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 2csu_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDYFFNPKGI AVIGASNDPK KLGYEVFKNL KEYKKGKVYP VNIKEEEVQG DATA SEQUENCE VKAYKSVKDI PDEIDLAIIV VPKRFVKDTL IQCGEKGVKG VVIITAGFGE DATA SEQUENCE TGEEGKREEK ELVEIAHKYG XRIIGPNCVG IXNTHVDLNA TFITVAKKGN DATA SEQUENCE VAFISQSGAL GAGIVYKTIK EDIGFSKFIS VGNXADVDFA ELXEYLADTE DATA SEQUENCE EDKAIALYIE GVRNGKKFXE VAKRVTKKKP IIALKAGKXX XXXXXXXXXX DATA SEQUENCE XXXXXXXKIY EAAFKQSGVL VANTIDEXLS XARAFSQPLP RGNKVAIXTN DATA SEQUENCE AGGPGVLTAD ELDKRGLKLA TLEEKTIEEL RSFLPPXAAV KNPVDXIASA DATA SEQUENCE RGEDYYRTAK LLLQDPNVDX LIAICVVPTF AGXTLTEHAE GIIRAVKEVN DATA SEQUENCE NEKPVLAXFX AGYVSEKAKE LLEKNGIPTY ERPEDVASAA YALVEQAKNV DATA SEQUENCE GI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.183 176.870 -1.145 0.000 1.165 2 L CA 0.000 54.233 54.840 -1.012 0.000 0.813 2 L CB 0.000 41.754 42.059 -0.509 0.000 0.961 3 D N 0.726 120.704 120.400 -0.704 0.000 2.389 3 D HA -0.174 4.469 4.640 0.005 0.000 0.221 3 D C 1.753 177.940 176.300 -0.189 0.000 0.974 3 D CA 1.506 55.386 54.000 -0.200 0.000 0.923 3 D CB 0.186 41.057 40.800 0.119 0.000 0.892 3 D HN 0.619 nan 8.370 nan 0.000 0.518 4 Y N -2.808 117.402 120.300 -0.149 0.000 2.544 4 Y HA 0.173 4.726 4.550 0.005 0.000 0.286 4 Y C 1.375 177.081 175.900 -0.325 0.000 1.141 4 Y CA -0.043 57.923 58.100 -0.223 0.000 1.299 4 Y CB -0.908 37.363 38.460 -0.315 0.000 1.030 4 Y HN -0.101 nan 8.280 nan 0.000 0.543 5 F N -0.650 119.074 119.950 -0.378 0.000 2.270 5 F HA 0.091 4.621 4.527 0.005 0.000 0.295 5 F C 1.285 176.688 175.800 -0.661 0.000 1.087 5 F CA 0.884 58.530 58.000 -0.590 0.000 1.365 5 F CB -0.424 37.933 39.000 -1.071 0.000 1.056 5 F HN -0.005 nan 8.300 nan 0.000 0.506 6 F N -1.615 118.394 119.950 0.098 0.000 2.678 6 F HA 0.206 4.736 4.527 0.005 0.000 0.291 6 F C 0.813 176.686 175.800 0.122 0.000 1.123 6 F CA 0.260 58.321 58.000 0.100 0.000 1.395 6 F CB -0.181 38.911 39.000 0.154 0.000 1.121 6 F HN -0.190 nan 8.300 nan 0.000 0.592 7 N N 0.815 119.669 118.700 0.256 0.000 2.610 7 N HA 0.168 4.911 4.740 0.005 0.000 0.307 7 N C -2.812 172.823 175.510 0.208 0.000 1.813 7 N CA -0.836 52.371 53.050 0.261 0.000 0.901 7 N CB 0.691 39.331 38.487 0.255 0.000 1.354 7 N HN 0.010 nan 8.380 nan 0.000 0.491 8 P HA 0.077 nan 4.420 nan 0.000 0.269 8 P C 0.479 177.908 177.300 0.214 0.000 1.209 8 P CA -0.011 63.171 63.100 0.136 0.000 0.776 8 P CB 1.863 33.585 31.700 0.037 0.000 0.876 9 K N 1.641 122.128 120.400 0.144 0.000 2.020 9 K HA 0.141 4.464 4.320 0.005 0.000 0.206 9 K C 1.291 177.973 176.600 0.137 0.000 1.038 9 K CA 0.959 57.322 56.287 0.127 0.000 0.947 9 K CB -0.323 32.228 32.500 0.084 0.000 0.744 9 K HN 0.594 nan 8.250 nan 0.000 0.442 10 G N 2.136 111.007 108.800 0.118 0.000 2.609 10 G HA2 0.553 4.516 3.960 0.005 0.000 0.308 10 G HA3 0.553 4.516 3.960 0.005 0.000 0.308 10 G C -0.781 174.189 174.900 0.116 0.000 1.369 10 G CA -0.692 44.489 45.100 0.134 0.000 0.958 10 G HN 0.278 nan 8.290 nan 0.000 0.499 11 I N 0.282 120.921 120.570 0.116 0.000 2.603 11 I HA 0.910 5.083 4.170 0.005 0.000 0.300 11 I C -0.151 176.052 176.117 0.144 0.000 1.017 11 I CA -1.333 60.020 61.300 0.089 0.000 1.098 11 I CB 2.600 40.624 38.000 0.041 0.000 1.279 11 I HN 0.527 nan 8.210 nan 0.000 0.437 12 A N 5.495 128.387 122.820 0.120 0.000 2.318 12 A HA 0.695 5.018 4.320 0.005 0.000 0.317 12 A C -0.648 177.010 177.584 0.123 0.000 1.159 12 A CA -0.573 51.553 52.037 0.148 0.000 0.799 12 A CB 1.499 20.552 19.000 0.089 0.000 1.194 12 A HN 0.599 nan 8.150 nan 0.000 0.479 13 V N 4.919 124.927 119.914 0.156 0.000 2.259 13 V HA 0.180 4.303 4.120 0.005 0.000 0.267 13 V C -0.033 176.108 176.094 0.078 0.000 1.051 13 V CA -0.045 62.340 62.300 0.141 0.000 0.830 13 V CB 0.125 32.096 31.823 0.247 0.000 1.080 13 V HN 0.743 nan 8.190 nan 0.000 0.467 14 I N 4.671 125.279 120.570 0.065 0.000 2.471 14 I HA 0.391 4.564 4.170 0.005 0.000 0.294 14 I C 1.326 177.467 176.117 0.041 0.000 1.123 14 I CA 0.873 62.197 61.300 0.039 0.000 1.336 14 I CB 0.060 38.081 38.000 0.035 0.000 1.430 14 I HN 0.821 nan 8.210 nan 0.000 0.533 15 G N 4.330 113.138 108.800 0.013 0.000 2.164 15 G HA2 -0.084 3.879 3.960 0.005 0.000 0.154 15 G HA3 -0.084 3.879 3.960 0.005 0.000 0.154 15 G C 0.310 175.221 174.900 0.019 0.000 1.014 15 G CA -0.297 44.815 45.100 0.020 0.000 0.683 15 G HN 0.863 nan 8.290 nan 0.000 0.500 16 A N 0.708 123.511 122.820 -0.029 0.000 2.545 16 A HA 0.619 4.942 4.320 0.005 0.000 0.253 16 A C 0.910 178.472 177.584 -0.036 0.000 1.074 16 A CA 1.287 53.285 52.037 -0.065 0.000 0.760 16 A CB 0.054 18.819 19.000 -0.393 0.000 1.005 16 A HN 2.020 nan 8.150 nan 0.000 0.506 17 S N 1.160 116.909 115.700 0.080 0.000 2.599 17 S HA 0.444 4.917 4.470 0.005 0.000 0.294 17 S C 0.064 174.783 174.600 0.199 0.000 1.094 17 S CA -0.362 57.890 58.200 0.087 0.000 0.931 17 S CB 1.322 64.561 63.200 0.064 0.000 1.093 17 S HN 0.853 nan 8.310 nan 0.000 0.488 18 N N 0.209 118.969 118.700 0.100 0.000 2.327 18 N HA 0.083 4.826 4.740 0.005 0.000 0.231 18 N C -0.769 174.639 175.510 -0.171 0.000 1.130 18 N CA -0.515 52.576 53.050 0.068 0.000 0.845 18 N CB 0.178 38.696 38.487 0.051 0.000 1.073 18 N HN 0.520 nan 8.380 nan 0.000 0.496 19 D N 1.231 121.536 120.400 -0.159 0.000 2.280 19 D HA 0.210 4.853 4.640 0.005 0.000 0.236 19 D C -1.880 174.212 176.300 -0.347 0.000 1.082 19 D CA -2.328 51.546 54.000 -0.210 0.000 0.834 19 D CB 2.090 42.844 40.800 -0.077 0.000 1.100 19 D HN 0.040 nan 8.370 nan 0.000 0.486 20 P HA 0.016 nan 4.420 nan 0.000 0.239 20 P C 0.475 177.732 177.300 -0.073 0.000 1.184 20 P CA 0.814 63.708 63.100 -0.343 0.000 0.760 20 P CB 0.372 31.918 31.700 -0.255 0.000 0.884 21 K N -1.121 119.244 120.400 -0.058 0.000 2.367 21 K HA 0.128 4.451 4.320 0.005 0.000 0.195 21 K C 0.415 177.017 176.600 0.002 0.000 1.060 21 K CA 0.237 56.514 56.287 -0.015 0.000 1.022 21 K CB 0.503 32.988 32.500 -0.026 0.000 0.894 21 K HN 0.155 nan 8.250 nan 0.000 0.540 22 K N 1.434 121.848 120.400 0.024 0.000 2.182 22 K HA 0.253 4.576 4.320 0.005 0.000 0.262 22 K C 0.818 177.461 176.600 0.071 0.000 0.957 22 K CA -0.279 56.028 56.287 0.033 0.000 0.842 22 K CB 1.933 34.457 32.500 0.040 0.000 1.099 22 K HN -0.086 nan 8.250 nan 0.000 0.438 23 L N 1.555 122.770 121.223 -0.013 0.000 2.129 23 L HA -0.211 4.132 4.340 0.005 0.000 0.212 23 L C 2.269 179.202 176.870 0.106 0.000 1.087 23 L CA 1.659 56.472 54.840 -0.045 0.000 0.757 23 L CB -0.710 41.212 42.059 -0.227 0.000 0.896 23 L HN 0.988 nan 8.230 nan 0.000 0.434 24 G N -0.789 108.079 108.800 0.115 0.000 2.475 24 G HA2 -0.359 3.604 3.960 0.005 0.000 0.220 24 G HA3 -0.359 3.604 3.960 0.005 0.000 0.220 24 G C 1.303 176.335 174.900 0.220 0.000 1.125 24 G CA 0.983 46.172 45.100 0.148 0.000 0.755 24 G HN 0.340 nan 8.290 nan 0.000 0.565 25 Y N 1.390 121.753 120.300 0.104 0.000 2.079 25 Y HA -0.111 4.441 4.550 0.004 0.000 0.267 25 Y C 2.817 178.827 175.900 0.184 0.000 1.104 25 Y CA 1.963 60.144 58.100 0.135 0.000 1.086 25 Y CB -0.563 37.952 38.460 0.092 0.000 0.989 25 Y HN 0.150 nan 8.280 nan 0.000 0.477 26 E N 0.103 120.274 120.200 -0.048 0.000 2.086 26 E HA -0.252 4.101 4.350 0.005 0.000 0.205 26 E C 2.402 179.000 176.600 -0.004 0.000 1.027 26 E CA 1.994 58.325 56.400 -0.114 0.000 0.830 26 E CB -0.957 28.826 29.700 0.140 0.000 0.751 26 E HN 0.447 nan 8.360 nan 0.000 0.456 27 V N 1.017 121.019 119.914 0.147 0.000 2.278 27 V HA -0.280 3.843 4.120 0.005 0.000 0.251 27 V C 2.203 178.375 176.094 0.129 0.000 1.062 27 V CA 2.233 64.634 62.300 0.168 0.000 1.038 27 V CB -0.623 31.337 31.823 0.227 0.000 0.646 27 V HN 0.179 nan 8.190 nan 0.000 0.447 28 F N 0.723 120.669 119.950 -0.007 0.000 2.163 28 F HA -0.078 4.452 4.527 0.005 0.000 0.297 28 F C 2.446 178.207 175.800 -0.065 0.000 1.094 28 F CA 2.005 59.995 58.000 -0.016 0.000 1.290 28 F CB -0.401 38.604 39.000 0.008 0.000 1.017 28 F HN -0.027 nan 8.300 nan 0.000 0.483 29 K N 0.249 120.525 120.400 -0.207 0.000 2.059 29 K HA -0.257 4.066 4.320 0.005 0.000 0.212 29 K C 1.850 178.296 176.600 -0.257 0.000 1.050 29 K CA 1.900 57.999 56.287 -0.314 0.000 0.927 29 K CB -0.307 31.949 32.500 -0.407 0.000 0.714 29 K HN 0.272 nan 8.250 nan 0.000 0.447 30 N N 0.687 119.289 118.700 -0.163 0.000 2.309 30 N HA -0.116 4.627 4.740 0.005 0.000 0.182 30 N C 1.580 177.024 175.510 -0.110 0.000 1.018 30 N CA 0.840 53.831 53.050 -0.099 0.000 0.876 30 N CB -0.017 38.448 38.487 -0.037 0.000 0.972 30 N HN 0.261 nan 8.380 nan 0.000 0.434 31 L N 0.632 121.750 121.223 -0.175 0.000 2.599 31 L HA 0.077 4.420 4.340 0.005 0.000 0.230 31 L C 1.648 178.371 176.870 -0.245 0.000 1.141 31 L CA 0.285 55.031 54.840 -0.157 0.000 0.877 31 L CB -0.033 41.949 42.059 -0.128 0.000 1.009 31 L HN -0.041 nan 8.230 nan 0.000 0.447 32 K N 0.588 120.763 120.400 -0.376 0.000 2.589 32 K HA -0.071 4.251 4.320 0.005 0.000 0.192 32 K C 0.627 177.136 176.600 -0.152 0.000 1.029 32 K CA 0.667 56.749 56.287 -0.342 0.000 1.031 32 K CB 0.172 32.461 32.500 -0.351 0.000 0.821 32 K HN 0.440 nan 8.250 nan 0.000 0.502 33 E N -1.083 119.070 120.200 -0.079 0.000 2.641 33 E HA -0.004 4.348 4.350 0.005 0.000 0.224 33 E C -0.825 175.803 176.600 0.047 0.000 0.951 33 E CA -0.233 56.153 56.400 -0.023 0.000 1.102 33 E CB 0.436 30.126 29.700 -0.016 0.000 1.091 33 E HN 0.112 nan 8.360 nan 0.000 0.507 34 Y N 2.857 123.108 120.300 -0.082 0.000 2.600 34 Y HA 0.102 4.655 4.550 0.005 0.000 0.351 34 Y C 0.656 176.524 175.900 -0.054 0.000 1.042 34 Y CA -0.487 57.583 58.100 -0.050 0.000 1.333 34 Y CB 0.329 38.766 38.460 -0.039 0.000 1.172 34 Y HN -0.220 nan 8.280 nan 0.000 0.517 35 K N 2.962 123.151 120.400 -0.352 0.000 2.379 35 K HA 0.040 4.363 4.320 0.005 0.000 0.194 35 K C 1.108 177.408 176.600 -0.500 0.000 1.031 35 K CA 0.193 56.275 56.287 -0.341 0.000 1.037 35 K CB 0.305 32.694 32.500 -0.184 0.000 0.824 35 K HN 0.375 nan 8.250 nan 0.000 0.516 36 K N 1.248 121.146 120.400 -0.836 0.000 2.555 36 K HA 0.042 4.365 4.320 0.005 0.000 0.193 36 K C 0.639 176.890 176.600 -0.583 0.000 1.032 36 K CA 0.182 56.100 56.287 -0.614 0.000 1.004 36 K CB -0.051 32.198 32.500 -0.418 0.000 0.804 36 K HN 0.326 nan 8.250 nan 0.000 0.496 37 G N -0.948 107.349 108.800 -0.838 0.000 2.608 37 G HA2 0.316 4.279 3.960 0.005 0.000 0.291 37 G HA3 0.316 4.279 3.960 0.005 0.000 0.291 37 G C -1.462 173.371 174.900 -0.111 0.000 1.425 37 G CA -0.833 44.135 45.100 -0.220 0.000 0.787 37 G HN -0.183 nan 8.290 nan 0.000 0.484 38 K N 0.195 120.583 120.400 -0.020 0.000 2.172 38 K HA 0.596 4.919 4.320 0.005 0.000 0.276 38 K C -0.711 175.756 176.600 -0.221 0.000 1.013 38 K CA -0.463 55.728 56.287 -0.161 0.000 0.913 38 K CB 2.152 34.553 32.500 -0.166 0.000 1.055 38 K HN 0.246 nan 8.250 nan 0.000 0.461 39 V N 3.703 123.408 119.914 -0.349 0.000 2.540 39 V HA 0.394 4.517 4.120 0.005 0.000 0.302 39 V C -1.276 174.647 176.094 -0.284 0.000 1.035 39 V CA -0.973 61.222 62.300 -0.174 0.000 0.873 39 V CB 1.072 32.921 31.823 0.043 0.000 0.992 39 V HN 0.569 nan 8.190 nan 0.000 0.428 40 Y N 5.061 125.547 120.300 0.309 0.000 2.406 40 Y HA 0.597 5.150 4.550 0.005 0.000 0.340 40 Y C -2.417 173.598 175.900 0.192 0.000 0.975 40 Y CA -2.695 55.590 58.100 0.309 0.000 1.056 40 Y CB 2.490 41.155 38.460 0.342 0.000 1.210 40 Y HN 0.421 nan 8.280 nan 0.000 0.448 41 P HA 0.379 nan 4.420 nan 0.000 0.279 41 P C -1.061 176.208 177.300 -0.053 0.000 1.252 41 P CA -0.432 62.480 63.100 -0.312 0.000 0.811 41 P CB 2.396 33.456 31.700 -1.068 0.000 1.035 42 V N 2.713 122.587 119.914 -0.067 0.000 2.524 42 V HA 0.429 4.552 4.120 0.005 0.000 0.297 42 V C -0.243 175.820 176.094 -0.052 0.000 1.035 42 V CA -0.419 61.878 62.300 -0.006 0.000 0.867 42 V CB 1.319 33.157 31.823 0.026 0.000 1.004 42 V HN 0.660 nan 8.190 nan 0.000 0.426 43 N N 3.946 122.611 118.700 -0.058 0.000 2.397 43 N HA 0.456 5.199 4.740 0.005 0.000 0.291 43 N C 0.639 176.107 175.510 -0.071 0.000 1.065 43 N CA -0.515 52.493 53.050 -0.070 0.000 0.884 43 N CB 2.418 40.861 38.487 -0.075 0.000 1.551 43 N HN 0.514 nan 8.380 nan 0.000 0.487 44 I N 2.528 123.040 120.570 -0.096 0.000 2.226 44 I HA -0.246 3.927 4.170 0.005 0.000 0.245 44 I C 1.446 177.518 176.117 -0.076 0.000 1.100 44 I CA 1.328 62.566 61.300 -0.103 0.000 1.374 44 I CB 0.049 37.949 38.000 -0.167 0.000 1.057 44 I HN 0.521 nan 8.210 nan 0.000 0.413 45 K N 0.995 121.354 120.400 -0.068 0.000 2.832 45 K HA 0.402 4.725 4.320 0.005 0.000 0.211 45 K C -0.596 175.978 176.600 -0.043 0.000 1.112 45 K CA -0.148 56.109 56.287 -0.050 0.000 1.108 45 K CB 0.349 32.823 32.500 -0.043 0.000 0.899 45 K HN 0.174 nan 8.250 nan 0.000 0.464 46 E N 1.877 122.048 120.200 -0.049 0.000 2.307 46 E HA 0.020 4.373 4.350 0.005 0.000 0.280 46 E C -0.619 175.944 176.600 -0.061 0.000 0.900 46 E CA -0.459 55.912 56.400 -0.048 0.000 0.790 46 E CB 1.536 31.209 29.700 -0.045 0.000 1.261 46 E HN 0.356 nan 8.360 nan 0.000 0.405 47 E N 2.419 122.583 120.200 -0.058 0.000 2.444 47 E HA 0.131 4.484 4.350 0.005 0.000 0.191 47 E C -0.331 176.218 176.600 -0.085 0.000 1.041 47 E CA 0.266 56.619 56.400 -0.078 0.000 0.883 47 E CB 0.701 30.363 29.700 -0.064 0.000 1.024 47 E HN 0.367 nan 8.360 nan 0.000 0.470 48 E N 0.615 120.777 120.200 -0.064 0.000 2.313 48 E HA 0.181 4.534 4.350 0.005 0.000 0.280 48 E C 0.054 176.634 176.600 -0.032 0.000 0.898 48 E CA -0.245 56.125 56.400 -0.050 0.000 0.803 48 E CB 2.456 32.141 29.700 -0.025 0.000 1.286 48 E HN -0.127 nan 8.360 nan 0.000 0.401 49 V N 2.657 122.546 119.914 -0.043 0.000 2.251 49 V HA -0.127 3.996 4.120 0.005 0.000 0.237 49 V C 0.999 177.147 176.094 0.089 0.000 1.040 49 V CA 1.435 63.717 62.300 -0.029 0.000 1.005 49 V CB -0.139 31.567 31.823 -0.195 0.000 0.645 49 V HN 0.741 nan 8.190 nan 0.000 0.458 50 Q N -0.362 119.536 119.800 0.164 0.000 3.112 50 Q HA 0.430 4.773 4.340 0.005 0.000 0.300 50 Q C 0.168 176.274 176.000 0.177 0.000 0.760 50 Q CA 0.482 56.408 55.803 0.206 0.000 0.979 50 Q CB 0.675 29.604 28.738 0.319 0.000 1.512 50 Q HN 0.697 nan 8.270 nan 0.000 0.378 51 G N -0.342 108.531 108.800 0.121 0.000 2.168 51 G HA2 -0.170 3.793 3.960 0.005 0.000 0.197 51 G HA3 -0.170 3.793 3.960 0.005 0.000 0.197 51 G C -0.523 174.434 174.900 0.095 0.000 0.997 51 G CA -0.023 45.134 45.100 0.095 0.000 0.658 51 G HN 0.814 nan 8.290 nan 0.000 0.513 52 V N 0.897 120.875 119.914 0.107 0.000 2.851 52 V HA 0.684 4.807 4.120 0.005 0.000 0.307 52 V C 0.072 176.172 176.094 0.009 0.000 1.129 52 V CA -0.476 61.879 62.300 0.092 0.000 0.932 52 V CB 1.752 33.695 31.823 0.201 0.000 1.024 52 V HN 0.830 nan 8.190 nan 0.000 0.426 53 K N 5.411 125.785 120.400 -0.043 0.000 2.448 53 K HA 0.653 4.976 4.320 0.005 0.000 0.278 53 K C -0.205 176.234 176.600 -0.268 0.000 1.009 53 K CA 0.664 56.863 56.287 -0.147 0.000 0.995 53 K CB 1.021 33.413 32.500 -0.180 0.000 0.917 53 K HN 0.971 nan 8.250 nan 0.000 0.481 54 A N 3.115 125.772 122.820 -0.271 0.000 2.325 54 A HA 0.496 4.819 4.320 0.005 0.000 0.333 54 A C -1.354 176.027 177.584 -0.338 0.000 1.155 54 A CA -0.877 50.988 52.037 -0.286 0.000 0.814 54 A CB 0.353 19.252 19.000 -0.168 0.000 1.206 54 A HN 0.654 nan 8.150 nan 0.000 0.482 55 Y N 0.828 121.096 120.300 -0.054 0.000 2.310 55 Y HA 0.343 4.896 4.550 0.005 0.000 0.326 55 Y C 1.402 177.261 175.900 -0.068 0.000 1.151 55 Y CA -0.262 57.799 58.100 -0.065 0.000 1.195 55 Y CB 1.639 40.051 38.460 -0.079 0.000 1.210 55 Y HN 0.855 nan 8.280 nan 0.000 0.483 56 K N 0.495 120.959 120.400 0.106 0.000 2.057 56 K HA -0.019 4.304 4.320 0.005 0.000 0.206 56 K C 0.400 177.004 176.600 0.006 0.000 1.050 56 K CA 0.912 57.214 56.287 0.024 0.000 0.935 56 K CB 0.148 32.653 32.500 0.008 0.000 0.715 56 K HN 0.516 nan 8.250 nan 0.000 0.439 57 S N -2.130 113.580 115.700 0.017 0.000 2.661 57 S HA 0.237 4.710 4.470 0.005 0.000 0.285 57 S C 0.197 174.767 174.600 -0.050 0.000 1.138 57 S CA -0.694 57.490 58.200 -0.025 0.000 0.855 57 S CB 1.604 64.777 63.200 -0.044 0.000 1.136 57 S HN -0.073 nan 8.310 nan 0.000 0.484 58 V N 2.768 122.642 119.914 -0.068 0.000 2.970 58 V HA 0.029 4.152 4.120 0.005 0.000 0.260 58 V C 1.464 177.464 176.094 -0.156 0.000 1.100 58 V CA 2.016 64.256 62.300 -0.101 0.000 1.122 58 V CB -0.628 31.150 31.823 -0.076 0.000 0.721 58 V HN 0.808 nan 8.190 nan 0.000 0.483 59 K N -1.192 119.127 120.400 -0.136 0.000 2.417 59 K HA 0.155 4.478 4.320 0.005 0.000 0.196 59 K C 0.559 177.059 176.600 -0.168 0.000 1.023 59 K CA 0.492 56.692 56.287 -0.144 0.000 1.122 59 K CB 0.215 32.650 32.500 -0.108 0.000 0.850 59 K HN 0.349 nan 8.250 nan 0.000 0.521 60 D N 1.252 121.519 120.400 -0.220 0.000 2.423 60 D HA 0.123 4.766 4.640 0.005 0.000 0.212 60 D C 0.581 176.600 176.300 -0.468 0.000 1.060 60 D CA -0.066 53.795 54.000 -0.230 0.000 0.872 60 D CB 0.365 41.107 40.800 -0.097 0.000 1.012 60 D HN 0.163 nan 8.370 nan 0.000 0.503 61 I N 3.289 123.373 120.570 -0.810 0.000 2.828 61 I HA -0.085 4.088 4.170 0.005 0.000 0.292 61 I C -1.264 174.479 176.117 -0.625 0.000 1.206 61 I CA -0.763 59.791 61.300 -1.244 0.000 1.420 61 I CB 0.466 37.822 38.000 -1.073 0.000 1.368 61 I HN -0.228 nan 8.210 nan 0.000 0.556 62 P HA -0.081 nan 4.420 nan 0.000 0.223 62 P C -0.179 177.013 177.300 -0.180 0.000 1.144 62 P CA 1.226 64.195 63.100 -0.218 0.000 0.783 62 P CB 0.139 31.780 31.700 -0.097 0.000 0.771 63 D N -1.555 118.691 120.400 -0.257 0.000 2.595 63 D HA 0.261 4.904 4.640 0.005 0.000 0.268 63 D C 0.023 176.266 176.300 -0.095 0.000 1.181 63 D CA -0.445 53.492 54.000 -0.105 0.000 1.085 63 D CB 0.487 41.307 40.800 0.033 0.000 1.186 63 D HN -0.231 nan 8.370 nan 0.000 0.621 64 E N 0.630 120.832 120.200 0.003 0.000 2.179 64 E HA 0.364 4.717 4.350 0.005 0.000 0.275 64 E C -0.926 175.694 176.600 0.033 0.000 0.945 64 E CA -0.509 55.885 56.400 -0.009 0.000 0.792 64 E CB 1.162 30.860 29.700 -0.005 0.000 1.125 64 E HN 0.230 nan 8.360 nan 0.000 0.397 65 I N 4.789 125.352 120.570 -0.012 0.000 2.420 65 I HA 0.090 4.263 4.170 0.005 0.000 0.282 65 I C 0.715 176.798 176.117 -0.057 0.000 1.019 65 I CA -0.391 60.911 61.300 0.003 0.000 1.130 65 I CB 1.229 39.225 38.000 -0.006 0.000 1.262 65 I HN 0.499 nan 8.210 nan 0.000 0.454 66 D N 5.020 125.386 120.400 -0.056 0.000 2.360 66 D HA 0.030 4.673 4.640 0.005 0.000 0.210 66 D C 0.284 176.465 176.300 -0.198 0.000 1.047 66 D CA 0.107 54.023 54.000 -0.140 0.000 0.854 66 D CB 1.073 41.812 40.800 -0.101 0.000 0.936 66 D HN 0.274 nan 8.370 nan 0.000 0.514 67 L N 0.888 122.042 121.223 -0.115 0.000 2.409 67 L HA 0.675 5.018 4.340 0.005 0.000 0.272 67 L C -1.608 175.230 176.870 -0.054 0.000 0.980 67 L CA -0.735 54.033 54.840 -0.121 0.000 0.826 67 L CB 2.018 44.031 42.059 -0.077 0.000 1.268 67 L HN 0.044 nan 8.230 nan 0.000 0.407 68 A N 5.945 128.735 122.820 -0.051 0.000 2.343 68 A HA 0.790 5.113 4.320 0.005 0.000 0.316 68 A C -1.119 176.487 177.584 0.037 0.000 1.104 68 A CA -0.478 51.557 52.037 -0.004 0.000 0.768 68 A CB 0.928 19.910 19.000 -0.030 0.000 1.213 68 A HN 0.506 nan 8.150 nan 0.000 0.456 69 I N 4.204 124.810 120.570 0.060 0.000 2.388 69 I HA 0.229 4.402 4.170 0.005 0.000 0.281 69 I C -0.215 175.952 176.117 0.084 0.000 1.046 69 I CA -0.245 61.104 61.300 0.082 0.000 1.187 69 I CB 0.498 38.558 38.000 0.100 0.000 1.351 69 I HN 0.529 nan 8.210 nan 0.000 0.472 70 I N 6.239 126.855 120.570 0.077 0.000 2.406 70 I HA 0.076 4.249 4.170 0.005 0.000 0.293 70 I C 0.622 176.804 176.117 0.109 0.000 1.101 70 I CA 0.068 61.418 61.300 0.083 0.000 1.334 70 I CB 1.121 39.164 38.000 0.072 0.000 1.421 70 I HN 0.258 nan 8.210 nan 0.000 0.513 71 V N 8.848 128.829 119.914 0.111 0.000 2.647 71 V HA 0.243 4.366 4.120 0.005 0.000 0.305 71 V C -0.092 176.067 176.094 0.109 0.000 1.162 71 V CA -0.229 62.142 62.300 0.119 0.000 1.248 71 V CB 0.777 32.677 31.823 0.129 0.000 1.508 71 V HN 0.489 nan 8.190 nan 0.000 0.647 72 V N 0.140 120.131 119.914 0.130 0.000 3.204 72 V HA 0.835 4.958 4.120 0.005 0.000 0.316 72 V C -2.583 173.621 176.094 0.184 0.000 1.160 72 V CA -2.782 59.610 62.300 0.154 0.000 1.044 72 V CB 1.441 33.365 31.823 0.168 0.000 1.136 72 V HN 0.330 nan 8.190 nan 0.000 0.455 73 P HA 0.059 nan 4.420 nan 0.000 0.266 73 P C 0.589 177.939 177.300 0.084 0.000 1.186 73 P CA 0.182 63.366 63.100 0.141 0.000 0.767 73 P CB 0.415 32.202 31.700 0.145 0.000 0.820 74 K N 4.053 124.431 120.400 -0.038 0.000 2.063 74 K HA -0.227 4.096 4.320 0.005 0.000 0.208 74 K C 1.806 178.367 176.600 -0.066 0.000 1.048 74 K CA 1.708 57.950 56.287 -0.075 0.000 0.928 74 K CB -0.150 32.169 32.500 -0.302 0.000 0.713 74 K HN 0.367 nan 8.250 nan 0.000 0.442 75 R N -0.688 119.665 120.500 -0.246 0.000 2.200 75 R HA -0.123 4.220 4.340 0.005 0.000 0.234 75 R C 1.222 177.332 176.300 -0.316 0.000 1.127 75 R CA 1.486 57.376 56.100 -0.349 0.000 0.989 75 R CB -0.440 29.519 30.300 -0.568 0.000 0.869 75 R HN 0.177 nan 8.270 nan 0.000 0.459 76 F N 0.261 120.242 119.950 0.053 0.000 2.727 76 F HA 0.216 4.745 4.527 0.005 0.000 0.302 76 F C 1.962 177.803 175.800 0.069 0.000 1.097 76 F CA -0.638 57.392 58.000 0.050 0.000 1.330 76 F CB 0.131 39.152 39.000 0.036 0.000 1.084 76 F HN -0.224 nan 8.300 nan 0.000 0.578 77 V N 0.565 120.625 119.914 0.243 0.000 2.233 77 V HA -0.342 3.780 4.120 0.005 0.000 0.247 77 V C 2.650 178.827 176.094 0.138 0.000 1.050 77 V CA 2.111 64.537 62.300 0.211 0.000 1.010 77 V CB -0.619 31.398 31.823 0.323 0.000 0.637 77 V HN 0.272 nan 8.190 nan 0.000 0.444 78 K N 0.126 120.605 120.400 0.132 0.000 2.015 78 K HA -0.344 3.979 4.320 0.005 0.000 0.216 78 K C 2.015 178.663 176.600 0.079 0.000 1.052 78 K CA 2.675 59.013 56.287 0.085 0.000 0.937 78 K CB -0.523 32.026 32.500 0.083 0.000 0.719 78 K HN 0.561 nan 8.250 nan 0.000 0.446 79 D N -0.573 119.887 120.400 0.101 0.000 2.103 79 D HA -0.157 4.486 4.640 0.005 0.000 0.190 79 D C 1.601 177.936 176.300 0.059 0.000 0.997 79 D CA 2.367 56.418 54.000 0.086 0.000 0.833 79 D CB -0.263 40.607 40.800 0.116 0.000 0.961 79 D HN 0.251 nan 8.370 nan 0.000 0.447 80 T N 0.239 114.840 114.554 0.078 0.000 2.620 80 T HA -0.249 4.104 4.350 0.005 0.000 0.267 80 T C 1.825 176.528 174.700 0.005 0.000 1.044 80 T CA 1.607 63.733 62.100 0.043 0.000 1.161 80 T CB -0.668 68.245 68.868 0.074 0.000 0.862 80 T HN 0.152 nan 8.240 nan 0.000 0.438 81 L N 0.769 122.002 121.223 0.016 0.000 2.043 81 L HA -0.039 4.304 4.340 0.005 0.000 0.212 81 L C 2.222 179.068 176.870 -0.039 0.000 1.075 81 L CA 1.563 56.397 54.840 -0.010 0.000 0.752 81 L CB -0.609 41.452 42.059 0.003 0.000 0.891 81 L HN 0.338 nan 8.230 nan 0.000 0.432 82 I N -1.007 119.561 120.570 -0.004 0.000 2.286 82 I HA -0.340 3.833 4.170 0.005 0.000 0.248 82 I C 2.496 178.517 176.117 -0.159 0.000 1.115 82 I CA 1.352 62.644 61.300 -0.013 0.000 1.392 82 I CB -0.321 37.716 38.000 0.062 0.000 1.065 82 I HN 0.454 nan 8.210 nan 0.000 0.418 83 Q N -0.240 119.495 119.800 -0.108 0.000 2.084 83 Q HA -0.214 4.129 4.340 0.005 0.000 0.202 83 Q C 2.533 178.415 176.000 -0.197 0.000 0.978 83 Q CA 1.851 57.576 55.803 -0.130 0.000 0.844 83 Q CB -0.211 28.481 28.738 -0.078 0.000 0.898 83 Q HN 0.584 nan 8.270 nan 0.000 0.426 84 C N -0.162 119.024 119.300 -0.189 0.000 2.436 84 C HA -0.092 4.371 4.460 0.005 0.000 0.277 84 C C 2.721 177.510 174.990 -0.334 0.000 1.241 84 C CA 0.902 59.796 59.018 -0.205 0.000 1.721 84 C CB -1.475 26.178 27.740 -0.143 0.000 2.043 84 C HN 0.764 nan 8.230 nan 0.000 0.472 85 G N 0.025 108.503 108.800 -0.537 0.000 2.469 85 G HA2 -0.242 3.721 3.960 0.005 0.000 0.220 85 G HA3 -0.242 3.721 3.960 0.005 0.000 0.220 85 G C 1.540 175.862 174.900 -0.963 0.000 1.136 85 G CA 0.909 45.400 45.100 -1.016 0.000 0.759 85 G HN 0.712 nan 8.290 nan 0.000 0.562 86 E N -0.378 119.385 120.200 -0.729 0.000 2.208 86 E HA -0.011 4.342 4.350 0.005 0.000 0.193 86 E C 2.182 178.653 176.600 -0.216 0.000 0.988 86 E CA 0.297 56.477 56.400 -0.366 0.000 0.828 86 E CB 0.026 29.586 29.700 -0.233 0.000 0.763 86 E HN 0.192 nan 8.360 nan 0.000 0.478 87 K N -0.196 120.071 120.400 -0.222 0.000 2.426 87 K HA -0.013 4.310 4.320 0.005 0.000 0.193 87 K C 0.681 177.196 176.600 -0.143 0.000 1.028 87 K CA 0.657 56.848 56.287 -0.160 0.000 1.047 87 K CB 0.688 33.094 32.500 -0.155 0.000 0.821 87 K HN 0.264 nan 8.250 nan 0.000 0.513 88 G N 1.357 110.059 108.800 -0.164 0.000 2.142 88 G HA2 -0.204 3.759 3.960 0.005 0.000 0.225 88 G HA3 -0.204 3.759 3.960 0.005 0.000 0.225 88 G C 0.019 174.826 174.900 -0.156 0.000 1.015 88 G CA 0.169 45.191 45.100 -0.130 0.000 0.716 88 G HN 0.105 nan 8.290 nan 0.000 0.508 89 V N 0.236 120.039 119.914 -0.185 0.000 2.655 89 V HA 0.170 4.293 4.120 0.005 0.000 0.300 89 V C 1.676 177.601 176.094 -0.281 0.000 1.044 89 V CA 1.163 63.339 62.300 -0.207 0.000 1.095 89 V CB 1.367 33.078 31.823 -0.186 0.000 0.952 89 V HN 0.475 nan 8.190 nan 0.000 