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 1wdp_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDSNMLLNYV PVYVMLPLGV VNVDNVFEDP DGLKEQLLQL RAAGVDGVMV DATA SEQUENCE DVWWGIIELK GPKQYDWRAY RSLLQLVQEC GLTLQAIMSF HQCGGNVGDI DATA SEQUENCE VNIPIPQWVL DIGESNHDIF YTNRSGTRNK EYLTVGVDNE PIFHGRTAIE DATA SEQUENCE IYSDYMKSFR ENMSDFLESG LIIDIEVGLG PAGELRYPSY PQSQGWEFPG DATA SEQUENCE IGEFQCYDKY LKADFKAAVA RAGHPEWELP DDAGKYNDVP ESTGFFKSNG DATA SEQUENCE TYVTEKGKFF LTWYSNKLLN HGDQILDEAN KAFLGCKVKL AIKVSGIHWW DATA SEQUENCE YKVENHAAEL TAGYYNLNDR DGYRPIARML SRHHAILNFT CLEMRDSEQP DATA SEQUENCE SDAKSGPQEL VQQVLSGGWR EDIRVAGENA LPRYDATAYN QIILNARPQG DATA SEQUENCE VNNNGPPKLS MFGVTYLRLS DDLLQKSNFN IFKKFVLKMH ADQDYCANPQ DATA SEQUENCE KYNHAITPLK PSAPKIPIEV LLEATKPTLP FPWLPETDMK VDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.585 174.600 -0.025 0.000 1.055 3 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 3 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 4 D N 1.689 122.074 120.400 -0.026 0.000 2.087 4 D HA -0.091 4.550 4.640 0.002 0.000 0.192 4 D C 2.146 178.427 176.300 -0.030 0.000 0.993 4 D CA 2.010 55.993 54.000 -0.028 0.000 0.828 4 D CB -0.359 40.423 40.800 -0.029 0.000 0.968 4 D HN 0.482 nan 8.370 nan 0.000 0.448 5 S N 0.246 115.928 115.700 -0.031 0.000 2.370 5 S HA -0.177 4.294 4.470 0.002 0.000 0.226 5 S C 1.690 176.274 174.600 -0.026 0.000 1.033 5 S CA 1.657 59.838 58.200 -0.032 0.000 1.011 5 S CB -0.437 62.745 63.200 -0.030 0.000 0.852 5 S HN 0.259 nan 8.310 nan 0.000 0.457 6 N N 0.189 118.875 118.700 -0.024 0.000 2.188 6 N HA -0.006 4.735 4.740 0.002 0.000 0.184 6 N C 1.944 177.441 175.510 -0.022 0.000 1.018 6 N CA 1.474 54.510 53.050 -0.022 0.000 0.858 6 N CB -0.164 38.309 38.487 -0.024 0.000 0.989 6 N HN 0.346 nan 8.380 nan 0.000 0.426 7 M N 0.488 120.074 119.600 -0.025 0.000 2.117 7 M HA -0.092 4.389 4.480 0.002 0.000 0.262 7 M C 2.053 178.345 176.300 -0.013 0.000 1.065 7 M CA 0.983 56.268 55.300 -0.025 0.000 1.114 7 M CB -0.983 31.600 32.600 -0.028 0.000 1.361 7 M HN 0.216 nan 8.290 nan 0.000 0.408 8 L N 0.616 121.830 121.223 -0.015 0.000 2.131 8 L HA -0.103 4.238 4.340 0.002 0.000 0.210 8 L C 2.075 178.949 176.870 0.006 0.000 1.092 8 L CA 1.495 56.324 54.840 -0.017 0.000 0.759 8 L CB -0.757 41.269 42.059 -0.055 0.000 0.903 8 L HN 0.233 nan 8.230 nan 0.000 0.435 9 L N -0.477 120.751 121.223 0.009 0.000 2.549 9 L HA -0.142 4.199 4.340 0.002 0.000 0.229 9 L C 1.652 178.542 176.870 0.035 0.000 1.158 9 L CA 0.584 55.444 54.840 0.033 0.000 0.842 9 L CB -0.562 41.505 42.059 0.014 0.000 0.952 9 L HN 0.402 nan 8.230 nan 0.000 0.452 10 N N -1.274 117.433 118.700 0.011 0.000 2.280 10 N HA -0.054 4.687 4.740 0.002 0.000 0.192 10 N C 0.186 175.687 175.510 -0.015 0.000 1.109 10 N CA -0.075 52.968 53.050 -0.012 0.000 0.855 10 N CB 0.433 38.896 38.487 -0.040 0.000 0.974 10 N HN 0.172 nan 8.380 nan 0.000 0.482 11 Y N 2.198 122.372 120.300 -0.209 0.000 2.620 11 Y HA 0.037 4.588 4.550 0.002 0.000 0.330 11 Y C -0.216 175.443 175.900 -0.401 0.000 1.186 11 Y CA 0.031 57.905 58.100 -0.378 0.000 1.467 11 Y CB 0.487 38.549 38.460 -0.663 0.000 1.262 11 Y HN -0.297 nan 8.280 nan 0.000 0.550 12 V N 9.561 129.307 119.914 -0.279 0.000 2.378 12 V HA 0.342 4.463 4.120 0.002 0.000 0.288 12 V C -2.129 173.782 176.094 -0.306 0.000 1.016 12 V CA -2.035 60.147 62.300 -0.197 0.000 0.840 12 V CB 1.379 33.144 31.823 -0.097 0.000 0.994 12 V HN 0.716 nan 8.190 nan 0.000 0.431 13 P HA 0.243 nan 4.420 nan 0.000 0.272 13 P C -0.841 176.278 177.300 -0.302 0.000 1.223 13 P CA -0.063 62.899 63.100 -0.229 0.000 0.784 13 P CB 1.393 33.024 31.700 -0.116 0.000 0.923 14 V N 3.424 123.075 119.914 -0.440 0.000 2.487 14 V HA 0.361 4.482 4.120 0.002 0.000 0.298 14 V C -0.500 175.332 176.094 -0.438 0.000 1.028 14 V CA -0.396 61.699 62.300 -0.342 0.000 0.860 14 V CB 0.871 32.449 31.823 -0.408 0.000 0.991 14 V HN 0.417 nan 8.190 nan 0.000 0.427 15 Y N 2.622 123.037 120.300 0.191 0.000 2.509 15 Y HA 0.768 5.319 4.550 0.002 0.000 0.341 15 Y C -0.072 175.996 175.900 0.280 0.000 1.038 15 Y CA -1.145 57.080 58.100 0.208 0.000 1.089 15 Y CB 2.140 40.703 38.460 0.171 0.000 1.241 15 Y HN 0.324 nan 8.280 nan 0.000 0.468 16 V N 3.465 123.620 119.914 0.402 0.000 2.531 16 V HA 0.324 4.445 4.120 0.002 0.000 0.301 16 V C -0.219 176.030 176.094 0.258 0.000 1.034 16 V CA -1.122 61.396 62.300 0.362 0.000 0.865 16 V CB 1.587 33.592 31.823 0.302 0.000 0.995 16 V HN 0.750 nan 8.190 nan 0.000 0.424 17 M N 5.009 124.739 119.600 0.217 0.000 2.239 17 M HA 0.295 4.776 4.480 0.002 0.000 0.348 17 M C -0.196 176.178 176.300 0.122 0.000 1.239 17 M CA 0.249 55.631 55.300 0.138 0.000 1.114 17 M CB 0.299 32.955 32.600 0.093 0.000 1.641 17 M HN 0.433 nan 8.290 nan 0.000 0.453 18 L N 3.963 125.247 121.223 0.102 0.000 2.472 18 L HA 0.265 4.606 4.340 0.002 0.000 0.260 18 L C -1.989 174.938 176.870 0.096 0.000 1.209 18 L CA -1.950 52.945 54.840 0.093 0.000 0.817 18 L CB -0.119 41.985 42.059 0.075 0.000 1.106 18 L HN 0.353 nan 8.230 nan 0.000 0.479 19 P HA 0.062 nan 4.420 nan 0.000 0.269 19 P C -0.573 176.799 177.300 0.121 0.000 1.209 19 P CA -0.169 62.986 63.100 0.092 0.000 0.776 19 P CB 0.384 32.130 31.700 0.077 0.000 0.876 20 L N 2.115 123.417 121.223 0.132 0.000 2.490 20 L HA 0.200 4.541 4.340 0.002 0.000 0.274 20 L C 1.662 178.618 176.870 0.144 0.000 1.201 20 L CA 0.830 55.779 54.840 0.182 0.000 0.869 20 L CB -0.694 41.459 42.059 0.156 0.000 1.123 20 L HN 0.807 nan 8.230 nan 0.000 0.484 21 G N 1.705 110.617 108.800 0.187 0.000 2.136 21 G HA2 -0.275 3.686 3.960 0.002 0.000 0.242 21 G HA3 -0.275 3.686 3.960 0.002 0.000 0.242 21 G C 0.720 175.686 174.900 0.111 0.000 0.989 21 G CA 0.390 45.560 45.100 0.117 0.000 0.682 21 G HN 0.668 nan 8.290 nan 0.000 0.522 22 V N -2.470 117.513 119.914 0.115 0.000 2.324 22 V HA 0.029 4.150 4.120 0.002 0.000 0.250 22 V C 1.564 177.704 176.094 0.076 0.000 1.060 22 V CA 1.769 64.128 62.300 0.100 0.000 1.042 22 V CB -0.743 31.104 31.823 0.040 0.000 0.650 22 V HN 0.671 nan 8.190 nan 0.000 0.450 23 V N 3.463 123.342 119.914 -0.057 0.000 2.383 23 V HA 0.412 4.533 4.120 0.002 0.000 0.275 23 V C 0.213 176.352 176.094 0.075 0.000 1.036 23 V CA -0.468 61.794 62.300 -0.063 0.000 0.889 23 V CB 0.774 32.352 31.823 -0.409 0.000 0.985 23 V HN 0.830 nan 8.190 nan 0.000 0.459 24 N N 4.275 123.023 118.700 0.079 0.000 2.405 24 N HA 0.143 4.884 4.740 0.002 0.000 0.269 24 N C 0.890 176.430 175.510 0.050 0.000 1.249 24 N CA -0.422 52.660 53.050 0.054 0.000 0.974 24 N CB 0.984 39.496 38.487 0.041 0.000 1.204 24 N HN 0.193 nan 8.380 nan 0.000 0.565 25 V N -0.441 119.473 119.914 -0.001 0.000 2.720 25 V HA -0.154 3.967 4.120 0.002 0.000 0.256 25 V C 0.446 176.552 176.094 0.019 0.000 1.082 25 V CA 1.878 64.168 62.300 -0.017 0.000 1.101 25 V CB -0.785 31.000 31.823 -0.064 0.000 0.693 25 V HN 0.586 nan 8.190 nan 0.000 0.479 26 D N 0.359 120.777 120.400 0.030 0.000 2.328 26 D HA 0.047 4.689 4.640 0.002 0.000 0.226 26 D C 0.846 177.186 176.300 0.067 0.000 1.066 26 D CA 0.236 54.260 54.000 0.041 0.000 0.861 26 D CB -0.295 40.524 40.800 0.031 0.000 0.912 26 D HN 0.503 nan 8.370 nan 0.000 0.521 27 N N 0.273 119.030 118.700 0.095 0.000 2.783 27 N HA -0.169 4.572 4.740 0.002 0.000 0.247 27 N C -1.383 174.197 175.510 0.116 0.000 1.089 27 N CA 0.211 53.339 53.050 0.129 0.000 0.690 27 N CB -1.285 37.281 38.487 0.131 0.000 0.991 27 N HN -0.040 nan 8.380 nan 0.000 0.552 28 V N 1.968 121.945 119.914 0.105 0.000 2.487 28 V HA 0.415 4.536 4.120 0.002 0.000 0.298 28 V C 0.145 176.338 176.094 0.164 0.000 1.028 28 V CA -0.949 61.419 62.300 0.114 0.000 0.860 28 V CB 1.457 33.328 31.823 0.078 0.000 0.991 28 V HN 0.204 nan 8.190 nan 0.000 0.427 29 F N 4.819 124.762 119.950 -0.012 0.000 2.464 29 F HA 0.365 4.893 4.527 0.001 0.000 0.353 29 F C 1.271 177.062 175.800 -0.015 0.000 1.191 29 F CA -0.935 57.044 58.000 -0.035 0.000 1.147 29 F CB 0.288 39.264 39.000 -0.039 0.000 1.294 29 F HN 0.734 nan 8.300 nan 0.000 0.583 30 E N 1.895 122.195 120.200 0.167 0.000 2.112 30 E HA -0.120 4.231 4.350 0.002 0.000 0.190 30 E C -0.051 176.477 176.600 -0.120 0.000 0.979 30 E CA 0.880 57.285 56.400 0.007 0.000 0.814 30 E CB 0.191 29.914 29.700 0.039 0.000 0.762 30 E HN 0.409 nan 8.360 nan 0.000 0.460 31 D N -0.088 120.215 120.400 -0.161 0.000 2.513 31 D HA 0.111 4.752 4.640 0.002 0.000 0.295 31 D C -2.022 174.081 176.300 -0.328 0.000 1.202 31 D CA -2.286 51.599 54.000 -0.193 0.000 0.849 31 D CB 0.874 41.638 40.800 -0.060 0.000 1.116 31 D HN -0.206 nan 8.370 nan 0.000 0.502 32 P HA -0.069 nan 4.420 nan 0.000 0.217 32 P C 0.817 177.991 177.300 -0.211 0.000 1.150 32 P CA 0.836 63.535 63.100 -0.668 0.000 0.832 32 P CB 0.564 31.788 31.700 -0.794 0.000 0.787 33 D N -0.356 119.943 120.400 -0.168 0.000 2.144 33 D HA -0.077 4.564 4.640 0.002 0.000 0.200 33 D C 2.292 178.563 176.300 -0.049 0.000 0.978 33 D CA 1.634 55.585 54.000 -0.082 0.000 0.833 33 D CB -1.058 39.699 40.800 -0.072 0.000 0.961 33 D HN 0.186 nan 8.370 nan 0.000 0.470 34 G N 0.768 109.537 108.800 -0.051 0.000 2.408 34 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 34 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 34 G C 1.599 176.498 174.900 -0.002 0.000 1.150 34 G CA 0.343 45.428 45.100 -0.026 0.000 0.776 34 G HN 0.218 nan 8.290 nan 0.000 0.542 35 L N 0.861 122.101 121.223 0.028 0.000 2.056 35 L HA 0.092 4.433 4.340 0.002 0.000 0.207 35 L C 2.667 179.575 176.870 0.064 0.000 1.078 35 L CA 2.336 57.223 54.840 0.078 0.000 0.749 35 L CB -0.523 41.651 42.059 0.192 0.000 0.901 35 L HN 0.255 nan 8.230 nan 0.000 0.433 36 K N -0.314 120.118 120.400 0.055 0.000 2.044 36 K HA -0.263 4.058 4.320 0.002 0.000 0.210 36 K C 1.914 178.528 176.600 0.023 0.000 1.049 36 K CA 2.202 58.516 56.287 0.045 0.000 0.927 36 K CB -0.194 32.324 32.500 0.031 0.000 0.713 36 K HN 0.512 nan 8.250 nan 0.000 0.443 37 E N 0.206 120.409 120.200 0.004 0.000 2.077 37 E HA -0.226 4.125 4.350 0.002 0.000 0.193 37 E C 2.299 178.885 176.600 -0.023 0.000 0.989 37 E CA 1.488 57.882 56.400 -0.011 0.000 0.800 37 E CB -0.003 29.683 29.700 -0.024 0.000 0.746 37 E HN 0.450 nan 8.360 nan 0.000 0.452 38 Q N 0.378 120.163 119.800 -0.026 0.000 2.079 38 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 38 Q C 2.396 178.387 176.000 -0.016 0.000 0.974 38 Q CA 0.958 56.730 55.803 -0.051 0.000 0.840 38 Q CB -0.079 28.635 28.738 -0.040 0.000 0.898 38 Q HN 0.309 nan 8.270 nan 0.000 0.430 39 L N 0.381 121.617 121.223 0.022 0.000 2.083 39 L HA -0.199 4.142 4.340 0.002 0.000 0.209 39 L C 2.294 179.190 176.870 0.043 0.000 1.083 39 L CA 0.914 55.781 54.840 0.045 0.000 0.752 39 L CB -0.438 41.657 42.059 0.059 0.000 0.899 39 L HN 0.257 nan 8.230 nan 0.000 0.433 40 L N -0.778 120.465 121.223 0.033 0.000 2.131 40 L HA -0.216 4.125 4.340 0.002 0.000 0.210 40 L C 2.687 179.587 176.870 0.050 0.000 1.092 40 L CA 1.142 56.002 54.840 0.034 0.000 0.759 40 L CB -0.454 41.620 42.059 0.026 0.000 0.903 40 L HN 0.341 nan 8.230 nan 0.000 0.435 41 Q N -0.151 119.676 119.800 0.046 0.000 2.124 41 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 41 Q C 2.378 178.540 176.000 0.270 0.000 0.977 41 Q CA 1.231 57.101 55.803 0.112 0.000 0.850 41 Q CB -0.113 28.584 28.738 -0.069 0.000 0.901 41 Q HN 0.528 nan 8.270 nan 0.000 0.429 42 L N 0.159 121.504 121.223 0.203 0.000 2.046 42 L HA -0.191 4.150 4.340 0.002 0.000 0.208 42 L C 2.579 179.512 176.870 0.105 0.000 1.077 42 L CA 1.023 56.010 54.840 0.245 0.000 0.747 42 L CB -0.376 41.782 42.059 0.164 0.000 0.896 42 L HN 0.152 nan 8.230 nan 0.000 0.432 43 R N 0.952 121.471 120.500 0.031 0.000 2.083 43 R HA -0.143 4.198 4.340 0.002 0.000 0.237 43 R C 2.205 178.453 176.300 -0.085 0.000 1.137 43 R CA 1.850 57.902 56.100 -0.079 0.000 0.951 43 R CB -0.676 29.596 30.300 -0.046 0.000 0.851 43 R HN 0.301 nan 8.270 nan 0.000 0.434 44 A N -0.029 122.796 122.820 0.008 0.000 2.015 44 A HA 0.062 4.383 4.320 0.002 0.000 0.219 44 A C 2.198 179.777 177.584 -0.008 0.000 1.163 44 A CA 1.446 53.491 52.037 0.014 0.000 0.646 44 A CB -0.761 18.273 19.000 0.057 0.000 0.806 44 A HN 0.474 nan 8.150 nan 0.000 0.448 45 A N -1.800 121.027 122.820 0.011 0.000 2.209 45 A HA 0.377 4.698 4.320 0.002 0.000 0.212 45 A C 1.846 179.344 177.584 -0.143 0.000 1.158 45 A CA 1.337 53.311 52.037 -0.104 0.000 0.742 45 A CB -0.850 18.058 19.000 -0.154 0.000 0.790 45 A HN 1.842 nan 8.150 nan 0.000 0.472 46 G N -1.848 106.872 108.800 -0.134 0.000 2.157 46 G HA2 -0.195 3.766 3.960 0.002 0.000 0.239 46 G HA3 -0.195 3.766 3.960 0.002 0.000 0.239 46 G C 0.224 175.054 174.900 -0.117 0.000 0.982 46 G CA 0.029 45.056 45.100 -0.122 0.000 0.650 46 G HN 0.747 nan 8.290 nan 0.000 0.527 47 V N 1.533 121.372 119.914 -0.126 0.000 2.673 47 V HA 0.106 4.227 4.120 0.002 0.000 0.303 47 V C 1.525 177.571 176.094 -0.080 0.000 1.046 47 V CA 0.947 63.213 62.300 -0.058 0.000 1.126 47 V CB 1.047 32.924 31.823 0.090 0.000 0.934 47 V HN 0.375 nan 8.190 nan 0.000 0.487 48 D N 2.710 123.091 120.400 -0.032 0.000 2.137 48 D HA 0.136 4.777 4.640 0.002 0.000 0.202 48 D C 0.734 177.093 176.300 0.097 0.000 0.970 48 D CA 1.507 55.549 54.000 0.070 0.000 0.837 48 D CB 0.635 41.396 40.800 -0.066 0.000 0.981 48 D HN 0.738 nan 8.370 nan 0.000 0.475 49 G N -0.260 108.604 108.800 0.106 0.000 2.554 49 G HA2 0.461 4.422 3.960 0.002 0.000 0.306 49 G HA3 0.461 4.422 3.960 0.002 0.000 0.306 49 G C -1.346 173.784 174.900 0.383 0.000 1.320 49 G CA -0.180 45.125 45.100 0.342 0.000 0.800 49 G HN 0.090 nan 8.290 nan 0.000 0.481 50 V N -2.702 117.402 119.914 0.317 0.000 3.126 50 V HA 0.923 5.044 4.120 0.002 0.000 0.314 50 V C -0.333 175.860 176.094 0.166 0.000 1.138 50 V CA -1.079 61.362 62.300 0.234 0.000 1.034 50 V CB 2.010 33.924 31.823 0.151 0.000 1.075 50 V HN 1.097 nan 8.190 nan 0.000 0.442 51 M N 2.444 122.118 119.600 0.124 0.000 2.464 51 M HA 0.854 5.335 4.480 0.002 0.000 0.308 51 M C -2.068 174.255 176.300 0.038 0.000 1.127 51 M CA -0.684 54.646 55.300 0.050 0.000 0.913 51 M CB 2.073 34.698 32.600 0.042 0.000 1.689 51 M HN 0.838 nan 8.290 nan 0.000 0.445 52 V N 3.727 123.641 119.914 0.000 0.000 2.971 52 V HA 0.440 4.561 4.120 0.002 0.000 0.309 52 V C -1.285 174.749 176.094 -0.099 0.000 1.130 52 V CA -0.681 61.622 62.300 0.004 0.000 0.964 52 V CB 2.602 34.467 31.823 0.070 0.000 1.029 52 V HN 0.912 nan 8.190 nan 0.000 0.427 53 D N 3.608 123.886 120.400 -0.204 0.000 2.390 53 D HA 0.227 4.868 4.640 0.002 0.000 0.249 53 D C -0.395 175.621 176.300 -0.473 0.000 1.144 53 D CA 0.225 53.865 54.000 -0.601 0.000 0.880 53 D CB 1.913 41.900 40.800 -1.354 0.000 1.182 53 D HN 0.320 nan 8.370 nan 0.000 0.451 54 V N 3.992 123.608 119.914 -0.497 0.000 2.270 54 V HA 0.102 4.223 4.120 0.002 0.000 0.263 54 V C -0.256 175.669 176.094 -0.282 0.000 1.066 54 V CA -0.880 61.141 62.300 -0.464 0.000 0.857 54 V CB -0.354 31.221 31.823 -0.412 0.000 1.099 54 V HN 0.429 nan 8.190 nan 0.000 0.476 55 W N 3.427 124.732 121.300 0.008 0.000 2.368 55 W HA 0.183 4.845 4.660 0.004 0.000 0.316 55 W C 1.032 177.637 176.519 0.143 0.000 1.375 55 W CA -0.244 57.118 57.345 0.029 0.000 1.261 55 W CB 0.459 29.954 29.460 0.058 0.000 1.298 55 W HN 0.748 nan 8.180 nan 0.000 0.539 56 W N 3.332 124.675 121.300 0.072 0.000 2.318 56 W HA -0.190 4.473 4.660 0.004 0.000 0.313 56 W C 1.952 178.579 176.519 0.181 0.000 1.221 56 W CA 2.431 59.799 57.345 0.039 0.000 1.266 56 W CB -0.926 28.471 29.460 -0.106 0.000 1.150 56 W HN 0.426 nan 8.180 nan 0.000 0.496 57 G N 0.206 109.056 108.800 0.084 0.000 2.509 57 G HA2 -0.188 3.773 3.960 0.002 0.000 0.218 57 G HA3 -0.188 3.773 3.960 0.002 0.000 0.218 57 G C 1.534 176.437 174.900 0.004 0.000 1.124 57 G CA 1.103 46.128 45.100 -0.125 0.000 0.776 57 G HN 0.372 nan 8.290 nan 0.000 0.547 58 I N 0.347 121.014 120.570 0.161 0.000 2.270 58 I HA -0.017 4.154 4.170 0.002 0.000 0.239 58 I C 2.398 178.612 176.117 0.162 0.000 1.080 58 I CA 0.360 61.770 61.300 0.182 0.000 1.383 58 I CB -0.089 38.108 38.000 0.328 0.000 1.097 58 I HN 0.009 nan 8.210 nan 0.000 0.420 59 I N 0.540 121.231 120.570 0.203 0.000 2.233 59 I HA -0.195 3.977 4.170 0.002 0.000 0.243 59 I C 1.865 178.050 176.117 0.114 0.000 1.093 59 I CA 1.545 62.879 61.300 0.055 0.000 1.380 59 I CB -0.919 37.002 38.000 -0.132 0.000 1.067 59 I HN 0.316 nan 8.210 nan 0.000 0.413 60 E N 0.830 121.217 120.200 0.312 0.000 2.405 60 E HA 0.021 4.372 4.350 0.002 0.000 0.214 60 E C 1.533 178.295 176.600 0.269 0.000 1.101 60 E CA -0.234 56.365 56.400 0.332 0.000 1.254 60 E CB 0.214 30.339 29.700 0.708 0.000 1.240 60 E HN 0.141 nan 8.360 nan 0.000 0.439 61 L N 0.864 122.169 121.223 0.137 0.000 2.109 61 L HA -0.061 4.280 4.340 0.002 0.000 0.207 61 L C 2.063 179.037 176.870 0.174 0.000 1.086 61 L CA 1.685 56.596 54.840 0.117 0.000 0.760 61 L CB -0.182 41.906 42.059 0.049 0.000 0.910 61 L HN 0.009 nan 8.230 nan 0.000 0.437 62 K N -0.028 120.423 120.400 0.085 0.000 2.097 62 K HA 0.145 4.466 4.320 0.002 0.000 0.206 62 K C 0.663 177.250 176.600 -0.023 0.000 1.049 62 K CA 1.084 57.387 56.287 0.026 0.000 0.933 62 K CB -0.327 32.160 32.500 -0.022 0.000 0.717 62 K HN 0.500 nan 8.250 nan 0.000 0.442 63 G N -1.760 106.955 108.800 -0.143 0.000 2.313 63 G HA2 0.205 4.166 3.960 0.002 0.000 