 0.090 4.425 4.340 -0.009 0.000 0.231 323 L C 0.126 176.830 176.870 -0.277 0.000 1.153 323 L CA -0.091 54.599 54.840 -0.250 0.000 0.933 323 L CB -0.270 41.687 42.059 -0.170 0.000 1.175 323 L HN 0.360 nan 8.230 nan 0.000 0.473 324 Q N -0.447 119.050 119.800 -0.504 0.000 2.439 324 Q HA -0.261 4.074 4.340 -0.009 0.000 0.325 324 Q C 0.915 176.858 176.000 -0.094 0.000 1.372 324 Q CA 0.604 56.051 55.803 -0.593 0.000 0.909 324 Q CB -1.371 27.110 28.738 -0.428 0.000 1.167 324 Q HN 0.598 nan 8.270 nan 0.000 0.418 325 M N -0.437 119.150 119.600 -0.020 0.000 2.510 325 M HA 0.065 4.540 4.480 -0.009 0.000 0.256 325 M C 0.371 176.766 176.300 0.158 0.000 1.132 325 M CA 0.717 56.054 55.300 0.061 0.000 1.105 325 M CB 0.563 33.178 32.600 0.025 0.000 1.375 325 M HN 0.235 nan 8.290 nan 0.000 0.477 326 E N 0.084 120.463 120.200 0.299 0.000 2.343 326 E HA 0.147 4.491 4.350 -0.009 0.000 0.288 326 E C -0.610 176.260 176.600 0.450 0.000 0.907 326 E CA -0.047 56.533 56.400 0.300 0.000 0.792 326 E CB 0.952 30.793 29.700 0.234 0.000 1.275 326 E HN 0.144 nan 8.360 nan 0.000 0.402 327 E N 2.258 122.589 120.200 0.217 0.000 2.358 327 E HA -0.016 4.329 4.350 -0.009 0.000 0.195 327 E C -0.178 176.400 176.600 -0.036 0.000 1.010 327 E CA 0.457 56.839 56.400 -0.030 0.000 0.856 327 E CB 0.337 29.954 29.700 -0.138 0.000 0.795 327 E HN 0.356 nan 8.360 nan 0.000 0.504 328 D N 1.146 121.523 120.400 -0.038 0.000 2.412 328 D HA -0.022 4.612 4.640 -0.009 0.000 0.224 328 D C 0.837 176.911 176.300 -0.377 0.000 1.093 328 D CA -0.280 53.644 54.000 -0.128 0.000 0.850 328 D CB 0.493 41.267 40.800 -0.042 0.000 1.046 328 D HN -0.002 nan 8.370 nan 0.000 0.507 329 N N 3.996 122.286 118.700 -0.683 0.000 2.061 329 N HA -0.254 4.481 4.740 -0.009 0.000 0.193 329 N C 1.520 176.606 175.510 -0.707 0.000 1.030 329 N CA 1.331 53.642 53.050 -1.232 0.000 0.856 329 N CB -0.728 37.134 38.487 -1.043 0.000 1.023 329 N HN 0.351 nan 8.380 nan 0.000 0.424 330 F N 1.251 121.011 119.950 -0.316 0.000 2.293 330 F HA 0.076 4.598 4.527 -0.008 0.000 0.300 330 F C 2.456 178.171 175.800 -0.143 0.000 1.086 330 F CA 0.825 58.707 58.000 -0.197 0.000 1.375 330 F CB -0.010 38.904 39.000 -0.143 0.000 1.045 330 F HN -0.004 nan 8.300 nan 0.000 0.516 331 K N -0.526 119.879 120.400 0.010 0.000 2.062 331 K HA -0.101 4.213 4.320 -0.009 0.000 0.205 331 K C 2.425 179.019 176.600 -0.010 0.000 1.051 331 K CA 1.200 57.491 56.287 0.007 0.000 0.941 331 K CB -0.800 31.703 32.500 0.006 0.000 0.719 331 K HN 0.171 nan 8.250 nan 0.000 0.440 332 S N 1.326 116.988 115.700 -0.062 0.000 2.356 332 S HA -0.101 4.364 4.470 -0.009 0.000 0.223 332 S C 2.106 176.711 174.600 0.008 0.000 1.032 332 S CA 0.874 59.078 58.200 0.006 0.000 1.005 332 S CB -0.221 63.023 63.200 0.073 0.000 0.867 332 S HN 0.183 nan 8.310 nan 0.000 0.449 333 I N 1.427 121.965 120.570 -0.054 0.000 2.118 333 I HA -0.243 3.921 4.170 -0.009 0.000 0.241 333 I C 2.704 178.835 176.117 0.022 0.000 1.070 333 I CA 