0.485 90 K N 2.921 123.068 120.400 -0.420 0.000 2.141 90 K HA 0.237 4.560 4.320 0.005 0.000 0.202 90 K C 0.846 176.896 176.600 -0.917 0.000 1.045 90 K CA 0.856 56.701 56.287 -0.735 0.000 0.971 90 K CB 0.237 32.114 32.500 -1.038 0.000 0.795 90 K HN 0.804 nan 8.250 nan 0.000 0.459 91 G N 0.687 108.980 108.800 -0.846 0.000 2.542 91 G HA2 0.517 4.480 3.960 0.005 0.000 0.311 91 G HA3 0.517 4.480 3.960 0.005 0.000 0.311 91 G C -1.441 173.278 174.900 -0.302 0.000 1.298 91 G CA -0.395 44.249 45.100 -0.760 0.000 0.973 91 G HN -0.082 nan 8.290 nan 0.000 0.487 92 V N 1.546 121.478 119.914 0.029 0.000 2.531 92 V HA 0.436 4.559 4.120 0.005 0.000 0.301 92 V C -0.425 175.804 176.094 0.224 0.000 1.034 92 V CA -0.721 61.639 62.300 0.101 0.000 0.865 92 V CB 1.915 33.754 31.823 0.027 0.000 0.995 92 V HN 0.557 nan 8.190 nan 0.000 0.424 93 V N 6.447 126.463 119.914 0.169 0.000 2.311 93 V HA 0.433 4.556 4.120 0.005 0.000 0.275 93 V C 0.026 176.157 176.094 0.061 0.000 1.022 93 V CA -0.269 62.090 62.300 0.098 0.000 0.830 93 V CB 1.260 33.129 31.823 0.077 0.000 1.012 93 V HN 0.671 nan 8.190 nan 0.000 0.452 94 I N 5.927 126.515 120.570 0.031 0.000 2.322 94 I HA 0.238 4.411 4.170 0.005 0.000 0.292 94 I C 1.034 177.198 176.117 0.078 0.000 1.060 94 I CA -0.173 61.153 61.300 0.043 0.000 1.309 94 I CB 1.136 39.124 38.000 -0.019 0.000 1.415 94 I HN 0.505 nan 8.210 nan 0.000 0.492 95 I N 3.718 124.362 120.570 0.124 0.000 3.030 95 I HA -0.016 4.156 4.170 0.005 0.000 0.270 95 I C 1.059 177.282 176.117 0.176 0.000 1.211 95 I CA 0.733 62.136 61.300 0.172 0.000 1.479 95 I CB -0.421 37.710 38.000 0.218 0.000 1.105 95 I HN 0.489 nan 8.210 nan 0.000 0.447 96 T N 2.681 117.345 114.554 0.182 0.000 2.901 96 T HA 0.424 4.777 4.350 0.005 0.000 0.301 96 T C 0.379 175.243 174.700 0.273 0.000 1.012 96 T CA -0.265 61.956 62.100 0.202 0.000 1.135 96 T CB 1.656 70.667 68.868 0.237 0.000 0.936 96 T HN 0.289 nan 8.240 nan 0.000 0.539 97 A N 1.455 124.363 122.820 0.146 0.000 2.263 97 A HA 0.860 5.182 4.320 0.005 0.000 0.318 97 A C 1.128 178.628 177.584 -0.141 0.000 1.111 97 A CA -0.190 51.914 52.037 0.112 0.000 0.901 97 A CB 0.405 19.442 19.000 0.063 0.000 1.280 97 A HN 1.532 nan 8.150 nan 0.000 0.503 98 G N -2.238 106.437 108.800 -0.207 0.000 2.155 98 G HA2 -0.056 3.907 3.960 0.005 0.000 0.135 98 G HA3 -0.056 3.907 3.960 0.005 0.000 0.135 98 G C -0.207 174.297 174.900 -0.660 0.000 1.023 98 G CA 0.279 45.120 45.100 -0.432 0.000 0.688 98 G HN 0.552 nan 8.290 nan 0.000 0.499 99 F N -0.460 119.489 119.950 -0.002 0.000 2.853 99 F HA 0.591 5.121 4.527 0.005 0.000 0.155 99 F C 2.334 178.132 175.800 -0.003 0.000 1.549 99 F CA 0.642 58.639 58.000 -0.005 0.000 1.037 99 F CB -0.662 38.335 39.000 -0.005 0.000 1.935 99 F HN -0.007 nan 8.300 nan 0.000 0.257 100 G N 0.215 109.168 108.800 0.255 0.000 2.485 100 G HA2 -0.235 3.728 3.960 0.005 0.000 0.221 100 G HA3 -0.235 3.728 3.960 0.005 0.000 0.221 100 G C 1.271 176.221 174.900 0.082 0.000 1.115 100 G CA 1.255 46.428 45.100 0.122 0.000 0.751 100 G HN 0.525 nan 8.290 nan 0.000 0.567 101 E N 1.275 121.527 120.200 0.087 0.000 2.482 101 E HA -0.091 4.262 4.350 0.005 0.000 0.196 101 E C 1.861 178.483 176.600 0.036 0.000 1.047 101 E CA 1.502 57.937 56.400 0.057 0.000 0.869 101 E CB -0.715 29.021 29.700 0.060 0.000 0.836 101 E HN 0.492 nan 8.360 nan 0.000 0.520 102 T N -3.136 111.434 114.554 0.028 0.000 3.060 102 T HA 0.482 4.835 4.350 0.005 0.000 0.249 102 T C 0.869 175.574 174.700 0.007 0.000 1.079 102 T CA 0.228 62.330 62.100 0.004 0.000 1.013 102 T CB 0.582 69.432 68.868 -0.029 0.000 0.975 102 T HN 0.410 nan 8.240 nan 0.000 0.518 103 G N 0.780 109.593 108.800 0.020 0.000 2.353 103 G HA2 0.007 3.970 3.960 0.005 0.000 0.424 103 G HA3 0.007 3.970 3.960 0.005 0.000 0.424 103 G C -0.004 174.910 174.900 0.024 0.000 1.320 103 G CA -0.171 44.940 45.100 0.018 0.000 0.995 103 G HN 0.040 nan 8.290 nan 0.000 0.580 104 E N -0.392 119.820 120.200 0.019 0.000 2.114 104 E HA -0.237 4.116 4.350 0.005 0.000 0.199 104 E C 2.087 178.702 176.600 0.024 0.000 1.008 104 E CA 1.472 57.885 56.400 0.020 0.000 0.810 104 E CB 0.045 29.753 29.700 0.014 0.000 0.739 104 E HN 0.545 nan 8.360 nan 0.000 0.456 105 E N 0.787 120.998 120.200 0.017 0.000 2.038 105 E HA -0.176 4.176 4.350 0.005 0.000 0.195 105 E C 2.241 178.863 176.600 0.037 0.000 1.000 105 E CA 1.550 57.960 56.400 0.018 0.000 0.803 105 E CB -0.330 29.371 29.700 0.002 0.000 0.750 105 E HN 0.275 nan 8.360 nan 0.000 0.448 106 G N 1.126 109.949 108.800 0.038 0.000 2.422 106 G HA2 -0.248 3.715 3.960 0.005 0.000 0.218 106 G HA3 -0.248 3.715 3.960 0.005 0.000 0.218 106 G C 1.742 176.722 174.900 0.134 0.000 1.146 106 G CA 0.844 45.992 45.100 0.081 0.000 0.769 106 G HN 0.241 nan 8.290 nan 0.000 0.547 107 K N -0.177 120.272 120.400 0.082 0.000 2.057 107 K HA -0.032 4.291 4.320 0.005 0.000 0.206 107 K C 2.564 179.195 176.600 0.051 0.000 1.050 107 K CA 0.944 57.270 56.287 0.065 0.000 0.935 107 K CB -0.118 32.406 32.500 0.040 0.000 0.715 107 K HN 0.207 nan 8.250 nan 0.000 0.439 108 R N 1.601 122.129 120.500 0.047 0.000 2.073 108 R HA -0.159 4.184 4.340 0.005 0.000 0.234 108 R C 1.844 178.170 176.300 0.044 0.000 1.134 108 R CA 1.752 57.872 56.100 0.033 0.000 0.952 108 R CB 0.018 30.335 30.300 0.027 0.000 0.850 108 R HN 0.216 nan 8.270 nan 0.000 0.433 109 E N 0.062 120.313 120.200 0.086 0.000 2.085 109 E HA -0.260 4.093 4.350 0.005 0.000 0.194 109 E C 1.927 178.571 176.600 0.073 0.000 0.994 109 E CA 1.443 57.915 56.400 0.121 0.000 0.801 109 E CB -0.087 29.758 29.700 0.242 0.000 0.743 109 E HN 0.503 nan 8.360 nan 0.000 0.453 110 E N 1.511 121.759 120.200 0.081 0.000 2.038 110 E HA -0.259 4.094 4.350 0.005 0.000 0.195 110 E C 2.142 178.690 176.600 -0.087 0.000 1.000 110 E CA 1.472 57.835 56.400 -0.061 0.000 0.803 110 E CB 0.009 29.712 29.700 0.005 0.000 0.750 110 E HN 0.041 nan 8.360 nan 0.000 0.448 111 K N 0.360 120.736 120.400 -0.041 0.000 2.152 111 K HA -0.246 4.076 4.320 0.005 0.000 0.206 111 K C 2.059 178.616 176.600 -0.072 0.000 1.048 111 K CA 1.719 57.972 56.287 -0.057 0.000 0.933 111 K CB -0.053 32.431 32.500 -0.028 0.000 0.721 111 K HN -0.019 nan 8.250 nan 0.000 0.447 112 E N 1.008 121.180 120.200 -0.047 0.000 2.150 112 E HA -0.103 4.250 4.350 0.005 0.000 0.193 112 E C 1.845 178.405 176.600 -0.068 0.000 0.985 112 E CA 0.997 57.372 56.400 -0.042 0.000 0.814 112 E CB -0.153 29.543 29.700 -0.008 0.000 0.752 112 E HN 0.395 nan 8.360 nan 0.000 0.466 113 L N -0.653 120.509 121.223 -0.102 0.000 2.056 113 L HA -0.143 4.200 4.340 0.005 0.000 0.207 113 L C 2.355 179.139 176.870 -0.143 0.000 1.078 113 L CA 0.871 55.632 54.840 -0.132 0.000 0.749 113 L CB -0.470 41.446 42.059 -0.240 0.000 0.901 113 L HN 0.082 nan 8.230 nan 0.000 0.433 114 V N 0.121 119.922 119.914 -0.188 0.000 2.261 114 V HA -0.316 3.807 4.120 0.005 0.000 0.246 114 V C 2.480 178.348 176.094 -0.378 0.000 1.047 114 V CA 2.105 64.228 62.300 -0.296 0.000 1.015 114 V CB -0.525 31.102 31.823 -0.326 0.000 0.642 114 V HN 0.526 nan 8.190 nan 0.000 0.446 115 E N -0.018 120.022 120.200 -0.267 0.000 2.147 115 E HA -0.268 4.084 4.350 0.005 0.000 0.199 115 E C 2.078 178.623 176.600 -0.092 0.000 1.005 115 E CA 1.948 58.248 56.400 -0.168 0.000 0.810 115 E CB -0.210 29.439 29.700 -0.086 0.000 0.736 115 E HN 0.653 nan 8.360 nan 0.000 0.460 116 I N 0.467 120.997 120.570 -0.067 0.000 2.286 116 I HA -0.193 3.980 4.170 0.005 0.000 0.245 116 I C 2.564 178.716 176.117 0.059 0.000 1.104 116 I CA 0.795 62.094 61.300 -0.001 0.000 1.397 116 I CB -0.328 37.700 38.000 0.046 0.000 1.072 116 I HN 0.198 nan 8.210 nan 0.000 0.417 117 A N 0.298 123.139 122.820 0.034 0.000 1.877 117 A HA -0.266 4.057 4.320 0.005 0.000 0.216 117 A C 2.123 179.804 177.584 0.160 0.000 1.186 117 A CA 1.731 53.828 52.037 0.101 0.000 0.620 117 A CB -1.300 17.721 19.000 0.035 0.000 0.822 117 A HN 0.470 nan 8.150 nan 0.000 0.443 118 H N -1.056 118.015 119.070 0.002 0.000 2.390 118 H HA -0.168 4.391 4.556 0.005 0.000 0.298 118 H C 2.165 177.455 175.328 -0.063 0.000 1.106 118 H CA 1.379 57.415 56.048 -0.019 0.000 1.297 118 H CB 0.151 29.899 29.762 -0.024 0.000 1.375 118 H HN 0.424 nan 8.280 nan 0.000 0.509 119 K N 1.105 121.496 120.400 -0.014 0.000 2.147 119 K HA -0.144 4.179 4.320 0.005 0.000 0.205 119 K C 0.745 177.162 176.600 -0.304 0.000 1.049 119 K CA 1.348 57.501 56.287 -0.223 0.000 0.936 119 K CB -0.250 32.000 32.500 -0.416 0.000 0.722 119 K HN 0.333 nan 8.250 nan 0.000 0.446 120 Y N 0.111 120.415 120.300 0.007 0.000 2.493 120 Y HA 0.348 4.901 4.550 0.005 0.000 0.275 120 Y C 1.024 176.904 175.900 -0.033 0.000 1.183 120 Y CA -0.008 58.079 58.100 -0.021 0.000 1.258 120 Y CB 0.050 38.488 38.460 -0.036 0.000 1.108 120 Y HN 0.242 nan 8.280 nan 0.000 0.521 124 I N 3.776 124.456 120.570 0.183 0.000 2.412 124 I HA 0.476 4.649 4.170 0.005 0.000 0.296 124 I C 0.379 176.514 176.117 0.029 0.000 0.987 124 I CA -0.968 60.404 61.300 0.119 0.000 1.180 124 I CB 1.473 39.475 38.000 0.002 0.000 1.340 124 I HN 0.271 nan 8.210 nan 0.000 0.455 125 I N 4.324 124.870 120.570 -0.039 0.000 2.392 125 I HA 0.627 4.800 4.170 0.005 0.000 0.295 125 I C 0.802 176.841 176.117 -0.130 0.000 0.985 125 I CA 0.018 61.194 61.300 -0.207 0.000 1.221 125 I CB 0.714 38.458 38.000 -0.426 0.000 1.366 125 I HN 0.902 nan 8.210 nan 0.000 0.467 126 G N 7.809 116.520 108.800 -0.149 0.000 2.484 126 G HA2 -0.125 3.838 3.960 0.005 0.000 0.225 126 G HA3 -0.125 3.838 3.960 0.005 0.000 0.225 126 G C -2.989 171.854 174.900 -0.094 0.000 1.250 126 G CA -0.588 44.456 45.100 -0.094 0.000 0.926 126 G HN 0.477 nan 8.290 nan 0.000 0.581 127 P HA 0.312 nan 4.420 nan 0.000 0.302 127 P C 0.295 177.629 177.300 0.057 0.000 1.307 127 P CA 0.517 63.600 63.100 -0.028 0.000 0.754 127 P CB 0.231 31.867 31.700 -0.106 0.000 1.298 128 N N -2.148 116.637 118.700 0.141 0.000 2.708 128 N HA -0.156 4.587 4.740 0.005 0.000 0.255 128 N C -0.859 174.712 175.510 0.101 0.000 1.046 128 N CA 0.658 53.794 53.050 0.144 0.000 0.715 128 N CB -1.785 36.790 38.487 0.147 0.000 0.895 128 N HN 0.736 nan 8.380 nan 0.000 0.545 129 C N -2.977 116.385 119.300 0.104 0.000 3.213 129 C HA 0.792 5.255 4.460 0.005 0.000 0.319 129 C C 1.650 176.724 174.990 0.140 0.000 1.386 129 C CA -0.430 58.628 59.018 0.066 0.000 1.494 129 C CB 1.310 29.030 27.740 -0.034 0.000 1.905 129 C HN 0.039 nan 8.230 nan 0.000 0.456 130 V N 1.794 121.740 119.914 0.053 0.000 3.506 130 V HA 0.536 4.659 4.120 0.005 0.000 0.263 130 V C 1.590 177.641 176.094 -0.072 0.000 1.203 130 V CA 1.784 64.052 62.300 -0.053 0.000 1.133 130 V CB -0.991 30.748 31.823 -0.140 0.000 0.802 130 V HN 1.914 nan 8.190 nan 0.000 0.459 131 G N 0.974 109.749 108.800 -0.041 0.000 2.428 131 G HA2 -0.083 3.880 3.960 0.005 0.000 0.202 131 G HA3 -0.083 3.880 3.960 0.005 0.000 0.202 131 G C -0.700 174.140 174.900 -0.101 0.000 1.247 131 G CA -0.220 44.855 45.100 -0.042 0.000 1.020 131 G HN 0.660 nan 8.290 nan 0.000 0.529 135 T N -1.221 113.455 114.554 0.203 0.000 2.778 135 T HA -0.233 4.120 4.350 0.005 0.000 0.269 135 T C 1.653 176.462 174.700 0.182 0.000 1.050 135 T CA 1.836 64.039 62.100 0.172 0.000 1.137 135 T CB -0.445 68.516 68.868 0.155 0.000 0.860 135 T HN 0.533 nan 8.240 nan 0.000 0.468 136 H N 1.967 121.099 119.070 0.105 0.000 2.394 136 H HA -0.038 4.521 4.556 0.005 0.000 0.297 136 H C 1.715 177.105 175.328 0.103 0.000 1.113 136 H CA 2.079 58.181 56.048 0.090 0.000 1.277 136 H CB -0.261 29.553 29.762 0.086 0.000 1.370 136 H HN 0.469 nan 8.280 nan 0.000 0.506 137 V N -3.476 116.528 119.914 0.151 0.000 3.070 137 V HA 0.286 4.409 4.120 0.005 0.000 0.345 137 V C -0.092 176.121 176.094 0.199 0.000 1.403 137 V CA 0.268 62.641 62.300 0.121 0.000 1.155 137 V CB 0.363 32.332 31.823 0.243 0.000 1.140 137 V HN 0.368 nan 8.190 nan 0.000 0.505 138 D N -0.181 120.314 120.400 0.158 0.000 3.041 138 D HA -0.170 4.473 4.640 0.005 0.000 0.220 138 D C 0.051 176.478 176.300 0.213 0.000 1.157 138 D CA 1.129 55.219 54.000 0.151 0.000 0.876 138 D CB -0.771 40.091 40.800 0.103 0.000 1.107 138 D HN 0.584 nan 8.370 nan 0.000 0.422 139 L N 1.493 122.845 121.223 0.215 0.000 2.325 139 L HA 0.406 4.749 4.340 0.005 0.000 0.284 139 L C 0.039 176.929 176.870 0.033 0.000 1.089 139 L CA -0.134 54.727 54.840 0.034 0.000 0.836 139 L CB 0.704 42.715 42.059 -0.080 0.000 1.184 139 L HN -0.033 nan 