0.296 63 G HA3 0.205 4.166 3.960 0.002 0.000 0.296 63 G C -3.039 171.363 174.900 -0.829 0.000 1.356 63 G CA -1.102 43.624 45.100 -0.623 0.000 0.833 63 G HN -0.171 nan 8.290 nan 0.000 0.552 64 P HA 0.236 nan 4.420 nan 0.000 0.261 64 P C 0.135 177.153 177.300 -0.470 0.000 1.183 64 P CA 0.601 63.174 63.100 -0.878 0.000 0.761 64 P CB 0.413 31.629 31.700 -0.807 0.000 0.785 65 K N 0.475 120.619 120.400 -0.427 0.000 3.274 65 K HA -0.240 4.081 4.320 0.002 0.000 0.300 65 K C -0.224 175.976 176.600 -0.666 0.000 1.230 65 K CA 0.855 56.790 56.287 -0.587 0.000 0.884 65 K CB -1.436 30.975 32.500 -0.149 0.000 1.242 65 K HN 0.621 nan 8.250 nan 0.000 0.467 66 Q N 0.871 120.320 119.800 -0.584 0.000 2.569 66 Q HA 0.196 4.537 4.340 0.002 0.000 0.226 66 Q C -1.099 174.716 176.000 -0.308 0.000 1.136 66 Q CA -0.366 55.238 55.803 -0.332 0.000 0.947 66 Q CB 0.389 28.999 28.738 -0.213 0.000 1.218 66 Q HN 0.124 nan 8.270 nan 0.000 0.547 67 Y N 0.443 120.714 120.300 -0.048 0.000 2.323 67 Y HA 0.260 4.811 4.550 0.002 0.000 0.331 67 Y C 0.246 175.958 175.900 -0.314 0.000 1.092 67 Y CA -1.203 56.735 58.100 -0.270 0.000 1.150 67 Y CB 0.983 39.225 38.460 -0.363 0.000 1.200 67 Y HN 0.335 nan 8.280 nan 0.000 0.472 68 D N 2.307 122.566 120.400 -0.235 0.000 2.462 68 D HA 0.187 4.828 4.640 0.002 0.000 0.245 68 D C -0.877 175.342 176.300 -0.136 0.000 1.122 68 D CA -0.784 53.155 54.000 -0.102 0.000 0.864 68 D CB 0.377 41.183 40.800 0.009 0.000 1.098 68 D HN 0.575 nan 8.370 nan 0.000 0.541 69 W N 2.876 124.282 121.300 0.176 0.000 3.278 69 W HA 0.243 4.906 4.660 0.004 0.000 0.308 69 W C 1.922 178.554 176.519 0.188 0.000 1.253 69 W CA -0.542 56.902 57.345 0.166 0.000 1.759 69 W CB 0.460 29.968 29.460 0.079 0.000 1.093 69 W HN 0.266 nan 8.180 nan 0.000 0.648 70 R N 0.658 121.356 120.500 0.330 0.000 2.066 70 R HA -0.092 4.249 4.340 0.002 0.000 0.232 70 R C 2.424 178.874 176.300 0.250 0.000 1.131 70 R CA 1.609 57.866 56.100 0.262 0.000 0.955 70 R CB -0.762 29.651 30.300 0.189 0.000 0.851 70 R HN 0.146 nan 8.270 nan 0.000 0.432 71 A N 0.311 123.273 122.820 0.236 0.000 1.902 71 A HA -0.175 4.146 4.320 0.002 0.000 0.217 71 A C 1.837 179.462 177.584 0.069 0.000 1.181 71 A CA 1.166 53.306 52.037 0.172 0.000 0.623 71 A CB -0.675 18.408 19.000 0.138 0.000 0.818 71 A HN 0.327 nan 8.150 nan 0.000 0.443 72 Y N -0.204 120.182 120.300 0.145 0.000 2.293 72 Y HA -0.140 4.411 4.550 0.002 0.000 0.291 72 Y C 2.667 178.597 175.900 0.051 0.000 1.137 72 Y CA 1.586 59.744 58.100 0.097 0.000 1.202 72 Y CB -0.138 38.478 38.460 0.259 0.000 0.990 72 Y HN 0.230 nan 8.280 nan 0.000 0.537 73 R N -1.044 119.622 120.500 0.276 0.000 2.091 73 R HA -0.187 4.154 4.340 0.002 0.000 0.238 73 R C 2.609 179.009 176.300 0.168 0.000 1.136 73 R CA 1.507 57.757 56.100 0.249 0.000 0.959 73 R CB -0.636 29.853 30.300 0.316 0.000 0.856 73 R HN 0.175 nan 8.270 nan 0.000 0.437 74 S N 0.889 116.689 115.700 0.166 0.000 2.382 74 S HA -0.127 4.345 4.470 0.002 0.000 0.228 74 S C 1.889 176.548 174.600 0.098 0.000 1.027 74 S CA 1.003 59.326 58.200 0.205 0.000 0.991 74 S CB -0.148 63.249 63.200 0.328 0.000 0.823 74 S HN 0.224 nan 8.310 nan 0.000 0.469 75 L N 1.196 122.269 121.223 -0.250 0.000 2.017 75 L HA 0.036 4.377 4.340 0.002 0.000 0.208 75 L C 2.010 178.727 176.870 -0.255 0.000 1.073 75 L CA 1.708 56.226 54.840 -0.537 0.000 0.745 75 L CB -0.845 40.736 42.059 -0.797 0.000 0.894 75 L HN 0.296 nan 8.230 nan 0.000 0.432 76 L N -0.497 120.552 121.223 -0.290 0.000 2.042 76 L HA -0.217 4.124 4.340 0.002 0.000 0.210 76 L C 2.660 179.246 176.870 -0.473 0.000 1.076 76 L CA 1.884 56.419 54.840 -0.507 0.000 0.749 76 L CB -1.088 40.376 42.059 -0.992 0.000 0.893 76 L HN 0.466 nan 8.230 nan 0.000 0.432 77 Q N -0.517 119.142 119.800 -0.235 0.000 2.096 77 Q HA -0.230 4.111 4.340 0.002 0.000 0.204 77 Q C 2.141 178.194 176.000 0.087 0.000 0.982 77 Q CA 1.826 57.691 55.803 0.103 0.000 0.850 77 Q CB -0.520 28.373 28.738 0.258 0.000 0.901 77 Q HN 0.385 nan 8.270 nan 0.000 0.422 78 L N -0.661 120.614 121.223 0.086 0.000 2.046 78 L HA -0.091 4.250 4.340 0.002 0.000 0.208 78 L C 2.114 179.026 176.870 0.069 0.000 1.077 78 L CA 1.506 56.414 54.840 0.115 0.000 0.747 78 L CB -0.733 41.453 42.059 0.211 0.000 0.896 78 L HN 0.171 nan 8.230 nan 0.000 0.432 79 V N -0.179 119.744 119.914 0.016 0.000 2.332 79 V HA -0.372 3.749 4.120 0.002 0.000 0.248 79 V C 2.612 178.729 176.094 0.039 0.000 1.055 79 V CA 2.163 64.474 62.300 0.018 0.000 1.038 79 V CB -0.788 31.023 31.823 -0.020 0.000 0.651 79 V HN 0.671 nan 8.190 nan 0.000 0.450 80 Q N -0.038 119.781 119.800 0.032 0.000 2.061 80 Q HA -0.281 4.060 4.340 0.002 0.000 0.204 80 Q C 2.252 178.309 176.000 0.094 0.000 0.984 80 Q CA 2.234 58.089 55.803 0.087 0.000 0.846 80 Q CB -0.140 28.690 28.738 0.153 0.000 0.902 80 Q HN 0.732 nan 8.270 nan 0.000 0.421 81 E N -0.724 119.531 120.200 0.093 0.000 2.160 81 E HA -0.186 4.165 4.350 0.002 0.000 0.195 81 E C 1.711 178.353 176.600 0.070 0.000 0.991 81 E CA 1.200 57.651 56.400 0.084 0.000 0.810 81 E CB 0.003 29.754 29.700 0.084 0.000 0.742 81 E HN 0.400 nan 8.360 nan 0.000 0.466 82 C N 0.284 119.624 119.300 0.067 0.000 2.613 82 C HA 0.264 4.725 4.460 0.002 0.000 0.273 82 C C 1.466 176.487 174.990 0.052 0.000 1.304 82 C CA 0.306 59.357 59.018 0.056 0.000 1.702 82 C CB -1.051 26.722 27.740 0.055 0.000 1.792 82 C HN 0.667 nan 8.230 nan 0.000 0.588 83 G N 0.943 109.783 108.800 0.068 0.000 2.160 83 G HA2 -0.234 3.727 3.960 0.002 0.000 0.244 83 G HA3 -0.234 3.727 3.960 0.002 0.000 0.244 83 G C -0.275 174.674 174.900 0.083 0.000 1.022 83 G CA -0.030 45.118 45.100 0.080 0.000 0.741 83 G HN 0.530 nan 8.290 nan 0.000 0.508 84 L N 0.576 121.851 121.223 0.087 0.000 2.342 84 L HA 0.739 5.080 4.340 0.002 0.000 0.271 84 L C 1.186 178.138 176.870 0.137 0.000 1.008 84 L CA -0.532 54.372 54.840 0.107 0.000 0.818 84 L CB 2.017 44.131 42.059 0.092 0.000 1.296 84 L HN 0.345 nan 8.230 nan 0.000 0.427 85 T N -0.285 114.383 114.554 0.190 0.000 2.824 85 T HA 0.649 5.000 4.350 0.002 0.000 0.277 85 T C -0.649 174.158 174.700 0.179 0.000 0.975 85 T CA -0.669 61.546 62.100 0.192 0.000 0.966 85 T CB 1.685 70.702 68.868 0.249 0.000 1.054 85 T HN 0.318 nan 8.240 nan 0.000 0.533 86 L N 0.349 121.644 121.223 0.121 0.000 2.408 86 L HA 0.440 4.781 4.340 0.002 0.000 0.268 86 L C -1.011 175.861 176.870 0.004 0.000 0.986 86 L CA -0.513 54.367 54.840 0.067 0.000 0.820 86 L CB 2.235 44.315 42.059 0.035 0.000 1.303 86 L HN 0.783 nan 8.230 nan 0.000 0.411 87 Q N 4.128 123.899 119.800 -0.049 0.000 2.368 87 Q HA 0.716 5.058 4.340 0.002 0.000 0.256 87 Q C -0.677 175.264 176.000 -0.098 0.000 0.980 87 Q CA -0.552 55.178 55.803 -0.121 0.000 0.887 87 Q CB 1.638 30.255 28.738 -0.202 0.000 1.221 87 Q HN 0.765 nan 8.270 nan 0.000 0.458 88 A N 4.345 127.088 122.820 -0.129 0.000 2.260 88 A HA 0.526 4.847 4.320 0.002 0.000 0.314 88 A C -0.341 177.080 177.584 -0.273 0.000 1.257 88 A CA -0.610 51.321 52.037 -0.176 0.000 0.871 88 A CB 0.288 19.177 19.000 -0.185 0.000 1.166 88 A HN 0.773 nan 8.150 nan 0.000 0.522 89 I N 3.479 123.885 120.570 -0.274 0.000 2.342 89 I HA 0.172 4.344 4.170 0.002 0.000 0.291 89 I C 0.055 175.932 176.117 -0.401 0.000 1.010 89 I CA -0.373 60.747 61.300 -0.300 0.000 1.308 89 I CB 1.306 39.145 38.000 -0.269 0.000 1.400 89 I HN 0.503 nan 8.210 nan 0.000 0.488 90 M N 5.250 124.609 119.600 -0.402 0.000 2.557 90 M HA 0.139 4.620 4.480 0.002 0.000 0.328 90 M C -0.131 175.694 176.300 -0.791 0.000 1.423 90 M CA 0.331 55.292 55.300 -0.564 0.000 1.418 90 M CB -0.428 31.942 32.600 -0.382 0.000 1.381 90 M HN 0.418 nan 8.290 nan 0.000 0.467 91 S N 3.582 118.838 115.700 -0.741 0.000 2.592 91 S HA 0.350 4.821 4.470 0.002 0.000 0.305 91 S C 0.239 174.606 174.600 -0.388 0.000 1.118 91 S CA -0.463 57.416 58.200 -0.535 0.000 1.075 91 S CB -0.379 62.243 63.200 -0.963 0.000 1.107 91 S HN 0.403 nan 8.310 nan 0.000 0.503 92 F N 3.768 123.766 119.950 0.079 0.000 2.777 92 F HA 0.197 4.725 4.527 0.002 0.000 0.291 92 F C 1.433 177.559 175.800 0.543 0.000 1.187 92 F CA -0.469 57.602 58.000 0.118 0.000 1.406 92 F CB -0.335 38.390 39.000 -0.457 0.000 0.982 92 F HN 0.566 nan 8.300 nan 0.000 0.509 93 H N -1.759 117.658 119.070 0.578 0.000 2.949 93 H HA 0.360 4.918 4.556 0.003 0.000 0.356 93 H C -0.930 174.688 175.328 0.483 0.000 1.212 93 H CA -1.233 55.149 56.048 0.557 0.000 1.136 93 H CB 0.954 30.976 29.762 0.433 0.000 1.869 93 H HN 0.139 nan 8.280 nan 0.000 0.556 94 Q N 0.856 120.872 119.800 0.360 0.000 2.314 94 Q HA 0.293 4.634 4.340 0.002 0.000 0.258 94 Q C -0.806 175.206 176.000 0.021 0.000 0.954 94 Q CA -0.465 55.396 55.803 0.097 0.000 0.890 94 Q CB 0.787 29.570 28.738 0.075 0.000 1.210 94 Q HN 0.583 nan 8.270 nan 0.000 0.410 95 C N 4.628 123.676 119.300 -0.420 0.000 2.369 95 C HA 0.759 5.220 4.460 0.002 0.000 0.358 95 C C 1.030 175.863 174.990 -0.261 0.000 1.274 95 C CA 1.004 59.711 59.018 -0.519 0.000 1.935 95 C CB -0.853 26.077 27.740 -1.350 0.000 2.431 95 C HN 1.113 nan 8.230 nan 0.000 0.545 96 G N 3.967 112.699 108.800 -0.114 0.000 2.547 96 G HA2 0.269 4.230 3.960 0.002 0.000 0.271 96 G HA3 0.269 4.230 3.960 0.002 0.000 0.271 96 G C 1.013 175.874 174.900 -0.064 0.000 1.209 96 G CA 0.836 45.889 45.100 -0.079 0.000 0.959 96 G HN 2.576 nan 8.290 nan 0.000 0.563 97 G N -1.342 107.417 108.800 -0.068 0.000 2.195 97 G HA2 -0.264 3.697 3.960 0.002 0.000 0.246 97 G HA3 -0.264 3.697 3.960 0.002 0.000 0.246 97 G C 0.256 175.131 174.900 -0.042 0.000 0.984 97 G CA 1.220 46.285 45.100 -0.059 0.000 0.633 97 G HN 1.393 nan 8.290 nan 0.000 0.525 98 N N -0.314 118.367 118.700 -0.032 0.000 2.493 98 N HA 0.491 5.232 4.740 0.002 0.000 0.275 98 N C 0.422 175.919 175.510 -0.022 0.000 1.186 98 N CA -0.563 52.474 53.050 -0.022 0.000 0.978 98 N CB 1.666 40.148 38.487 -0.009 0.000 1.184 98 N HN 0.054 nan 8.380 nan 0.000 0.487 99 V N 1.457 121.361 119.914 -0.018 0.000 2.584 99 V HA 0.066 4.187 4.120 0.002 0.000 0.303 99 V C 1.453 177.539 176.094 -0.014 0.000 1.035 99 V CA 1.510 63.800 62.300 -0.016 0.000 1.172 99 V CB -0.098 31.717 31.823 -0.014 0.000 0.896 99 V HN 1.095 nan 8.190 nan 0.000 0.486 100 G N 3.773 112.563 108.800 -0.016 0.000 2.253 100 G HA2 -0.207 3.754 3.960 0.002 0.000 0.251 100 G HA3 -0.207 3.754 3.960 0.002 0.000 0.251 100 G C -0.002 174.888 174.900 -0.015 0.000 0.998 100 G CA 0.080 45.172 45.100 -0.014 0.000 0.621 100 G HN 0.683 nan 8.290 nan 0.000 0.524 101 D N -0.005 120.384 120.400 -0.019 0.000 2.424 101 D HA 0.425 5.066 4.640 0.002 0.000 0.244 101 D C 1.635 177.918 176.300 -0.029 0.000 1.134 101 D CA -0.064 53.922 54.000 -0.023 0.000 0.881 101 D CB 0.985 41.767 40.800 -0.031 0.000 1.191 101 D HN 0.220 nan 8.370 nan 0.000 0.445 102 I N 1.062 121.617 120.570 -0.025 0.000 2.731 102 I HA -0.075 4.096 4.170 0.002 0.000 0.260 102 I C 0.599 176.692 176.117 -0.041 0.000 1.138 102 I CA 0.486 61.770 61.300 -0.026 0.000 1.461 102 I CB 0.396 38.389 38.000 -0.013 0.000 1.128 102 I HN 0.098 nan 8.210 nan 0.000 0.438 103 V N 3.273 123.156 119.914 -0.052 0.000 2.318 103 V HA 0.292 4.413 4.120 0.002 0.000 0.271 103 V C -0.683 175.320 176.094 -0.151 0.000 1.030 103 V CA -0.524 61.722 62.300 -0.090 0.000 0.844 103 V CB 0.434 32.214 31.823 -0.071 0.000 1.015 103 V HN 0.248 nan 8.190 nan 0.000 0.460 104 N N 6.209 124.812 118.700 -0.161 0.000 2.524 104 N HA 0.555 5.296 4.740 0.002 0.000 0.261 104 N C -0.873 174.500 175.510 -0.227 0.000 0.998 104 N CA -0.220 52.723 53.050 -0.177 0.000 0.915 104 N CB 2.432 40.850 38.487 -0.113 0.000 1.187 104 N HN 0.545 nan 8.380 nan 0.000 0.507 105 I N 2.774 123.143 120.570 -0.335 0.000 2.623 105 I HA 0.280 4.451 4.170 0.002 0.000 0.275 105 I C -2.425 173.518 176.117 -0.289 0.000 1.108 105 I CA -1.824 59.256 61.300 -0.367 0.000 1.120 105 I CB 1.731 39.351 38.000 -0.634 0.000 1.249 105 I HN 0.042 nan 8.210 nan 0.000 0.500 106 P HA 0.132 nan 4.420 nan 0.000 0.271 106 P C 0.217 177.414 177.300 -0.171 0.000 1.233 106 P CA -0.232 62.779 63.100 -0.148 0.000 0.789 106 P CB 0.561 32.184 31.700 -0.128 0.000 0.951 107 I N -1.650 118.823 120.570 -0.162 0.000 3.112 107 I HA 0.241 4.412 4.170 0.002 0.000 0.284 107 I C -2.276 173.517 176.117 -0.540 0.000 1.227 107 I CA -2.130 58.950 61.300 -0.366 0.000 1.369 107 I CB -0.714 37.118 38.000 -0.280 0.000 1.376 107 I HN 0.127 nan 8.210 nan 0.000 0.608 108 P HA -0.035 nan 4.420 nan 0.000 0.264 108 P C -0.127 176.842 177.300 -0.552 0.000 1.183 108 P CA 0.211 62.870 63.100 -0.735 0.000 0.763 108 P CB 0.599 31.649 31.700 -1.082 0.000 0.807 109 Q N 4.397 124.052 119.800 -0.243 0.000 2.170 109 Q HA -0.160 4.181 4.340 0.002 0.000 0.203 109 Q C 1.603 177.589 176.000 -0.023 0.000 0.976 109 Q CA 1.850 57.595 55.803 -0.096 0.000 0.858 109 Q CB -0.644 28.093 28.738 -0.002 0.000 0.907 109 Q HN 0.680 nan 8.270 nan 0.000 0.433 110 W N -1.070 120.226 121.300 -0.006 0.000 2.374 110 W HA -0.079 4.581 4.660 -0.000 0.000 0.288 110 W C 1.206 177.793 176.519 0.113 0.000 1.218 110 W CA 0.961 58.349 57.345 0.071 0.000 1.245 110 W CB -0.832 28.678 29.460 0.082 0.000 1.126 110 W HN 0.001 nan 8.180 nan 0.000 0.545 111 V N 2.381 121.952 119.914 -0.571 0.000 2.323 111 V HA -0.281 3.840 4.120 0.002 0.000 0.244 111 V C 2.768 178.829 176.094 -0.055 0.000 1.041 111 V CA 1.678 63.731 62.300 -0.412 0.000 1.025 111 V CB -0.967 30.381 31.823 -0.790 0.000 0.656 111 V HN 0.109 nan 8.190 nan 0.000 0.451 112 L N -0.033 121.160 121.223 -0.049 0.000 2.127 112 L HA -0.210 4.131 4.340 0.002 0.000 0.211 112 L C 2.342 179.305 176.870 0.154 0.000 1.089 112 L CA 1.461 56.377 54.840 0.128 0.000 0.757 112 L CB -0.776 41.316 42.059 0.055 0.000 0.899 112 L HN 0.353 nan 8.230 nan 0.000 0.434 113 D N 0.336 120.812 120.400 0.128 0.000 2.117 113 D HA -0.151 4.490 4.640 0.002 0.000 0.197 113 D C 2.272 178.661 176.300 0.148 0.000 0.987 113 D CA 1.292 55.382 54.000 0.150 0.000 0.829 113 D CB -0.085 40.824 40.800 0.182 0.000 0.961 113 D HN 0.325 nan 8.370 nan 0.000 0.460 114 I N 0.877 121.535 120.570 0.146 0.000 2.286 114 I HA -0.151 4.021 4.170 0.002 0.000 0.248 114 I C 2.499 178.657 176.117 0.069 0.000 1.115 114 I CA 1.198 62.546 61.300 0.079 0.000 1.392 114 I CB -0.375 37.665 38.000 0.068 0.000 1.065 114 I HN 0.010 nan 8.210 nan 0.000 0.418 115 G N 0.281 109.147 108.800 0.109 0.000 2.432 115 G HA2 -0.223 3.738 3.960 0.002 0.000 0.219 115 G HA3 -0.223 3.738 3.960 0.002 0.000 0.219 115 G C 1.491 176.601 174.900 0.350 0.000 1.135 115 G CA 0.517 45.698 45.100 0.136 0.000 0.767 115 G HN 0.427 nan 8.290 nan 0.000 0.550 116 E N 0.522 120.895 120.200 0.288 0.000 2.153 116 E HA -0.114 4.237 4.350 0.002 0.000 0.194 116 E C 2.789 179.533 176.600 0.239 0.000 0.988 116 E CA 1.242 57.827 56.400 0.308 0.000 0.811 116 E CB -0.029 29.789 29.700 0.195 0.000 0.746 116 E HN 0.606 nan 8.360 nan 0.000 0.466 117 S N -0.070 115.701 115.700 0.119 0.000 2.478 117 S HA -0.063 4.409 4.470 0.002 0.000 0.222 117 S C 0.757 175.325 174.600 -0.053 0.000 1.008 117 S CA 0.139 58.347 58.200 0.014 0.000 0.928 117 S CB 0.058 63.262 63.200 0.007 0.000 0.781 117 S HN 0.135 nan 8.310 nan 0.000 0.518 118 N N -0.185 118.518 118.700 0.004 0.000 2.675 118 N HA 0.288 5.029 4.740 0.002 0.000 0.254 118 N C -0.147 175.424 175.510 0.103 0.000 1.224 118 N CA -0.421 52.621 53.050 -0.013 0.000 0.777 118 N CB 0.544 39.006 38.487 -0.041 0.000 1.256 118 N HN 0.298 nan 8.380 nan 0.000 0.531 119 H N 0.538 119.658 119.070 0.083 0.000 2.546 119 H HA -0.023 4.534 4.556 0.002 0.000 0.277 119 H C 0.300 175.730 175.328 0.170 0.000 1.004 119 H CA 0.356 56.513 56.048 0.181 0.000 1.231 119 H CB 0.575 30.455 29.762 0.195 0.000 1.382 119 H HN 0.543 nan 8.280 nan 0.000 0.580 120 D N 1.307 121.841 120.400 0.222 0.000 2.349 120 D HA -0.040 4.601 4.640 0.002 0.000 0.224 120 D C 1.858 178.288 176.300 0.218 0.000 1.029 120 D CA 0.329 54.466 54.000 0.228 0.000 0.879 120 D CB 0.184 41.065 40.800 0.135 0.000 0.906 120 D HN 0.646 nan 8.370 nan 0.000 0.528 121 I N -2.831 117.708 120.570 -0.051 0.000 3.444 121 I HA 0.031 4.202 4.170 0.002 0.000 0.287 121 I C -0.253 175.662 176.117 -0.336 0.000 1.302 121 I CA 0.324 61.483 61.300 -0.235 0.000 1.368 121 I CB -0.224 37.563 38.000 -0.355 0.000 1.048 121 I HN -0.333 nan 8.210 nan 0.000 0.487 122 F N 0.380 120.412 119.950 0.137 0.000 2.450 122 F HA 0.499 5.027 4.527 0.001 0.000 0.332 122 F C 0.021 175.921 175.800 0.166 0.000 1.093 122 F CA -1.298 56.770 58.000 0.114 0.000 1.003 122 F CB 0.336 39.424 39.000 0.147 0.000 1.151 122 F HN -0.217 nan 8.300 nan 0.000 0.474 123 Y N 0.951 121.511 120.300 0.433 0.000 2.712 123 Y HA 0.228 4.779 4.550 0.002 0.000 0.333 123 Y C 0.743 176.850 175.900 0.345 0.000 1.225 123 Y CA 0.259 58.582 58.100 0.372 0.000 1.499 123 Y CB -0.058 38.614 38.460 0.353 0.000 1.288 123 Y HN 0.435 nan 8.280 nan 0.000 0.575 124 T N 4.762 119.632 114.554 0.528 0.000 2.886 124 T HA 0.290 4.642 4.350 0.002 0.000 0.292 124 T C -0.363 174.585 174.700 0.413 0.000 1.012 124 T CA -1.236 61.106 62.100 0.402 0.000 0.982 124 T CB 1.043 70.131 68.868 0.366 0.000 1.018 124 T HN 0.625 nan 8.240 nan 0.000 0.451 125 N N 1.679 120.541 118.700 0.270 0.000 2.476 125 N HA 0.284 5.025 4.740 0.002 0.000 0.287 125 N C 1.090 176.462 175.510 -0.230 0.000 1.262 125 N CA -0.982 52.151 53.050 