2.082 63.368 61.300 -0.023 0.000 1.327 333 I CB -0.448 37.495 38.000 -0.097 0.000 1.034 333 I HN 0.510 nan 8.210 nan 0.000 0.405 334 E N 1.255 121.477 120.200 0.037 0.000 2.077 334 E HA -0.296 4.048 4.350 -0.009 0.000 0.193 334 E C 2.231 178.851 176.600 0.034 0.000 0.989 334 E CA 1.418 57.844 56.400 0.043 0.000 0.800 334 E CB 0.010 29.738 29.700 0.047 0.000 0.746 334 E HN 0.346 nan 8.360 nan 0.000 0.452 335 K N -0.240 120.179 120.400 0.032 0.000 2.002 335 K HA -0.120 4.194 4.320 -0.009 0.000 0.209 335 K C 2.149 178.770 176.600 0.034 0.000 1.048 335 K CA 1.906 58.213 56.287 0.032 0.000 0.930 335 K CB -0.163 32.359 32.500 0.036 0.000 0.714 335 K HN 0.057 nan 8.250 nan 0.000 0.438 336 T N 1.462 116.039 114.554 0.039 0.000 2.684 336 T HA -0.130 4.214 4.350 -0.009 0.000 0.267 336 T C 1.566 176.288 174.700 0.036 0.000 1.036 336 T CA 1.733 63.856 62.100 0.040 0.000 1.148 336 T CB -0.393 68.504 68.868 0.049 0.000 0.863 336 T HN 0.304 nan 8.240 nan 0.000 0.436 337 N N 0.825 119.547 118.700 0.036 0.000 2.120 337 N HA -0.054 4.681 4.740 -0.009 0.000 0.188 337 N C 1.759 177.288 175.510 0.031 0.000 1.024 337 N CA 0.981 54.052 53.050 0.035 0.000 0.852 337 N CB -0.319 38.190 38.487 0.036 0.000 1.003 337 N HN 0.430 nan 8.380 nan 0.000 0.424 338 K N 0.761 121.179 120.400 0.029 0.000 2.032 338 K HA -0.074 4.241 4.320 -0.009 0.000 0.209 338 K C 1.877 178.492 176.600 0.025 0.000 1.048 338 K CA 1.459 57.761 56.287 0.026 0.000 0.927 338 K CB -0.149 32.365 32.500 0.024 0.000 0.712 338 K HN 0.125 nan 8.250 nan 0.000 0.441 339 A N 0.922 123.758 122.820 0.026 0.000 1.933 339 A HA -0.144 4.171 4.320 -0.009 0.000 0.218 339 A C 2.038 179.639 177.584 0.027 0.000 1.175 339 A CA 1.737 53.789 52.037 0.026 0.000 0.628 339 A CB -0.390 18.627 19.000 0.028 0.000 0.814 339 A HN 0.389 nan 8.150 nan 0.000 0.444 340 M N -1.613 118.004 119.600 0.029 0.000 2.506 340 M HA 0.161 4.635 4.480 -0.009 0.000 0.260 340 M C 1.274 177.590 176.300 0.028 0.000 1.104 340 M CA 0.795 56.113 55.300 0.030 0.000 1.112 340 M CB 0.162 32.782 32.600 0.033 0.000 1.401 340 M HN 0.623 nan 8.290 nan 0.000 0.473 341 G N 2.894 111.710 108.800 0.026 0.000 2.212 341 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.255 341 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.255 341 G C -0.043 174.873 174.900 0.025 0.000 1.062 341 G CA 0.415 45.529 45.100 0.023 0.000 0.815 341 G HN 0.617 nan 8.290 nan 0.000 0.497 342 I N -4.282 116.306 120.570 0.031 0.000 3.170 342 I HA 0.869 5.034 4.170 -0.009 0.000 0.312 342 I C 0.019 176.158 176.117 0.036 0.000 1.085 342 I CA -1.629 59.692 61.300 0.036 0.000 0.999 342 I CB 1.518 39.543 38.000 0.041 0.000 1.233 342 I HN 0.060 nan 8.210 nan 0.000 0.467 343 Q N 0.000 119.823 119.800 0.038 0.000 2.315 343 Q HA 0.000 4.334 4.340 -0.009 0.000 0.214 343 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 343 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 343 Q HN 0.000 nan 8.270 nan 0.000 0.481