8.230 nan 0.000 0.444 140 N N 4.327 123.026 118.700 -0.002 0.000 2.790 140 N HA 0.354 5.097 4.740 0.005 0.000 0.256 140 N C -0.683 174.828 175.510 0.002 0.000 1.409 140 N CA -0.081 52.982 53.050 0.022 0.000 0.799 140 N CB 1.056 39.558 38.487 0.024 0.000 1.170 140 N HN 0.651 nan 8.380 nan 0.000 0.507 141 A N 1.756 124.576 122.820 -0.001 0.000 3.048 141 A HA 0.446 4.769 4.320 0.005 0.000 0.264 141 A C -0.134 177.472 177.584 0.036 0.000 1.796 141 A CA 0.220 52.263 52.037 0.010 0.000 1.445 141 A CB -0.618 18.377 19.000 -0.007 0.000 1.074 141 A HN 0.438 nan 8.150 nan 0.000 0.621 142 T N -0.686 113.886 114.554 0.030 0.000 2.762 142 T HA 0.449 4.802 4.350 0.005 0.000 0.301 142 T C 0.035 174.752 174.700 0.028 0.000 1.299 142 T CA -0.285 61.797 62.100 -0.031 0.000 1.005 142 T CB 0.905 69.714 68.868 -0.099 0.000 1.377 142 T HN 0.563 nan 8.240 nan 0.000 0.504 143 F N 0.325 120.319 119.950 0.073 0.000 2.639 143 F HA 0.569 5.098 4.527 0.005 0.000 0.302 143 F C 0.232 176.077 175.800 0.075 0.000 1.097 143 F CA -1.013 57.029 58.000 0.070 0.000 1.294 143 F CB -0.522 38.531 39.000 0.087 0.000 1.027 143 F HN 0.462 nan 8.300 nan 0.000 0.550 144 I N -2.204 118.316 120.570 -0.084 0.000 3.217 144 I HA 0.593 4.766 4.170 0.005 0.000 0.308 144 I C 0.320 176.456 176.117 0.031 0.000 1.091 144 I CA -1.148 60.160 61.300 0.014 0.000 1.013 144 I CB 1.420 39.333 38.000 -0.146 0.000 1.250 144 I HN -0.093 nan 8.210 nan 0.000 0.496 145 T N 1.735 116.352 114.554 0.105 0.000 2.901 145 T HA 0.194 4.547 4.350 0.005 0.000 0.301 145 T C -0.116 174.591 174.700 0.012 0.000 1.012 145 T CA -0.217 61.930 62.100 0.079 0.000 1.135 145 T CB 0.640 69.587 68.868 0.132 0.000 0.936 145 T HN 0.539 nan 8.240 nan 0.000 0.539 146 V N 4.583 124.503 119.914 0.010 0.000 2.999 146 V HA 0.544 4.667 4.120 0.005 0.000 0.307 146 V C 0.689 176.790 176.094 0.011 0.000 1.084 146 V CA 0.165 62.466 62.300 0.002 0.000 1.155 146 V CB 0.242 32.080 31.823 0.025 0.000 0.975 146 V HN 1.190 nan 8.190 nan 0.000 0.490 147 A N 6.129 128.960 122.820 0.019 0.000 2.286 147 A HA 0.523 4.846 4.320 0.005 0.000 0.286 147 A C 0.224 177.838 177.584 0.049 0.000 1.097 147 A CA -0.645 51.420 52.037 0.048 0.000 0.821 147 A CB 0.341 19.428 19.000 0.144 0.000 1.076 147 A HN 0.917 nan 8.150 nan 0.000 0.490 148 K N 1.091 121.500 120.400 0.014 0.000 2.286 148 K HA 0.103 4.426 4.320 0.005 0.000 0.256 148 K C 0.161 176.771 176.600 0.016 0.000 0.999 148 K CA -0.238 56.049 56.287 0.001 0.000 0.908 148 K CB 0.355 32.834 32.500 -0.034 0.000 0.981 148 K HN 0.534 nan 8.250 nan 0.000 0.500 149 K N 0.547 120.959 120.400 0.019 0.000 2.397 149 K HA 0.136 4.458 4.320 0.005 0.000 0.265 149 K C 0.283 176.892 176.600 0.015 0.000 0.982 149 K CA 0.488 56.800 56.287 0.042 0.000 0.931 149 K CB 0.795 33.319 32.500 0.039 0.000 0.943 149 K HN 0.885 nan 8.250 nan 0.000 0.501 150 G N 0.660 109.488 108.800 0.047 0.000 2.356 150 G HA2 0.096 4.059 3.960 0.005 0.000 0.294 150 G HA3 0.096 4.059 3.960 0.005 0.000 0.294 150 G C -0.729 174.202 174.900 0.053 0.000 1.423 150 G CA -0.783 44.326 45.100 0.015 0.000 0.806 150 G HN 0.644 nan 8.290 nan 0.000 0.527 151 N N -1.390 117.334 118.700 0.039 0.000 2.200 151 N HA 0.330 5.073 4.740 0.005 0.000 0.224 151 N C -0.444 175.114 175.510 0.081 0.000 1.179 151 N CA -0.036 53.041 53.050 0.045 0.000 0.877 151 N CB 1.768 40.274 38.487 0.031 0.000 1.072 151 N HN 0.218 nan 8.380 nan 0.000 0.519 152 V N 1.468 121.471 119.914 0.149 0.000 2.398 152 V HA 0.579 4.702 4.120 0.005 0.000 0.286 152 V C -0.126 176.182 176.094 0.357 0.000 1.026 152 V CA -0.885 61.563 62.300 0.247 0.000 0.868 152 V CB 1.325 33.329 31.823 0.300 0.000 0.982 152 V HN 0.108 nan 8.190 nan 0.000 0.443 153 A N 5.772 128.712 122.820 0.199 0.000 2.260 153 A HA 0.669 4.992 4.320 0.005 0.000 0.312 153 A C -0.854 176.831 177.584 0.169 0.000 1.321 153 A CA -0.230 51.879 52.037 0.119 0.000 0.928 153 A CB -0.014 18.976 19.000 -0.016 0.000 1.158 153 A HN 0.647 nan 8.150 nan 0.000 0.542 154 F N 4.152 124.011 119.950 -0.152 0.000 2.415 154 F HA 0.724 5.254 4.527 0.005 0.000 0.348 154 F C -0.604 175.068 175.800 -0.215 0.000 1.119 154 F CA -1.717 56.127 58.000 -0.261 0.000 1.069 154 F CB 0.877 39.364 39.000 -0.855 0.000 1.124 154 F HN 0.440 nan 8.300 nan 0.000 0.472 155 I N 5.308 125.684 120.570 -0.324 0.000 2.499 155 I HA 0.466 4.639 4.170 0.005 0.000 0.288 155 I C -0.836 175.070 176.117 -0.352 0.000 1.048 155 I CA -0.657 60.383 61.300 -0.434 0.000 1.062 155 I CB 2.041 40.020 38.000 -0.035 0.000 1.238 155 I HN 0.608 nan 8.210 nan 0.000 0.426 156 S N 3.865 119.274 115.700 -0.486 0.000 2.541 156 S HA 0.362 4.835 4.470 0.005 0.000 0.271 156 S C -0.161 174.426 174.600 -0.023 0.000 1.133 156 S CA -0.677 57.477 58.200 -0.077 0.000 0.876 156 S CB 2.423 65.535 63.200 -0.146 0.000 1.105 156 S HN 0.699 nan 8.310 nan 0.000 0.470 157 Q N 0.943 120.864 119.800 0.202 0.000 2.432 157 Q HA 0.171 4.513 4.340 0.005 0.000 0.205 157 Q C 0.259 176.339 176.000 0.134 0.000 0.945 157 Q CA 0.359 56.222 55.803 0.100 0.000 0.924 157 Q CB 0.387 29.210 28.738 0.142 0.000 1.016 157 Q HN 0.671 nan 8.270 nan 0.000 0.503 158 S N -0.652 115.193 115.700 0.241 0.000 2.434 158 S HA 0.343 4.816 4.470 0.005 0.000 0.318 158 S C 0.969 175.605 174.600 0.060 0.000 1.062 158 S CA -0.463 57.832 58.200 0.159 0.000 1.116 158 S CB 1.074 64.372 63.200 0.163 0.000 0.977 158 S HN 0.384 nan 8.310 nan 0.000 0.480 159 G N 3.965 112.801 108.800 0.059 0.000 2.418 159 G HA2 -0.105 3.858 3.960 0.005 0.000 0.217 159 G HA3 -0.105 3.858 3.960 0.005 0.000 0.217 159 G C 1.572 176.514 174.900 0.070 0.000 1.158 159 G CA 0.802 45.941 45.100 0.065 0.000 0.771 159 G HN 0.888 nan 8.290 nan 0.000 0.545 160 A N 0.493 123.358 122.820 0.075 0.000 1.865 160 A HA 0.004 4.327 4.320 0.005 0.000 0.217 160 A C 2.363 179.966 177.584 0.032 0.000 1.191 160 A CA 1.770 53.851 52.037 0.073 0.000 0.623 160 A CB -0.554 18.493 19.000 0.079 0.000 0.826 160 A HN 0.447 nan 8.150 nan 0.000 0.444 161 L N 0.142 121.360 121.223 -0.008 0.000 2.141 161 L HA 0.021 4.364 4.340 0.005 0.000 0.209 161 L C 2.355 179.226 176.870 0.002 0.000 1.094 161 L CA 1.991 56.795 54.840 -0.061 0.000 0.763 161 L CB -0.985 40.922 42.059 -0.253 0.000 0.908 161 L HN 0.317 nan 8.230 nan 0.000 0.437 162 G N -1.080 107.749 108.800 0.049 0.000 2.422 162 G HA2 -0.246 3.717 3.960 0.005 0.000 0.218 162 G HA3 -0.246 3.717 3.960 0.005 0.000 0.218 162 G C 1.548 176.427 174.900 -0.035 0.000 1.146 162 G CA 0.749 45.956 45.100 0.179 0.000 0.769 162 G HN 0.592 nan 8.290 nan 0.000 0.547 163 A N 0.672 123.379 122.820 -0.189 0.000 1.930 163 A HA 0.304 4.627 4.320 0.005 0.000 0.215 163 A C 2.685 179.791 177.584 -0.797 0.000 1.176 163 A CA 1.699 53.377 52.037 -0.598 0.000 0.632 163 A CB -0.871 17.862 19.000 -0.444 0.000 0.819 163 A HN 0.468 nan 8.150 nan 0.000 0.445 164 G N 0.143 108.802 108.800 -0.235 0.000 2.442 164 G HA2 -0.202 3.761 3.960 0.005 0.000 0.219 164 G HA3 -0.202 3.761 3.960 0.005 0.000 0.219 164 G C 1.484 176.389 174.900 0.008 0.000 1.141 164 G CA 1.203 46.321 45.100 0.031 0.000 0.763 164 G HN 0.465 nan 8.290 nan 0.000 0.554 165 I N 0.110 120.670 120.570 -0.017 0.000 2.439 165 I HA -0.084 4.089 4.170 0.005 0.000 0.251 165 I C 2.676 178.830 176.117 0.062 0.000 1.139 165 I CA 0.190 61.520 61.300 0.050 0.000 1.438 165 I CB 0.030 38.093 38.000 0.106 0.000 1.085 165 I HN 0.020 nan 8.210 nan 0.000 0.427 166 V N 0.291 120.160 119.914 -0.076 0.000 2.358 166 V HA -0.292 3.831 4.120 0.005 0.000 0.246 166 V C 2.250 178.331 176.094 -0.022 0.000 1.047 166 V CA 1.819 64.071 62.300 -0.081 0.000 1.035 166 V CB -0.734 30.843 31.823 -0.410 0.000 0.658 166 V HN 0.312 nan 8.190 nan 0.000 0.452 167 Y N 0.658 120.957 120.300 -0.001 0.000 2.224 167 Y HA -0.172 4.381 4.550 0.005 0.000 0.289 167 Y C 2.417 178.316 175.900 -0.001 0.000 1.146 167 Y CA 1.295 59.393 58.100 -0.004 0.000 1.182 167 Y CB -0.754 37.708 38.460 0.002 0.000 0.983 167 Y HN 0.233 nan 8.280 nan 0.000 0.524 168 K N 0.313 120.805 120.400 0.153 0.000 1.973 168 K HA -0.177 4.146 4.320 0.005 0.000 0.210 168 K C 2.217 178.832 176.600 0.025 0.000 1.045 168 K CA 2.217 58.550 56.287 0.077 0.000 0.937 168 K CB -0.412 32.120 32.500 0.053 0.000 0.721 168 K HN 0.432 nan 8.250 nan 0.000 0.438 169 T N 0.238 114.789 114.554 -0.006 0.000 2.699 169 T HA -0.208 4.145 4.350 0.005 0.000 0.268 169 T C 2.073 176.725 174.700 -0.080 0.000 1.036 169 T CA 1.692 63.733 62.100 -0.098 0.000 1.147 169 T CB -0.636 68.096 68.868 -0.227 0.000 0.862 169 T HN 0.245 nan 8.240 nan 0.000 0.446 170 I N 1.569 122.127 120.570 -0.020 0.000 2.069 170 I HA -0.219 3.954 4.170 0.005 0.000 0.237 170 I C 2.912 179.024 176.117 -0.008 0.000 1.053 170 I CA 2.097 63.394 61.300 -0.006 0.000 1.311 170 I CB -0.387 37.641 38.000 0.046 0.000 1.030 170 I HN 0.276 nan 8.210 nan 0.000 0.398 171 K N 0.990 121.399 120.400 0.014 0.000 2.211 171 K HA -0.179 4.144 4.320 0.005 0.000 0.204 171 K C 1.326 177.919 176.600 -0.013 0.000 1.047 171 K CA 1.382 57.675 56.287 0.010 0.000 0.935 171 K CB 0.016 32.530 32.500 0.023 0.000 0.728 171 K HN 0.384 nan 8.250 nan 0.000 0.452 172 E N 0.996 121.176 120.200 -0.034 0.000 2.403 172 E HA -0.065 4.288 4.350 0.005 0.000 0.188 172 E C -0.646 175.901 176.600 -0.089 0.000 1.056 172 E CA 0.006 56.371 56.400 -0.058 0.000 0.892 172 E CB -0.001 29.661 29.700 -0.064 0.000 1.049 172 E HN 0.303 nan 8.360 nan 0.000 0.465 173 D N 1.535 121.889 120.400 -0.077 0.000 2.740 173 D HA -0.207 4.436 4.640 0.005 0.000 0.231 173 D C -0.893 175.326 176.300 -0.136 0.000 1.194 173 D CA 0.760 54.705 54.000 -0.092 0.000 0.673 173 D CB -1.216 39.535 40.800 -0.081 0.000 0.995 173 D HN 0.476 nan 8.370 nan 0.000 0.411 174 I N -2.217 118.254 120.570 -0.165 0.000 2.710 174 I HA 0.770 4.942 4.170 0.005 0.000 0.290 174 I C 0.359 176.283 176.117 -0.320 0.000 1.318 174 I CA -0.700 60.462 61.300 -0.231 0.000 1.045 174 I CB 1.878 39.724 38.000 -0.256 0.000 1.307 174 I HN 0.055 nan 8.210 nan 0.000 0.424 175 G N 3.856 112.460 108.800 -0.327 0.000 3.209 175 G HA2 0.837 4.799 3.960 0.005 0.000 0.236 175 G HA3 0.837 4.799 3.960 0.005 0.000 0.236 175 G C -1.677 172.896 174.900 -0.545 0.000 1.329 175 G CA -0.765 44.107 45.100 -0.380 0.000 1.015 175 G HN 0.475 nan 8.290 nan 0.000 0.571 176 F N -0.935 119.044 119.950 0.049 0.000 2.588 176 F HA 0.409 4.939 4.527 0.005 0.000 0.314 176 F C 1.404 177.251 175.800 0.079 0.000 1.069 176 F CA -0.461 57.590 58.000 0.085 0.000 0.931 176 F CB 2.447 41.546 39.000 0.164 0.000 1.260 176 F HN 0.475 nan 8.300 nan 0.000 0.465 177 S N 0.649 116.510 115.700 0.270 0.000 2.348 177 S HA 0.153 4.626 4.470 0.005 0.000 0.219 177 S C 0.144 174.830 174.600 0.144 0.000 1.033 177 S CA 0.557 58.844 58.200 0.145 0.000 0.974 177 S CB -0.124 63.104 63.200 0.046 0.000 0.868 177 S HN 0.568 nan 8.310 nan 0.000 0.459 178 K N 0.055 120.527 120.400 0.120 0.000 2.464 178 K HA 0.549 4.872 4.320 0.005 0.000 0.253 178 K C -1.887 174.792 176.600 0.131 0.000 0.933 178 K CA -0.608 55.717 56.287 0.063 0.000 0.801 178 K CB 2.178 34.511 32.500 -0.279 0.000 1.271 178 K HN 0.222 nan 8.250 nan 0.000 0.430 179 F N 3.572 123.530 119.950 0.013 0.000 2.480 179 F HA 0.630 5.160 4.527 0.006 0.000 0.329 179 F C -1.134 174.627 175.800 -0.065 0.000 1.091 179 F CA -1.010 56.934 58.000 -0.093 0.000 0.972 179 F CB 0.852 39.806 39.000 -0.077 0.000 1.150 179 F HN 0.358 nan 8.300 nan 0.000 0.467 180 I N 4.684 124.586 120.570 -1.113 0.000 2.529 180 I HA 0.193 4.366 4.170 0.005 0.000 0.284 180 I C -0.846 174.606 176.117 -1.108 0.000 1.088 180 I CA -0.632 60.155 61.300 -0.854 0.000 1.062 180 I CB 1.883 39.645 38.000 -0.396 0.000 1.218 180 I HN 0.524 nan 8.210 nan 0.000 0.442 181 S N 5.019 120.180 115.700 -0.898 0.000 2.423 181 S HA 0.293 4.766 4.470 0.005 0.000 0.317 181 S C 0.920 175.299 174.600 -0.369 0.000 1.065 181 S CA -0.705 57.151 58.200 -0.573 0.000 1.111 181 S CB 0.946 63.957 63.200 -0.315 0.000 0.968 181 S HN 0.526 nan 8.310 nan 0.000 0.474 182 V N 3.688 123.389 119.914 -0.355 0.000 3.306 182 V HA 0.364 4.487 4.120 0.005 0.000 0.264 182 V C 1.604 177.579 176.094 -0.198 0.000 1.149 182 V CA 0.855 62.969 62.300 -0.310 0.000 1.143 182 V CB -1.791 29.779 31.823 -0.421 0.000 0.767 182 V HN 1.099 nan 8.190 nan 0.000 0.476 183 G N 1.676 110.395 108.800 -0.135 0.000 2.622 183 G HA2 -0.371 3.592 3.960 0.005 0.000 