0.139 0.000 0.980 125 N CB 0.731 39.267 38.487 0.081 0.000 1.163 125 N HN 0.532 nan 8.380 nan 0.000 0.592 126 R N -0.470 119.590 120.500 -0.733 0.000 2.096 126 R HA 0.002 4.343 4.340 0.002 0.000 0.235 126 R C 1.195 177.240 176.300 -0.426 0.000 1.127 126 R CA 1.350 56.799 56.100 -1.084 0.000 0.968 126 R CB -0.244 29.421 30.300 -1.058 0.000 0.861 126 R HN 0.646 nan 8.270 nan 0.000 0.440 127 S N -0.902 114.653 115.700 -0.243 0.000 2.555 127 S HA 0.073 4.545 4.470 0.002 0.000 0.230 127 S C 1.112 175.688 174.600 -0.041 0.000 0.978 127 S CA 0.820 58.954 58.200 -0.111 0.000 0.934 127 S CB 0.600 63.768 63.200 -0.053 0.000 0.766 127 S HN 0.721 nan 8.310 nan 0.000 0.533 128 G N 1.075 109.865 108.800 -0.018 0.000 2.176 128 G HA2 -0.227 3.735 3.960 0.002 0.000 0.232 128 G HA3 -0.227 3.735 3.960 0.002 0.000 0.232 128 G C 0.131 175.086 174.900 0.091 0.000 0.986 128 G CA 0.066 45.200 45.100 0.057 0.000 0.643 128 G HN 0.452 nan 8.290 nan 0.000 0.522 129 T N 2.834 117.442 114.554 0.091 0.000 2.870 129 T HA 0.478 4.829 4.350 0.002 0.000 0.300 129 T C 0.532 175.312 174.700 0.133 0.000 0.989 129 T CA -0.090 62.068 62.100 0.096 0.000 1.139 129 T CB 0.842 69.774 68.868 0.106 0.000 0.920 129 T HN 0.266 nan 8.240 nan 0.000 0.537 130 R N 3.540 124.096 120.500 0.094 0.000 2.254 130 R HA 0.292 4.633 4.340 0.002 0.000 0.318 130 R C -0.010 176.294 176.300 0.008 0.000 1.031 130 R CA -0.684 55.486 56.100 0.117 0.000 0.905 130 R CB 0.256 30.613 30.300 0.096 0.000 1.050 130 R HN 0.482 nan 8.270 nan 0.000 0.456 131 N N 2.525 121.284 118.700 0.097 0.000 2.439 131 N HA 0.076 4.817 4.740 0.002 0.000 0.249 131 N C -0.138 175.316 175.510 -0.094 0.000 1.003 131 N CA -0.156 52.920 53.050 0.044 0.000 0.942 131 N CB 0.844 39.442 38.487 0.186 0.000 1.115 131 N HN 0.376 nan 8.380 nan 0.000 0.505 132 K N 2.018 122.217 120.400 -0.336 0.000 2.476 132 K HA 0.001 4.322 4.320 0.002 0.000 0.196 132 K C 0.950 177.519 176.600 -0.051 0.000 1.025 132 K CA 0.129 56.079 56.287 -0.562 0.000 1.138 132 K CB 0.359 32.439 32.500 -0.700 0.000 0.860 132 K HN 0.672 nan 8.250 nan 0.000 0.515 133 E N -0.153 120.117 120.200 0.117 0.000 2.435 133 E HA -0.099 4.252 4.350 0.002 0.000 0.195 133 E C -0.177 176.680 176.600 0.430 0.000 1.029 133 E CA 0.395 56.930 56.400 0.224 0.000 0.865 133 E CB 0.086 29.906 29.700 0.200 0.000 0.833 133 E HN 0.200 nan 8.360 nan 0.000 0.510 134 Y N -0.162 120.324 120.300 0.311 0.000 2.620 134 Y HA 0.306 4.857 4.550 0.001 0.000 0.331 134 Y C -1.733 174.334 175.900 0.278 0.000 1.173 134 Y CA -1.122 57.178 58.100 0.334 0.000 1.076 134 Y CB 1.192 39.845 38.460 0.322 0.000 1.336 134 Y HN -0.119 nan 8.280 nan 0.000 0.459 135 L N 4.059 125.033 121.223 -0.416 0.000 2.331 135 L HA 0.301 4.642 4.340 0.002 0.000 0.278 135 L C 0.719 177.338 176.870 -0.419 0.000 1.106 135 L CA -0.435 54.219 54.840 -0.311 0.000 0.824 135 L CB 1.173 43.025 42.059 -0.344 0.000 1.142 135 L HN 0.761 nan 8.230 nan 0.000 0.443 136 T N 1.582 115.851 114.554 -0.475 0.000 2.946 136 T HA -0.053 4.298 4.350 0.002 0.000 0.312 136 T C 1.249 175.726 174.700 -0.372 0.000 1.066 136 T CA 0.059 61.662 62.100 -0.828 0.000 1.138 136 T CB 0.899 69.521 68.868 -0.410 0.000 1.014 136 T HN 0.477 nan 8.240 nan 0.000 0.544 137 V N 5.077 124.816 119.914 -0.292 0.000 2.439 137 V HA -0.101 4.020 4.120 0.002 0.000 0.253 137 V C 2.361 178.437 176.094 -0.030 0.000 1.074 137 V CA 2.850 65.063 62.300 -0.145 0.000 1.076 137 V CB -1.249 30.428 31.823 -0.244 0.000 0.664 137 V HN 1.100 nan 8.190 nan 0.000 0.461 138 G N -0.426 108.380 108.800 0.011 0.000 2.479 138 G HA2 -0.193 3.768 3.960 0.002 0.000 0.220 138 G HA3 -0.193 3.768 3.960 0.002 0.000 0.220 138 G C 1.328 176.131 174.900 -0.161 0.000 1.115 138 G CA 1.383 46.520 45.100 0.063 0.000 0.757 138 G HN 1.095 nan 8.290 nan 0.000 0.560 139 V N -2.764 117.012 119.914 -0.230 0.000 3.376 139 V HA 0.265 4.386 4.120 0.002 0.000 0.313 139 V C 1.339 177.358 176.094 -0.126 0.000 1.393 139 V CA 0.339 62.455 62.300 -0.307 0.000 1.125 139 V CB 0.355 32.011 31.823 -0.278 0.000 1.037 139 V HN -0.061 nan 8.190 nan 0.000 0.440 140 D N 2.994 123.350 120.400 -0.073 0.000 2.149 140 D HA -0.177 4.464 4.640 0.002 0.000 0.194 140 D C 1.214 177.472 176.300 -0.069 0.000 1.001 140 D CA 2.319 56.294 54.000 -0.041 0.000 0.849 140 D CB -0.180 40.661 40.800 0.068 0.000 0.939 140 D HN 0.727 nan 8.370 nan 0.000 0.449 141 N N -0.083 118.585 118.700 -0.053 0.000 2.351 141 N HA 0.071 4.812 4.740 0.002 0.000 0.254 141 N C -0.793 174.685 175.510 -0.053 0.000 1.241 141 N CA -0.169 52.857 53.050 -0.040 0.000 0.883 141 N CB 1.049 39.530 38.487 -0.011 0.000 1.202 141 N HN -0.073 nan 8.380 nan 0.000 0.512 142 E N 1.958 122.099 120.200 -0.099 0.000 2.115 142 E HA 0.154 4.505 4.350 0.002 0.000 0.282 142 E C -2.282 174.249 176.600 -0.115 0.000 0.987 142 E CA -1.869 54.444 56.400 -0.145 0.000 0.797 142 E CB 1.557 31.056 29.700 -0.334 0.000 1.086 142 E HN 0.136 nan 8.360 nan 0.000 0.397 143 P HA 0.146 nan 4.420 nan 0.000 0.220 143 P C 0.567 177.796 177.300 -0.119 0.000 1.806 143 P CA 0.093 63.163 63.100 -0.050 0.000 0.976 143 P CB -0.656 31.032 31.700 -0.021 0.000 1.952 144 I N -4.535 115.857 120.570 -0.297 0.000 4.082 144 I HA 0.352 4.523 4.170 0.002 0.000 0.337 144 I C -0.351 175.368 176.117 -0.663 0.000 1.352 144 I CA -0.376 60.628 61.300 -0.495 0.000 1.097 144 I CB -0.138 37.486 38.000 -0.627 0.000 1.048 144 I HN -0.256 nan 8.210 nan 0.000 0.393 145 F N 3.678 123.604 119.950 -0.039 0.000 2.344 145 F HA 0.463 4.991 4.527 0.001 0.000 0.344 145 F C 0.386 176.247 175.800 0.101 0.000 1.140 145 F CA -0.823 57.200 58.000 0.038 0.000 1.256 145 F CB -0.548 38.547 39.000 0.159 0.000 1.573 145 F HN 0.133 nan 8.300 nan 0.000 0.547 146 H N 1.007 120.187 119.070 0.183 0.000 2.626 146 H HA -0.209 4.348 4.556 0.002 0.000 0.317 146 H C 1.552 176.918 175.328 0.063 0.000 1.140 146 H CA 0.862 56.963 56.048 0.088 0.000 1.134 146 H CB -1.177 28.610 29.762 0.042 0.000 1.486 146 H HN 0.955 nan 8.280 nan 0.000 0.417 147 G N -0.568 108.292 108.800 0.101 0.000 2.241 147 G HA2 -0.315 3.646 3.960 0.002 0.000 0.244 147 G HA3 -0.315 3.646 3.960 0.002 0.000 0.244 147 G C 0.508 175.457 174.900 0.082 0.000 0.998 147 G CA 0.376 45.520 45.100 0.072 0.000 0.621 147 G HN 0.545 nan 8.290 nan 0.000 0.519 148 R N 1.254 121.842 120.500 0.147 0.000 2.536 148 R HA 0.572 4.913 4.340 0.002 0.000 0.279 148 R C 0.992 177.401 176.300 0.183 0.000 1.001 148 R CA 0.216 56.403 56.100 0.146 0.000 1.027 148 R CB 0.909 31.315 30.300 0.177 0.000 1.096 148 R HN 0.390 nan 8.270 nan 0.000 0.502 149 T N -1.498 113.107 114.554 0.086 0.000 2.816 149 T HA 0.252 4.603 4.350 0.002 0.000 0.282 149 T C 1.366 176.035 174.700 -0.052 0.000 0.993 149 T CA -0.260 61.882 62.100 0.070 0.000 0.994 149 T CB 1.420 70.271 68.868 -0.029 0.000 1.025 149 T HN 0.599 nan 8.240 nan 0.000 0.529 150 A N 0.665 123.379 122.820 -0.176 0.000 1.902 150 A HA 0.048 4.369 4.320 0.002 0.000 0.217 150 A C 2.358 179.286 177.584 -1.094 0.000 1.181 150 A CA 1.276 52.863 52.037 -0.749 0.000 0.623 150 A CB -1.064 17.531 19.000 -0.675 0.000 0.818 150 A HN 0.873 nan 8.150 nan 0.000 0.443 151 I N -0.499 119.707 120.570 -0.606 0.000 2.286 151 I HA -0.263 3.908 4.170 0.002 0.000 0.248 151 I C 2.465 178.371 176.117 -0.352 0.000 1.115 151 I CA 1.564 62.598 61.300 -0.443 0.000 1.392 151 I CB -0.433 37.467 38.000 -0.168 0.000 1.065 151 I HN 0.457 nan 8.210 nan 0.000 0.418 152 E N 0.921 120.973 120.200 -0.246 0.000 2.077 152 E HA -0.196 4.155 4.350 0.002 0.000 0.193 152 E C 2.283 178.808 176.600 -0.125 0.000 0.989 152 E CA 1.177 57.506 56.400 -0.118 0.000 0.800 152 E CB -0.044 29.632 29.700 -0.040 0.000 0.746 152 E HN 0.477 nan 8.360 nan 0.000 0.452 153 I N 0.514 120.923 120.570 -0.268 0.000 2.163 153 I HA -0.311 3.860 4.170 0.002 0.000 0.243 153 I C 2.091 178.070 176.117 -0.229 0.000 1.085 153 I CA 1.225 62.401 61.300 -0.207 0.000 1.347 153 I CB -0.368 37.397 38.000 -0.392 0.000 1.044 153 I HN 0.145 nan 8.210 nan 0.000 0.408 154 Y N 0.127 120.098 120.300 -0.549 0.000 2.200 154 Y HA -0.192 4.359 4.550 0.001 0.000 0.290 154 Y C 2.994 178.800 175.900 -0.157 0.000 1.137 154 Y CA 1.028 58.657 58.100 -0.786 0.000 1.163 154 Y CB -1.402 36.403 38.460 -1.092 0.000 0.988 154 Y HN 0.121 nan 8.280 nan 0.000 0.518 155 S N -0.019 115.698 115.700 0.028 0.000 2.348 155 S HA -0.187 4.284 4.470 0.002 0.000 0.221 155 S C 1.756 176.428 174.600 0.120 0.000 1.033 155 S CA 1.735 59.977 58.200 0.069 0.000 1.010 155 S CB -0.390 62.820 63.200 0.017 0.000 0.891 155 S HN 0.417 nan 8.310 nan 0.000 0.442 156 D N -0.349 120.143 120.400 0.153 0.000 2.123 156 D HA -0.111 4.530 4.640 0.002 0.000 0.196 156 D C 1.598 178.059 176.300 0.268 0.000 0.992 156 D CA 1.258 55.392 54.000 0.224 0.000 0.833 156 D CB -0.542 40.444 40.800 0.308 0.000 0.954 156 D HN 0.628 nan 8.370 nan 0.000 0.455 157 Y N 0.806 121.245 120.300 0.230 0.000 2.145 157 Y HA -0.169 4.381 4.550 0.001 0.000 0.286 157 Y C 2.442 178.458 175.900 0.193 0.000 1.145 157 Y CA 1.502 59.745 58.100 0.238 0.000 1.148 157 Y CB -0.135 38.621 38.460 0.494 0.000 0.981 157 Y HN -0.140 nan 8.280 nan 0.000 0.507 158 M N -0.053 119.789 119.600 0.402 0.000 2.117 158 M HA -0.237 4.244 4.480 0.002 0.000 0.262 158 M C 2.078 178.287 176.300 -0.153 0.000 1.065 158 M CA 1.812 57.224 55.300 0.187 0.000 1.114 158 M CB -0.292 32.454 32.600 0.244 0.000 1.361 158 M HN 0.165 nan 8.290 nan 0.000 0.408 159 K N -0.468 119.859 120.400 -0.122 0.000 2.057 159 K HA -0.128 4.193 4.320 0.002 0.000 0.207 159 K C 2.258 178.744 176.600 -0.190 0.000 1.049 159 K CA 1.595 57.766 56.287 -0.193 0.000 0.931 159 K CB -0.292 32.158 32.500 -0.083 0.000 0.714 159 K HN 0.182 nan 8.250 nan 0.000 0.440 160 S N 0.541 116.146 115.700 -0.159 0.000 2.368 160 S HA -0.151 4.320 4.470 0.002 0.000 0.224 160 S C 1.749 176.082 174.600 -0.445 0.000 1.029 160 S CA 0.868 58.952 58.200 -0.192 0.000 0.988 160 S CB -0.298 62.706 63.200 -0.326 0.000 0.838 160 S HN 0.336 nan 8.310 nan 0.000 0.462 161 F N 3.114 122.624 119.950 -0.733 0.000 2.095 161 F HA -0.068 4.459 4.527 0.001 0.000 0.298 161 F C 2.585 178.027 175.800 -0.596 0.000 1.104 161 F CA 2.009 59.349 58.000 -1.101 0.000 1.232 161 F CB -0.425 38.138 39.000 -0.729 0.000 0.987 161 F HN 0.113 nan 8.300 nan 0.000 0.475 162 R N 0.981 121.319 120.500 -0.270 0.000 2.091 162 R HA -0.190 4.151 4.340 0.002 0.000 0.238 162 R C 1.998 178.132 176.300 -0.278 0.000 1.136 162 R CA 2.321 58.275 56.100 -0.242 0.000 0.959 162 R CB -0.640 29.370 30.300 -0.484 0.000 0.856 162 R HN 0.470 nan 8.270 nan 0.000 0.437 163 E N -0.160 119.867 120.200 -0.289 0.000 2.046 163 E HA -0.074 4.277 4.350 0.002 0.000 0.190 163 E C 1.857 178.301 176.600 -0.260 0.000 0.982 163 E CA 0.876 57.148 56.400 -0.215 0.000 0.800 163 E CB -0.102 29.513 29.700 -0.142 0.000 0.756 163 E HN 0.417 nan 8.360 nan 0.000 0.449 164 N N 0.093 118.555 118.700 -0.397 0.000 2.396 164 N HA -0.044 4.698 4.740 0.002 0.000 0.180 164 N C 0.885 176.153 175.510 -0.403 0.000 1.028 164 N CA 0.764 53.581 53.050 -0.387 0.000 0.893 164 N CB 0.233 38.408 38.487 -0.520 0.000 0.967 164 N HN 0.161 nan 8.380 nan 0.000 0.440 165 M N 0.310 119.584 119.600 -0.543 0.000 2.560 165 M HA 0.139 4.621 4.480 0.002 0.000 0.297 165 M C 1.577 177.748 176.300 -0.216 0.000 1.201 165 M CA 0.034 55.106 55.300 -0.381 0.000 0.973 165 M CB -0.531 31.596 32.600 -0.788 0.000 1.401 165 M HN -0.018 nan 8.290 nan 0.000 0.497 166 S N 1.075 116.648 115.700 -0.211 0.000 2.399 166 S HA -0.176 4.295 4.470 0.002 0.000 0.231 166 S C 1.409 175.935 174.600 -0.122 0.000 1.022 166 S CA 1.642 59.761 58.200 -0.133 0.000 0.983 166 S CB -0.471 62.657 63.200 -0.121 0.000 0.803 166 S HN 0.538 nan 8.310 nan 0.000 0.480 167 D N 1.672 121.943 120.400 -0.216 0.000 2.097 167 D HA -0.145 4.496 4.640 0.002 0.000 0.195 167 D C 1.580 177.747 176.300 -0.222 0.000 0.989 167 D CA 0.973 54.811 54.000 -0.269 0.000 0.827 167 D CB -1.006 39.540 40.800 -0.423 0.000 0.966 167 D HN 0.464 nan 8.370 nan 0.000 0.456 168 F N 0.773 120.686 119.950 -0.061 0.000 2.171 168 F HA 0.033 4.561 4.527 0.001 0.000 0.300 168 F C 2.597 178.387 175.800 -0.016 0.000 1.090 168 F CA 0.513 58.491 58.000 -0.036 0.000 1.293 168 F CB -0.753 38.215 39.000 -0.054 0.000 1.013 168 F HN -0.071 nan 8.300 nan 0.000 0.486 169 L N -0.343 120.962 121.223 0.137 0.000 2.017 169 L HA -0.198 4.143 4.340 0.002 0.000 0.208 169 L C 2.534 179.449 176.870 0.074 0.000 1.073 169 L CA 1.599 56.503 54.840 0.107 0.000 0.745 169 L CB -0.573 41.547 42.059 0.101 0.000 0.894 169 L HN 0.051 nan 8.230 nan 0.000 0.432 170 E N 0.200 120.420 120.200 0.034 0.000 2.204 170 E HA -0.178 4.173 4.350 0.002 0.000 0.194 170 E C 2.116 178.733 176.600 0.028 0.000 0.989 170 E CA 1.351 57.763 56.400 0.020 0.000 0.824 170 E CB -0.122 29.572 29.700 -0.010 0.000 0.756 170 E HN 0.424 nan 8.360 nan 0.000 0.477 171 S N -1.247 114.478 115.700 0.041 0.000 2.561 171 S HA 0.145 4.616 4.470 0.002 0.000 0.225 171 S C 1.663 176.308 174.600 0.076 0.000 0.977 171 S CA 0.615 58.849 58.200 0.056 0.000 0.926 171 S CB -0.301 62.944 63.200 0.074 0.000 0.769 171 S HN 0.565 nan 8.310 nan 0.000 0.533 172 G N 0.663 109.513 108.800 0.083 0.000 2.159 172 G HA2 -0.267 3.695 3.960 0.002 0.000 0.256 172 G HA3 -0.267 3.695 3.960 0.002 0.000 0.256 172 G C 0.458 175.422 174.900 0.107 0.000 0.977 172 G CA 0.360 45.511 45.100 0.085 0.000 0.652 172 G HN 0.624 nan 8.290 nan 0.000 0.531 173 L N 0.429 121.733 121.223 0.135 0.000 2.083 173 L HA 0.325 4.666 4.340 0.002 0.000 0.209 173 L C 1.472 178.405 176.870 0.105 0.000 1.083 173 L CA 1.569 56.487 54.840 0.131 0.000 0.752 173 L CB -0.025 42.127 42.059 0.155 0.000 0.899 173 L HN 0.414 nan 8.230 nan 0.000 0.433 174 I N 0.341 120.972 120.570 0.101 0.000 2.297 174 I HA 0.047 4.218 4.170 0.002 0.000 0.291 174 I C 1.172 177.322 176.117 0.055 0.000 1.033 174 I CA -0.109 61.236 61.300 0.074 0.000 1.253 174 I CB 1.331 39.389 38.000 0.098 0.000 1.396 174 I HN 0.157 nan 8.210 nan 0.000 0.476 175 I N 4.959 125.555 120.570 0.044 0.000 2.703 175 I HA 0.015 4.186 4.170 0.002 0.000 0.259 175 I C 0.185 176.310 176.117 0.014 0.000 1.151 175 I CA 1.306 62.641 61.300 0.058 0.000 1.470 175 I CB -0.027 38.036 38.000 0.105 0.000 1.112 175 I HN 0.769 nan 8.210 nan 0.000 0.437 176 D N -0.060 120.305 120.400 -0.058 0.000 2.655 176 D HA 0.310 4.951 4.640 0.002 0.000 0.229 176 D C -0.935 175.252 176.300 -0.188 0.000 1.229 176 D CA -0.557 53.382 54.000 -0.103 0.000 0.807 176 D CB 1.274 42.038 40.800 -0.061 0.000 1.514 176 D HN -0.156 nan 8.370 nan 0.000 0.444 177 I N 1.332 121.736 120.570 -0.277 0.000 2.328 177 I HA 0.272 4.443 4.170 0.002 0.000 0.287 177 I C 0.024 175.986 176.117 -0.259 0.000 1.012 177 I CA -0.468 60.601 61.300 -0.384 0.000 1.195 177 I CB 0.767 38.323 38.000 -0.741 0.000 1.350 177 I HN 0.636 nan 8.210 nan 0.000 0.464 178 E N 6.123 126.191 120.200 -0.219 0.000 2.130 178 E HA 0.326 4.677 4.350 0.002 0.000 0.284 178 E C -1.044 175.459 176.600 -0.161 0.000 1.018 178 E CA -0.489 55.816 56.400 -0.159 0.000 0.817 178 E CB 1.217 30.837 29.700 -0.133 0.000 1.078 178 E HN 0.361 nan 8.360 nan 0.000 0.396 179 V N 4.827 124.670 119.914 -0.118 0.000 2.389 179 V HA 0.255 4.376 4.120 0.002 0.000 0.264 179 V C 0.927 176.979 176.094 -0.069 0.000 1.049 179 V CA -0.319 61.935 62.300 -0.076 0.000 0.932 179 V CB 0.970 32.762 31.823 -0.053 0.000 1.011 179 V HN 0.785 nan 8.190 nan 0.000 0.475 180 G N 4.383 113.147 108.800 -0.059 0.000 2.398 180 G HA2 0.394 4.355 3.960 0.002 0.000 0.246 180 G HA3 0.394 4.355 3.960 0.002 0.000 0.246 180 G C 0.226 175.134 174.900 0.012 0.000 1.289 180 G CA -0.249 44.837 45.100 -0.024 0.000 0.869 180 G HN 0.755 nan 8.290 nan 0.000 0.543 181 L N 2.061 123.232 121.223 -0.087 0.000 3.298 181 L HA 0.441 4.782 4.340 0.002 0.000 0.296 181 L C 1.062 177.758 176.870 -0.291 0.000 1.237 181 L CA 0.283 55.088 54.840 -0.058 0.000 1.038 181 L CB 0.194 42.224 42.059 -0.049 0.000 1.423 181 L HN 0.854 nan 8.230 nan 0.000 0.605 182 G N -0.490 107.823 108.800 -0.812 0.000 2.335 182 G HA2 0.194 4.155 3.960 0.002 0.000 0.291 182 G HA3 0.194 4.155 3.960 0.002 0.000 0.291 182 G C -3.163 171.231 174.900 -0.845 0.000 1.261 182 G CA -0.670 43.619 45.100 -1.352 0.000 0.871 182 G HN -0.326 nan 8.290 nan 0.000 0.491 183 P HA 0.347 nan 4.420 nan 0.000 0.264 183 P C 0.707 177.798 177.300 -0.348 0.000 1.183 183 P CA 1.775 64.740 63.100 -0.225 0.000 0.763 183 P CB 1.069 32.673 31.700 -0.161 0.000 0.807 184 A N 3.182 125.785 122.820 -0.361 0.000 2.816 184 A HA -0.116 4.205 4.320 0.002 0.000 0.270 184 A C 1.532 178.702 177.584 -0.689 0.000 1.413 184 A CA 1.745 53.560 52.037 -0.369 0.000 0.866 184 A CB -2.513 16.418 19.000 -0.115 0.000 1.032 184 A HN 1.154 nan 8.150 nan 0.000 0.642 185 G N -2.132 105.926 108.800 -1.238 0.000 2.184 185 G HA2 -0.279 3.682 3.960 0.002 0.000 0.264 185 G HA3 -0.279 3.682 3.960 0.002 0.000 0.264 185 G C -0.129 174.583 174.900 -0.314 0.000 0.975 185 G CA 1.032 45.747 45.100 -0.641 0.000 0.642 185 G HN 1.234 nan 8.290 nan 0.000 0.536 186 E N -0.506 119.524 120.200 -0.284 0.000 2.277 186 E HA 0.500 4.851 4.350 0.002 0.000 0.274 186 E C -0.033 176.485 176.600 -0.138 0.000 1.022 186 E CA -1.042 55.279 56.400 -0.131 0.000 0.853 186 