0.307 183 G HA3 -0.371 3.592 3.960 0.005 0.000 0.307 183 G C 0.099 174.971 174.900 -0.047 0.000 1.226 183 G CA 0.692 45.761 45.100 -0.052 0.000 0.997 183 G HN 0.710 nan 8.290 nan 0.000 0.551 187 D N -0.854 119.513 120.400 -0.055 0.000 3.041 187 D HA 0.301 4.944 4.640 0.005 0.000 0.201 187 D C 0.058 176.357 176.300 -0.000 0.000 1.432 187 D CA 0.819 54.816 54.000 -0.005 0.000 1.469 187 D CB 0.258 41.065 40.800 0.011 0.000 1.051 187 D HN 0.108 nan 8.370 nan 0.000 0.203 188 V N 3.581 123.482 119.914 -0.022 0.000 2.452 188 V HA 0.146 4.269 4.120 0.005 0.000 0.286 188 V C 0.122 176.147 176.094 -0.115 0.000 0.995 188 V CA 0.295 62.564 62.300 -0.052 0.000 1.116 188 V CB -0.326 31.421 31.823 -0.127 0.000 0.954 188 V HN 0.365 nan 8.190 nan 0.000 0.473 189 D N 3.821 124.185 120.400 -0.059 0.000 2.564 189 D HA 0.265 4.908 4.640 0.005 0.000 0.273 189 D C 0.886 177.162 176.300 -0.040 0.000 1.192 189 D CA -0.774 53.173 54.000 -0.089 0.000 1.080 189 D CB 0.453 41.279 40.800 0.044 0.000 1.160 189 D HN 0.130 nan 8.370 nan 0.000 0.607 190 F N 0.275 120.299 119.950 0.123 0.000 2.069 190 F HA -0.067 4.462 4.527 0.005 0.000 0.298 190 F C 2.752 178.652 175.800 0.166 0.000 1.113 190 F CA 1.888 60.009 58.000 0.200 0.000 1.214 190 F CB -1.122 38.146 39.000 0.447 0.000 0.978 190 F HN 0.484 nan 8.300 nan 0.000 0.474 191 A N 0.232 123.287 122.820 0.390 0.000 1.859 191 A HA -0.312 4.011 4.320 0.005 0.000 0.218 191 A C 2.109 179.756 177.584 0.105 0.000 1.209 191 A CA 2.349 54.487 52.037 0.170 0.000 0.639 191 A CB -1.197 17.902 19.000 0.166 0.000 0.835 191 A HN 0.476 nan 8.150 nan 0.000 0.450 192 E N -0.381 119.882 120.200 0.105 0.000 2.118 192 E HA -0.088 4.265 4.350 0.005 0.000 0.195 192 E C 0.709 177.374 176.600 0.109 0.000 0.992 192 E CA 0.482 56.935 56.400 0.088 0.000 0.804 192 E CB -0.326 29.418 29.700 0.073 0.000 0.741 192 E HN 0.605 nan 8.360 nan 0.000 0.458 196 Y N 2.677 122.974 120.300 -0.005 0.000 2.114 196 Y HA -0.111 4.442 4.550 0.005 0.000 0.284 196 Y C 1.920 177.801 175.900 -0.032 0.000 1.143 196 Y CA 1.956 60.056 58.100 -0.001 0.000 1.135 196 Y CB -0.286 38.197 38.460 0.039 0.000 0.980 196 Y HN -0.014 nan 8.280 nan 0.000 0.499 197 L N 0.168 121.249 121.223 -0.237 0.000 2.013 197 L HA -0.289 4.054 4.340 0.005 0.000 0.212 197 L C 2.865 179.560 176.870 -0.292 0.000 1.073 197 L CA 1.346 55.978 54.840 -0.347 0.000 0.753 197 L CB -1.310 40.655 42.059 -0.157 0.000 0.890 197 L HN 0.374 nan 8.230 nan 0.000 0.432 198 A N 0.236 122.945 122.820 -0.185 0.000 1.909 198 A HA -0.321 4.002 4.320 0.005 0.000 0.221 198 A C 1.882 179.371 177.584 -0.158 0.000 1.223 198 A CA 2.568 54.516 52.037 -0.149 0.000 0.658 198 A CB -0.766 18.171 19.000 -0.105 0.000 0.831 198 A HN 0.503 nan 8.150 nan 0.000 0.462 199 D N -0.806 119.488 120.400 -0.177 0.000 2.355 199 D HA 0.046 4.689 4.640 0.005 0.000 0.218 199 D C 0.392 176.580 176.300 -0.186 0.000 1.004 199 D CA 0.575 54.485 54.000 -0.149 0.000 0.880 199 D CB -0.284 40.450 40.800 -0.111 0.000 0.911 199 D HN 0.389 nan 8.370 nan 0.000 0.528 200 T N 1.291 115.675 114.554 -0.283 0.000 2.856 200 T HA 0.034 4.387 4.350 0.005 0.000 0.306 200 T C 1.405 175.991 174.700 -0.190 0.000 1.062 200 T CA -0.250 61.682 62.100 -0.280 0.000 1.083 200 T CB 1.673 70.294 68.868 -0.411 0.000 0.984 200 T HN -0.058 nan 8.240 nan 0.000 0.542 201 E N 1.558 121.658 120.200 -0.166 0.000 2.075 201 E HA -0.020 4.333 4.350 0.005 0.000 0.190 201 E C 1.867 178.379 176.600 -0.147 0.000 0.969 201 E CA 0.766 57.086 56.400 -0.132 0.000 0.815 201 E CB -0.194 29.441 29.700 -0.108 0.000 0.776 201 E HN 0.618 nan 8.360 nan 0.000 0.457 202 E N 1.264 121.338 120.200 -0.211 0.000 2.516 202 E HA -0.040 4.313 4.350 0.005 0.000 0.199 202 E C -0.318 176.204 176.600 -0.130 0.000 1.069 202 E CA 0.436 56.711 56.400 -0.209 0.000 0.876 202 E CB 0.052 29.521 29.700 -0.384 0.000 0.843 202 E HN 0.120 nan 8.360 nan 0.000 0.530 203 D N 0.663 120.980 120.400 -0.138 0.000 2.557 203 D HA 0.070 4.713 4.640 0.005 0.000 0.236 203 D C 0.389 176.637 176.300 -0.086 0.000 1.154 203 D CA -0.083 53.853 54.000 -0.107 0.000 0.985 203 D CB 0.878 41.583 40.800 -0.157 0.000 1.010 203 D HN 0.076 nan 8.370 nan 0.000 0.516 204 K N 0.357 120.731 120.400 -0.042 0.000 2.280 204 K HA 0.035 4.358 4.320 0.005 0.000 0.202 204 K C 0.864 177.413 176.600 -0.085 0.000 1.047 204 K CA 0.547 56.818 56.287 -0.027 0.000 0.942 204 K CB 0.345 32.873 32.500 0.047 0.000 0.739 204 K HN 0.312 nan 8.250 nan 0.000 0.457 205 A N 0.545 123.317 122.820 -0.081 0.000 2.586 205 A HA 0.627 4.950 4.320 0.005 0.000 0.290 205 A C -1.648 175.897 177.584 -0.064 0.000 1.086 205 A CA -0.838 51.097 52.037 -0.169 0.000 0.665 205 A CB 1.145 20.030 19.000 -0.192 0.000 1.279 205 A HN 0.074 nan 8.150 nan 0.000 0.423 206 I N 0.699 121.225 120.570 -0.074 0.000 2.439 206 I HA 0.581 4.754 4.170 0.005 0.000 0.285 206 I C 0.241 176.398 176.117 0.067 0.000 1.021 206 I CA -0.510 60.797 61.300 0.013 0.000 1.091 206 I CB 1.905 39.897 38.000 -0.013 0.000 1.242 206 I HN 0.797 nan 8.210 nan 0.000 0.439 207 A N 8.029 130.953 122.820 0.173 0.000 2.304 207 A HA 0.917 5.240 4.320 0.005 0.000 0.323 207 A C -0.799 177.002 177.584 0.361 0.000 1.195 207 A CA -0.387 51.781 52.037 0.219 0.000 0.826 207 A CB 0.770 19.892 19.000 0.203 0.000 1.184 207 A HN 0.705 nan 8.150 nan 0.000 0.496 208 L N 1.788 123.169 121.223 0.263 0.000 2.408 208 L HA 0.421 4.764 4.340 0.005 0.000 0.268 208 L C -1.187 175.858 176.870 0.291 0.000 0.986 208 L CA -0.701 54.304 54.840 0.276 0.000 0.820 208 L CB 2.099 44.195 42.059 0.062 0.000 1.303 208 L HN 0.773 nan 8.230 nan 0.000 0.411 209 Y N 4.204 124.659 120.300 0.257 0.000 2.356 209 Y HA 0.654 5.207 4.550 0.005 0.000 0.334 209 Y C -0.791 175.179 175.900 0.116 0.000 0.958 209 Y CA -0.697 57.516 58.100 0.189 0.000 1.196 209 Y CB 0.776 39.400 38.460 0.273 0.000 1.137 209 Y HN 0.360 nan 8.280 nan 0.000 0.485 210 I N 6.069 126.327 120.570 -0.520 0.000 2.441 210 I HA 0.347 4.520 4.170 0.005 0.000 0.295 210 I C 0.338 176.126 176.117 -0.548 0.000 0.994 210 I CA -0.377 60.666 61.300 -0.429 0.000 1.144 210 I CB 2.186 39.917 38.000 -0.448 0.000 1.314 210 I HN 0.640 nan 8.210 nan 0.000 0.445 211 E N 3.493 123.512 120.200 -0.301 0.000 2.372 211 E HA 0.295 4.648 4.350 0.005 0.000 0.201 211 E C 0.562 177.065 176.600 -0.162 0.000 0.938 211 E CA -0.161 56.099 56.400 -0.233 0.000 0.944 211 E CB 1.107 30.762 29.700 -0.074 0.000 0.937 211 E HN 0.821 nan 8.360 nan 0.000 0.495 212 G N 1.157 109.912 108.800 -0.074 0.000 2.289 212 G HA2 0.294 4.257 3.960 0.005 0.000 0.315 212 G HA3 0.294 4.257 3.960 0.005 0.000 0.315 212 G C -0.931 174.020 174.900 0.085 0.000 1.587 212 G CA -0.741 44.365 45.100 0.009 0.000 0.949 212 G HN -0.032 nan 8.290 nan 0.000 0.626 213 V N 2.694 122.652 119.914 0.074 0.000 3.036 213 V HA 0.416 4.539 4.120 0.005 0.000 0.308 213 V C 1.845 177.980 176.094 0.068 0.000 1.070 213 V CA -0.061 62.274 62.300 0.059 0.000 1.056 213 V CB 1.578 33.270 31.823 -0.219 0.000 1.084 213 V HN 0.976 nan 8.190 nan 0.000 0.471 214 R N 1.664 122.224 120.500 0.099 0.000 2.052 214 R HA 0.086 4.429 4.340 0.005 0.000 0.224 214 R C 0.807 177.139 176.300 0.055 0.000 1.149 214 R CA 0.648 56.791 56.100 0.071 0.000 0.962 214 R CB -0.127 30.219 30.300 0.076 0.000 0.856 214 R HN 0.550 nan 8.270 nan 0.000 0.433 215 N N 1.211 119.964 118.700 0.087 0.000 2.918 215 N HA 0.103 4.846 4.740 0.005 0.000 0.247 215 N C 0.372 175.924 175.510 0.070 0.000 1.117 215 N CA 0.039 53.134 53.050 0.076 0.000 1.005 215 N CB 1.329 39.878 38.487 0.104 0.000 1.297 215 N HN 0.502 nan 8.380 nan 0.000 0.513 216 G N 1.719 110.507 108.800 -0.020 0.000 2.517 216 G HA2 -0.303 3.660 3.960 0.005 0.000 0.222 216 G HA3 -0.303 3.660 3.960 0.005 0.000 0.222 216 G C 1.658 176.540 174.900 -0.030 0.000 1.109 216 G CA 0.957 45.995 45.100 -0.104 0.000 0.746 216 G HN 0.367 nan 8.290 nan 0.000 0.576 217 K N 1.089 121.493 120.400 0.006 0.000 2.054 217 K HA 0.094 4.417 4.320 0.005 0.000 0.207 217 K C 2.359 178.995 176.600 0.060 0.000 1.031 217 K CA 1.334 57.630 56.287 0.015 0.000 0.952 217 K CB -0.761 31.739 32.500 0.001 0.000 0.775 217 K HN 0.190 nan 8.250 nan 0.000 0.447 218 K N -0.473 119.969 120.400 0.071 0.000 2.173 218 K HA -0.180 4.143 4.320 0.005 0.000 0.207 218 K C 0.924 177.584 176.600 0.100 0.000 1.046 218 K CA 0.798 57.130 56.287 0.074 0.000 0.929 218 K CB -0.423 32.126 32.500 0.081 0.000 0.720 218 K HN 0.101 nan 8.250 nan 0.000 0.453 222 V N 1.698 121.548 119.914 -0.107 0.000 2.667 222 V HA 0.027 4.150 4.120 0.005 0.000 0.252 222 V C 2.320 178.300 176.094 -0.191 0.000 1.065 222 V CA 1.965 64.184 62.300 -0.135 0.000 1.083 222 V CB -0.499 31.238 31.823 -0.143 0.000 0.692 222 V HN 0.459 nan 8.190 nan 0.000 0.468 223 A N 0.108 122.766 122.820 -0.269 0.000 1.874 223 A HA -0.171 4.152 4.320 0.005 0.000 0.214 223 A C 2.311 179.823 177.584 -0.120 0.000 1.189 223 A CA 1.716 53.605 52.037 -0.246 0.000 0.615 223 A CB -0.425 18.398 19.000 -0.294 0.000 0.830 223 A HN 0.475 nan 8.150 nan 0.000 0.443 224 K N -0.259 120.093 120.400 -0.080 0.000 2.152 224 K HA -0.160 4.162 4.320 0.005 0.000 0.206 224 K C 2.090 178.660 176.600 -0.050 0.000 1.048 224 K CA 1.537 57.797 56.287 -0.045 0.000 0.933 224 K CB -0.124 32.359 32.500 -0.028 0.000 0.721 224 K HN 0.452 nan 8.250 nan 0.000 0.447 225 R N -0.383 120.080 120.500 -0.061 0.000 2.140 225 R HA 0.024 4.367 4.340 0.005 0.000 0.213 225 R C 2.161 178.422 176.300 -0.064 0.000 1.059 225 R CA 0.686 56.753 56.100 -0.054 0.000 1.000 225 R CB 0.156 30.427 30.300 -0.048 0.000 0.910 225 R HN 0.025 nan 8.270 nan 0.000 0.455 226 V N 0.351 120.214 119.914 -0.084 0.000 2.591 226 V HA -0.169 3.954 4.120 0.005 0.000 0.249 226 V C 2.363 178.398 176.094 -0.098 0.000 1.053 226 V CA 1.995 64.239 62.300 -0.093 0.000 1.068 226 V CB -0.192 31.564 31.823 -0.111 0.000 0.689 226 V HN 0.385 nan 8.190 nan 0.000 0.462 227 T N -0.456 114.042 114.554 -0.094 0.000 2.897 227 T HA -0.195 4.158 4.350 0.005 0.000 0.271 227 T C 1.851 176.502 174.700 -0.082 0.000 1.084 227 T CA 1.202 63.245 62.100 -0.095 0.000 1.123 227 T CB -0.239 68.585 68.868 -0.072 0.000 0.865 227 T HN 0.352 nan 8.240 nan 0.000 0.496 228 K N 0.851 121.212 120.400 -0.065 0.000 2.283 228 K HA 0.052 4.375 4.320 0.005 0.000 0.202 228 K C 2.102 178.668 176.600 -0.056 0.000 1.048 228 K CA 0.959 57.215 56.287 -0.051 0.000 0.948 228 K CB -0.025 32.451 32.500 -0.040 0.000 0.742 228 K HN 0.488 nan 8.250 nan 0.000 0.458 229 K N 0.757 121.114 120.400 -0.072 0.000 2.287 229 K HA 0.036 4.359 4.320 0.005 0.000 0.199 229 K C 0.293 176.833 176.600 -0.099 0.000 1.061 229 K CA 0.474 56.716 56.287 -0.075 0.000 0.976 229 K CB 0.498 32.953 32.500 -0.077 0.000 0.898 229 K HN 0.079 nan 8.250 nan 0.000 0.492 230 K N 1.091 121.410 120.400 -0.134 0.000 2.561 230 K HA 0.300 4.623 4.320 0.005 0.000 0.254 230 K C -3.175 173.268 176.600 -0.261 0.000 0.942 230 K CA -1.877 54.290 56.287 -0.201 0.000 0.818 230 K CB 2.054 34.446 32.500 -0.181 0.000 1.306 230 K HN -0.263 nan 8.250 nan 0.000 0.435 231 P HA 0.086 nan 4.420 nan 0.000 0.268 231 P C -0.569 176.533 177.300 -0.331 0.000 1.208 231 P CA -0.018 62.803 63.100 -0.464 0.000 0.777 231 P CB 0.725 31.838 31.700 -0.978 0.000 0.875 232 I N 2.544 122.991 120.570 -0.206 0.000 2.468 232 I HA 0.275 4.447 4.170 0.005 0.000 0.285 232 I C -0.228 175.833 176.117 -0.094 0.000 1.039 232 I CA -0.955 60.271 61.300 -0.124 0.000 1.074 232 I CB 1.479 39.421 38.000 -0.095 0.000 1.228 232 I HN 0.106 nan 8.210 nan 0.000 0.436 233 I N 5.933 126.473 120.570 -0.051 0.000 2.321 233 I HA 0.581 4.753 4.170 0.005 0.000 0.291 233 I C 0.331 176.411 176.117 -0.062 0.000 0.998 233 I CA -0.117 61.166 61.300 -0.028 0.000 1.227 233 I CB 1.611 39.644 38.000 0.055 0.000 1.368 233 I HN 0.558 nan 8.210 nan 0.000 0.466 234 A N 6.407 129.114 122.820 -0.188 0.000 2.342 234 A HA 0.855 5.178 4.320 0.005 0.000 0.323 234 A C -1.291 176.169 177.584 -0.207 0.000 1.125 234 A CA -0.590 51.280 52.037 -0.279 0.000 0.785 234 A CB 1.246 19.821 19.000 -0.708 0.000 1.221 234 A HN 0.597 nan 8.150 nan 0.000 0.463 235 L N 1.858 123.029 121.223 -0.086 0.000 2.305 235 L HA 0.732 5.075 4.340 0.005 0.000 0.284 235 L C -0.378 176.426 176.870 -0.109 0.000 1.013 235 L CA -0.472 54.365 54.840 -0.004 0.000 0.819 235 L CB 1.370 43.538 42.059 0.181 0.000 1.227 235 L HN 0.594 nan 