E CB 1.604 31.272 29.700 -0.053 0.000 1.086 186 E HN 0.148 nan 8.360 nan 0.000 0.397 187 L N 4.789 125.998 121.223 -0.023 0.000 2.448 187 L HA 0.121 4.462 4.340 0.002 0.000 0.278 187 L C -0.281 176.568 176.870 -0.036 0.000 1.201 187 L CA 0.806 55.639 54.840 -0.012 0.000 1.036 187 L CB -1.116 40.984 42.059 0.068 0.000 1.325 187 L HN 0.553 nan 8.230 nan 0.000 0.441 188 R N 1.895 122.244 120.500 -0.252 0.000 2.752 188 R HA 0.380 4.721 4.340 0.002 0.000 0.277 188 R C -1.478 174.493 176.300 -0.548 0.000 1.024 188 R CA -1.010 54.846 56.100 -0.408 0.000 0.866 188 R CB 0.440 30.578 30.300 -0.270 0.000 1.278 188 R HN 0.092 nan 8.270 nan 0.000 0.473 189 Y N 0.450 120.478 120.300 -0.452 0.000 2.316 189 Y HA 0.360 4.911 4.550 0.002 0.000 0.324 189 Y C -1.631 174.048 175.900 -0.368 0.000 1.267 189 Y CA -2.204 55.561 58.100 -0.557 0.000 1.311 189 Y CB 0.961 39.154 38.460 -0.445 0.000 1.267 189 Y HN 0.397 nan 8.280 nan 0.000 0.516 190 P HA 0.048 nan 4.420 nan 0.000 0.225 190 P C 0.030 177.303 177.300 -0.045 0.000 1.813 190 P CA 0.021 63.035 63.100 -0.143 0.000 1.013 190 P CB -0.091 31.587 31.700 -0.037 0.000 1.961 191 S N 0.161 115.870 115.700 0.016 0.000 2.527 191 S HA -0.075 4.396 4.470 0.002 0.000 0.222 191 S C 0.666 175.385 174.600 0.198 0.000 0.985 191 S CA 0.053 58.354 58.200 0.168 0.000 0.921 191 S CB -0.934 62.368 63.200 0.171 0.000 0.772 191 S HN 0.405 nan 8.310 nan 0.000 0.529 192 Y N -0.276 119.873 120.300 -0.253 0.000 2.501 192 Y HA 0.600 5.152 4.550 0.002 0.000 0.331 192 Y C -3.262 172.308 175.900 -0.551 0.000 0.950 192 Y CA -3.833 53.812 58.100 -0.759 0.000 1.120 192 Y CB -0.360 37.176 38.460 -1.540 0.000 1.154 192 Y HN -0.010 nan 8.280 nan 0.000 0.630 193 P HA 0.089 nan 4.420 nan 0.000 0.282 193 P C 0.401 177.650 177.300 -0.085 0.000 1.262 193 P CA 0.098 63.049 63.100 -0.248 0.000 0.773 193 P CB 2.187 33.754 31.700 -0.222 0.000 0.879 194 Q N 3.278 123.101 119.800 0.038 0.000 2.135 194 Q HA -0.176 4.165 4.340 0.002 0.000 0.204 194 Q C 1.817 177.828 176.000 0.017 0.000 0.981 194 Q CA 2.397 58.266 55.803 0.111 0.000 0.856 194 Q CB -0.214 28.586 28.738 0.103 0.000 0.902 194 Q HN 0.570 nan 8.270 nan 0.000 0.425 195 S N -0.880 114.804 115.700 -0.027 0.000 2.515 195 S HA -0.095 4.376 4.470 0.002 0.000 0.231 195 S C 1.233 175.805 174.600 -0.046 0.000 0.987 195 S CA 0.715 58.896 58.200 -0.032 0.000 0.936 195 S CB 0.098 63.276 63.200 -0.037 0.000 0.766 195 S HN 0.447 nan 8.310 nan 0.000 0.528 196 Q N 0.174 119.914 119.800 -0.100 0.000 2.198 196 Q HA 0.388 4.729 4.340 0.002 0.000 0.209 196 Q C 0.968 176.914 176.000 -0.091 0.000 0.848 196 Q CA 0.176 55.915 55.803 -0.107 0.000 0.974 196 Q CB 0.770 29.399 28.738 -0.183 0.000 1.115 196 Q HN 0.720 nan 8.270 nan 0.000 0.494 197 G N 0.873 109.646 108.800 -0.045 0.000 2.176 197 G HA2 -0.259 3.702 3.960 0.002 0.000 0.232 197 G HA3 -0.259 3.702 3.960 0.002 0.000 0.232 197 G C -0.328 174.601 174.900 0.048 0.000 0.986 197 G CA -0.238 44.869 45.100 0.012 0.000 0.643 197 G HN 0.463 nan 8.290 nan 0.000 0.522 198 W N 2.201 123.401 121.300 -0.166 0.000 2.193 198 W HA 0.560 5.221 4.660 0.001 0.000 0.338 198 W C 0.211 176.729 176.519 -0.001 0.000 1.310 198 W CA 0.308 57.622 57.345 -0.051 0.000 1.243 198 W CB 0.482 29.905 29.460 -0.061 0.000 1.165 198 W HN 0.243 nan 8.180 nan 0.000 0.566 199 E N 6.093 125.759 120.200 -0.890 0.000 2.272 199 E HA 0.157 4.508 4.350 0.002 0.000 0.269 199 E C -1.259 174.345 176.600 -1.660 0.000 0.877 199 E CA -1.299 54.474 56.400 -1.046 0.000 0.755 199 E CB 1.760 31.179 29.700 -0.468 0.000 1.192 199 E HN 0.377 nan 8.360 nan 0.000 0.422 200 F N 5.026 123.912 119.950 -1.772 0.000 2.629 200 F HA 0.043 4.571 4.527 0.002 0.000 0.377 200 F C -1.481 173.927 175.800 -0.653 0.000 1.101 200 F CA -0.843 56.446 58.000 -1.185 0.000 1.301 200 F CB 0.718 39.259 39.000 -0.765 0.000 1.062 200 F HN 0.267 nan 8.300 nan 0.000 0.583 201 P HA 0.225 nan 4.420 nan 0.000 0.228 201 P C -0.088 177.116 177.300 -0.160 0.000 1.873 201 P CA -0.212 62.112 63.100 -1.294 0.000 1.033 201 P CB 0.041 30.843 31.700 -1.496 0.000 1.707 202 G N 1.457 110.192 108.800 -0.108 0.000 2.474 202 G HA2 0.048 4.009 3.960 0.002 0.000 0.233 202 G HA3 0.048 4.009 3.960 0.002 0.000 0.233 202 G C 1.206 176.528 174.900 0.703 0.000 1.278 202 G CA -0.536 44.743 45.100 0.299 0.000 0.861 202 G HN 0.396 nan 8.290 nan 0.000 0.567 203 I N 0.364 121.148 120.570 0.357 0.000 2.700 203 I HA 0.228 4.399 4.170 0.002 0.000 0.261 203 I C 1.264 177.470 176.117 0.148 0.000 1.219 203 I CA 0.626 61.974 61.300 0.080 0.000 1.463 203 I CB -0.876 36.877 38.000 -0.412 0.000 1.092 203 I HN 0.990 nan 8.210 nan 0.000 0.452 204 G N 1.260 110.277 108.800 0.362 0.000 2.760 204 G HA2 -0.187 3.774 3.960 0.002 0.000 0.246 204 G HA3 -0.187 3.774 3.960 0.002 0.000 0.246 204 G C -0.759 174.145 174.900 0.007 0.000 1.359 204 G CA -0.224 45.066 45.100 0.317 0.000 0.861 204 G HN 0.599 nan 8.290 nan 0.000 0.541 205 E N -1.152 119.019 120.200 -0.049 0.000 2.340 205 E HA 0.526 4.877 4.350 0.002 0.000 0.273 205 E C -0.753 175.751 176.600 -0.160 0.000 0.891 205 E CA -0.900 55.323 56.400 -0.294 0.000 0.757 205 E CB 1.469 30.830 29.700 -0.565 0.000 1.231 205 E HN 0.327 nan 8.360 nan 0.000 0.439 206 F N 1.593 121.509 119.950 -0.056 0.000 2.563 206 F HA 0.011 4.539 4.527 0.002 0.000 0.363 206 F C 1.326 177.198 175.800 0.120 0.000 1.123 206 F CA 0.233 58.181 58.000 -0.088 0.000 1.307 206 F CB 0.421 39.238 39.000 -0.305 0.000 1.115 206 F HN 0.235 nan 8.300 nan 0.000 0.592 207 Q N 2.692 122.679 119.800 0.313 0.000 2.324 207 Q HA 0.193 4.534 4.340 0.002 0.000 0.373 207 Q C 0.044 176.277 176.000 0.389 0.000 0.909 207 Q CA 0.060 56.065 55.803 0.337 0.000 1.135 207 Q CB 0.695 29.555 28.738 0.204 0.000 1.313 207 Q HN 0.801 nan 8.270 nan 0.000 0.417 208 C N -2.363 117.097 119.300 0.266 0.000 2.742 208 C HA 0.453 4.914 4.460 0.002 0.000 0.283 208 C C 0.793 175.770 174.990 -0.021 0.000 1.451 208 C CA -0.637 58.510 59.018 0.216 0.000 1.785 208 C CB -1.591 26.330 27.740 0.301 0.000 2.664 208 C HN 0.320 nan 8.230 nan 0.000 0.544 209 Y N 1.943 122.386 120.300 0.238 0.000 2.457 209 Y HA 0.166 4.717 4.550 0.002 0.000 0.263 209 Y C 1.122 177.133 175.900 0.185 0.000 1.164 209 Y CA -0.315 57.878 58.100 0.155 0.000 1.274 209 Y CB -0.314 38.198 38.460 0.087 0.000 1.097 209 Y HN 0.523 nan 8.280 nan 0.000 0.523 210 D N 0.479 121.086 120.400 0.345 0.000 2.400 210 D HA -0.053 4.588 4.640 0.002 0.000 0.238 210 D C 1.270 177.690 176.300 0.201 0.000 1.157 210 D CA -0.241 53.932 54.000 0.289 0.000 0.889 210 D CB 0.816 41.817 40.800 0.336 0.000 1.199 210 D HN 0.314 nan 8.370 nan 0.000 0.436 211 K N 0.649 121.087 120.400 0.064 0.000 2.209 211 K HA -0.248 4.073 4.320 0.002 0.000 0.204 211 K C 1.207 177.747 176.600 -0.100 0.000 1.048 211 K CA 1.002 57.243 56.287 -0.076 0.000 0.940 211 K CB -0.454 31.900 32.500 -0.243 0.000 0.729 211 K HN 0.554 nan 8.250 nan 0.000 0.451 212 Y N 1.709 122.089 120.300 0.134 0.000 2.153 212 Y HA -0.053 4.497 4.550 0.002 0.000 0.289 212 Y C 2.321 178.354 175.900 0.222 0.000 1.127 212 Y CA 1.005 59.191 58.100 0.143 0.000 1.131 212 Y CB -0.397 38.128 38.460 0.108 0.000 0.995 212 Y HN -0.110 nan 8.280 nan 0.000 0.505 213 L N 0.080 121.563 121.223 0.434 0.000 2.046 213 L HA -0.234 4.107 4.340 0.002 0.000 0.208 213 L C 2.527 179.671 176.870 0.456 0.000 1.077 213 L CA 1.534 56.694 54.840 0.533 0.000 0.747 213 L CB -0.501 41.894 42.059 0.561 0.000 0.896 213 L HN 0.196 nan 8.230 nan 0.000 0.432 214 K N 0.384 120.938 120.400 0.257 0.000 2.063 214 K HA -0.210 4.111 4.320 0.002 0.000 0.208 214 K C 2.117 178.818 176.600 0.168 0.000 1.048 214 K CA 1.490 57.863 56.287 0.143 0.000 0.928 214 K CB -0.073 32.484 32.500 0.095 0.000 0.713 214 K HN 0.280 nan 8.250 nan 0.000 0.442 215 A N 1.357 124.270 122.820 0.155 0.000 1.930 215 A HA -0.192 4.129 4.320 0.002 0.000 0.217 215 A C 1.901 179.578 177.584 0.156 0.000 1.175 215 A CA 1.885 53.995 52.037 0.121 0.000 0.627 215 A CB -0.609 18.442 19.000 0.085 0.000 0.815 215 A HN 0.537 nan 8.150 nan 0.000 0.443 216 D N -0.779 119.784 120.400 0.270 0.000 2.097 216 D HA -0.195 4.446 4.640 0.002 0.000 0.195 216 D C 1.730 178.175 176.300 0.241 0.000 0.989 216 D CA 1.511 55.720 54.000 0.349 0.000 0.827 216 D CB -0.394 40.728 40.800 0.536 0.000 0.966 216 D HN 0.373 nan 8.370 nan 0.000 0.456 217 F N 1.496 121.359 119.950 -0.145 0.000 2.095 217 F HA -0.162 4.366 4.527 0.002 0.000 0.298 217 F C 2.081 177.702 175.800 -0.298 0.000 1.104 217 F CA 1.402 58.934 58.000 -0.779 0.000 1.232 217 F CB -0.091 38.206 39.000 -1.171 0.000 0.987 217 F HN -0.168 nan 8.300 nan 0.000 0.475 218 K N 0.821 121.132 120.400 -0.149 0.000 2.097 218 K HA -0.086 4.235 4.320 0.002 0.000 0.206 218 K C 2.336 178.818 176.600 -0.197 0.000 1.049 218 K CA 1.212 57.385 56.287 -0.191 0.000 0.933 218 K CB -1.187 31.310 32.500 -0.005 0.000 0.717 218 K HN 0.411 nan 8.250 nan 0.000 0.442 219 A N 1.374 124.140 122.820 -0.091 0.000 1.902 219 A HA -0.088 4.233 4.320 0.002 0.000 0.217 219 A C 2.425 179.968 177.584 -0.067 0.000 1.181 219 A CA 2.095 54.103 52.037 -0.049 0.000 0.623 219 A CB -0.618 18.400 19.000 0.029 0.000 0.818 219 A HN 0.293 nan 8.150 nan 0.000 0.443 220 A N 0.011 122.799 122.820 -0.055 0.000 1.877 220 A HA -0.035 4.286 4.320 0.002 0.000 0.216 220 A C 2.350 179.870 177.584 -0.107 0.000 1.186 220 A CA 2.374 54.450 52.037 0.065 0.000 0.620 220 A CB -1.317 17.832 19.000 0.249 0.000 0.822 220 A HN 1.178 nan 8.150 nan 0.000 0.443 221 V N -2.381 117.285 119.914 -0.412 0.000 2.515 221 V HA -0.036 4.085 4.120 0.002 0.000 0.250 221 V C 2.507 178.322 176.094 -0.464 0.000 1.058 221 V CA 1.785 63.719 62.300 -0.609 0.000 1.064 221 V CB -1.503 29.971 31.823 -0.581 0.000 0.675 221 V HN 0.516 nan 8.190 nan 0.000 0.461 222 A N 0.894 123.524 122.820 -0.317 0.000 1.902 222 A HA -0.151 4.170 4.320 0.002 0.000 0.217 222 A C 2.418 179.869 177.584 -0.221 0.000 1.181 222 A CA 1.900 53.784 52.037 -0.254 0.000 0.623 222 A CB -0.613 18.284 19.000 -0.171 0.000 0.818 222 A HN 0.571 nan 8.150 nan 0.000 0.443 223 R N -0.569 119.841 120.500 -0.150 0.000 2.152 223 R HA -0.042 4.299 4.340 0.002 0.000 0.232 223 R C 2.036 178.267 176.300 -0.116 0.000 1.117 223 R CA 0.988 57.034 56.100 -0.090 0.000 0.981 223 R CB -0.351 29.949 30.300 -0.000 0.000 0.870 223 R HN 0.498 nan 8.270 nan 0.000 0.451 224 A N 0.022 122.720 122.820 -0.203 0.000 2.238 224 A HA 0.209 4.531 4.320 0.002 0.000 0.208 224 A C 1.399 178.775 177.584 -0.347 0.000 1.177 224 A CA 0.785 52.689 52.037 -0.222 0.000 0.804 224 A CB 0.042 18.767 19.000 -0.458 0.000 0.823 224 A HN 0.432 nan 8.150 nan 0.000 0.482 225 G N -1.242 107.289 108.800 -0.449 0.000 2.141 225 G HA2 -0.188 3.773 3.960 0.002 0.000 0.231 225 G HA3 -0.188 3.773 3.960 0.002 0.000 0.231 225 G C -0.017 174.269 174.900 -1.024 0.000 0.984 225 G CA 0.266 44.994 45.100 -0.621 0.000 0.660 225 G HN 0.714 nan 8.290 nan 0.000 0.525 226 H N -0.292 118.321 119.070 -0.762 0.000 2.379 226 H HA 0.213 4.770 4.556 0.002 0.000 0.229 226 H C -1.896 172.987 175.328 -0.742 0.000 1.423 226 H CA -0.744 54.686 56.048 -1.031 0.000 1.375 226 H CB 1.531 29.889 29.762 -2.341 0.000 1.592 226 H HN 0.236 nan 8.280 nan 0.000 0.507 227 P HA -0.165 nan 4.420 nan 0.000 0.222 227 P C 1.444 178.654 177.300 -0.151 0.000 1.147 227 P CA 1.060 64.011 63.100 -0.248 0.000 0.790 227 P CB 0.437 32.022 31.700 -0.191 0.000 0.780 228 E N -1.301 118.818 120.200 -0.135 0.000 2.427 228 E HA -0.125 4.226 4.350 0.002 0.000 0.196 228 E C 0.227 176.910 176.600 0.139 0.000 1.028 228 E CA 0.107 56.502 56.400 -0.009 0.000 0.864 228 E CB -0.793 28.908 29.700 0.001 0.000 0.813 228 E HN 0.160 nan 8.360 nan 0.000 0.514 229 W N 2.693 123.970 121.300 -0.038 0.000 2.257 229 W HA 0.110 4.771 4.660 0.002 0.000 0.337 229 W C 0.773 177.362 176.519 0.117 0.000 1.321 229 W CA -0.323 57.023 57.345 0.002 0.000 1.267 229 W CB 0.197 29.620 29.460 -0.060 0.000 1.187 229 W HN -0.042 nan 8.180 nan 0.000 0.565 230 E N 2.269 122.668 120.200 0.332 0.000 2.249 230 E HA 0.389 4.740 4.350 0.002 0.000 0.263 230 E C -0.046 176.543 176.600 -0.019 0.000 0.950 230 E CA -1.237 55.296 56.400 0.220 0.000 0.827 230 E CB 1.554 31.301 29.700 0.078 0.000 1.220 230 E HN 0.215 nan 8.360 nan 0.000 0.411 231 L N 1.854 122.856 121.223 -0.369 0.000 2.492 231 L HA 0.068 4.409 4.340 0.002 0.000 0.280 231 L C -1.923 174.595 176.870 -0.587 0.000 1.240 231 L CA -1.345 52.974 54.840 -0.868 0.000 0.831 231 L CB -0.382 41.163 42.059 -0.857 0.000 1.100 231 L HN 0.145 nan 8.230 nan 0.000 0.505 232 P HA -0.042 nan 4.420 nan 0.000 0.264 232 P C -0.655 176.479 177.300 -0.278 0.000 1.183 232 P CA 0.210 62.945 63.100 -0.608 0.000 0.763 232 P CB 0.375 31.450 31.700 -1.042 0.000 0.807 233 D N 0.682 120.974 120.400 -0.181 0.000 2.503 233 D HA -0.005 4.636 4.640 0.002 0.000 0.218 233 D C -0.003 176.244 176.300 -0.088 0.000 1.183 233 D CA 0.035 53.965 54.000 -0.117 0.000 0.827 233 D CB -0.210 40.540 40.800 -0.085 0.000 1.034 233 D HN 0.280 nan 8.370 nan 0.000 0.510 234 D N -0.272 120.086 120.400 -0.070 0.000 2.620 234 D HA 0.261 4.902 4.640 0.002 0.000 0.260 234 D C 0.855 177.156 176.300 0.002 0.000 1.367 234 D CA -0.368 53.619 54.000 -0.022 0.000 0.805 234 D CB 0.003 40.806 40.800 0.005 0.000 1.096 234 D HN 0.117 nan 8.370 nan 0.000 0.488 235 A N 0.288 123.066 122.820 -0.070 0.000 2.275 235 A HA 0.626 4.947 4.320 0.002 0.000 0.212 235 A C 1.478 179.054 177.584 -0.013 0.000 1.201 235 A CA 0.437 52.432 52.037 -0.070 0.000 0.843 235 A CB -0.545 18.309 19.000 -0.245 0.000 0.873 235 A HN 0.615 nan 8.150 nan 0.000 0.492 236 G N -0.100 108.674 108.800 -0.043 0.000 2.569 236 G HA2 -0.228 3.734 3.960 0.002 0.000 0.259 236 G HA3 -0.228 3.734 3.960 0.002 0.000 0.259 236 G C -0.149 174.682 174.900 -0.114 0.000 1.263 236 G CA 0.324 45.391 45.100 -0.054 0.000 0.928 236 G HN 0.558 nan 8.290 nan 0.000 0.572 237 K N -1.506 118.835 120.400 -0.098 0.000 2.409 237 K HA 0.512 4.833 4.320 0.002 0.000 0.252 237 K C 1.005 177.568 176.600 -0.063 0.000 1.036 237 K CA -0.807 55.389 56.287 -0.152 0.000 0.871 237 K CB 1.266 33.724 32.500 -0.071 0.000 1.374 237 K HN 0.377 nan 8.250 nan 0.000 0.459 238 Y N 0.991 121.346 120.300 0.090 0.000 2.132 238 Y HA -0.243 4.308 4.550 0.002 0.000 0.280 238 Y C 1.588 177.625 175.900 0.228 0.000 1.193 238 Y CA 1.700 59.929 58.100 0.215 0.000 1.157 238 Y CB -0.189 38.446 38.460 0.292 0.000 0.966 238 Y HN 0.481 nan 8.280 nan 0.000 0.511 239 N N -0.025 118.822 118.700 0.245 0.000 2.268 239 N HA -0.002 4.739 4.740 0.002 0.000 0.204 239 N C -0.494 175.047 175.510 0.052 0.000 1.124 239 N CA 0.182 53.292 53.050 0.099 0.000 0.838 239 N CB -0.098 38.400 38.487 0.019 0.000 0.994 239 N HN 0.302 nan 8.380 nan 0.000 0.489 240 D N 0.627 121.051 120.400 0.039 0.000 2.360 240 D HA 0.055 4.696 4.640 0.002 0.000 0.242 240 D C 0.667 176.924 176.300 -0.072 0.000 1.184 240 D CA -0.021 53.967 54.000 -0.020 0.000 0.930 240 D CB 1.789 42.565 40.800 -0.040 0.000 1.161 240 D HN -0.077 nan 8.370 nan 0.000 0.447 241 V N -0.970 118.868 119.914 -0.126 0.000 2.716 241 V HA 0.323 4.444 4.120 0.002 0.000 0.304 241 V C -1.982 173.854 176.094 -0.430 0.000 1.053 241 V CA -1.487 60.613 62.300 -0.333 0.000 0.984 241 V CB 1.474 33.221 31.823 -0.127 0.000 1.021 241 V HN 0.288 nan 8.190 nan 0.000 0.467 242 P HA -0.148 nan 4.420 nan 0.000 0.215 242 P C 1.399 178.603 177.300 -0.160 0.000 1.153 242 P CA 1.704 64.524 63.100 -0.466 0.000 0.853 242 P CB 0.048 31.378 31.700 -0.618 0.000 0.788 243 E N 0.394 120.501 120.200 -0.156 0.000 2.409 243 E HA -0.096 4.255 4.350 0.002 0.000 0.198 243 E C 1.400 177.984 176.600 -0.026 0.000 1.024 243 E CA 1.318 57.689 56.400 -0.048 0.000 0.861 243 E CB -0.984 28.699 29.700 -0.029 0.000 0.788 243 E HN 0.329 nan 8.360 nan 0.000 0.521 244 S N 0.474 116.149 115.700 -0.041 0.000 2.603 244 S HA -0.009 4.463 4.470 0.002 0.000 0.220 244 S C 0.926 175.526 174.600 0.001 0.000 0.967 244 S CA 0.249 58.438 58.200 -0.019 0.000 0.920 244 S CB -0.528 62.656 63.200 -0.028 0.000 0.773 244 S HN 0.370 nan 8.310 nan 0.000 0.529 245 T N -2.999 111.571 114.554 0.027 0.000 2.887 245 T HA 0.691 5.042 4.350 0.002 0.000 0.288 245 T C 1.278 176.015 174.700 0.061 0.000 1.021 245 T CA -0.237 61.899 62.100 0.060 0.000 1.000 245 T CB 1.395 70.349 68.868 0.143 0.000 1.034 245 T HN 0.045 nan 8.240 nan 0.000 0.467 246 G N 0.660 109.485 108.800 0.041 0.000 2.450 246 G HA2 -0.125 3.836 3.960 0.002 0.000 0.220 246 G HA3 -0.125 3.836 3.960 0.002 0.000 0.220 246 G C 0.966 175.872 174.900 0.010 0.000 1.130 246 G CA 0.355 45.468 45.100 0.021 0.000 0.760 246 G HN 0.713 nan 8.290 nan 0.000 0.557 247 F N 0.071 119.934 119.950 -0.146 0.000 2.163 247 F HA 0.204 4.732 4.527 0.002 0.000 0.297 247 F C 1.769 177.401 175.800 -0.281 0.000 1.094 247 F CA 1.019 58.834 58.000 -0.308 0.000 1.290 247 F CB 0.188 38.845 39.000 -0.571 0.000 1.017 247 F HN 0.108 nan 8.300 nan 0.000 0.483 248 F N 0.471 120.479 119.950 0.098 0.000 2.704 248 F HA 0.176 4.704 4.527 0.002 0.000 0.304 248 F C 0.963 176.710 175.800 -0.087 0.000 1.094 248 F CA -0.454 57.464 58.000 -0.137 0.000 1.275 248 F CB -0.716 38.164 39.000 -0.200 0.000 1.073 248 F HN -0.241 nan 8.300 nan 0.000 0.586 249 K N 1.140 121.629 120.400 