8.230 nan 0.000 0.417 236 K N 4.653 124.991 120.400 -0.103 0.000 2.339 236 K HA 0.838 5.161 4.320 0.005 0.000 0.264 236 K C -0.849 175.663 176.600 -0.147 0.000 0.986 236 K CA -0.129 56.042 56.287 -0.192 0.000 0.866 236 K CB 1.373 33.798 32.500 -0.125 0.000 1.103 236 K HN 0.729 nan 8.250 nan 0.000 0.441 237 A N 2.891 125.582 122.820 -0.215 0.000 2.264 237 A HA 0.809 5.132 4.320 0.005 0.000 0.304 237 A C 0.164 177.694 177.584 -0.090 0.000 1.100 237 A CA 0.018 52.019 52.037 -0.059 0.000 0.839 237 A CB 0.141 19.180 19.000 0.065 0.000 1.121 237 A HN 1.270 nan 8.150 nan 0.000 0.496 238 G N -0.095 108.689 108.800 -0.025 0.000 2.879 238 G HA2 0.278 4.241 3.960 0.005 0.000 0.686 238 G HA3 0.278 4.241 3.960 0.005 0.000 0.686 238 G C -0.711 174.170 174.900 -0.032 0.000 1.115 238 G CA 0.172 45.254 45.100 -0.031 0.000 0.770 238 G HN 1.275 nan 8.290 nan 0.000 0.601 260 I N 0.944 121.533 120.570 0.032 0.000 2.286 260 I HA -0.063 4.110 4.170 0.005 0.000 0.248 260 I C 1.506 177.537 176.117 -0.143 0.000 1.115 260 I CA 1.723 62.989 61.300 -0.056 0.000 1.392 260 I CB -0.157 37.790 38.000 -0.088 0.000 1.065 260 I HN 0.310 nan 8.210 nan 0.000 0.418 261 Y N 1.254 121.437 120.300 -0.195 0.000 2.184 261 Y HA -0.163 4.390 4.550 0.005 0.000 0.290 261 Y C 2.465 178.166 175.900 -0.331 0.000 1.129 261 Y CA 1.974 59.808 58.100 -0.442 0.000 1.144 261 Y CB -0.462 37.795 38.460 -0.338 0.000 0.995 261 Y HN 0.235 nan 8.280 nan 0.000 0.513 262 E N 0.034 120.354 120.200 0.200 0.000 2.007 262 E HA -0.331 4.022 4.350 0.005 0.000 0.203 262 E C 2.445 179.165 176.600 0.200 0.000 1.020 262 E CA 1.221 57.796 56.400 0.292 0.000 0.845 262 E CB -0.634 29.181 29.700 0.192 0.000 0.779 262 E HN 0.437 nan 8.360 nan 0.000 0.466 263 A N 1.559 124.439 122.820 0.100 0.000 1.927 263 A HA -0.261 4.062 4.320 0.005 0.000 0.220 263 A C 2.432 180.047 177.584 0.051 0.000 1.185 263 A CA 2.460 54.539 52.037 0.069 0.000 0.639 263 A CB -0.923 18.095 19.000 0.031 0.000 0.820 263 A HN 0.363 nan 8.150 nan 0.000 0.451 264 A N -1.289 121.517 122.820 -0.023 0.000 1.877 264 A HA 0.006 4.329 4.320 0.005 0.000 0.216 264 A C 1.932 179.540 177.584 0.040 0.000 1.186 264 A CA 1.645 53.640 52.037 -0.071 0.000 0.620 264 A CB -0.752 18.103 19.000 -0.241 0.000 0.822 264 A HN 0.445 nan 8.150 nan 0.000 0.443 265 F N 0.724 120.720 119.950 0.076 0.000 2.126 265 F HA -0.174 4.356 4.527 0.005 0.000 0.299 265 F C 2.382 178.222 175.800 0.068 0.000 1.096 265 F CA 1.504 59.564 58.000 0.100 0.000 1.255 265 F CB -0.362 38.708 39.000 0.117 0.000 0.997 265 F HN 0.119 nan 8.300 nan 0.000 0.479 266 K N -0.188 120.372 120.400 0.266 0.000 2.001 266 K HA -0.214 4.108 4.320 0.005 0.000 0.214 266 K C 1.943 178.609 176.600 0.109 0.000 1.050 266 K CA 1.385 57.768 56.287 0.160 0.000 0.934 266 K CB -0.898 31.680 32.500 0.130 0.000 0.718 266 K HN 0.219 nan 8.250 nan 0.000 0.443 267 Q N 0.582 120.434 119.800 0.087 0.000 2.234 267 Q HA -0.058 4.285 4.340 0.005 0.000 0.206 267 Q C 1.998 178.027 176.000 0.049 0.000 0.980 267 Q CA 1.058 56.893 55.803 0.054 0.000 0.869 267 Q CB -0.455 28.304 28.738 0.034 0.000 0.912 267 Q HN 0.182 nan 8.270 nan 0.000 0.436 268 S N -1.702 114.044 115.700 0.077 0.000 2.528 268 S HA 0.197 4.670 4.470 0.005 0.000 0.219 268 S C 1.047 175.669 174.600 0.038 0.000 0.985 268 S CA 0.739 58.973 58.200 0.056 0.000 0.914 268 S CB -0.055 63.202 63.200 0.093 0.000 0.776 268 S HN 0.573 nan 8.310 nan 0.000 0.526 269 G N 0.889 109.721 108.800 0.053 0.000 2.132 269 G HA2 -0.223 3.740 3.960 0.005 0.000 0.234 269 G HA3 -0.223 3.740 3.960 0.005 0.000 0.234 269 G C 0.108 175.012 174.900 0.007 0.000 0.989 269 G CA 0.183 45.296 45.100 0.021 0.000 0.676 269 G HN 1.254 nan 8.290 nan 0.000 0.522 270 V N -0.867 119.074 119.914 0.044 0.000 2.465 270 V HA 0.788 4.910 4.120 0.005 0.000 0.279 270 V C 0.856 176.936 176.094 -0.023 0.000 1.045 270 V CA -1.321 60.974 62.300 -0.009 0.000 0.938 270 V CB 1.420 33.240 31.823 -0.005 0.000 0.986 270 V HN 0.357 nan 8.190 nan 0.000 0.467 271 L N 5.149 126.346 121.223 -0.043 0.000 2.416 271 L HA 0.395 4.737 4.340 0.005 0.000 0.272 271 L C -0.013 176.840 176.870 -0.029 0.000 1.161 271 L CA -0.252 54.585 54.840 -0.004 0.000 0.845 271 L CB 1.151 43.222 42.059 0.020 0.000 1.119 271 L HN 0.520 nan 8.230 nan 0.000 0.464 272 V N 2.793 122.731 119.914 0.040 0.000 2.427 272 V HA 0.617 4.740 4.120 0.005 0.000 0.286 272 V C 0.383 176.510 176.094 0.056 0.000 1.034 272 V CA -0.429 61.872 62.300 0.001 0.000 0.893 272 V CB 1.397 33.260 31.823 0.066 0.000 0.982 272 V HN 0.893 nan 8.190 nan 0.000 0.452 273 A N 3.690 126.520 122.820 0.016 0.000 2.350 273 A HA 0.656 4.979 4.320 0.005 0.000 0.324 273 A C 0.433 178.040 177.584 0.038 0.000 1.118 273 A CA -0.614 51.450 52.037 0.044 0.000 0.783 273 A CB 0.999 20.028 19.000 0.049 0.000 1.236 273 A HN 0.705 nan 8.150 nan 0.000 0.457 274 N N 0.048 118.771 118.700 0.040 0.000 2.322 274 N HA 0.077 4.820 4.740 0.005 0.000 0.181 274 N C 0.249 175.788 175.510 0.048 0.000 1.088 274 N CA 1.291 54.364 53.050 0.039 0.000 0.885 274 N CB 0.700 39.203 38.487 0.026 0.000 1.013 274 N HN 0.878 nan 8.380 nan 0.000 0.472 275 T N -3.227 111.356 114.554 0.049 0.000 2.883 275 T HA 0.494 4.847 4.350 0.005 0.000 0.296 275 T C 1.369 176.103 174.700 0.056 0.000 1.117 275 T CA -0.680 61.451 62.100 0.052 0.000 1.006 275 T CB 1.070 69.959 68.868 0.034 0.000 1.191 275 T HN -0.179 nan 8.240 nan 0.000 0.508 276 I N 0.531 121.132 120.570 0.051 0.000 2.208 276 I HA -0.151 4.022 4.170 0.005 0.000 0.245 276 I C 2.133 178.264 176.117 0.024 0.000 1.097 276 I CA 1.423 62.744 61.300 0.035 0.000 1.363 276 I CB -0.247 37.762 38.000 0.015 0.000 1.051 276 I HN 0.716 nan 8.210 nan 0.000 0.413 277 D N 0.675 121.091 120.400 0.028 0.000 2.219 277 D HA -0.076 4.567 4.640 0.005 0.000 0.205 277 D C 1.045 177.370 176.300 0.041 0.000 0.970 277 D CA 0.783 54.803 54.000 0.034 0.000 0.851 277 D CB 0.019 40.839 40.800 0.034 0.000 0.943 277 D HN 0.475 nan 8.370 nan 0.000 0.488 284 R N 0.741 121.354 120.500 0.189 0.000 2.148 284 R HA 0.044 4.387 4.340 0.005 0.000 0.227 284 R C 2.175 178.522 176.300 0.079 0.000 1.103 284 R CA 1.207 57.369 56.100 0.104 0.000 0.983 284 R CB -0.234 30.094 30.300 0.047 0.000 0.874 284 R HN 0.524 nan 8.270 nan 0.000 0.451 285 A N 0.513 123.340 122.820 0.011 0.000 2.121 285 A HA -0.087 4.236 4.320 0.005 0.000 0.218 285 A C 1.287 178.682 177.584 -0.316 0.000 1.154 285 A CA 0.839 52.772 52.037 -0.173 0.000 0.679 285 A CB -0.421 18.369 19.000 -0.351 0.000 0.795 285 A HN 0.209 nan 8.150 nan 0.000 0.458 286 F N 1.001 120.966 119.950 0.025 0.000 2.795 286 F HA -0.014 4.516 4.527 0.005 0.000 0.303 286 F C 2.238 178.038 175.800 -0.000 0.000 1.186 286 F CA 0.766 58.769 58.000 0.005 0.000 1.415 286 F CB -0.269 38.730 39.000 -0.002 0.000 1.106 286 F HN 0.294 nan 8.300 nan 0.000 0.558 287 S N -1.964 113.784 115.700 0.080 0.000 2.489 287 S HA 0.004 4.476 4.470 0.005 0.000 0.228 287 S C 0.911 175.524 174.600 0.021 0.000 0.995 287 S CA 0.135 58.362 58.200 0.044 0.000 0.934 287 S CB -0.096 63.108 63.200 0.007 0.000 0.771 287 S HN 0.223 nan 8.310 nan 0.000 0.522 288 Q N 1.775 121.575 119.800 0.000 0.000 2.195 288 Q HA 0.500 4.842 4.340 0.005 0.000 0.250 288 Q C -2.626 173.380 176.000 0.009 0.000 0.988 288 Q CA -2.265 53.535 55.803 -0.006 0.000 0.911 288 Q CB 0.655 29.377 28.738 -0.027 0.000 1.258 288 Q HN 0.217 nan 8.270 nan 0.000 0.475 289 P HA 0.175 nan 4.420 nan 0.000 0.274 289 P C -0.366 176.942 177.300 0.013 0.000 1.231 289 P CA -0.187 62.925 63.100 0.020 0.000 0.790 289 P CB 0.758 32.466 31.700 0.014 0.000 0.951 290 L N 3.087 124.328 121.223 0.030 0.000 2.439 290 L HA 0.286 4.628 4.340 0.005 0.000 0.269 290 L C -1.460 175.415 176.870 0.008 0.000 1.179 290 L CA -1.581 53.275 54.840 0.026 0.000 0.828 290 L CB 0.051 42.139 42.059 0.049 0.000 1.106 290 L HN 0.335 nan 8.230 nan 0.000 0.467 291 P HA 0.276 nan 4.420 nan 0.000 0.283 291 P C -0.328 176.973 177.300 0.001 0.000 1.271 291 P CA -0.720 62.378 63.100 -0.004 0.000 0.841 291 P CB 2.203 33.894 31.700 -0.014 0.000 1.122 292 R N 0.962 121.463 120.500 0.002 0.000 2.074 292 R HA 0.216 4.558 4.340 0.005 0.000 0.218 292 R C 0.931 177.233 176.300 0.003 0.000 1.137 292 R CA 1.305 57.407 56.100 0.003 0.000 0.998 292 R CB -0.664 29.639 30.300 0.004 0.000 0.895 292 R HN 0.700 nan 8.270 nan 0.000 0.442 293 G N 0.412 109.214 108.800 0.003 0.000 2.644 293 G HA2 0.159 4.122 3.960 0.005 0.000 0.307 293 G HA3 0.159 4.122 3.960 0.005 0.000 0.307 293 G C -0.162 174.741 174.900 0.004 0.000 1.250 293 G CA -0.435 44.668 45.100 0.004 0.000 0.996 293 G HN 0.389 nan 8.290 nan 0.000 0.489 294 N N -0.649 118.056 118.700 0.009 0.000 2.276 294 N HA 0.070 4.813 4.740 0.005 0.000 0.212 294 N C -0.179 175.337 175.510 0.009 0.000 1.127 294 N CA -0.229 52.829 53.050 0.012 0.000 0.834 294 N CB 0.543 39.044 38.487 0.023 0.000 1.014 294 N HN 0.036 nan 8.380 nan 0.000 0.491 295 K N 0.990 121.393 120.400 0.006 0.000 2.278 295 K HA 0.247 4.570 4.320 0.005 0.000 0.289 295 K C -0.574 176.027 176.600 0.002 0.000 1.080 295 K CA -0.214 56.075 56.287 0.003 0.000 0.934 295 K CB 0.760 33.262 32.500 0.002 0.000 1.093 295 K HN -0.032 nan 8.250 nan 0.000 0.459 296 V N 1.851 121.766 119.914 0.002 0.000 2.617 296 V HA 0.668 4.791 4.120 0.005 0.000 0.298 296 V C 0.084 176.178 176.094 -0.001 0.000 1.048 296 V CA -1.218 61.082 62.300 0.001 0.000 0.964 296 V CB 1.674 33.498 31.823 0.001 0.000 1.004 296 V HN 0.709 nan 8.190 nan 0.000 0.466 297 A N 4.930 127.750 122.820 -0.000 0.000 2.304 297 A HA 0.832 5.155 4.320 0.005 0.000 0.314 297 A C -0.547 177.036 177.584 -0.002 0.000 1.187 297 A CA -0.485 51.550 52.037 -0.004 0.000 0.810 297 A CB 0.451 19.449 19.000 -0.003 0.000 1.183 297 A HN 0.732 nan 8.150 nan 0.000 0.487 301 N N 1.495 120.177 118.700 -0.030 0.000 2.235 301 N HA 0.450 5.193 4.740 0.005 0.000 0.209 301 N C -0.188 175.327 175.510 0.008 0.000 1.122 301 N CA 0.075 53.136 53.050 0.018 0.000 0.845 301 N CB 0.734 39.290 38.487 0.115 0.000 1.004 301 N HN 0.818 nan 8.380 nan 0.000 0.499 302 A N -0.936 121.876 122.820 -0.012 0.000 2.456 302 A HA 0.677 5.000 4.320 0.005 0.000 0.288 302 A C 0.958 178.534 177.584 -0.012 0.000 1.042 302 A CA -0.425 51.608 52.037 -0.007 0.000 0.738 302 A CB 0.955 19.950 19.000 -0.009 0.000 1.266 302 A HN 0.081 nan 8.150 nan 0.000 0.407 303 G N 2.027 110.820 108.800 -0.010 0.000 2.480 303 G HA2 0.056 4.019 3.960 0.005 0.000 0.216 303 G HA3 0.056 4.019 3.960 0.005 0.000 0.216 303 G C 1.506 176.400 174.900 -0.011 0.000 1.200 303 G CA 1.659 46.751 45.100 -0.013 0.000 0.782 303 G HN 1.481 nan 8.290 nan 0.000 0.554 304 G N 1.839 110.635 108.800 -0.008 0.000 2.599 304 G HA2 -0.198 3.765 3.960 0.005 0.000 0.219 304 G HA3 -0.198 3.765 3.960 0.005 0.000 0.219 304 G C 0.150 175.046 174.900 -0.006 0.000 1.193 304 G CA 1.474 46.570 45.100 -0.007 0.000 0.778 304 G HN 0.435 nan 8.290 nan 0.000 0.589 305 P HA -0.061 nan 4.420 nan 0.000 0.216 305 P C 2.067 179.366 177.300 -0.002 0.000 1.150 305 P CA 1.791 64.890 63.100 -0.002 0.000 0.843 305 P CB -0.435 31.263 31.700 -0.004 0.000 0.787 306 G N -0.620 108.176 108.800 -0.007 0.000 2.402 306 G HA2 -0.199 3.764 3.960 0.005 0.000 0.216 306 G HA3 -0.199 3.764 3.960 0.005 0.000 0.216 306 G C 1.620 176.514 174.900 -0.010 0.000 1.162 306 G CA 0.547 45.641 45.100 -0.009 0.000 0.777 306 G HN 0.138 nan 8.290 nan 0.000 0.539 307 V N 1.121 121.028 119.914 -0.011 0.000 2.255 307 V HA -0.164 3.959 4.120 0.005 0.000 0.247 307 V C 2.942 179.029 176.094 -0.012 0.000 1.051 307 V CA 1.617 63.910 62.300 -0.012 0.000 1.018 307 V CB -0.530 31.287 31.823 -0.011 0.000 0.641 307 V HN 0.343 nan 8.190 nan 0.000 0.445 308 L N -0.415 120.802 121.223 -0.010 0.000 2.042 308 L HA -0.202 4.141 4.340 0.005 0.000 0.210 308 L C 2.625 179.487 176.870 -0.013 0.000 1.076 308 L CA 2.083 56.917 54.840 -0.011 0.000 0.749 308 L CB -1.125 40.929 42.059 -0.007 0.000 0.893 308 L HN 0.382 nan 8.230 nan 0.000 0.432 309 T N -0.016 114.531 114.554 -0.010 0.000 2.643 309 T HA -0.191 4.161 4.350 0.005 0.000 0.264 309 T C 2.058 176.748 174.700 -0.017 0.000 1.045 309 T CA 1.395 63.487 62.100 -0.013 0.000 1.155 309 T CB -0.404 68.462 68.868 -0.004 0.000 0.863 309 T HN 0.442 nan 8.240 nan 0.000 0.420 310 A N 1.893 124.704 122.820 -0.014 0.000 1.927 310 A HA -0.274 4.049 4.320 0.005 0.000 