0.148 0.000 2.230 249 K HA 0.232 4.553 4.320 0.002 0.000 0.253 249 K C 0.550 177.264 176.600 0.189 0.000 1.008 249 K CA -0.143 56.211 56.287 0.113 0.000 0.910 249 K CB 0.367 32.904 32.500 0.061 0.000 0.994 249 K HN 0.092 nan 8.250 nan 0.000 0.495 250 S N 1.750 117.534 115.700 0.140 0.000 2.558 250 S HA -0.044 4.427 4.470 0.002 0.000 0.293 250 S C 0.079 174.718 174.600 0.064 0.000 1.292 250 S CA -0.058 58.221 58.200 0.131 0.000 1.063 250 S CB -0.120 63.127 63.200 0.079 0.000 0.831 250 S HN 0.878 nan 8.310 nan 0.000 0.499 251 N N 0.315 119.020 118.700 0.007 0.000 2.753 251 N HA -0.128 4.613 4.740 0.002 0.000 0.251 251 N C 0.473 175.928 175.510 -0.090 0.000 1.097 251 N CA 1.350 54.357 53.050 -0.072 0.000 0.786 251 N CB -1.785 36.676 38.487 -0.044 0.000 1.137 251 N HN 0.976 nan 8.380 nan 0.000 0.566 252 G N -0.727 108.046 108.800 -0.045 0.000 2.516 252 G HA2 0.279 4.240 3.960 0.002 0.000 0.276 252 G HA3 0.279 4.240 3.960 0.002 0.000 0.276 252 G C 1.068 175.834 174.900 -0.224 0.000 1.390 252 G CA 0.536 45.595 45.100 -0.067 0.000 1.050 252 G HN 0.124 nan 8.290 nan 0.000 0.519 253 T N -0.125 114.237 114.554 -0.319 0.000 2.881 253 T HA -0.166 4.185 4.350 0.002 0.000 0.270 253 T C 2.003 176.266 174.700 -0.728 0.000 1.068 253 T CA 1.955 63.773 62.100 -0.471 0.000 1.131 253 T CB -0.411 68.232 68.868 -0.375 0.000 0.871 253 T HN 0.602 nan 8.240 nan 0.000 0.479 254 Y N 1.909 121.494 120.300 -1.191 0.000 2.384 254 Y HA -0.024 4.527 4.550 0.002 0.000 0.289 254 Y C 1.972 177.669 175.900 -0.338 0.000 1.152 254 Y CA 0.392 57.925 58.100 -0.946 0.000 1.258 254 Y CB -1.109 36.963 38.460 -0.647 0.000 0.979 254 Y HN 0.186 nan 8.280 nan 0.000 0.549 255 V N -1.422 118.069 119.914 -0.704 0.000 3.621 255 V HA 0.226 4.347 4.120 0.002 0.000 0.285 255 V C 0.829 176.753 176.094 -0.283 0.000 1.346 255 V CA 0.122 62.110 62.300 -0.520 0.000 1.104 255 V CB -1.320 30.131 31.823 -0.620 0.000 0.913 255 V HN 0.494 nan 8.190 nan 0.000 0.432 256 T N -2.771 111.619 114.554 -0.272 0.000 2.816 256 T HA 0.260 4.611 4.350 0.002 0.000 0.282 256 T C 0.993 175.598 174.700 -0.158 0.000 0.993 256 T CA 0.522 62.505 62.100 -0.195 0.000 0.994 256 T CB 1.649 70.386 68.868 -0.219 0.000 1.025 256 T HN 0.431 nan 8.240 nan 0.000 0.529 257 E N 0.381 120.516 120.200 -0.110 0.000 2.085 257 E HA -0.230 4.121 4.350 0.002 0.000 0.194 257 E C 2.077 178.521 176.600 -0.260 0.000 0.994 257 E CA 1.426 57.798 56.400 -0.048 0.000 0.801 257 E CB -0.093 29.649 29.700 0.069 0.000 0.743 257 E HN 0.767 nan 8.360 nan 0.000 0.453 258 K N -0.409 119.600 120.400 -0.652 0.000 2.026 258 K HA -0.115 4.206 4.320 0.002 0.000 0.208 258 K C 2.126 178.418 176.600 -0.512 0.000 1.048 258 K CA 1.483 56.982 56.287 -1.313 0.000 0.929 258 K CB -0.375 31.282 32.500 -1.405 0.000 0.713 258 K HN 0.200 nan 8.250 nan 0.000 0.439 259 G N 1.276 109.907 108.800 -0.281 0.000 2.421 259 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 259 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 259 G C 1.297 176.226 174.900 0.049 0.000 1.171 259 G CA 0.830 45.880 45.100 -0.084 0.000 0.775 259 G HN 0.295 nan 8.290 nan 0.000 0.543 260 K N -0.605 119.804 120.400 0.015 0.000 2.057 260 K HA -0.031 4.291 4.320 0.002 0.000 0.207 260 K C 2.164 178.856 176.600 0.152 0.000 1.049 260 K CA 1.074 57.436 56.287 0.125 0.000 0.931 260 K CB -0.301 32.290 32.500 0.151 0.000 0.714 260 K HN 0.347 nan 8.250 nan 0.000 0.440 261 F N 1.066 121.050 119.950 0.056 0.000 2.102 261 F HA -0.229 4.299 4.527 0.002 0.000 0.298 261 F C 2.102 178.032 175.800 0.217 0.000 1.105 261 F CA 1.271 59.367 58.000 0.160 0.000 1.239 261 F CB -0.330 38.802 39.000 0.220 0.000 0.991 261 F HN -0.030 nan 8.300 nan 0.000 0.474 262 F N 0.928 121.036 119.950 0.263 0.000 2.095 262 F HA -0.233 4.295 4.527 0.002 0.000 0.298 262 F C 1.833 177.678 175.800 0.075 0.000 1.104 262 F CA 1.967 60.105 58.000 0.231 0.000 1.232 262 F CB -0.805 38.175 39.000 -0.033 0.000 0.987 262 F HN -0.022 nan 8.300 nan 0.000 0.475 263 L N -0.422 120.566 121.223 -0.390 0.000 2.093 263 L HA -0.191 4.150 4.340 0.002 0.000 0.208 263 L C 2.352 178.922 176.870 -0.499 0.000 1.085 263 L CA 1.631 56.043 54.840 -0.713 0.000 0.755 263 L CB -1.070 40.354 42.059 -1.059 0.000 0.904 263 L HN 0.181 nan 8.230 nan 0.000 0.435 264 T N -1.283 113.149 114.554 -0.203 0.000 2.708 264 T HA -0.256 4.095 4.350 0.002 0.000 0.266 264 T C 1.343 175.997 174.700 -0.077 0.000 1.037 264 T CA 1.590 63.700 62.100 0.017 0.000 1.146 264 T CB -0.414 68.461 68.868 0.012 0.000 0.865 264 T HN 0.526 nan 8.240 nan 0.000 0.435 265 W N 0.849 121.950 121.300 -0.331 0.000 2.335 265 W HA -0.233 4.428 4.660 0.002 0.000 0.311 265 W C 2.127 178.576 176.519 -0.115 0.000 1.213 265 W CA 1.052 58.266 57.345 -0.218 0.000 1.274 265 W CB -0.627 28.757 29.460 -0.127 0.000 1.148 265 W HN 0.275 nan 8.180 nan 0.000 0.498 266 Y N 1.788 121.800 120.300 -0.480 0.000 2.163 266 Y HA -0.214 4.337 4.550 0.002 0.000 0.288 266 Y C 2.926 178.622 175.900 -0.340 0.000 1.136 266 Y CA 2.837 60.533 58.100 -0.673 0.000 1.147 266 Y CB -0.964 36.982 38.460 -0.857 0.000 0.987 266 Y HN 0.064 nan 8.280 nan 0.000 0.509 267 S N -0.656 114.949 115.700 -0.158 0.000 2.383 267 S HA -0.190 4.282 4.470 0.002 0.000 0.227 267 S C 1.725 176.249 174.600 -0.127 0.000 1.026 267 S CA 1.343 59.491 58.200 -0.088 0.000 0.981 267 S CB -0.958 62.292 63.200 0.084 0.000 0.818 267 S HN 0.635 nan 8.310 nan 0.000 0.472 268 N N 1.458 120.062 118.700 -0.159 0.000 2.223 268 N HA -0.054 4.687 4.740 0.002 0.000 0.185 268 N C 1.579 176.970 175.510 -0.198 0.000 1.016 268 N CA 0.982 53.944 53.050 -0.147 0.000 0.863 268 N CB -0.059 38.349 38.487 -0.132 0.000 0.983 268 N HN 0.254 nan 8.380 nan 0.000 0.429 269 K N 1.232 121.425 120.400 -0.345 0.000 2.103 269 K HA -0.090 4.231 4.320 0.002 0.000 0.207 269 K C 1.964 178.444 176.600 -0.200 0.000 1.048 269 K CA 0.819 56.923 56.287 -0.305 0.000 0.930 269 K CB -0.521 31.724 32.500 -0.425 0.000 0.716 269 K HN 0.312 nan 8.250 nan 0.000 0.444 270 L N 0.415 121.493 121.223 -0.242 0.000 2.093 270 L HA -0.119 4.222 4.340 0.002 0.000 0.208 270 L C 2.431 179.282 176.870 -0.031 0.000 1.085 270 L CA 0.700 55.434 54.840 -0.177 0.000 0.755 270 L CB -0.485 41.434 42.059 -0.233 0.000 0.904 270 L HN 0.071 nan 8.230 nan 0.000 0.435 271 L N -0.145 121.056 121.223 -0.035 0.000 2.012 271 L HA -0.237 4.104 4.340 0.002 0.000 0.210 271 L C 2.380 179.258 176.870 0.013 0.000 1.073 271 L CA 1.245 56.084 54.840 -0.001 0.000 0.748 271 L CB -0.607 41.448 42.059 -0.007 0.000 0.891 271 L HN 0.380 nan 8.230 nan 0.000 0.431 272 N N -1.164 117.539 118.700 0.004 0.000 2.270 272 N HA -0.189 4.552 4.740 0.002 0.000 0.181 272 N C 1.783 177.325 175.510 0.053 0.000 1.016 272 N CA 1.030 54.094 53.050 0.023 0.000 0.870 272 N CB -0.337 38.156 38.487 0.009 0.000 0.979 272 N HN 0.410 nan 8.380 nan 0.000 0.431 273 H N 0.429 119.468 119.070 -0.051 0.000 2.290 273 H HA -0.051 4.506 4.556 0.001 0.000 0.298 273 H C 2.040 177.349 175.328 -0.032 0.000 1.087 273 H CA 2.329 58.356 56.048 -0.035 0.000 1.291 273 H CB -0.631 29.099 29.762 -0.052 0.000 1.369 273 H HN 0.201 nan 8.280 nan 0.000 0.492 274 G N -0.555 108.224 108.800 -0.034 0.000 2.418 274 G HA2 -0.307 3.654 3.960 0.002 0.000 0.217 274 G HA3 -0.307 3.654 3.960 0.002 0.000 0.217 274 G C 1.575 176.392 174.900 -0.139 0.000 1.158 274 G CA 0.997 46.025 45.100 -0.121 0.000 0.771 274 G HN 0.517 nan 8.290 nan 0.000 0.545 275 D N 0.245 120.620 120.400 -0.042 0.000 2.097 275 D HA -0.081 4.560 4.640 0.002 0.000 0.195 275 D C 2.656 178.950 176.300 -0.011 0.000 0.989 275 D CA 1.095 55.120 54.000 0.041 0.000 0.827 275 D CB -0.174 40.690 40.800 0.106 0.000 0.966 275 D HN 0.422 nan 8.370 nan 0.000 0.456 276 Q N -0.565 119.217 119.800 -0.030 0.000 2.123 276 Q HA -0.004 4.338 4.340 0.002 0.000 0.199 276 Q C 2.416 178.370 176.000 -0.076 0.000 0.966 276 Q CA 0.803 56.590 55.803 -0.026 0.000 0.845 276 Q CB 0.142 28.874 28.738 -0.011 0.000 0.907 276 Q HN 0.404 nan 8.270 nan 0.000 0.439 277 I N 0.272 120.752 120.570 -0.150 0.000 2.406 277 I HA -0.223 3.948 4.170 0.002 0.000 0.249 277 I C 1.954 177.975 176.117 -0.159 0.000 1.122 277 I CA 0.789 61.998 61.300 -0.151 0.000 1.431 277 I CB -0.086 37.774 38.000 -0.234 0.000 1.087 277 I HN 0.176 nan 8.210 nan 0.000 0.424 278 L N 0.397 121.451 121.223 -0.283 0.000 2.131 278 L HA -0.225 4.116 4.340 0.002 0.000 0.210 278 L C 2.061 178.746 176.870 -0.307 0.000 1.092 278 L CA 1.037 55.612 54.840 -0.442 0.000 0.759 278 L CB -0.657 40.804 42.059 -0.996 0.000 0.903 278 L HN 0.267 nan 8.230 nan 0.000 0.435 279 D N -0.014 120.314 120.400 -0.120 0.000 2.133 279 D HA -0.189 4.452 4.640 0.002 0.000 0.195 279 D C 2.147 178.476 176.300 0.049 0.000 0.997 279 D CA 1.143 55.195 54.000 0.087 0.000 0.840 279 D CB -0.037 40.821 40.800 0.096 0.000 0.947 279 D HN 0.312 nan 8.370 nan 0.000 0.452 280 E N 0.530 120.737 120.200 0.012 0.000 2.106 280 E HA -0.053 4.298 4.350 0.002 0.000 0.192 280 E C 2.096 178.732 176.600 0.060 0.000 0.984 280 E CA 0.678 57.094 56.400 0.027 0.000 0.806 280 E CB -0.257 29.451 29.700 0.014 0.000 0.750 280 E HN 0.229 nan 8.360 nan 0.000 0.458 281 A N 1.634 124.500 122.820 0.076 0.000 1.898 281 A HA -0.224 4.097 4.320 0.002 0.000 0.216 281 A C 2.067 179.793 177.584 0.237 0.000 1.181 281 A CA 1.813 53.969 52.037 0.198 0.000 0.620 281 A CB -0.789 18.297 19.000 0.144 0.000 0.819 281 A HN 0.315 nan 8.150 nan 0.000 0.442 282 N N -0.386 118.408 118.700 0.156 0.000 2.120 282 N HA -0.174 4.567 4.740 0.002 0.000 0.188 282 N C 1.658 177.253 175.510 0.141 0.000 1.024 282 N CA 1.921 55.079 53.050 0.179 0.000 0.852 282 N CB -0.203 38.399 38.487 0.191 0.000 1.003 282 N HN 0.519 nan 8.380 nan 0.000 0.424 283 K N -0.164 120.292 120.400 0.092 0.000 2.026 283 K HA -0.043 4.278 4.320 0.002 0.000 0.208 283 K C 2.116 178.716 176.600 -0.001 0.000 1.048 283 K CA 1.274 57.589 56.287 0.047 0.000 0.929 283 K CB -0.251 32.268 32.500 0.031 0.000 0.713 283 K HN 0.268 nan 8.250 nan 0.000 0.439 284 A N 0.604 123.395 122.820 -0.048 0.000 1.902 284 A HA -0.120 4.201 4.320 0.002 0.000 0.217 284 A C 1.509 178.852 177.584 -0.402 0.000 1.181 284 A CA 1.366 53.245 52.037 -0.264 0.000 0.623 284 A CB -0.426 18.322 19.000 -0.420 0.000 0.818 284 A HN 0.252 nan 8.150 nan 0.000 0.443 285 F N -1.150 118.828 119.950 0.046 0.000 2.641 285 F HA 0.334 4.861 4.527 0.001 0.000 0.302 285 F C 0.389 176.215 175.800 0.043 0.000 1.098 285 F CA -1.084 56.944 58.000 0.046 0.000 1.318 285 F CB -0.052 38.979 39.000 0.053 0.000 1.035 285 F HN 0.076 nan 8.300 nan 0.000 0.551 286 L N 1.057 122.363 121.223 0.138 0.000 2.601 286 L HA 0.279 4.620 4.340 0.002 0.000 0.277 286 L C 1.271 178.192 176.870 0.085 0.000 1.219 286 L CA 1.015 55.919 54.840 0.106 0.000 0.915 286 L CB -0.035 42.063 42.059 0.065 0.000 1.160 286 L HN 0.501 nan 8.230 nan 0.000 0.494 287 G N 2.315 111.164 108.800 0.080 0.000 2.205 287 G HA2 -0.286 3.675 3.960 0.002 0.000 0.261 287 G HA3 -0.286 3.675 3.960 0.002 0.000 0.261 287 G C 0.547 175.487 174.900 0.068 0.000 0.980 287 G CA 0.097 45.231 45.100 0.057 0.000 0.632 287 G HN 0.842 nan 8.290 nan 0.000 0.533 288 C N 1.237 120.602 119.300 0.109 0.000 2.605 288 C HA 0.482 4.944 4.460 0.002 0.000 0.404 288 C C 1.138 176.183 174.990 0.091 0.000 1.284 288 C CA -0.280 58.809 59.018 0.119 0.000 2.199 288 C CB 0.840 28.709 27.740 0.215 0.000 2.647 288 C HN 0.437 nan 8.230 nan 0.000 0.604 289 K N 2.203 122.647 120.400 0.073 0.000 2.187 289 K HA 0.422 4.744 4.320 0.002 0.000 0.242 289 K C -0.318 176.316 176.600 0.057 0.000 1.179 289 K CA 0.033 56.354 56.287 0.056 0.000 1.097 289 K CB -0.010 32.517 32.500 0.045 0.000 1.634 289 K HN 0.631 nan 8.250 nan 0.000 0.335 290 V N -1.716 118.226 119.914 0.047 0.000 3.147 290 V HA 0.497 4.618 4.120 0.002 0.000 0.306 290 V C -0.977 175.122 176.094 0.009 0.000 1.209 290 V CA -1.325 60.981 62.300 0.011 0.000 1.023 290 V CB 2.037 33.819 31.823 -0.068 0.000 1.059 290 V HN 0.306 nan 8.190 nan 0.000 0.435 291 K N 2.032 122.432 120.400 -0.000 0.000 2.123 291 K HA 0.748 5.069 4.320 0.002 0.000 0.248 291 K C -1.091 175.471 176.600 -0.063 0.000 0.969 291 K CA -0.771 55.514 56.287 -0.004 0.000 0.882 291 K CB 2.109 34.624 32.500 0.026 0.000 1.080 291 K HN 0.632 nan 8.250 nan 0.000 0.441 292 L N 1.324 122.521 121.223 -0.045 0.000 2.360 292 L HA 0.641 4.982 4.340 0.002 0.000 0.271 292 L C -0.158 176.677 176.870 -0.059 0.000 1.057 292 L CA -0.619 54.176 54.840 -0.075 0.000 0.803 292 L CB 1.547 43.587 42.059 -0.033 0.000 1.207 292 L HN 0.732 nan 8.230 nan 0.000 0.445 293 A N 2.827 125.601 122.820 -0.077 0.000 2.556 293 A HA 0.874 5.195 4.320 0.002 0.000 0.294 293 A C -1.029 176.518 177.584 -0.063 0.000 1.091 293 A CA -0.529 51.476 52.037 -0.054 0.000 0.704 293 A CB 1.976 20.951 19.000 -0.041 0.000 1.300 293 A HN 0.710 nan 8.150 nan 0.000 0.406 294 I N -2.036 118.510 120.570 -0.040 0.000 3.002 294 I HA 0.892 5.063 4.170 0.002 0.000 0.310 294 I C -0.794 175.318 176.117 -0.009 0.000 1.087 294 I CA -1.111 60.166 61.300 -0.038 0.000 1.017 294 I CB 2.191 40.169 38.000 -0.036 0.000 1.226 294 I HN 0.446 nan 8.210 nan 0.000 0.443 295 K N 3.053 123.448 120.400 -0.009 0.000 2.265 295 K HA 0.617 4.938 4.320 0.002 0.000 0.267 295 K C -1.594 175.047 176.600 0.070 0.000 0.994 295 K CA -0.530 55.770 56.287 0.021 0.000 0.860 295 K CB 1.566 34.056 32.500 -0.016 0.000 1.099 295 K HN 0.583 nan 8.250 nan 0.000 0.448 296 V N 3.413 123.411 119.914 0.139 0.000 2.427 296 V HA 0.338 4.459 4.120 0.002 0.000 0.286 296 V C 0.113 176.365 176.094 0.263 0.000 1.034 296 V CA -0.786 61.645 62.300 0.217 0.000 0.893 296 V CB 1.471 33.386 31.823 0.153 0.000 0.982 296 V HN 0.885 nan 8.190 nan 0.000 0.452 297 S N 3.274 119.171 115.700 0.327 0.000 2.576 297 S HA 0.471 4.942 4.470 0.002 0.000 0.276 297 S C 0.525 175.255 174.600 0.216 0.000 1.339 297 S CA -0.058 58.293 58.200 0.252 0.000 1.039 297 S CB 0.805 64.222 63.200 0.362 0.000 0.902 297 S HN 1.062 nan 8.310 nan 0.000 0.516 298 G N 4.139 112.913 108.800 -0.044 0.000 2.607 298 G HA2 0.488 4.449 3.960 0.002 0.000 0.332 298 G HA3 0.488 4.449 3.960 0.002 0.000 0.332 298 G C -0.371 174.529 174.900 0.000 0.000 1.046 298 G CA -0.465 44.556 45.100 -0.131 0.000 1.099 298 G HN 0.655 nan 8.290 nan 0.000 0.451 299 I N 4.111 124.644 120.570 -0.063 0.000 2.316 299 I HA 0.148 4.319 4.170 0.002 0.000 0.286 299 I C 0.922 176.776 176.117 -0.439 0.000 1.107 299 I CA -0.630 60.290 61.300 -0.633 0.000 1.219 299 I CB 0.095 37.797 38.000 -0.497 0.000 1.455 299 I HN 0.759 nan 8.210 nan 0.000 0.498 300 H N 2.875 121.833 119.070 -0.187 0.000 2.562 300 H HA 0.056 4.613 4.556 0.002 0.000 0.267 300 H C 0.245 175.667 175.328 0.158 0.000 0.959 300 H CA -0.659 55.425 56.048 0.061 0.000 1.204 300 H CB -0.430 29.400 29.762 0.113 0.000 1.430 300 H HN 0.511 nan 8.280 nan 0.000 0.545 301 W N -0.129 121.069 121.300 -0.169 0.000 2.216 301 W HA 0.291 4.952 4.660 0.002 0.000 0.326 301 W C -0.470 175.937 176.519 -0.186 0.000 1.319 301 W CA -1.289 55.872 57.345 -0.306 0.000 1.213 301 W CB 0.216 29.352 29.460 -0.541 0.000 1.171 301 W HN 0.328 nan 8.180 nan 0.000 0.557 302 W N 0.354 121.698 121.300 0.073 0.000 2.589 302 W HA -0.387 4.273 4.660 0.001 0.000 0.272 302 W C 1.409 177.838 176.519 -0.150 0.000 1.060 302 W CA 0.702 58.007 57.345 -0.067 0.000 0.533 302 W CB -2.402 26.968 29.460 -0.150 0.000 2.084 302 W HN 0.696 nan 8.180 nan 0.000 1.371 303 Y N 1.319 121.588 120.300 -0.051 0.000 2.333 303 Y HA -0.140 4.411 4.550 0.002 0.000 0.290 303 Y C 2.059 177.780 175.900 -0.298 0.000 1.144 303 Y CA 2.329 60.337 58.100 -0.154 0.000 1.228 303 Y CB -0.087 38.408 38.460 0.058 0.000 0.985 303 Y HN -0.018 nan 8.280 nan 0.000 0.542 304 K N 0.410 120.812 120.400 0.004 0.000 2.458 304 K HA 0.126 4.447 4.320 0.002 0.000 0.194 304 K C -0.182 176.390 176.600 -0.047 0.000 1.024 304 K CA 0.355 56.641 56.287 -0.001 0.000 1.108 304 K CB 0.110 32.654 32.500 0.072 0.000 0.846 304 K HN 0.165 nan 8.250 nan 0.000 0.518 305 V N -1.781 118.075 119.914 -0.095 0.000 2.919 305 V HA 0.201 4.322 4.120 0.002 0.000 0.316 305 V C 1.081 177.114 176.094 -0.102 0.000 1.077 305 V CA -0.897 61.391 62.300 -0.021 0.000 0.977 305 V CB 1.875 33.764 31.823 0.109 0.000 1.039 305 V HN 0.224 nan 8.190 nan 0.000 0.441 306 E N 1.705 121.930 120.200 0.042 0.000 2.274 306 E HA -0.179 4.172 4.350 0.002 0.000 0.194 306 E C 1.163 177.920 176.600 0.262 0.000 0.996 306 E CA 1.456 57.950 56.400 0.158 0.000 0.840 306 E CB -0.332 29.477 29.700 0.182 0.000 0.772 306 E HN 0.881 nan 8.360 nan 0.000 0.491 307 N N 0.790 119.543 118.700 0.088 0.000 2.446 307 N HA -0.160 4.581 4.740 0.002 0.000 0.179 307 N C -0.110 175.432 175.510 0.054 0.000 1.054 307 N CA 0.514 53.496 53.050 -0.113 0.000 0.905 307 N CB -0.533 37.692 38.487 -0.437 0.000 0.973 307 N HN 0.228 nan 8.380 nan 0.000 0.448 308 H N -0.046 118.999 119.070 -0.041 0.000 2.655 308 H HA -0.154 4.403 4.556 0.002 0.000 0.313 308 H C 1.266 176.542 175.328 -0.088 0.000 1.141 308 H CA 0.418 56.467 56.048 0.002 0.000 1.138 308 H CB -1.164 28.619 29.762 0.035 0.000 1.446 308 H HN 0.548 nan 8.280 nan 0.000 0.415 309 A N 0.532 123.185 122.820 -0.278 0.000 1.902 309 A HA 0.021 4.342 4.320 0.002 0.000 0.217 309 A C 2.489 179.782 177.584 -0.485 0.000 1.181 309 A CA 1.679 53.217 52.037 -0.831 0.000 0.623 309 A CB -0.417 17.593 19.000 -1.651 0.000 0.818 309 A HN 0.597 nan 8.150 nan 0.000 0.443 310 A N -0.268 122.416 122.820 -0.226 0.000 1.930 310 A HA -0.110 4.211 4.320 0.002 0.000 0.217 310 A C 1.874 179.359 177.584 -0.166 0.000 1.175 310 A CA 1.520 53.443 52.037 -0.191 0.000 0.627 310 A CB -0.455 18.353 19.000 -0.320 0.000 0.815 310 A HN 0.627 nan 8.150 nan 0.000 0.443 311 E N -0.456 119.722 120.200 -0.036 0.000 2.058 311 E HA -0.195 4.156 4.350 0.002 0.000 0.194 311 E C 1.810 178.512 176.600 0.169 0.000 0.997 311 E CA 1.265 57.756 56.400 0.152 0.000 0.801 311 E CB -0.271 29.621 29.700 0.320 0.000 0.746 311 E HN 0.443 nan 8.360 nan 0.000 0.450 312 L N 0.690 122.032 121.223 0.197 0.000 2.017 312 L HA -0.190 4.151 4.340 0.002 0.000 0.208 312 L C 2.756 179.843 176.870 0.361 0.000 1.073 312 L CA 2.185 57.229 54.840 0.340 0.000 0.745 312 L CB -1.139 41.225 42.059 0.509 0.000 0.894 312 L HN 0.301 nan 8.230 nan 0.000 0.432 313 T N -3.712 110.881 114.554 0.066 0.000 2.915 313 T HA -0.083 4.268 4.350 0.002 0.000 0.269 313 T C 1.842 176.657 174.700 0.192 0.000 1.071 313 T CA 0.819 62.859 62.100 -0.100 0.000 1.132 313 T CB -0.494 68.109 68.868 -0.441 0.000 0.878 313 T HN 0.238 nan 8.240 nan 0.000 0.479 314 A N 1.151 124.027 122.820 0.093 0.000 2.066 314 A HA 0.490 4.811 4.320 0.002 0.000 0.218 314 A C 2.159 179.685 177.584 -0.096 0.000 1.157 314 A CA 1.051 53.084 52.037 -0.008 0.000 0.670 314 A CB -1.073 17.847 19.000 -0.133 0.000 0.804 314 A HN 1.466 nan 8.150 nan 0.000 0.453 315 G N -3.210 105.613 108.800 0.038 0.000 2.168 315 G HA2 -0.183 3.778 3.960 0.002 0.000 0.197 315 G HA3 -0.183 3.778 3.960 0.002 0.000 0.197 315 G C -0.302 174.547 174.900 -0.085 0.000 0.997 315 G CA 0.018 45.095 45.100 -0.038 0.000 0.658 315 G HN 0.361 nan 8.290 nan 0.000 0.513 316 Y N 0.703 121.069 120.300 0.109 0.000 2.434 316 Y HA 0.455 5.006 4.550 0.002 0.000 0.341 316 Y C 0.511 176.433 175.900 0.037 0.000 0.965 316 Y CA -2.015 56.058 58.100 -0.046 0.000 1.205 316 Y CB 0.364 38.736 38.460 -0.146 0.000 1.121 316 Y HN 0.293 nan 8.280 nan 0.000 0.507 317 Y N 4.580 124.894 120.300 0.024 0.000 2.667 317 Y HA 0.200 4.751 4.550 0.002 0.000 0.340 317 Y C -0.250 175.603 175.900 -0.079 0.000 1.303 317 Y CA -0.551 57.568 58.100 0.030 0.000 1.769 317 Y CB -0.136 38.350 38.460 0.043 0.000 1.804 317 Y HN 0.604 nan 8.280 nan 0.000 0.451 318 N N 4.746 123.447 118.700 0.002 0.000 2.446 318 N HA 0.449 5.190 4.740 0.002 0.000 0.265 318 N C -1.622 173.632 175.510 -0.427 0.000 0.975 318 N CA -0.267 52.627 53.050 -0.260 0.000 0.928 318 N CB 0.959 39.281 38.487 -0.274 0.000 1.160 318 N HN 0.560 nan 8.380 nan 0.000 0.495 319 L N 1.846 122.810 121.223 -0.432 0.000 2.230 319 L HA 0.510 4.851 4.340 0.002 0.000 0.255 319 L C 0.999 177.669 176.870 -0.332 0.000 1.039 319 L CA -1.068 53.533 54.840 -0.399 0.000 0.846 319 L CB 1.094 43.117 42.059 -0.060 0.000 1.419 319 L HN 0.435 nan 8.230 nan 0.000 0.435 320 N N 0.691 119.340 118.700 -0.085 0.000 2.381 320 N HA -0.115 4.626 4.740 0.002 0.000 0.182 320 N C 0.330 175.817 175.510 -0.038 0.000 1.025 320 N CA 0.927 53.967 53.050 -0.018 0.000 0.888 320 N CB -0.167 38.363 38.487 0.071 0.000 0.965 320 N HN 0.600 nan 8.380 nan 0.000 0.438 321 D N -1.263 119.105 120.400 -0.054 0.000 2.535 321 D HA 0.101 4.742 4.640 0.002 0.000 0.229 321 D C -0.023 176.216 176.300 -0.102 0.000 1.238 321 D CA -0.212 53.754 54.000 -0.057 0.000 0.824 321 D CB 0.219 40.999 40.800 -0.033 0.000 1.045 321 D HN -0.027 nan 8.370 nan 0.000 0.500 322 R N 0.778 121.184 120.500 -0.156 0.000 2.549 322 R HA 0.151 4.492 4.340 0.002 0.000 0.291 322 R C -1.783 174.384 176.300 -0.223 0.000 1.164 322 R CA -0.485 55.483 56.100 -0.220 0.000 0.973 322 R CB 1.132 31.209 30.300 -0.372 0.000 1.210 322 R HN -0.146 nan 8.270 nan 0.000 0.422 323 D N 3.026 123.330 120.400 -0.160 0.000 2.352 323 D HA 0.131 4.772 4.640 0.002 0.000 0.245 323 D C 0.753 176.944 176.300 -0.182 0.000 1.224 323 D CA 0.319 54.244 54.000 -0.124 0.000 0.879 323 D CB 1.429 42.194 40.800 -0.057 0.000 1.057 323 D HN 0.812 nan 8.370 nan 0.000 0.491 324 G N 2.646 111.271 108.800 -0.291 0.000 2.985 324 G HA2 -0.140 3.821 3.960 0.002 0.000 0.209 324 G HA3 -0.140 3.821 3.960 0.002 0.000 0.209 324 G C 0.641 175.229 174.900 -0.520 0.000 1.165 324 G CA 0.265 45.132 45.100 -0.388 0.000 0.776 324 G HN 0.466 nan 8.290 nan 0.000 0.541 325 Y N -0.806 119.428 120.300 -0.110 0.000 2.559 325 Y HA 0.300 4.851 4.550 0.002 0.000 0.279 325 Y C 2.595 178.412 175.900 -0.138 0.000 1.117 325 Y CA -0.149 57.845 58.100 -0.177 0.000 1.263 325 Y CB -0.005 38.281 38.460 -0.289 0.000 1.230 325 Y HN 0.038 nan 8.280 nan 0.000 0.528 326 R N 0.674 121.188 120.500 0.022 0.000 2.127 326 R HA -0.111 4.230 4.340 0.002 0.000 0.238 326 R C -1.026 175.267 176.300 -0.011 0.000 1.134 326 R CA 1.462 57.561 56.100 -0.000 0.000 0.975 326 R CB -1.074 29.227 30.300 0.001 0.000 0.865 326 R HN 0.217 nan 8.270 nan 0.000 0.447 327 P HA -0.147 nan 4.420 nan 0.000 0.216 327 P C 0.957 178.253 177.300 -0.006 0.000 1.150 327 P CA 1.311 64.400 63.100 -0.018 0.000 0.837 327 P CB -0.011 31.672 31.700 -0.029 0.000 0.786 328 I N -0.588 119.980 120.570 -0.004 0.000 2.179 328 I HA -0.255 3.916 4.170 0.002 0.000 0.242 328 I C 2.381 178.499 176.117 0.002 0.000 1.088 328 I CA 1.529 62.834 61.300 0.009 0.000 1.357 328 I CB -0.989 37.023 38.000 0.020 0.000 1.051 328 I HN -0.087 nan 8.210 nan 0.000 0.409 329 A N 0.868 123.681 122.820 -0.011 0.000 1.908 329 A HA -0.278 4.043 4.320 0.002 0.000 0.218 329 A C 2.453 180.036 177.584 -0.002 0.000 1.181 329 A CA 2.065 54.092 52.037 -0.016 0.000 0.627 329 A CB -0.738 18.245 19.000 -0.028 0.000 0.818 329 A HN 0.372 nan 8.150 nan 0.000 0.445 330 R N -1.154 119.346 120.500 0.000 0.000 2.081 330 R HA -0.138 4.203 4.340 0.002 0.000 0.235 330 R C 2.265 178.562 176.300 -0.005 0.000 1.131 330 R CA 1.726 57.826 56.100 -0.001 0.000 0.960 330 R CB -0.299 30.000 30.300 -0.001 0.000 0.856 330 R HN 0.535 nan 8.270 nan 0.000 0.436 331 M N 0.816 120.421 119.600 0.009 0.000 2.117 331 M HA -0.159 4.322 4.480 0.002 0.000 0.262 331 M C 1.798 178.140 176.300 0.069 0.000 1.065 331 M CA 1.678 56.996 55.300 0.030 0.000 1.114 331 M CB -0.372 32.255 32.600 0.045 0.000 1.361 331 M HN 0.295 nan 8.290 nan 0.000 0.408 332 L N -0.514 120.743 121.223 0.057 0.000 2.191 332 L HA -0.170 4.171 4.340 0.002 0.000 0.212 332 L C 2.642 179.521 176.870 0.016 0.000 1.103 332 L CA 1.175 56.059 54.840 0.073 0.000 0.769 332 L CB -0.810 41.263 42.059 0.025 0.000 0.908 332 L HN 0.383 nan 8.230 nan 0.000 0.438 333 S N 0.787 116.472 115.700 -0.024 0.000 2.370 333 S HA -0.227 4.244 4.470 0.002 0.000 0.226 333 S C 2.148 176.652 174.600 -0.160 0.000 1.033 333 S CA 1.650 59.820 58.200 -0.050 0.000 1.011 333 S CB -0.149 63.037 63.200 -0.023 0.000 0.852 333 S HN 0.543 nan 8.310 nan 0.000 0.457 334 R N -0.619 119.726 120.500 -0.258 0.000 2.237 334 R HA 0.003 4.345 4.340 0.002 0.000 0.219 334 R C 1.335 177.161 176.300 -0.790 0.000 1.080 334 R CA 1.502 57.334 56.100 -0.446 0.000 0.995 334 R CB -0.716 29.326 30.300 -0.429 0.000 0.875 334 R HN 0.512 nan 8.270 nan 0.000 0.462 335 H N 0.486 119.320 119.070 -0.394 0.000 2.551 335 H HA 0.086 4.643 4.556 0.002 0.000 0.271 335 H C -0.268 174.804 175.328 -0.426 0.000 0.984 335 H CA 0.587 56.395 56.048 -0.400 0.000 1.164 335 H CB -0.044 29.621 29.762 -0.162 0.000 1.437 335 H HN 0.534 nan 8.280 nan 0.000 0.550 336 H N -1.208 117.884 119.070 0.036 0.000 2.820 336 H HA -0.111 4.446 4.556 0.002 0.000 0.295 336 H C 0.350 175.667 175.328 -0.019 0.000 1.187 336 H CA 0.227 56.271 56.048 -0.006 0.000 1.144 336 H CB -1.675 28.079 29.762 -0.012 0.000 1.354 336 H HN 0.475 nan 8.280 nan 0.000 0.395 337 A N 0.487 123.331 122.820 0.040 0.000 2.306 337 A HA 0.680 5.001 4.320 0.002 0.000 0.330 337 A C 0.416 177.981 177.584 -0.031 0.000 1.146 337 A CA -0.673 51.370 52.037 0.009 0.000 0.827 337 A CB 0.902 19.910 19.000 0.015 0.000 1.178 337 A HN 0.306 nan 8.150 nan 0.000 0.490 338 I N 1.177 121.719 120.570 -0.046 0.000 2.428 338 I HA 0.189 4.360 4.170 0.002 0.000 0.289 338 I C -0.029 176.081 176.117 -0.012 0.000 1.019 338 I CA -0.074 61.201 61.300 -0.042 0.000 1.351 338 I CB 1.171 39.164 38.000 -0.010 0.000 1.412 338 I HN 0.551 nan 8.210 nan 0.000 0.513 339 L N 7.573 128.790 121.223 -0.010 0.000 2.268 339 L HA 0.282 4.623 4.340 0.002 0.000 0.289 339 L C 0.023 176.919 176.870 0.043 0.000 1.064 339 L CA -0.001 54.836 54.840 -0.005 0.000 0.824 339 L CB 0.024 42.048 42.059 -0.057 0.000 1.202 339 L HN 0.670 nan 8.230 nan 0.000 0.433 340 N N 4.176 122.915 118.700 0.066 0.000 2.426 340 N HA 0.175 4.916 4.740 0.002 0.000 0.257 340 N C -0.856 174.752 175.510 0.163 0.000 1.002 340 N CA -0.477 52.636 53.050 0.104 0.000 0.942 340 N CB 0.770 39.297 38.487 0.066 0.000 1.112 340 N HN 0.405 nan 8.380 nan 0.000 0.499 341 F N 2.115 122.050 119.950 -0.026 0.000 2.590 341 F HA 0.579 5.108 4.527 0.002 0.000 0.379 341 F C 0.678 176.466 175.800 -0.019 0.000 1.154 341 F CA -0.269 57.697 58.000 -0.057 0.000 1.136 341 F CB 1.443 40.372 39.000 -0.119 0.000 1.601 341 F HN 0.318 nan 8.300 nan 0.000 0.504 342 T N -1.835 112.274 114.554 -0.742 0.000 2.653 342 T HA 0.311 4.662 4.350 0.002 0.000 0.306 342 T C -0.902 173.475 174.700 -0.539 0.000 1.426 342 T CA 0.188 61.982 62.100 -0.510 0.000 1.008 342 T CB 0.240 68.858 68.868 -0.417 0.000 1.692 342 T HN 0.827 nan 8.240 nan 0.000 0.483 343 C N 0.895 120.009 119.300 -0.310 0.000 4.358 343 C HA -0.115 4.346 4.460 0.002 0.000 0.287 343 C C 2.020 176.934 174.990 -0.127 0.000 1.414 343 C CA 0.627 59.516 59.018 -0.215 0.000 1.949 343 C CB -3.024 24.577 27.740 -0.231 0.000 1.274 343 C HN 0.749 nan 8.230 nan 0.000 0.793 344 L N 1.063 122.244 121.223 -0.069 0.000 2.353 344 L HA -0.127 4.214 4.340 0.002 0.000 0.220 344 L C 2.598 179.477 176.870 0.014 0.000 1.133 344 L CA 2.120 56.977 54.840 0.028 0.000 0.798 344 L CB -0.350 41.766 42.059 0.096 0.000 0.922 344 L HN 0.691 nan 8.230 nan 0.000 0.445 345 E N -0.010 120.157 120.200 -0.056 0.000 2.452 345 E HA 0.007 4.358 4.350 0.002 0.000 0.197 345 E C 0.761 177.299 176.600 -0.103 0.000 1.022 345 E CA 0.044 56.391 56.400 -0.088 0.000 0.890 345 E CB 0.153 29.758 29.700 -0.159 0.000 0.918 345 E HN 0.372 nan 8.360 nan 0.000 0.496 346 M N 1.527 121.055 119.600 -0.119 0.000 2.274 346 M HA 0.335 4.816 4.480 0.002 0.000 0.344 346 M C 0.285 176.516 176.300 -0.116 0.000 1.161 346 M CA -0.128 55.081 55.300 -0.152 0.000 1.126 346 M CB 1.346 33.806 32.600 -0.233 0.000 1.522 346 M HN -0.230 nan 8.290 nan 0.000 0.461 347 R N 1.005 121.439 120.500 -0.110 0.000 2.589 347 R HA 0.222 4.563 4.340 0.002 0.000 0.293 347 R C -0.145 176.101 176.300 -0.090 0.000 0.963 347 R CA -0.887 55.165 56.100 -0.080 0.000 0.905 347 R CB 1.358 31.628 30.300 -0.050 0.000 1.144 347 R HN 0.636 nan 8.270 nan 0.000 0.459 348 D N 0.519 120.876 120.400 -0.071 0.000 2.149 348 D HA -0.174 4.467 4.640 0.002 0.000 0.198 348 D C 1.714 177.992 176.300 -0.037 0.000 0.990 348 D CA 1.933 55.901 54.000 -0.054 0.000 0.839 348 D CB -0.053 40.728 40.800 -0.032 0.000 0.948 348 D HN 0.541 nan 8.370 nan 0.000 0.460 349 S N 0.075 115.755 115.700 -0.032 0.000 2.469 349 S HA -0.134 4.337 4.470 0.002 0.000 0.238 349 S C 1.551 176.132 174.600 -0.032 0.000 0.998 349 S CA 0.695 58.881 58.200 -0.024 0.000 0.957 349 S CB -0.301 62.888 63.200 -0.018 0.000 0.764 349 S HN 0.301 nan 8.310 nan 0.000 0.514 350 E N 0.650 120.820 120.200 -0.050 0.000 2.435 350 E HA 0.067 4.418 4.350 0.002 0.000 0.195 350 E C 0.172 176.737 176.600 -0.058 0.000 1.029 350 E CA 0.270 56.632 56.400 -0.063 0.000 0.865 350 E CB 0.131 29.776 29.700 -0.091 0.000 0.833 350 E HN 0.585 nan 8.360 nan 0.000 0.510 351 Q N 1.114 120.893 119.800 -0.034 0.000 2.222 351 Q HA 0.306 4.647 4.340 0.002 0.000 0.252 351 Q C -2.266 173.753 176.000 0.032 0.000 0.926 351 Q CA -2.561 53.253 55.803 0.017 0.000 0.899 351 Q CB 0.198 28.981 28.738 0.075 0.000 1.250 351 Q HN -0.029 nan 8.270 nan 0.000 0.441 352 P HA 0.021 nan 4.420 nan 0.000 0.271 352 P C 0.532 177.826 177.300 -0.011 0.000 1.216 352 P CA 0.043 63.157 63.100 0.024 0.000 0.776 352 P CB 0.632 32.356 31.700 0.040 0.000 0.881 353 S N 1.736 117.423 115.700 -0.022 0.000 2.387 353 S HA -0.251 4.220 4.470 0.002 0.000 0.230 353 S C 1.257 175.813 174.600 -0.073 0.000 1.035 353 S CA 1.660 59.840 58.200 -0.033 0.000 1.014 353 S CB -1.077 62.113 63.200 -0.016 0.000 0.836 353 S HN 0.623 nan 8.310 nan 0.000 0.466 354 D N 2.054 122.402 120.400 -0.086 0.000 2.371 354 D HA 0.167 4.808 4.640 0.002 0.000 0.221 354 D C 1.485 177.585 176.300 -0.333 0.000 0.986 354 D CA 0.829 54.758 54.000 -0.118 0.000 0.899 354 D CB -0.370 40.394 40.800 -0.060 0.000 0.902 354 D HN 0.572 nan 8.370 nan 0.000 0.530 355 A N 0.387 122.965 122.820 -0.404 0.000 2.218 355 A HA 0.043 4.364 4.320 0.002 0.000 0.209 355 A C 0.786 177.881 177.584 -0.814 0.000 1.168 355 A CA -0.138 51.452 52.037 -0.745 0.000 0.804 355 A CB -0.259 18.473 19.000 -0.447 0.000 0.834 355 A HN 0.014 nan 8.150 nan 0.000 0.482 356 K N 0.630 120.767 120.400 -0.438 0.000 3.278 356 K HA -0.125 4.196 4.320 0.002 0.000 0.270 356 K C -0.467 176.068 176.600 -0.108 0.000 0.955 356 K CA 0.826 56.978 56.287 -0.225 0.000 0.723 356 K CB -2.336 30.072 32.500 -0.153 0.000 1.382 356 K HN 0.421 nan 8.250 nan 0.000 0.461 357 S N -0.420 115.269 115.700 -0.018 0.000 2.480 357 S HA 0.542 5.013 4.470 0.002 0.000 0.286 357 S C 0.887 175.560 174.600 0.121 0.000 1.180 357 S CA -0.069 58.220 58.200 0.148 0.000 1.075 357 S CB 1.692 65.074 63.200 0.304 0.000 0.996 357 S HN 0.458 nan 8.310 nan 0.000 0.487 358 G N 3.762 112.645 108.800 0.138 0.000 4.959 358 G HA2 0.300 4.261 3.960 0.002 0.000 0.297 358 G HA3 0.300 4.261 3.960 0.002 0.000 0.297 358 G C -1.812 172.963 174.900 -0.207 0.000 1.351 358 G CA -1.020 44.077 45.100 -0.006 0.000 1.016 358 G HN 0.471 nan 8.290 nan 0.000 0.592 359 P HA -0.193 nan 4.420 nan 0.000 0.216 359 P C 1.488 178.657 177.300 -0.219 0.000 1.150 359 P CA 1.074 64.053 63.100 -0.203 0.000 0.837 359 P CB 0.474 31.990 31.700 -0.308 0.000 0.786 360 Q N 0.052 119.734 119.800 -0.196 0.000 2.084 360 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 360 Q C 2.177 177.992 176.000 -0.307 0.000 0.978 360 Q CA 1.599 57.281 55.803 -0.203 0.000 0.844 360 Q CB -0.410 28.240 28.738 -0.146 0.000 0.898 360 Q HN 0.331 nan 8.270 nan 0.000 0.426 361 E N 0.530 120.548 120.200 -0.303 0.000 2.107 361 E HA -0.146 4.205 4.350 0.002 0.000 0.191 361 E C 1.711 178.052 176.600 -0.432 0.000 0.982 361 E CA 0.467 56.688 56.400 -0.298 0.000 0.809 361 E CB -0.103 29.550 29.700 -0.078 0.000 0.756 361 E HN 0.144 nan 8.360 nan 0.000 0.459 362 L N 0.263 121.055 121.223 -0.717 0.000 2.017 362 L HA -0.144 4.197 4.340 0.002 0.000 0.208 362 L C 2.033 178.708 176.870 -0.325 0.000 1.073 362 L CA 1.441 55.900 54.840 -0.636 0.000 0.745 362 L CB -0.492 41.217 42.059 -0.583 0.000 0.894 362 L HN 0.009 nan 8.230 nan 0.000 0.432 363 V N -0.048 119.761 119.914 -0.175 0.000 2.255 363 V HA -0.381 3.740 4.120 0.002 0.000 0.247 363 V C 2.651 178.580 176.094 -0.274 0.000 1.051 363 V CA 2.228 64.496 62.300 -0.054 0.000 1.018 363 V CB -0.792 31.049 31.823 0.030 0.000 0.641 363 V HN 0.709 nan 8.190 nan 0.000 0.445 364 Q N -0.423 119.064 119.800 -0.522 0.000 2.096 364 Q HA -0.318 4.023 4.340 0.002 0.000 0.204 364 Q C 2.377 178.159 176.000 -0.365 0.000 0.982 364 Q CA 2.366 57.669 55.803 -0.833 0.000 0.850 364 Q CB -0.185 27.916 28.738 -1.061 0.000 0.901 364 Q HN 0.756 nan 8.270 nan 0.000 0.422 365 Q N -0.440 119.200 119.800 -0.267 0.000 2.050 365 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 365 Q C 2.065 177.932 176.000 -0.221 0.000 0.980 365 Q CA 1.891 57.609 55.803 -0.141 0.000 0.840 365 Q CB 0.083 28.812 28.738 -0.016 0.000 0.898 365 Q HN 0.361 nan 8.270 nan 0.000 0.424 366 V N 0.771 120.411 119.914 -0.456 0.000 2.307 366 V HA -0.250 3.872 4.120 0.002 0.000 0.245 366 V C 2.307 178.103 176.094 -0.497 0.000 1.045 366 V CA 1.203 63.112 62.300 -0.651 0.000 1.024 366 V CB -0.495 30.480 31.823 -1.413 0.000 0.651 366 V HN 0.306 nan 8.190 nan 0.000 0.449 367 L N 0.074 121.017 121.223 -0.468 0.000 2.046 367 L HA -0.131 4.210 4.340 0.002 0.000 0.208 367 L C 2.637 179.097 176.870 -0.683 0.000 1.077 367 L CA 1.937 56.364 54.840 -0.689 0.000 0.747 367 L CB -1.149 40.549 42.059 -0.602 0.000 0.896 367 L HN 0.246 nan 8.230 nan 0.000 0.432 368 S N -0.418 115.222 115.700 -0.101 0.000 2.370 368 S HA -0.156 4.315 4.470 0.002 0.000 0.226 368 S C 2.065 176.810 174.600 0.242 0.000 1.033 368 S CA 1.202 59.623 58.200 0.368 0.000 1.011 368 S CB -0.832 62.633 63.200 0.442 0.000 0.852 368 S HN 0.607 nan 8.310 nan 0.000 0.457 369 G N 1.158 109.974 108.800 0.027 0.000 2.418 369 G HA2 -0.065 3.896 3.960 0.002 0.000 0.217 369 G HA3 -0.065 3.896 3.960 0.002 0.000 0.217 369 G C 1.433 176.339 174.900 0.010 0.000 1.158 369 G CA 0.959 46.073 45.100 0.023 0.000 0.771 369 G HN 0.562 nan 8.290 nan 0.000 0.545 370 G N 0.084 108.808 108.800 -0.125 0.000 2.421 370 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 370 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 370 G C 1.587 176.524 