0.220 310 A C 2.205 179.778 177.584 -0.018 0.000 1.185 310 A CA 2.227 54.255 52.037 -0.015 0.000 0.639 310 A CB -0.978 18.013 19.000 -0.014 0.000 0.820 310 A HN 0.599 nan 8.150 nan 0.000 0.451 311 D N -1.034 119.355 120.400 -0.019 0.000 2.144 311 D HA -0.164 4.479 4.640 0.005 0.000 0.199 311 D C 1.710 177.993 176.300 -0.028 0.000 0.984 311 D CA 1.378 55.365 54.000 -0.021 0.000 0.834 311 D CB -0.034 40.755 40.800 -0.019 0.000 0.955 311 D HN 0.388 nan 8.370 nan 0.000 0.465 312 E N 0.539 120.721 120.200 -0.031 0.000 2.072 312 E HA -0.080 4.272 4.350 0.005 0.000 0.191 312 E C 2.507 179.078 176.600 -0.048 0.000 0.985 312 E CA 0.227 56.602 56.400 -0.043 0.000 0.801 312 E CB -0.432 29.242 29.700 -0.044 0.000 0.750 312 E HN 0.418 nan 8.360 nan 0.000 0.452 313 L N 1.249 122.451 121.223 -0.035 0.000 2.131 313 L HA -0.170 4.173 4.340 0.005 0.000 0.210 313 L C 2.268 179.122 176.870 -0.027 0.000 1.092 313 L CA 1.248 56.072 54.840 -0.026 0.000 0.759 313 L CB -0.303 41.748 42.059 -0.015 0.000 0.903 313 L HN 0.082 nan 8.230 nan 0.000 0.435 314 D N 0.366 120.750 120.400 -0.028 0.000 2.312 314 D HA -0.189 4.454 4.640 0.005 0.000 0.211 314 D C 2.029 178.306 176.300 -0.039 0.000 0.964 314 D CA 0.795 54.780 54.000 -0.026 0.000 0.877 314 D CB 0.326 41.114 40.800 -0.021 0.000 0.924 314 D HN 0.290 nan 8.370 nan 0.000 0.515 315 K N -0.143 120.224 120.400 -0.056 0.000 2.356 315 K HA 0.041 4.364 4.320 0.005 0.000 0.195 315 K C 1.588 178.115 176.600 -0.121 0.000 1.037 315 K CA -0.033 56.209 56.287 -0.075 0.000 1.014 315 K CB 0.358 32.813 32.500 -0.076 0.000 0.815 315 K HN -0.167 nan 8.250 nan 0.000 0.507 316 R N -0.330 120.094 120.500 -0.127 0.000 2.317 316 R HA 0.119 4.462 4.340 0.005 0.000 0.208 316 R C 0.897 177.146 176.300 -0.086 0.000 0.914 316 R CA 0.783 56.759 56.100 -0.207 0.000 1.060 316 R CB 0.470 30.682 30.300 -0.147 0.000 1.015 316 R HN 0.489 nan 8.270 nan 0.000 0.498 317 G N 0.837 109.615 108.800 -0.038 0.000 2.179 317 G HA2 -0.264 3.699 3.960 0.005 0.000 0.260 317 G HA3 -0.264 3.699 3.960 0.005 0.000 0.260 317 G C 0.336 175.255 174.900 0.032 0.000 0.977 317 G CA 0.202 45.306 45.100 0.007 0.000 0.641 317 G HN 0.210 nan 8.290 nan 0.000 0.533 318 L N -0.839 120.404 121.223 0.034 0.000 2.505 318 L HA 0.658 5.001 4.340 0.005 0.000 0.226 318 L C 0.749 177.628 176.870 0.015 0.000 1.211 318 L CA -0.306 54.555 54.840 0.035 0.000 0.828 318 L CB 0.470 42.551 42.059 0.037 0.000 1.331 318 L HN -0.038 nan 8.230 nan 0.000 0.513 319 K N 0.556 120.963 120.400 0.012 0.000 2.533 319 K HA 0.522 4.845 4.320 0.005 0.000 0.272 319 K C -1.293 175.308 176.600 0.002 0.000 0.985 319 K CA -0.679 55.611 56.287 0.005 0.000 0.876 319 K CB 2.048 34.551 32.500 0.005 0.000 1.452 319 K HN 0.343 nan 8.250 nan 0.000 0.439 320 L N 1.762 122.984 121.223 -0.002 0.000 2.305 320 L HA 0.411 4.754 4.340 0.005 0.000 0.281 320 L C 0.622 177.490 176.870 -0.004 0.000 1.085 320 L CA -0.836 54.001 54.840 -0.005 0.000 0.813 320 L CB 1.278 43.332 42.059 -0.008 0.000 1.157 320 L HN 0.638 nan 8.230 nan 0.000 0.436 321 A N 2.537 125.355 122.820 -0.004 0.000 2.425 321 A HA 0.374 4.697 4.320 0.005 0.000 0.249 321 A C 0.249 177.829 177.584 -0.007 0.000 1.084 321 A CA -0.123 51.911 52.037 -0.004 0.000 0.781 321 A CB 0.103 19.101 19.000 -0.003 0.000 1.019 321 A HN 0.685 nan 8.150 nan 0.000 0.490 322 T N 4.029 118.580 114.554 -0.006 0.000 2.727 322 T HA 0.422 4.775 4.350 0.005 0.000 0.298 322 T C 0.423 175.118 174.700 -0.008 0.000 0.942 322 T CA -0.043 62.052 62.100 -0.008 0.000 0.997 322 T CB -0.167 68.697 68.868 -0.007 0.000 0.917 322 T HN 0.436 nan 8.240 nan 0.000 0.487 323 L N 2.445 123.662 121.223 -0.011 0.000 2.476 323 L HA 0.284 4.626 4.340 0.005 0.000 0.264 323 L C 1.074 177.939 176.870 -0.009 0.000 1.224 323 L CA -0.443 54.390 54.840 -0.010 0.000 0.821 323 L CB 0.272 42.322 42.059 -0.014 0.000 1.101 323 L HN 0.571 nan 8.230 nan 0.000 0.488 324 E N 0.406 120.602 120.200 -0.007 0.000 2.313 324 E HA -0.016 4.337 4.350 0.005 0.000 0.276 324 E C 0.606 177.203 176.600 -0.006 0.000 1.031 324 E CA -0.442 55.954 56.400 -0.005 0.000 0.857 324 E CB 0.976 30.674 29.700 -0.003 0.000 1.040 324 E HN 0.441 nan 8.360 nan 0.000 0.408 325 E N 3.574 123.771 120.200 -0.006 0.000 2.086 325 E HA -0.279 4.074 4.350 0.005 0.000 0.200 325 E C 1.424 178.021 176.600 -0.005 0.000 1.012 325 E CA 1.755 58.151 56.400 -0.007 0.000 0.812 325 E CB 0.073 29.770 29.700 -0.006 0.000 0.743 325 E HN 0.515 nan 8.360 nan 0.000 0.453 326 K N -0.311 120.088 120.400 -0.002 0.000 2.103 326 K HA -0.113 4.210 4.320 0.005 0.000 0.207 326 K C 2.252 178.855 176.600 0.006 0.000 1.048 326 K CA 1.702 57.990 56.287 0.003 0.000 0.930 326 K CB -0.382 32.120 32.500 0.003 0.000 0.716 326 K HN 0.017 nan 8.250 nan 0.000 0.444 327 T N 2.058 116.613 114.554 0.002 0.000 2.668 327 T HA -0.032 4.321 4.350 0.005 0.000 0.262 327 T C 1.970 176.669 174.700 -0.003 0.000 1.045 327 T CA 1.087 63.189 62.100 0.004 0.000 1.152 327 T CB -0.234 68.633 68.868 -0.002 0.000 0.864 327 T HN 0.135 nan 8.240 nan 0.000 0.419 328 I N 1.101 121.663 120.570 -0.014 0.000 2.315 328 I HA -0.198 3.975 4.170 0.005 0.000 0.251 328 I C 2.490 178.587 176.117 -0.032 0.000 1.125 328 I CA 1.471 62.754 61.300 -0.028 0.000 1.392 328 I CB -0.406 37.579 38.000 -0.026 0.000 1.065 328 I HN 0.388 nan 8.210 nan 0.000 0.424 329 E N 0.026 120.216 120.200 -0.016 0.000 2.230 329 E HA -0.191 4.162 4.350 0.005 0.000 0.192 329 E C 1.922 178.522 176.600 -0.000 0.000 0.987 329 E CA 0.456 56.848 56.400 -0.013 0.000 0.841 329 E CB 0.110 29.807 29.700 -0.004 0.000 0.783 329 E HN 0.294 nan 8.360 nan 0.000 0.481 330 E N 1.427 121.641 120.200 0.023 0.000 2.015 330 E HA -0.125 4.228 4.350 0.005 0.000 0.191 330 E C 1.966 178.619 176.600 0.089 0.000 0.991 330 E CA 0.995 57.445 56.400 0.083 0.000 0.802 330 E CB -0.287 29.473 29.700 0.100 0.000 0.759 330 E HN 0.151 nan 8.360 nan 0.000 0.447 331 L N 0.096 121.316 121.223 -0.005 0.000 2.081 331 L HA -0.219 4.124 4.340 0.005 0.000 0.212 331 L C 2.750 179.337 176.870 -0.473 0.000 1.080 331 L CA 1.666 56.324 54.840 -0.304 0.000 0.754 331 L CB -0.428 41.506 42.059 -0.208 0.000 0.893 331 L HN 0.119 nan 8.230 nan 0.000 0.433 332 R N 0.297 120.665 120.500 -0.220 0.000 2.127 332 R HA -0.175 4.168 4.340 0.005 0.000 0.238 332 R C 2.540 178.750 176.300 -0.150 0.000 1.134 332 R CA 1.668 57.664 56.100 -0.174 0.000 0.975 332 R CB -0.178 30.068 30.300 -0.090 0.000 0.865 332 R HN 0.520 nan 8.270 nan 0.000 0.447 333 S N -0.591 115.062 115.700 -0.079 0.000 2.428 333 S HA -0.107 4.366 4.470 0.005 0.000 0.230 333 S C 1.520 176.164 174.600 0.074 0.000 1.014 333 S CA 0.817 59.027 58.200 0.018 0.000 0.957 333 S CB -0.317 62.935 63.200 0.087 0.000 0.784 333 S HN 0.563 nan 8.310 nan 0.000 0.499 334 F N 0.072 120.020 119.950 -0.002 0.000 2.728 334 F HA 0.582 5.111 4.527 0.004 0.000 0.314 334 F C 0.096 175.901 175.800 0.009 0.000 1.094 334 F CA -1.144 56.859 58.000 0.005 0.000 1.217 334 F CB -0.047 38.957 39.000 0.007 0.000 1.056 334 F HN -0.029 nan 8.300 nan 0.000 0.577 335 L N 2.310 123.186 121.223 -0.578 0.000 2.399 335 L HA 0.481 4.824 4.340 0.005 0.000 0.265 335 L C -2.005 174.773 176.870 -0.152 0.000 1.089 335 L CA -2.124 52.502 54.840 -0.357 0.000 0.802 335 L CB 0.408 42.170 42.059 -0.495 0.000 1.180 335 L HN -0.193 nan 8.230 nan 0.000 0.454 336 P HA 0.029 nan 4.420 nan 0.000 0.265 336 P C -2.321 174.944 177.300 -0.058 0.000 1.187 336 P CA -0.632 62.445 63.100 -0.039 0.000 0.766 336 P CB -0.404 31.289 31.700 -0.013 0.000 0.820 340 A N 1.259 124.040 122.820 -0.066 0.000 2.350 340 A HA 0.542 4.865 4.320 0.005 0.000 0.293 340 A C 0.686 178.224 177.584 -0.076 0.000 1.231 340 A CA 0.348 52.348 52.037 -0.062 0.000 0.883 340 A CB -0.382 18.589 19.000 -0.048 0.000 1.133 340 A HN 2.056 nan 8.150 nan 0.000 0.533 341 V N 0.912 120.780 119.914 -0.078 0.000 2.887 341 V HA 0.260 4.383 4.120 0.005 0.000 0.370 341 V C 0.460 176.517 176.094 -0.060 0.000 1.322 341 V CA -0.152 62.097 62.300 -0.085 0.000 1.267 341 V CB -1.303 30.453 31.823 -0.112 0.000 1.344 341 V HN 0.892 nan 8.190 nan 0.000 0.573 342 K N -0.037 120.334 120.400 -0.048 0.000 4.493 342 K HA 0.404 4.726 4.320 0.005 0.000 0.206 342 K C 0.922 177.503 176.600 -0.031 0.000 1.105 342 K CA -0.089 56.176 56.287 -0.036 0.000 1.928 342 K CB -0.107 32.374 32.500 -0.031 0.000 2.779 342 K HN 0.162 nan 8.250 nan 0.000 0.614 343 N N 1.670 120.354 118.700 -0.026 0.000 2.006 343 N HA -0.061 4.682 4.740 0.005 0.000 0.196 343 N C -1.914 173.582 175.510 -0.024 0.000 1.057 343 N CA 0.904 53.941 53.050 -0.022 0.000 0.853 343 N CB -0.783 37.693 38.487 -0.018 0.000 1.051 343 N HN 0.310 nan 8.380 nan 0.000 0.423 344 P HA 0.185 nan 4.420 nan 0.000 0.297 344 P C -1.069 176.206 177.300 -0.042 0.000 1.319 344 P CA -0.035 63.047 63.100 -0.030 0.000 0.810 344 P CB 1.683 33.367 31.700 -0.026 0.000 0.947 345 V N 4.045 123.929 119.914 -0.050 0.000 2.356 345 V HA 0.132 4.255 4.120 0.005 0.000 0.258 345 V C 0.753 176.798 176.094 -0.080 0.000 1.065 345 V CA 0.072 62.331 62.300 -0.069 0.000 0.935 345 V CB 0.165 31.944 31.823 -0.074 0.000 1.061 345 V HN 0.562 nan 8.190 nan 0.000 0.484 349 A N 1.599 124.479 122.820 0.100 0.000 2.186 349 A HA -0.105 4.218 4.320 0.005 0.000 0.219 349 A C 1.692 179.411 177.584 0.225 0.000 1.159 349 A CA 2.081 54.216 52.037 0.164 0.000 0.680 349 A CB -0.643 18.483 19.000 0.209 0.000 0.787 349 A HN 0.853 nan 8.150 nan 0.000 0.467 350 S N -0.670 115.144 115.700 0.190 0.000 2.593 350 S HA 0.489 4.962 4.470 0.005 0.000 0.217 350 S C 0.915 175.633 174.600 0.198 0.000 0.966 350 S CA 0.263 58.586 58.200 0.205 0.000 0.914 350 S CB -0.585 62.708 63.200 0.154 0.000 0.776 350 S HN 0.931 nan 8.310 nan 0.000 0.523 351 A N 2.155 125.103 122.820 0.214 0.000 2.566 351 A HA 0.330 4.653 4.320 0.005 0.000 0.245 351 A C 0.641 178.443 177.584 0.364 0.000 1.056 351 A CA -0.034 52.175 52.037 0.286 0.000 0.757 351 A CB 0.007 19.196 19.000 0.315 0.000 0.979 351 A HN 0.607 nan 8.150 nan 0.000 0.508 352 R N 1.658 122.321 120.500 0.271 0.000 2.719 352 R HA 0.474 4.817 4.340 0.005 0.000 0.233 352 R C 1.834 178.185 176.300 0.085 0.000 1.257 352 R CA -0.120 56.049 56.100 0.116 0.000 1.109 352 R CB 0.567 30.902 30.300 0.058 0.000 1.447 352 R HN 0.763 nan 8.270 nan 0.000 0.537 353 G N 0.446 109.156 108.800 -0.150 0.000 2.529 353 G HA2 -0.356 3.607 3.960 0.005 0.000 0.219 353 G HA3 -0.356 3.607 3.960 0.005 0.000 0.219 353 G C 1.215 176.185 174.900 0.117 0.000 1.177 353 G CA 1.299 46.342 45.100 -0.096 0.000 0.773 353 G HN 0.637 nan 8.290 nan 0.000 0.573 354 E N 0.895 121.152 120.200 0.095 0.000 2.130 354 E HA -0.137 4.216 4.350 0.005 0.000 0.196 354 E C 2.047 178.754 176.600 0.178 0.000 0.998 354 E CA 1.616 58.107 56.400 0.151 0.000 0.806 354 E CB -0.273 29.473 29.700 0.076 0.000 0.738 354 E HN 0.450 nan 8.360 nan 0.000 0.459 355 D N -1.026 119.507 120.400 0.221 0.000 2.144 355 D HA -0.161 4.482 4.640 0.005 0.000 0.200 355 D C 1.612 178.086 176.300 0.290 0.000 0.978 355 D CA 0.961 55.142 54.000 0.303 0.000 0.833 355 D CB -0.207 40.803 40.800 0.350 0.000 0.961 355 D HN 0.324 nan 8.370 nan 0.000 0.470 356 Y N 0.039 120.443 120.300 0.173 0.000 2.263 356 Y HA -0.210 4.343 4.550 0.005 0.000 0.292 356 Y C 2.275 178.274 175.900 0.165 0.000 1.130 356 Y CA 0.711 58.915 58.100 0.173 0.000 1.179 356 Y CB -0.592 37.985 38.460 0.195 0.000 0.998 356 Y HN 0.035 nan 8.280 nan 0.000 0.532 357 Y N 0.985 121.396 120.300 0.184 0.000 2.114 357 Y HA -0.246 4.307 4.550 0.005 0.000 0.284 357 Y C 2.282 178.197 175.900 0.025 0.000 1.143 357 Y CA 1.656 59.805 58.100 0.081 0.000 1.135 357 Y CB -0.566 37.910 38.460 0.027 0.000 0.980 357 Y HN -0.072 nan 8.280 nan 0.000 0.499 358 R N -0.608 119.665 120.500 -0.379 0.000 2.062 358 R HA -0.115 4.228 4.340 0.005 0.000 0.231 358 R C 2.249 178.436 176.300 -0.189 0.000 1.136 358 R CA 2.012 57.790 56.100 -0.537 0.000 0.948 358 R CB -0.887 28.992 30.300 -0.701 0.000 0.845 358 R HN 0.300 nan 8.270 nan 0.000 0.430 359 T N 1.147 115.722 114.554 0.035 0.000 2.720 359 T HA -0.192 4.161 4.350 0.005 0.000 0.268 359 T C 1.950 176.651 174.700 0.001 0.000 1.037 359 T CA 1.574 63.725 62.100 0.086 0.000 1.144 359 T CB -0.289 68.613 68.868 0.056 0.000 0.864 359 T HN 0.412 nan 8.240 nan 0.000 0.444 360 A N 1.589 124.408 122.820 -0.002 0.000 1.877 360 A HA -0.120 