174.900 0.060 0.000 1.171 370 G CA 0.949 45.979 45.100 -0.117 0.000 0.775 370 G HN 0.390 nan 8.290 nan 0.000 0.543 371 W N 0.708 122.065 121.300 0.096 0.000 2.388 371 W HA 0.074 4.735 4.660 0.002 0.000 0.294 371 W C 2.614 179.249 176.519 0.194 0.000 1.212 371 W CA 0.683 58.075 57.345 0.077 0.000 1.271 371 W CB -0.762 28.636 29.460 -0.102 0.000 1.126 371 W HN 0.191 nan 8.180 nan 0.000 0.535 372 R N 1.258 122.051 120.500 0.488 0.000 2.096 372 R HA -0.139 4.202 4.340 0.002 0.000 0.235 372 R C 1.514 177.931 176.300 0.194 0.000 1.127 372 R CA 1.531 57.829 56.100 0.330 0.000 0.968 372 R CB -0.554 29.879 30.300 0.222 0.000 0.861 372 R HN -0.102 nan 8.270 nan 0.000 0.440 373 E N 0.510 120.800 120.200 0.150 0.000 2.476 373 E HA -0.012 4.339 4.350 0.002 0.000 0.191 373 E C -0.347 176.309 176.600 0.093 0.000 1.064 373 E CA 0.328 56.784 56.400 0.092 0.000 0.866 373 E CB -0.126 29.606 29.700 0.053 0.000 0.952 373 E HN 0.283 nan 8.360 nan 0.000 0.492 374 D N 0.733 121.214 120.400 0.135 0.000 2.699 374 D HA -0.194 4.447 4.640 0.002 0.000 0.239 374 D C -0.382 175.968 176.300 0.083 0.000 1.136 374 D CA 0.524 54.593 54.000 0.115 0.000 0.668 374 D CB -1.511 39.338 40.800 0.081 0.000 1.060 374 D HN 0.443 nan 8.370 nan 0.000 0.429 375 I N -3.435 117.192 120.570 0.096 0.000 3.023 375 I HA 0.620 4.791 4.170 0.002 0.000 0.312 375 I C 0.277 176.436 176.117 0.069 0.000 1.056 375 I CA -1.354 59.971 61.300 0.042 0.000 1.033 375 I CB 1.566 39.572 38.000 0.010 0.000 1.233 375 I HN -0.204 nan 8.210 nan 0.000 0.462 376 R N 2.048 122.524 120.500 -0.041 0.000 2.490 376 R HA 0.628 4.969 4.340 0.002 0.000 0.280 376 R C -1.166 175.153 176.300 0.031 0.000 1.077 376 R CA -0.591 55.473 56.100 -0.060 0.000 1.065 376 R CB 1.480 31.482 30.300 -0.496 0.000 1.003 376 R HN 0.499 nan 8.270 nan 0.000 0.470 377 V N 1.933 121.947 119.914 0.166 0.000 2.577 377 V HA 0.640 4.761 4.120 0.002 0.000 0.303 377 V C -0.285 175.952 176.094 0.238 0.000 1.042 377 V CA -0.721 61.632 62.300 0.088 0.000 0.872 377 V CB 1.602 33.319 31.823 -0.176 0.000 0.998 377 V HN 0.977 nan 8.190 nan 0.000 0.423 378 A N 3.100 126.045 122.820 0.209 0.000 2.389 378 A HA 1.100 5.421 4.320 0.002 0.000 0.293 378 A C 0.073 177.781 177.584 0.207 0.000 1.186 378 A CA -0.195 51.997 52.037 0.258 0.000 0.828 378 A CB 2.093 21.258 19.000 0.274 0.000 1.369 378 A HN 1.550 nan 8.150 nan 0.000 0.446 379 G N -1.122 107.802 108.800 0.207 0.000 2.495 379 G HA2 0.563 4.524 3.960 0.002 0.000 0.294 379 G HA3 0.563 4.524 3.960 0.002 0.000 0.294 379 G C -1.784 173.202 174.900 0.144 0.000 1.397 379 G CA -0.600 44.596 45.100 0.161 0.000 0.790 379 G HN 0.720 nan 8.290 nan 0.000 0.486 380 E N -0.013 120.229 120.200 0.070 0.000 2.359 380 E HA 0.340 4.691 4.350 0.002 0.000 0.266 380 E C -0.604 175.990 176.600 -0.011 0.000 0.920 380 E CA -1.110 55.319 56.400 0.048 0.000 0.788 380 E CB 1.979 31.680 29.700 0.001 0.000 1.279 380 E HN 0.625 nan 8.360 nan 0.000 0.438 381 N N 0.551 119.230 118.700 -0.035 0.000 2.530 381 N HA 0.094 4.835 4.740 0.002 0.000 0.273 381 N C 0.169 175.591 175.510 -0.147 0.000 1.173 381 N CA 0.042 53.023 53.050 -0.116 0.000 0.967 381 N CB 1.556 39.930 38.487 -0.188 0.000 1.109 381 N HN 0.534 nan 8.380 nan 0.000 0.453 382 A N 2.594 125.326 122.820 -0.146 0.000 1.897 382 A HA 0.134 4.455 4.320 0.002 0.000 0.215 382 A C 1.017 178.526 177.584 -0.124 0.000 1.181 382 A CA 0.624 52.592 52.037 -0.116 0.000 0.620 382 A CB -0.104 18.846 19.000 -0.083 0.000 0.821 382 A HN 0.670 nan 8.150 nan 0.000 0.443 383 L N -0.818 120.302 121.223 -0.171 0.000 2.323 383 L HA 0.411 4.752 4.340 0.002 0.000 0.265 383 L C -2.718 173.990 176.870 -0.269 0.000 1.012 383 L CA -2.589 52.140 54.840 -0.185 0.000 0.820 383 L CB 1.944 43.901 42.059 -0.171 0.000 1.334 383 L HN -0.099 nan 8.230 nan 0.000 0.427 384 P HA 0.172 nan 4.420 nan 0.000 0.267 384 P C -1.169 175.843 177.300 -0.480 0.000 1.205 384 P CA -0.072 62.783 63.100 -0.409 0.000 0.765 384 P CB 0.470 32.012 31.700 -0.265 0.000 0.828 385 R N 2.796 122.894 120.500 -0.670 0.000 2.626 385 R HA 0.289 4.630 4.340 0.002 0.000 0.274 385 R C -0.623 175.252 176.300 -0.708 0.000 1.031 385 R CA -0.496 55.259 56.100 -0.575 0.000 0.898 385 R CB 1.335 31.379 30.300 -0.428 0.000 1.222 385 R HN 0.460 nan 8.270 nan 0.000 0.455 386 Y N -0.473 119.771 120.300 -0.092 0.000 2.527 386 Y HA 0.117 4.667 4.550 0.001 0.000 0.247 386 Y C 0.518 176.424 175.900 0.011 0.000 1.138 386 Y CA -0.656 57.463 58.100 0.031 0.000 1.228 386 Y CB 0.821 39.346 38.460 0.109 0.000 1.252 386 Y HN 0.454 nan 8.280 nan 0.000 0.531 387 D N -0.262 120.089 120.400 -0.081 0.000 2.268 387 D HA 0.364 5.005 4.640 0.002 0.000 0.249 387 D C 1.092 177.374 176.300 -0.029 0.000 1.008 387 D CA 0.006 54.006 54.000 -0.001 0.000 0.939 387 D CB 2.305 43.094 40.800 -0.019 0.000 1.170 387 D HN 0.049 nan 8.370 nan 0.000 0.468 388 A N 1.971 124.858 122.820 0.111 0.000 1.948 388 A HA -0.194 4.127 4.320 0.002 0.000 0.220 388 A C 2.112 179.733 177.584 0.061 0.000 1.177 388 A CA 2.137 54.262 52.037 0.148 0.000 0.636 388 A CB -1.063 18.001 19.000 0.107 0.000 0.815 388 A HN 0.726 nan 8.150 nan 0.000 0.449 389 T N 0.258 114.812 114.554 -0.001 0.000 2.684 389 T HA -0.069 4.282 4.350 0.002 0.000 0.267 389 T C 2.249 176.916 174.700 -0.056 0.000 1.036 389 T CA 1.803 63.892 62.100 -0.019 0.000 1.148 389 T CB -0.538 68.312 68.868 -0.030 0.000 0.863 389 T HN 0.646 nan 8.240 nan 0.000 0.436 390 A N 0.661 123.389 122.820 -0.153 0.000 1.865 390 A HA -0.119 4.202 4.320 0.002 0.000 0.217 390 A C 2.092 179.547 177.584 -0.214 0.000 1.191 390 A CA 1.644 53.534 52.037 -0.246 0.000 0.623 390 A CB -1.131 17.616 19.000 -0.421 0.000 0.826 390 A HN 0.550 nan 8.150 nan 0.000 0.444 391 Y N 0.634 120.863 120.300 -0.117 0.000 2.224 391 Y HA -0.159 4.392 4.550 0.001 0.000 0.289 391 Y C 2.452 178.366 175.900 0.023 0.000 1.146 391 Y CA 1.273 59.270 58.100 -0.172 0.000 1.182 391 Y CB -0.601 37.755 38.460 -0.174 0.000 0.983 391 Y HN 0.311 nan 8.280 nan 0.000 0.524 392 N N 0.005 118.808 118.700 0.170 0.000 2.166 392 N HA -0.186 4.555 4.740 0.002 0.000 0.186 392 N C 1.869 177.448 175.510 0.114 0.000 1.019 392 N CA 1.308 54.436 53.050 0.129 0.000 0.856 392 N CB -0.434 38.105 38.487 0.086 0.000 0.993 392 N HN 0.361 nan 8.380 nan 0.000 0.426 393 Q N 0.956 120.805 119.800 0.082 0.000 2.079 393 Q HA 0.076 4.417 4.340 0.002 0.000 0.200 393 Q C 1.962 178.042 176.000 0.132 0.000 0.974 393 Q CA 1.058 56.915 55.803 0.090 0.000 0.840 393 Q CB -0.289 28.470 28.738 0.035 0.000 0.898 393 Q HN 0.398 nan 8.270 nan 0.000 0.430 394 I N -0.183 120.467 120.570 0.134 0.000 2.163 394 I HA -0.299 3.872 4.170 0.002 0.000 0.243 394 I C 2.080 178.343 176.117 0.244 0.000 1.085 394 I CA 1.266 62.691 61.300 0.209 0.000 1.347 394 I CB -0.380 37.771 38.000 0.252 0.000 1.044 394 I HN 0.219 nan 8.210 nan 0.000 0.408 395 I N 0.086 120.806 120.570 0.250 0.000 2.226 395 I HA -0.295 3.876 4.170 0.002 0.000 0.245 395 I C 2.503 178.675 176.117 0.091 0.000 1.100 395 I CA 1.066 62.457 61.300 0.152 0.000 1.374 395 I CB -0.364 37.705 38.000 0.114 0.000 1.057 395 I HN 0.242 nan 8.210 nan 0.000 0.413 396 L N 1.229 122.516 121.223 0.108 0.000 1.989 396 L HA -0.245 4.096 4.340 0.002 0.000 0.211 396 L C 2.179 179.099 176.870 0.084 0.000 1.071 396 L CA 1.999 56.890 54.840 0.084 0.000 0.749 396 L CB -1.001 41.147 42.059 0.148 0.000 0.890 396 L HN 0.236 nan 8.230 nan 0.000 0.431 397 N N -0.005 118.833 118.700 0.229 0.000 2.223 397 N HA -0.123 4.618 4.740 0.002 0.000 0.185 397 N C 1.773 177.416 175.510 0.220 0.000 1.016 397 N CA 1.405 54.657 53.050 0.337 0.000 0.863 397 N CB -0.335 38.384 38.487 0.386 0.000 0.983 397 N HN 0.562 nan 8.380 nan 0.000 0.429 398 A N 0.700 123.616 122.820 0.161 0.000 1.969 398 A HA -0.003 4.318 4.320 0.002 0.000 0.218 398 A C 1.053 178.670 177.584 0.055 0.000 1.169 398 A CA 1.020 53.141 52.037 0.140 0.000 0.635 398 A CB 0.095 19.149 19.000 0.090 0.000 0.810 398 A HN 0.174 nan 8.150 nan 0.000 0.445 399 R N -0.901 119.571 120.500 -0.047 0.000 2.718 399 R HA 0.207 4.548 4.340 0.002 0.000 0.266 399 R C -2.493 173.652 176.300 -0.259 0.000 1.776 399 R CA -1.373 54.636 56.100 -0.151 0.000 1.567 399 R CB 1.260 31.486 30.300 -0.123 0.000 1.336 399 R HN 0.186 nan 8.270 nan 0.000 0.619 400 P HA -0.102 nan 4.420 nan 0.000 0.230 400 P C 0.352 177.373 177.300 -0.465 0.000 1.158 400 P CA 1.033 63.669 63.100 -0.773 0.000 0.769 400 P CB 0.436 31.022 31.700 -1.857 0.000 0.807 401 Q N -0.643 118.961 119.800 -0.326 0.000 2.172 401 Q HA 0.395 4.736 4.340 0.002 0.000 0.217 401 Q C 0.744 176.663 176.000 -0.135 0.000 0.832 401 Q CA -0.007 55.687 55.803 -0.182 0.000 1.010 401 Q CB 0.579 29.226 28.738 -0.152 0.000 1.133 401 Q HN 0.128 nan 8.270 nan 0.000 0.489 402 G N 0.352 109.067 108.800 -0.142 0.000 2.725 402 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 402 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 402 G C -0.413 174.426 174.900 -0.101 0.000 1.357 402 G CA -0.698 44.342 45.100 -0.101 0.000 0.866 402 G HN 0.092 nan 8.290 nan 0.000 0.548 403 V N 1.280 121.147 119.914 -0.078 0.000 2.686 403 V HA 0.394 4.515 4.120 0.002 0.000 0.295 403 V C 0.731 176.787 176.094 -0.064 0.000 1.055 403 V CA 0.024 62.281 62.300 -0.072 0.000 1.050 403 V CB 1.557 33.344 31.823 -0.061 0.000 0.984 403 V HN 0.861 nan 8.190 nan 0.000 0.482 404 N N 3.889 122.551 118.700 -0.063 0.000 2.439 404 N HA 0.179 4.920 4.740 0.002 0.000 0.249 404 N C 0.665 176.150 175.510 -0.042 0.000 1.003 404 N CA -0.181 52.837 53.050 -0.053 0.000 0.942 404 N CB 0.761 39.213 38.487 -0.058 0.000 1.115 404 N HN 0.499 nan 8.380 nan 0.000 0.505 405 N N 2.556 121.235 118.700 -0.036 0.000 2.453 405 N HA -0.007 4.734 4.740 0.002 0.000 0.183 405 N C -0.178 175.316 175.510 -0.027 0.000 1.041 405 N CA 0.668 53.700 53.050 -0.030 0.000 0.900 405 N CB 0.129 38.600 38.487 -0.027 0.000 0.961 405 N HN 0.574 nan 8.380 nan 0.000 0.443 406 N N -0.436 118.247 118.700 -0.028 0.000 2.200 406 N HA 0.233 4.974 4.740 0.002 0.000 0.224 406 N C 0.571 176.067 175.510 -0.024 0.000 1.179 406 N CA 0.142 53.178 53.050 -0.024 0.000 0.877 406 N CB 1.879 40.353 38.487 -0.021 0.000 1.072 406 N HN 0.141 nan 8.380 nan 0.000 0.519 407 G N 0.850 109.633 108.800 -0.027 0.000 2.367 407 G HA2 0.106 4.067 3.960 0.002 0.000 0.272 407 G HA3 0.106 4.067 3.960 0.002 0.000 0.272 407 G C -3.261 171.622 174.900 -0.028 0.000 1.271 407 G CA -0.657 44.428 45.100 -0.025 0.000 0.893 407 G HN -0.188 nan 8.290 nan 0.000 0.485 408 P HA 0.311 nan 4.420 nan 0.000 0.272 408 P C -2.505 174.760 177.300 -0.058 0.000 1.223 408 P CA -1.003 62.081 63.100 -0.028 0.000 0.784 408 P CB 0.124 31.814 31.700 -0.016 0.000 0.923 409 P HA 0.086 nan 4.420 nan 0.000 0.271 409 P C 0.747 177.944 177.300 -0.172 0.000 1.218 409 P CA -0.146 62.880 63.100 -0.124 0.000 0.780 409 P CB 0.914 32.529 31.700 -0.142 0.000 0.901 410 K N 2.031 122.316 120.400 -0.192 0.000 2.148 410 K HA -0.019 4.302 4.320 0.002 0.000 0.204 410 K C 0.164 176.505 176.600 -0.433 0.000 1.050 410 K CA 0.998 57.143 56.287 -0.237 0.000 0.942 410 K CB -0.068 32.319 32.500 -0.188 0.000 0.724 410 K HN 0.456 nan 8.250 nan 0.000 0.446 411 L N 1.194 122.098 121.223 -0.533 0.000 2.381 411 L HA 0.307 4.648 4.340 0.002 0.000 0.274 411 L C -0.958 175.500 176.870 -0.686 0.000 0.988 411 L CA -0.844 53.432 54.840 -0.939 0.000 0.824 411 L CB 2.068 43.429 42.059 -1.163 0.000 1.263 411 L HN 0.037 nan 8.230 nan 0.000 0.410 412 S N 2.430 117.736 115.700 -0.657 0.000 2.537 412 S HA 0.645 5.116 4.470 0.002 0.000 0.270 412 S C -0.754 173.943 174.600 0.162 0.000 1.142 412 S CA -1.051 57.040 58.200 -0.182 0.000 0.870 412 S CB 1.691 64.852 63.200 -0.065 0.000 1.112 412 S HN 0.504 nan 8.310 nan 0.000 0.466 413 M N 1.985 121.808 119.600 0.372 0.000 2.240 413 M HA 0.296 4.777 4.480 0.002 0.000 0.333 413 M C 0.393 176.958 176.300 0.442 0.000 1.110 413 M CA -0.220 55.375 55.300 0.492 0.000 1.173 413 M CB 0.120 32.952 32.600 0.387 0.000 1.458 413 M HN 0.859 nan 8.290 nan 0.000 0.458 414 F N 0.567 120.705 119.950 0.315 0.000 2.615 414 F HA 0.299 4.827 4.527 0.002 0.000 0.297 414 F C 0.866 176.931 175.800 0.442 0.000 1.124 414 F CA 0.654 58.859 58.000 0.341 0.000 1.451 414 F CB 0.380 39.508 39.000 0.213 0.000 1.103 414 F HN 0.556 nan 8.300 nan 0.000 0.569 415 G N -0.458 108.565 108.800 0.371 0.000 2.377 415 G HA2 0.454 4.415 3.960 0.002 0.000 0.297 415 G HA3 0.454 4.415 3.960 0.002 0.000 0.297 415 G C -2.318 172.784 174.900 0.337 0.000 1.547 415 G CA -0.627 44.686 45.100 0.355 0.000 0.833 415 G HN -0.040 nan 8.290 nan 0.000 0.583 416 V N 0.282 120.396 119.914 0.333 0.000 2.656 416 V HA 0.751 4.872 4.120 0.002 0.000 0.307 416 V C -0.198 176.149 176.094 0.422 0.000 1.051 416 V CA -0.665 61.834 62.300 0.331 0.000 0.893 416 V CB 2.225 34.236 31.823 0.312 0.000 0.999 416 V HN 0.906 nan 8.190 nan 0.000 0.426 417 T N 4.109 118.883 114.554 0.368 0.000 2.770 417 T HA 0.424 4.775 4.350 0.002 0.000 0.283 417 T C -0.911 173.990 174.700 0.335 0.000 0.988 417 T CA -0.223 62.099 62.100 0.371 0.000 0.957 417 T CB 0.679 69.694 68.868 0.246 0.000 0.930 417 T HN 0.534 nan 8.240 nan 0.000 0.443 418 Y N 4.077 124.545 120.300 0.280 0.000 2.327 418 Y HA 0.541 5.092 4.550 0.002 0.000 0.336 418 Y C -0.362 175.626 175.900 0.146 0.000 1.035 418 Y CA -1.198 57.047 58.100 0.241 0.000 1.165 418 Y CB 0.609 39.314 38.460 0.408 0.000 1.181 418 Y HN 0.614 nan 8.280 nan 0.000 0.494 419 L N 8.795 129.747 121.223 -0.450 0.000 2.260 419 L HA 0.558 4.899 4.340 0.002 0.000 0.289 419 L C -0.738 175.706 176.870 -0.710 0.000 1.057 419 L CA -0.243 54.364 54.840 -0.389 0.000 0.811 419 L CB 0.090 41.993 42.059 -0.259 0.000 1.184 419 L HN 0.879 nan 8.230 nan 0.000 0.429 420 R N 4.073 124.399 120.500 -0.291 0.000 2.734 420 R HA 0.366 4.707 4.340 0.002 0.000 0.271 420 R C -1.673 174.716 176.300 0.148 0.000 1.021 420 R CA -1.002 55.099 56.100 0.000 0.000 0.893 420 R CB 1.344 31.646 30.300 0.003 0.000 1.244 420 R HN 0.567 nan 8.270 nan 0.000 0.464 421 L N 2.577 123.886 121.223 0.143 0.000 2.540 421 L HA 0.267 4.608 4.340 0.002 0.000 0.276 421 L C -0.862 176.053 176.870 0.075 0.000 1.212 421 L CA 1.313 56.211 54.840 0.097 0.000 0.893 421 L CB 0.630 42.733 42.059 0.072 0.000 1.138 421 L HN 0.775 nan 8.230 nan 0.000 0.491 422 S N 1.747 117.479 115.700 0.053 0.000 2.611 422 S HA 0.417 4.888 4.470 0.002 0.000 0.268 422 S C 0.246 174.827 174.600 -0.031 0.000 1.156 422 S CA -0.593 57.626 58.200 0.031 0.000 0.817 422 S CB 0.746 63.989 63.200 0.073 0.000 1.122 422 S HN 0.566 nan 8.310 nan 0.000 0.466 423 D N 1.150 121.524 120.400 -0.043 0.000 2.133 423 D HA -0.104 4.537 4.640 0.002 0.000 0.195 423 D C 1.066 177.297 176.300 -0.115 0.000 0.997 423 D CA 1.693 55.644 54.000 -0.082 0.000 0.840 423 D CB -0.395 40.368 40.800 -0.061 0.000 0.947 423 D HN 0.603 nan 8.370 nan 0.000 0.452 424 D N 0.228 120.563 120.400 -0.109 0.000 2.123 424 D HA -0.127 4.514 4.640 0.002 0.000 0.196 424 D C 2.176 178.292 176.300 -0.306 0.000 0.992 424 D CA 0.273 54.133 54.000 -0.233 0.000 0.833 424 D CB -0.423 40.205 40.800 -0.287 0.000 0.954 424 D HN 0.131 nan 8.370 nan 0.000 0.455 425 L N 0.549 121.702 121.223 -0.118 0.000 2.042 425 L HA -0.129 4.212 4.340 0.002 0.000 0.210 425 L C 1.921 178.739 176.870 -0.087 0.000 1.076 425 L CA 1.518 56.368 54.840 0.017 0.000 0.749 425 L CB -0.402 41.722 42.059 0.107 0.000 0.893 425 L HN 0.037 nan 8.230 nan 0.000 0.432 426 L N -0.891 120.174 121.223 -0.263 0.000 2.599 426 L HA 0.033 4.374 4.340 0.002 0.000 0.230 426 L C 0.967 177.688 176.870 -0.249 0.000 1.141 426 L CA -0.256 54.286 54.840 -0.497 0.000 0.877 426 L CB -0.497 41.246 42.059 -0.526 0.000 1.009 426 L HN 0.333 nan 8.230 nan 0.000 0.447 427 Q N 0.759 120.474 119.800 -0.142 0.000 2.386 427 Q HA -0.105 4.236 4.340 0.002 0.000 0.282 427 Q C 1.090 177.095 176.000 0.008 0.000 1.050 427 Q CA 0.192 55.948 55.803 -0.078 0.000 0.918 427 Q CB 0.933 29.612 28.738 -0.099 0.000 1.266 427 Q HN 0.110 nan 8.270 nan 0.000 0.423 428 K N 1.279 121.693 120.400 0.024 0.000 2.001 428 K HA -0.243 4.078 4.320 0.002 0.000 0.214 428 K C 1.817 178.476 176.600 0.098 0.000 1.050 428 K CA 2.150 58.482 56.287 0.074 0.000 0.934 428 K CB -0.043 32.483 32.500 0.042 0.000 0.718 428 K HN 0.505 nan 8.250 nan 0.000 0.443 429 S N 0.905 116.642 115.700 0.061 0.000 2.355 429 S HA -0.088 4.383 4.470 0.002 0.000 0.222 429 S C 1.644 176.308 174.600 0.107 0.000 1.031 429 S CA 1.297 59.537 58.200 0.067 0.000 0.993 429 S CB -0.457 62.769 63.200 0.044 0.000 0.859 429 S HN 0.387 nan 8.310 nan 0.000 0.453 430 N N 0.935 119.693 118.700 0.096 0.000 2.104 430 N HA -0.066 4.675 4.740 0.002 0.000 0.190 430 N C 1.370 177.049 175.510 0.282 0.000 1.024 430 N CA 0.996 54.145 53.050 0.164 0.000 0.853 430 N CB -0.549 37.946 38.487 0.012 0.000 1.008 430 N HN 0.311 nan 8.380 nan 0.000 0.424 431 F N 2.232 122.216 119.950 0.055 0.000 2.234 431 F HA 0.013 4.541 4.527 0.003 0.000 0.299 431 F C 2.157 178.017 175.800 0.100 0.000 1.087 431 F CA 0.710 58.760 58.000 0.084 0.000 1.340 431 F CB -0.554 38.461 39.000 0.025 0.000 1.031 431 F HN 0.125 nan 8.300 nan 0.000 0.500 432 N N 0.834 119.595 118.700 0.101 0.000 2.120 432 N HA -0.206 4.535 4.740 0.002 0.000 0.188 432 N C 1.991 177.469 175.510 -0.054 0.000 1.024 432 N CA 1.844 54.886 53.050 -0.013 0.000 0.852 432 N CB -0.179 38.323 38.487 0.025 0.000 1.003 432 N HN 0.346 nan 8.380 nan 0.000 0.424 433 I N 0.025 120.611 120.570 0.027 0.000 2.353 433 I HA -0.201 3.970 4.170 0.002 0.000 0.248 433 I C 2.176 178.176 176.117 -0.195 0.000 1.119 433 I CA 0.612 61.911 61.300 -0.003 0.000 1.417 433 I CB -0.451 37.643 38.000 0.157 0.000 1.078 433 I HN 0.083 nan 8.210 nan 0.000 0.421 434 F N 2.367 122.141 119.950 -0.294 0.000 2.161 434 F HA -0.234 4.295 4.527 0.003 0.000 0.300 434 F C 2.391 177.903 175.800 -0.478 0.000 1.089 434 F CA 1.758 59.451 58.000 -0.512 0.000 1.282 434 F CB -0.213 38.622 39.000 -0.276 0.000 1.010 434 F HN -0.148 nan 8.300 nan 0.000 0.485 435 K N 0.139 120.252 120.400 -0.478 0.000 2.097 435 K HA -0.163 4.158 4.320 0.002 0.000 0.206 435 K C 2.027 178.346 176.600 -0.469 0.000 1.049 435 K CA 1.531 57.500 56.287 -0.530 0.000 0.933 435 K CB -0.121 32.130 32.500 -0.414 0.000 0.717 435 K HN 0.285 nan 8.250 nan 0.000 0.442 436 K N 0.093 120.276 120.400 -0.361 0.000 2.057 436 K HA -0.142 4.179 4.320 0.002 0.000 0.206 436 K C 1.953 178.339 176.600 -0.356 0.000 1.050 436 K CA 1.235 57.347 56.287 -0.292 0.000 0.935 436 K CB -0.234 32.159 32.500 -0.177 0.000 0.715 436 K HN 0.070 nan 8.250 nan 0.000 0.439 437 F N 1.991 121.543 119.950 -0.663 0.000 2.065 437 F HA -0.268 4.260 4.527 0.002 0.000 0.298 437 F C 1.889 177.251 175.800 -0.731 0.000 1.112 437 F CA 1.332 58.892 58.000 -0.734 0.000 1.212 437 F CB -0.583 37.690 39.000 -1.210 0.000 0.975 437 F HN -0.282 nan 8.300 nan 0.000 0.476 438 V N 0.754 119.976 119.914 -1.153 0.000 2.287 438 V HA -0.301 3.820 4.120 0.002 0.000 0.248 438 V C 2.458 177.903 176.094 -1.082 0.000 1.053 438 V CA 1.910 63.437 62.300 -1.289 0.000 1.027 438 V CB -1.028 30.155 31.823 -1.067 0.000 0.646 438 V HN 0.512 nan 8.190 nan 0.000 0.447 439 L N 0.137 120.957 121.223 -0.672 0.000 2.012 439 L HA -0.169 4.172 4.340 0.002 0.000 0.210 439 L C 2.414 179.052 176.870 -0.387 0.000 1.073 439 L CA 2.030 56.614 54.840 -0.426 0.000 0.748 439 L CB -0.710 41.180 42.059 -0.281 0.000 0.891 439 L HN 0.154 nan 8.230 nan 0.000 0.431 440 K N -0.980 119.180 120.400 -0.400 0.000 2.103 440 K HA -0.029 4.293 4.320 0.002 0.000 0.204 440 K C 2.068 178.450 176.600 -0.363 0.000 1.052 440 K CA 1.174 57.281 56.287 -0.300 0.000 0.945 440 K CB -0.505 31.872 32.500 -0.206 0.000 0.722 440 K HN 0.334 nan 8.250 nan 0.000 0.443 441 M N 0.331 119.578 119.600 -0.587 0.000 2.108 441 M HA -0.159 4.322 4.480 0.002 0.000 0.261 441 M C 1.517 177.512 176.300 -0.508 0.000 1.066 441 M CA 1.657 56.598 55.300 -0.598 0.000 1.107 441 M CB -1.153 30.891 32.600 -0.927 0.000 1.356 441 M HN 0.306 nan 8.290 nan 0.000 0.406 442 H N -0.162 118.480 119.070 -0.714 0.000 2.547 442 H HA 0.285 4.842 4.556 0.002 0.000 0.274 442 H C 0.819 175.912 175.328 -0.391 0.000 1.024 442 H CA -0.018 55.527 56.048 -0.838 0.000 1.155 442 H CB -0.019 29.232 29.762 -0.852 0.000 1.344 442 H HN 0.513 nan 8.280 nan 0.000 0.598 443 A N 1.545 124.253 122.820 -0.187 0.000 2.791 443 A HA -0.286 4.035 4.320 0.002 0.000 0.292 443 A C 0.553 178.087 177.584 -0.084 0.000 1.487 443 A CA 0.822 52.790 52.037 -0.115 0.000 0.760 443 A CB -1.904 17.049 19.000 -0.078 0.000 1.031 443 A HN 0.736 nan 8.150 nan 0.000 0.503 444 D N -2.644 117.694 120.400 -0.103 0.000 3.028 444 D HA -0.158 4.484 4.640 0.002 0.000 0.207 444 D C 0.212 176.483 176.300 -0.048 0.000 1.100 444 D CA 2.007 55.958 54.000 -0.081 0.000 0.995 444 D CB -0.639 40.120 40.800 -0.067 0.000 1.108 444 D HN 0.880 nan 8.370 nan 0.000 0.421 445 Q N 0.857 120.643 119.800 -0.023 0.000 2.260 445 Q HA 0.313 4.654 4.340 0.002 0.000 0.242 445 Q C 0.273 176.295 176.000 0.036 0.000 0.932 445 Q CA -0.285 55.524 55.803 0.010 0.000 0.891 445 Q CB 0.752 29.517 28.738 0.045 0.000 1.222 445 Q HN 0.112 nan 8.270 nan 0.000 0.453 446 D N 0.691 121.108 120.400 0.029 0.000 2.378 446 D HA -0.060 4.581 4.640 0.002 0.000 0.238 446 D C -0.129 176.234 176.300 0.105 0.000 1.180 446 D CA 0.024 54.062 54.000 0.064 0.000 0.895 446 D CB 0.187 41.009 40.800 0.035 0.000 1.192 446 D HN 0.340 nan 8.370 nan 0.000 0.438 447 Y N 0.947 121.276 120.300 0.049 0.000 2.895 447 Y HA -0.064 4.487 4.550 0.002 0.000 0.334 447 Y C -0.190 175.700 175.900 -0.017 0.000 1.261 447 Y CA -0.382 57.736 58.100 0.030 0.000 1.560 447 Y CB 0.286 38.781 38.460 0.058 0.000 1.253 447 Y HN 0.262 nan 8.280 nan 0.000 0.582 448 C N 8.184 126.988 119.300 -0.826 0.000 2.294 448 C HA 0.687 5.148 4.460 0.002 0.000 0.319 448 C C 1.257 175.707 174.990 -0.899 0.000 1.164 448 C CA -0.167 58.390 59.018 -0.769 0.000 1.497 448 C CB -1.180 26.127 27.740 -0.722 0.000 2.061 448 C HN 1.075 nan 8.230 nan 0.000 0.438 449 A N 4.415 126.737 122.820 -0.830 0.000 1.969 449 A HA -0.020 4.301 4.320 0.002 0.000 0.218 449 A C 1.179 178.636 177.584 -0.213 0.000 1.169 449 A CA 1.204 52.962 52.037 -0.465 0.000 0.635 449 A CB -0.278 18.639 19.000 -0.139 0.000 0.810 449 A HN 0.804 nan 8.150 nan 0.000 0.445 450 N N -0.007 118.550 118.700 -0.239 0.000 2.500 450 N HA 0.289 5.030 4.740 0.002 0.000 0.236 450 N C -2.377 172.926 175.510 -0.345 0.000 1.022 450 N CA -2.364 50.562 53.050 -0.207 0.000 0.935 450 N CB 1.283 39.669 38.487 -0.168 0.000 1.147 450 N HN -0.056 nan 8.380 nan 0.000 0.512 451 P HA -0.102 nan 4.420 nan 0.000 0.226 451 P C 1.099 177.918 177.300 -0.802 0.000 1.153 451 P CA 0.762 63.304 63.100 -0.930 0.000 0.777 451 P CB 0.358 31.750 31.700 -0.515 0.000 0.794 452 Q N 0.718 120.276 119.800 -0.402 0.000 2.181 452 Q HA -0.200 4.141 4.340 0.002 0.000 0.205 452 Q C 1.746 177.580 176.000 -0.278 0.000 0.980 452 Q CA 1.536 57.180 55.803 -0.265 0.000 0.862 452 Q CB -0.255 28.388 28.738 -0.158 0.000 0.905 452 Q HN 0.200 nan 8.270 nan 0.000 0.429 453 K N -0.133 120.077 120.400 -0.316 0.000 2.209 453 K HA -0.165 4.156 4.320 0.002 0.000 0.204 453 K C 0.948 177.449 176.600 -0.164 0.000 1.048 453 K CA 1.334 57.493 56.287 -0.213 0.000 0.940 453 K CB -0.001 32.382 32.500 -0.196 0.000 0.729 453 K HN 0.487 nan 8.250 nan 0.000 0.451 454 Y N -1.384 118.768 120.300 -0.247 0.000 2.658 454 Y HA 0.371 4.922 4.550 0.002 0.000 0.276 454 Y C -0.141 175.741 175.900 -0.030 0.000 1.167 454 Y CA -1.132 56.838 58.100 -0.215 0.000 1.230 454 Y CB -0.352 37.855 38.460 -0.422 0.000 1.144 454 Y HN -0.063 nan 8.280 nan 0.000 0.529 455 N N 1.569 120.226 118.700 -0.072 0.000 2.758 455 N HA -0.263 4.478 4.740 0.002 0.000 0.248 455 N C -1.308 174.302 175.510 0.166 0.000 1.076 455 N CA 0.860 53.933 53.050 0.038 0.000 0.696 455 N CB -1.960 36.577 38.487 0.083 0.000 0.979 455 N HN 0.726 nan 8.380 nan 0.000 0.550 456 H N -1.047 117.873 119.070 -0.250 0.000 2.591 456 H HA 0.603 5.160 4.556 0.002 0.000 0.241 456 H C 0.408 175.648 175.328 -0.146 0.000 1.292 456 H CA 0.065 56.026 56.048 -0.146 0.000 1.022 456 H CB 0.200 29.791 29.762 -0.284 0.000 1.875 456 H HN 0.463 nan 8.280 nan 0.000 0.570 457 A N 1.605 124.416 122.820 -0.015 0.000 2.445 457 A HA 0.363 4.684 4.320 0.002 0.000 0.242 457 A C 0.621 178.222 177.584 0.027 0.000 1.075 457 A CA -0.443 51.577 52.037 -0.028 0.000 0.777 457 A CB 0.001 18.978 19.000 -0.038 0.000 1.013 457 A HN 0.535 nan 8.150 nan 0.000 0.493 458 I N 1.110 121.694 120.570 0.022 0.000 2.321 458 I HA 0.631 4.802 4.170 0.002 0.000 0.291 458 I C -0.166 175.963 176.117 0.020 0.000 0.998 458 I CA -0.039 61.286 61.300 0.041 0.000 1.227 458 I CB 0.529 38.561 38.000 0.052 0.000 1.368 458 I HN 0.652 nan 8.210 nan 0.000 0.466 459 T N 3.713 118.277 114.554 0.016 0.000 2.924 459 T HA 0.688 5.039 4.350 0.002 0.000 0.291 459 T C -2.897 171.808 174.700 0.008 0.000 1.045 459 T CA -2.024 60.077 62.100 0.002 0.000 1.015 459 T CB 1.507 70.365 68.868 -0.015 0.000 1.103 459 T HN 0.466 nan 8.240 nan 0.000 0.496 460 P HA 0.215 nan 4.420 nan 0.000 0.268 460 P C -0.413 176.895 177.300 0.015 0.000 1.204 460 P CA -0.625 62.486 63.100 0.019 0.000 0.768 460 P CB 0.172 31.881 31.700 0.014 0.000 0.842 461 L N 4.425 125.676 121.223 0.047 0.000 2.513 461 L HA 0.058 4.399 4.340 0.002 0.000 0.272 461 L C 0.459 177.365 176.870 0.059 0.000 1.187 461 L CA 0.730 55.609 54.840 0.065 0.000 0.895 461 L CB -0.275 41.857 42.059 0.122 0.000 1.147 461 L HN 0.199 nan 8.230 nan 0.000 0.483 462 K N 5.792 126.206 120.400 0.024 0.000 2.090 462 K HA 0.462 4.783 4.320 0.002 0.000 0.250 462 K C -2.327 174.368 176.600 0.158 0.000 1.004 462 K CA -2.008 54.295 56.287 0.028 0.000 0.919 462 K CB 0.106 32.529 32.500 -0.129 0.000 1.045 462 K HN 0.374 nan 8.250 nan 0.000 0.471 463 P HA 0.006 nan 4.420 nan 0.000 0.268 463 P C -0.504 176.927 177.300 0.219 0.000 1.208 463 P CA 0.218 63.407 63.100 0.147 0.000 0.777 463 P CB 0.345 32.097 31.700 0.087 0.000 0.875 464 S N 0.869 116.633 115.700 0.108 0.000 2.558 464 S HA 0.276 4.747 4.470 0.002 0.000 0.288 464 S C 0.649 175.217 174.600 -0.053 0.000 1.318 464 S CA -0.255 57.910 58.200 -0.059 0.000 1.056 464 S CB 0.049 63.194 63.200 -0.092 0.000 0.853 464 S HN 0.593 nan 8.310 nan 0.000 0.505 465 A N 4.147 126.883 122.820 -0.140 0.000 2.327 465 A HA 0.534 4.855 4.320 0.002 0.000 0.255 465 A C -2.270 175.256 177.584 -0.096 0.000 1.099 465 A CA -1.390 50.610 52.037 -0.062 0.000 0.801 465 A CB -0.725 18.247 19.000 -0.046 0.000 1.062 465 A HN 0.533 nan 8.150 nan 0.000 0.496 466 P HA 0.050 nan 4.420 nan 0.000 0.268 466 P C -0.259 177.000 177.300 -0.070 0.000 1.208 466 P CA -0.204 62.868 63.100 -0.047 0.000 0.777 466 P CB 0.367 32.052 31.700 -0.024 0.000 0.875 467 K N 2.109 122.479 120.400 -0.049 0.000 2.485 467 K HA 0.128 4.449 4.320 0.002 0.000 0.277 467 K C 0.066 176.645 176.600 -0.036 0.000 0.990 467 K CA 0.333 56.593 56.287 -0.044 0.000 0.994 467 K CB 0.019 32.510 32.500 -0.015 0.000 0.906 467 K HN 0.429 nan 8.250 nan 0.000 0.488 468 I N 6.486 127.034 120.570 -0.037 0.000 2.312 468 I HA 0.177 4.348 4.170 0.002 0.000 0.290 468 I C -1.962 174.151 176.117 -0.008 0.000 1.008 468 I CA -2.345 58.941 61.300 -0.024 0.000 1.226 468 I CB 1.456 39.437 38.000 -0.031 0.000 1.371 468 I HN 0.289 nan 8.210 nan 0.000 0.468 469 P HA 0.037 nan 4.420 nan 0.000 0.268 469 P C 0.859 178.164 177.300 0.008 0.000 1.208 469 P CA -0.242 62.862 63.100 0.007 0.000 0.777 469 P CB 0.975 32.681 31.700 0.010 0.000 0.875 470 I N 2.238 122.816 120.570 0.013 0.000 2.264 470 I HA -0.289 3.882 4.170 0.002 0.000 0.248 470 I C 1.515 177.639 176.117 0.011 0.000 1.111 470 I CA 1.895 63.202 61.300 0.012 0.000 1.382 470 I CB -0.638 37.372 38.000 0.016 0.000 1.060 470 I HN 0.343 nan 8.210 nan 0.000 0.418 471 E N -0.423 119.787 120.200 0.016 0.000 2.153 471 E HA -0.152 4.199 4.350 0.002 0.000 0.194 471 E C 2.200 178.805 176.600 0.008 0.000 0.988 471 E CA 1.432 57.841 56.400 0.015 0.000 0.811 471 E CB -0.613 29.099 29.700 0.021 0.000 0.746 471 E HN 0.391 nan 8.360 nan 0.000 0.466 472 V N 0.922 120.839 119.914 0.006 0.000 2.407 472 V HA -0.168 3.953 4.120 0.002 0.000 0.245 472 V C 2.176 178.269 176.094 -0.002 0.000 1.041 472 V CA 1.155 63.456 62.300 0.002 0.000 1.040 472 V CB -0.486 31.337 31.823 0.001 0.000 0.671 472 V HN 0.237 nan 8.190 nan 0.000 0.455 473 L N -0.401 120.821 121.223 -0.002 0.000 2.013 473 L HA -0.222 4.119 4.340 0.002 0.000 0.212 473 L C 2.282 179.147 176.870 -0.009 0.000 1.073 473 L CA 1.697 56.534 54.840 -0.005 0.000 0.753 473 L CB -0.552 41.506 42.059 -0.002 0.000 0.890 473 L HN 0.306 nan 8.230 nan 0.000 0.432 474 L N -0.774 120.444 121.223 -0.008 0.000 2.552 474 L HA -0.080 4.261 4.340 0.002 0.000 0.227 474 L C 2.214 179.073 176.870 -0.019 0.000 1.146 474 L CA 0.329 55.159 54.840 -0.016 0.000 0.858 474 L CB -0.417 41.637 42.059 -0.009 0.000 0.969 474 L HN 0.304 nan 8.230 nan 0.000 0.451 475 E N 0.924 121.118 120.200 -0.011 0.000 2.209 475 E HA -0.199 4.152 4.350 0.002 0.000 0.196 475 E C 2.128 178.718 176.600 -0.017 0.000 0.993 475 E CA 1.064 57.458 56.400 -0.011 0.000 0.819 475 E CB -0.057 29.641 29.700 -0.004 0.000 0.745 475 E HN 0.505 nan 8.360 nan 0.000 0.477 476 A N 1.182 123.991 122.820 -0.017 0.000 2.239 476 A HA -0.091 4.230 4.320 0.002 0.000 0.209 476 A C 2.208 179.771 177.584 -0.036 0.000 1.171 476 A CA 1.323 53.349 52.037 -0.019 0.000 0.768 476 A CB -0.721 18.272 19.000 -0.012 0.000 0.790 476 A HN 0.344 nan 8.150 nan 0.000 0.478 477 T N -2.030 112.493 114.554 -0.052 0.000 3.072 477 T HA -0.022 4.329 4.350 0.002 0.000 0.266 477 T C 0.899 175.556 174.700 -0.072 0.000 1.127 477 T CA 0.643 62.694 62.100 -0.083 0.000 1.107 477 T CB -0.486 68.313 68.868 -0.115 0.000 0.910 477 T HN 0.462 nan 8.240 nan 0.000 0.513 478 K N 3.065 123.436 120.400 -0.048 0.000 2.453 478 K HA 0.123 4.444 4.320 0.002 0.000 0.280 478 K C -2.570 174.008 176.600 -0.036 0.000 1.045 478 K CA -1.528 54.736 56.287 -0.038 0.000 1.059 478 K CB 0.142 32.627 32.500 -0.024 0.000 0.901 478 K HN 0.124 nan 8.250 nan 0.000 0.475 479 P HA -0.022 nan 4.420 nan 0.000 0.266 479 P C -1.069 176.218 177.300 -0.022 0.000 1.195 479 P CA 0.036 63.118 63.100 -0.030 0.000 0.768 479 P CB 0.854 32.537 31.700 -0.029 0.000 0.838 480 T N -0.147 114.396 114.554 -0.018 0.000 2.906 480 T HA 0.574 4.925 4.350 0.002 0.000 0.295 480 T C -0.221 174.464 174.700 -0.026 0.000 1.061 480 T CA -1.050 61.034 62.100 -0.026 0.000 1.000 480 T CB 0.643 69.493 68.868 -0.031 0.000 1.103 480 T HN 0.066 nan 8.240 nan 0.000 0.486 481 L N 2.982 124.179 121.223 -0.043 0.000 2.416 481 L HA 0.368 4.709 4.340 0.002 0.000 0.272 481 L C -1.524 175.313 176.870 -0.056 0.000 1.161 481 L CA -1.750 53.068 54.840 -0.036 0.000 0.845 481 L CB 0.096 42.130 42.059 -0.041 0.000 1.119 481 L HN 0.559 nan 8.230 nan 0.000 0.464 482 P HA 0.089 nan 4.420 nan 0.000 0.272 482 P C -0.642 176.726 177.300 0.113 0.000 1.240 482 P CA -0.331 62.816 63.100 0.079 0.000 0.791 482 P CB 0.442 32.188 31.700 0.078 0.000 0.978 483 F N 0.955 121.101 119.950 0.326 0.000 2.563 483 F HA 0.152 4.680 4.527 0.002 0.000 0.363 483 F C -1.345 174.719 175.800 0.439 0.000 1.123 483 F CA -1.256 56.962 58.000 0.363 0.000 1.307 483 F CB -0.801 38.459 39.000 0.435 0.000 1.115 483 F HN 0.186 nan 8.300 nan 0.000 0.592 484 P HA -0.056 nan 4.420 nan 0.000 0.268 484 P C -0.732 176.878 177.300 0.517 0.000 1.205 484 P CA -0.084 63.260 63.100 0.406 0.000 0.771 484 P CB 0.475 32.319 31.700 0.241 0.000 0.858 485 W N 3.056 124.436 121.300 0.133 0.000 2.551 485 W HA 0.346 5.007 4.660 0.001 0.000 0.330 485 W C 0.044 176.612 176.519 0.082 0.000 1.063 485 W CA -0.881 56.534 57.345 0.116 0.000 1.222 485 W CB 1.495 31.020 29.460 0.108 0.000 1.349 485 W HN 0.203 nan 8.180 nan 0.000 0.536 486 L N 4.972 126.297 121.223 0.171 0.000 2.473 486 L HA -0.002 4.339 4.340 0.002 0.000 0.268 486 L C -0.835 176.147 176.870 0.186 0.000 1.215 486 L CA -0.938 53.978 54.840 0.128 0.000 0.823 486 L CB 0.359 42.442 42.059 0.040 0.000 1.099 486 L HN 0.242 nan 8.230 nan 0.000 0.483 487 P HA -0.048 nan 4.420 nan 0.000 0.231 487 P C -0.456 176.909 177.300 0.107 0.000 1.168 487 P CA 0.856 64.029 63.100 0.123 0.000 0.779 487 P CB 0.271 32.022 31.700 0.085 0.000 0.844 488 E N -2.428 117.825 120.200 0.088 0.000 2.390 488 E HA 0.354 4.705 4.350 0.002 0.000 0.280 488 E C -1.108 175.522 176.600 0.051 0.000 0.992 488 E CA -0.889 55.554 56.400 0.071 0.000 0.790 488 E CB 0.848 30.579 29.700 0.051 0.000 1.248 488 E HN -0.342 nan 8.360 nan 0.000 0.447 489 T N 0.153 114.734 114.554 0.045 0.000 2.898 489 T HA 0.030 4.381 4.350 0.002 0.000 0.301 489 T C 0.638 175.342 174.700 0.006 0.000 1.049 489 T CA 0.369 62.480 62.100 0.019 0.000 1.095 489 T CB 0.447 69.329 68.868 0.023 0.000 0.976 489 T HN 0.623 nan 8.240 nan 0.000 0.539 490 D N 2.571 122.963 120.400 -0.012 0.000 2.340 490 D HA 0.008 4.649 4.640 0.002 0.000 0.220 490 D C 0.443 176.729 176.300 -0.024 0.000 1.039 490 D CA 0.320 54.309 54.000 -0.017 0.000 0.866 490 D CB 0.082 40.866 40.800 -0.027 0.000 0.913 490 D HN 0.330 nan 8.370 nan 0.000 0.523 491 M N 1.092 120.677 119.600 -0.026 0.000 2.944 491 M HA 0.246 4.727 4.480 0.002 0.000 0.235 491 M C -0.515 175.771 176.300 -0.024 0.000 1.188 491 M CA -0.397 54.880 55.300 -0.039 0.000 0.688 491 M CB 0.893 33.455 32.600 -0.064 0.000 1.406 491 M HN -0.186 nan 8.290 nan 0.000 0.479 492 K N 0.339 120.735 120.400 -0.007 0.000 2.319 492 K HA 0.165 4.486 4.320 0.002 0.000 0.265 492 K C 1.508 178.108 176.600 -0.001 0.000 1.000 492 K CA -0.229 56.065 56.287 0.012 0.000 0.943 492 K CB 1.661 34.171 32.500 0.017 0.000 0.950 492 K HN 0.285 nan 8.250 nan 0.000 0.485 493 V N -1.195 118.731 119.914 0.020 0.000 2.490 493 V HA -0.204 3.918 4.120 0.002 0.000 0.250 493 V C 0.953 177.037 176.094 -0.017 0.000 1.061 493 V CA 1.487 63.781 62.300 -0.009 0.000 1.064 493 V CB -0.392 31.443 31.823 0.020 0.000 0.670 493 V HN 0.592 nan 8.190 nan 0.000 0.461 494 D N 1.159 121.560 120.400 0.002 0.000 2.149 494 D HA 0.350 4.991 4.640 0.002 0.000 0.291 494 D C 0.809 177.102 176.300 -0.012 0.000 1.134 494 D CA 0.805 54.803 54.000 -0.003 0.000 1.056 494 D CB -0.275 40.531 40.800 0.009 0.000 1.151 494 D HN 0.479 nan 8.370 nan 0.000 0.479 495 G N 0.000 108.795 108.800 -0.008 0.000 5.446 495 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 495 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 495 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925