4.203 4.320 0.005 0.000 0.216 360 A C 2.231 179.804 177.584 -0.018 0.000 1.186 360 A CA 1.985 54.034 52.037 0.020 0.000 0.620 360 A CB -0.591 18.464 19.000 0.091 0.000 0.822 360 A HN 0.487 nan 8.150 nan 0.000 0.443 361 K N -0.248 120.097 120.400 -0.092 0.000 2.009 361 K HA -0.138 4.185 4.320 0.005 0.000 0.210 361 K C 1.944 178.497 176.600 -0.079 0.000 1.049 361 K CA 1.725 57.940 56.287 -0.121 0.000 0.929 361 K CB -0.378 31.940 32.500 -0.303 0.000 0.714 361 K HN 0.472 nan 8.250 nan 0.000 0.440 362 L N 0.881 122.059 121.223 -0.076 0.000 2.083 362 L HA -0.191 4.152 4.340 0.005 0.000 0.209 362 L C 2.435 179.297 176.870 -0.012 0.000 1.083 362 L CA 1.005 55.828 54.840 -0.029 0.000 0.752 362 L CB -0.304 41.763 42.059 0.013 0.000 0.899 362 L HN 0.246 nan 8.230 nan 0.000 0.433 363 L N -0.872 120.345 121.223 -0.009 0.000 2.179 363 L HA -0.145 4.198 4.340 0.005 0.000 0.208 363 L C 2.357 179.226 176.870 -0.002 0.000 1.096 363 L CA 0.685 55.523 54.840 -0.005 0.000 0.779 363 L CB -0.227 41.829 42.059 -0.004 0.000 0.922 363 L HN 0.261 nan 8.230 nan 0.000 0.443 364 L N -0.728 120.494 121.223 -0.002 0.000 2.291 364 L HA -0.173 4.170 4.340 0.005 0.000 0.214 364 L C 2.302 179.172 176.870 0.000 0.000 1.120 364 L CA 1.009 55.851 54.840 0.004 0.000 0.799 364 L CB -0.174 41.891 42.059 0.010 0.000 0.925 364 L HN 0.375 nan 8.230 nan 0.000 0.446 365 Q N -1.197 118.599 119.800 -0.006 0.000 2.376 365 Q HA -0.034 4.309 4.340 0.005 0.000 0.206 365 Q C 0.512 176.510 176.000 -0.003 0.000 0.921 365 Q CA -0.066 55.733 55.803 -0.006 0.000 0.911 365 Q CB 0.394 29.125 28.738 -0.012 0.000 1.032 365 Q HN 0.266 nan 8.270 nan 0.000 0.510 366 D N 1.264 121.662 120.400 -0.004 0.000 2.412 366 D HA -0.031 4.612 4.640 0.005 0.000 0.257 366 D C -1.907 174.392 176.300 -0.001 0.000 1.217 366 D CA -1.279 52.720 54.000 -0.003 0.000 0.897 366 D CB 1.225 42.023 40.800 -0.003 0.000 1.132 366 D HN 0.004 nan 8.370 nan 0.000 0.493 367 P HA -0.067 nan 4.420 nan 0.000 0.223 367 P C 0.566 177.866 177.300 -0.000 0.000 1.144 367 P CA 0.663 63.763 63.100 -0.000 0.000 0.783 367 P CB 0.281 31.982 31.700 0.000 0.000 0.771 368 N N -1.244 117.455 118.700 -0.001 0.000 2.336 368 N HA 0.034 4.777 4.740 0.005 0.000 0.189 368 N C -0.070 175.439 175.510 -0.001 0.000 1.113 368 N CA 0.349 53.398 53.050 -0.001 0.000 0.858 368 N CB 0.510 38.995 38.487 -0.002 0.000 0.970 368 N HN 0.067 nan 8.380 nan 0.000 0.471 369 V N 2.030 121.944 119.914 -0.001 0.000 2.370 369 V HA 0.214 4.337 4.120 0.005 0.000 0.279 369 V C 0.046 176.141 176.094 0.001 0.000 1.029 369 V CA -0.667 61.633 62.300 -0.000 0.000 0.870 369 V CB 1.959 33.782 31.823 -0.000 0.000 0.984 369 V HN -0.009 nan 8.190 nan 0.000 0.451 373 I N 4.791 125.387 120.570 0.044 0.000 2.382 373 I HA 0.675 4.848 4.170 0.005 0.000 0.285 373 I C 0.205 176.375 176.117 0.089 0.000 1.007 373 I CA -0.609 60.731 61.300 0.067 0.000 1.142 373 I CB 1.918 39.945 38.000 0.044 0.000 1.289 373 I HN 0.843 nan 8.210 nan 0.000 0.453 374 A N 8.453 131.365 122.820 0.153 0.000 2.279 374 A HA 0.667 4.990 4.320 0.005 0.000 0.306 374 A C -0.315 177.438 177.584 0.281 0.000 1.300 374 A CA -0.278 51.890 52.037 0.217 0.000 0.925 374 A CB 0.001 19.200 19.000 0.333 0.000 1.152 374 A HN 0.685 nan 8.150 nan 0.000 0.544 375 I N 2.242 122.905 120.570 0.154 0.000 2.354 375 I HA 0.404 4.577 4.170 0.005 0.000 0.292 375 I C -0.268 175.842 176.117 -0.011 0.000 0.989 375 I CA -0.359 60.997 61.300 0.094 0.000 1.188 375 I CB 1.585 39.610 38.000 0.042 0.000 1.342 375 I HN 0.680 nan 8.210 nan 0.000 0.457 376 C N 7.173 126.319 119.300 -0.257 0.000 2.599 376 C HA 0.496 4.959 4.460 0.005 0.000 0.354 376 C C -0.477 174.224 174.990 -0.481 0.000 1.092 376 C CA -0.413 58.304 59.018 -0.501 0.000 1.280 376 C CB 0.575 27.549 27.740 -1.278 0.000 1.829 376 C HN 0.542 nan 8.230 nan 0.000 0.454 377 V N 7.024 126.771 119.914 -0.278 0.000 2.405 377 V HA 0.166 4.289 4.120 0.005 0.000 0.264 377 V C 0.595 176.494 176.094 -0.326 0.000 1.048 377 V CA -0.086 62.084 62.300 -0.217 0.000 0.966 377 V CB 1.020 32.785 31.823 -0.095 0.000 1.015 377 V HN 0.744 nan 8.190 nan 0.000 0.477 378 V N 9.566 129.296 119.914 -0.306 0.000 2.434 378 V HA 0.091 4.214 4.120 0.005 0.000 0.281 378 V C -1.498 174.424 176.094 -0.286 0.000 1.005 378 V CA -0.841 61.258 62.300 -0.335 0.000 1.089 378 V CB 0.285 32.029 31.823 -0.131 0.000 0.978 378 V HN 0.784 nan 8.190 nan 0.000 0.474 379 P HA 0.288 nan 4.420 nan 0.000 0.277 379 P C 0.117 177.111 177.300 -0.509 0.000 1.240 379 P CA -0.263 62.441 63.100 -0.661 0.000 0.798 379 P CB 0.859 31.918 31.700 -1.067 0.000 0.979 380 T N -1.093 113.162 114.554 -0.499 0.000 3.448 380 T HA 0.574 4.927 4.350 0.005 0.000 0.271 380 T C -0.307 174.389 174.700 -0.008 0.000 1.002 380 T CA -0.515 61.488 62.100 -0.162 0.000 0.995 380 T CB -1.270 67.600 68.868 0.004 0.000 1.153 380 T HN 0.348 nan 8.240 nan 0.000 0.510 381 F N -2.680 117.289 119.950 0.031 0.000 2.711 381 F HA 0.819 5.347 4.527 0.002 0.000 0.313 381 F C 0.525 176.346 175.800 0.034 0.000 1.141 381 F CA -1.266 56.750 58.000 0.027 0.000 0.941 381 F CB 1.020 40.032 39.000 0.020 0.000 1.349 381 F HN 0.230 nan 8.300 nan 0.000 0.464 382 A N 0.295 123.311 122.820 0.327 0.000 2.847 382 A HA 0.346 4.669 4.320 0.005 0.000 0.263 382 A C 1.462 179.107 177.584 0.101 0.000 1.391 382 A CA 1.403 53.569 52.037 0.215 0.000 0.866 382 A CB -2.377 16.804 19.000 0.302 0.000 1.057 382 A HN 3.332 nan 8.150 nan 0.000 0.673 386 L N 0.712 121.943 121.223 0.014 0.000 2.395 386 L HA 0.135 4.478 4.340 0.005 0.000 0.218 386 L C 2.433 179.360 176.870 0.095 0.000 1.130 386 L CA 1.464 56.334 54.840 0.050 0.000 0.826 386 L CB -0.540 41.538 42.059 0.033 0.000 0.941 386 L HN 1.010 nan 8.230 nan 0.000 0.451 387 T N -5.563 109.020 114.554 0.048 0.000 2.985 387 T HA 0.049 4.402 4.350 0.005 0.000 0.254 387 T C 1.409 176.106 174.700 -0.005 0.000 1.021 387 T CA -0.257 61.870 62.100 0.045 0.000 0.957 387 T CB 0.404 69.271 68.868 -0.001 0.000 1.047 387 T HN 0.144 nan 8.240 nan 0.000 0.511 388 E N 1.528 121.660 120.200 -0.114 0.000 2.086 388 E HA -0.313 4.040 4.350 0.005 0.000 0.205 388 E C 1.782 178.178 176.600 -0.341 0.000 1.027 388 E CA 2.108 58.335 56.400 -0.289 0.000 0.830 388 E CB -0.181 29.221 29.700 -0.496 0.000 0.751 388 E HN 0.780 nan 8.360 nan 0.000 0.456 389 H N -0.498 118.454 119.070 -0.197 0.000 2.357 389 H HA -0.005 4.554 4.556 0.004 0.000 0.301 389 H C 1.906 177.182 175.328 -0.087 0.000 1.082 389 H CA 1.270 57.040 56.048 -0.463 0.000 1.342 389 H CB -0.336 28.794 29.762 -1.053 0.000 1.389 389 H HN 0.268 nan 8.280 nan 0.000 0.511 390 A N 1.259 124.232 122.820 0.255 0.000 1.858 390 A HA -0.236 4.087 4.320 0.005 0.000 0.216 390 A C 2.140 179.770 177.584 0.076 0.000 1.190 390 A CA 1.868 54.006 52.037 0.169 0.000 0.617 390 A CB -0.531 18.459 19.000 -0.017 0.000 0.827 390 A HN 0.489 nan 8.150 nan 0.000 0.443 391 E N -0.750 119.464 120.200 0.024 0.000 2.097 391 E HA -0.167 4.186 4.350 0.005 0.000 0.196 391 E C 2.109 178.726 176.600 0.028 0.000 1.000 391 E CA 0.914 57.311 56.400 -0.005 0.000 0.804 391 E CB -0.411 29.262 29.700 -0.045 0.000 0.740 391 E HN 0.629 nan 8.360 nan 0.000 0.454 392 G N 1.208 110.048 108.800 0.066 0.000 2.459 392 G HA2 -0.271 3.692 3.960 0.005 0.000 0.217 392 G HA3 -0.271 3.692 3.960 0.005 0.000 0.217 392 G C 1.577 176.626 174.900 0.248 0.000 1.183 392 G CA 0.947 46.148 45.100 0.169 0.000 0.776 392 G HN 0.141 nan 8.290 nan 0.000 0.552 393 I N 0.594 121.321 120.570 0.261 0.000 2.127 393 I HA -0.184 3.989 4.170 0.005 0.000 0.241 393 I C 2.742 178.950 176.117 0.152 0.000 1.075 393 I CA 1.001 62.447 61.300 0.242 0.000 1.334 393 I CB -0.322 37.839 38.000 0.268 0.000 1.040 393 I HN 0.152 nan 8.210 nan 0.000 0.405 394 I N 0.342 120.969 120.570 0.094 0.000 2.118 394 I HA -0.357 3.816 4.170 0.005 0.000 0.241 394 I C 2.850 179.000 176.117 0.055 0.000 1.070 394 I CA 1.551 62.879 61.300 0.047 0.000 1.327 394 I CB -0.517 37.486 38.000 0.006 0.000 1.034 394 I HN 0.233 nan 8.210 nan 0.000 0.405 395 R N 1.179 121.707 120.500 0.047 0.000 2.091 395 R HA -0.223 4.120 4.340 0.005 0.000 0.238 395 R C 2.362 178.743 176.300 0.135 0.000 1.136 395 R CA 1.820 57.934 56.100 0.024 0.000 0.959 395 R CB -0.298 29.939 30.300 -0.104 0.000 0.856 395 R HN 0.393 nan 8.270 nan 0.000 0.437 396 A N 0.287 123.268 122.820 0.267 0.000 1.902 396 A HA -0.111 4.212 4.320 0.005 0.000 0.217 396 A C 2.288 179.960 177.584 0.148 0.000 1.181 396 A CA 1.645 53.862 52.037 0.300 0.000 0.623 396 A CB -0.597 18.555 19.000 0.254 0.000 0.818 396 A HN 0.243 nan 8.150 nan 0.000 0.443 397 V N 0.040 120.020 119.914 0.110 0.000 2.392 397 V HA -0.281 3.842 4.120 0.005 0.000 0.249 397 V C 2.527 178.654 176.094 0.056 0.000 1.059 397 V CA 2.469 64.810 62.300 0.069 0.000 1.051 397 V CB -0.635 31.220 31.823 0.054 0.000 0.658 397 V HN 0.675 nan 8.190 nan 0.000 0.455 398 K N -0.225 120.209 120.400 0.057 0.000 2.057 398 K HA -0.177 4.146 4.320 0.005 0.000 0.206 398 K C 2.176 178.803 176.600 0.047 0.000 1.050 398 K CA 1.566 57.877 56.287 0.039 0.000 0.935 398 K CB -0.055 32.461 32.500 0.026 0.000 0.715 398 K HN 0.535 nan 8.250 nan 0.000 0.439 399 E N -0.298 119.948 120.200 0.075 0.000 2.006 399 E HA -0.154 4.199 4.350 0.005 0.000 0.192 399 E C 1.920 178.555 176.600 0.057 0.000 0.993 399 E CA 1.384 57.831 56.400 0.079 0.000 0.808 399 E CB 0.070 29.857 29.700 0.146 0.000 0.764 399 E HN 0.046 nan 8.360 nan 0.000 0.449 400 V N 1.673 121.621 119.914 0.056 0.000 2.317 400 V HA -0.321 3.802 4.120 0.005 0.000 0.251 400 V C 1.155 177.265 176.094 0.027 0.000 1.065 400 V CA 1.579 63.898 62.300 0.033 0.000 1.049 400 V CB -0.780 31.059 31.823 0.026 0.000 0.651 400 V HN 0.552 nan 8.190 nan 0.000 0.450 401 N N 1.675 120.393 118.700 0.030 0.000 2.699 401 N HA -0.211 4.532 4.740 0.005 0.000 0.256 401 N C 0.144 175.664 175.510 0.017 0.000 0.993 401 N CA 0.590 53.654 53.050 0.023 0.000 0.759 401 N CB -0.406 38.093 38.487 0.021 0.000 0.906 401 N HN 0.888 nan 8.380 nan 0.000 0.541 402 N N -0.086 118.624 118.700 0.017 0.000 2.818 402 N HA 0.328 5.071 4.740 0.005 0.000 0.312 402 N C -0.306 175.212 175.510 0.012 0.000 1.368 402 N CA -0.070 52.987 53.050 0.013 0.000 0.817 402 N CB 0.222 38.715 38.487 0.011 0.000 1.116 402 N HN 0.109 nan 8.380 nan 0.000 0.519 403 E N -1.604 118.603 120.200 0.011 0.000 3.898 403 E HA 0.338 4.691 4.350 0.005 0.000 0.219 403 E C -1.481 175.124 176.600 0.009 0.000 1.207 403 E CA -0.293 56.113 56.400 0.010 0.000 1.240 403 E CB 0.138 29.843 29.700 0.010 0.000 1.239 403 E HN 0.348 nan 8.360 nan 0.000 0.422 404 K N 1.669 122.075 120.400 0.009 0.000 2.270 404 K HA 0.433 4.755 4.320 0.005 0.000 0.255 404 K C -2.503 174.101 176.600 0.006 0.000 0.936 404 K CA -2.264 54.027 56.287 0.007 0.000 0.809 404 K CB 1.894 34.399 32.500 0.009 0.000 1.131 404 K HN 0.101 nan 8.250 nan 0.000 0.427 405 P HA 0.041 nan 4.420 nan 0.000 0.271 405 P C -0.639 176.663 177.300 0.004 0.000 1.233 405 P CA -0.225 62.870 63.100 -0.008 0.000 0.764 405 P CB 0.710 32.392 31.700 -0.028 0.000 0.825 406 V N 5.662 125.584 119.914 0.012 0.000 2.409 406 V HA 0.368 4.491 4.120 0.005 0.000 0.291 406 V C 0.471 176.589 176.094 0.041 0.000 1.020 406 V CA -0.581 61.739 62.300 0.032 0.000 0.848 406 V CB 1.438 33.285 31.823 0.041 0.000 0.990 406 V HN 0.408 nan 8.190 nan 0.000 0.430 407 L N 4.116 125.378 121.223 0.064 0.000 2.346 407 L HA 0.943 5.286 4.340 0.005 0.000 0.274 407 L C 0.244 177.200 176.870 0.144 0.000 1.007 407 L CA -0.460 54.445 54.840 0.108 0.000 0.818 407 L CB 1.968 44.093 42.059 0.108 0.000 1.284 407 L HN 0.737 nan 8.230 nan 0.000 0.424 413 G N -0.597 108.151 108.800 -0.086 0.000 2.582 413 G HA2 -0.239 3.724 3.960 0.005 0.000 0.288 413 G HA3 -0.239 3.724 3.960 0.005 0.000 0.288 413 G C 0.574 175.367 174.900 -0.179 0.000 1.247 413 G CA 1.340 46.306 45.100 -0.223 0.000 0.972 413 G HN 1.719 nan 8.290 nan 0.000 0.557 414 Y N 0.098 120.404 120.300 0.010 0.000 2.373 414 Y HA 0.090 4.642 4.550 0.003 0.000 0.293 414 Y C 3.102 179.008 175.900 0.009 0.000 1.129 414 Y CA 1.164 59.268 58.100 0.006 0.000 1.226 414 Y CB -0.809 37.654 38.460 0.004 0.000 1.000 414 Y HN 0.267 nan 8.280 nan 0.000 0.549 415 V N -0.295 119.709 119.914 0.149 0.000 2.407 415 V HA -0.265 3.858 4.120 0.005 0.000 0.248 415 V C 2.188 178.329 176.094 0.077 0.000 1.055 415 V CA 2.205 64.560 62.300 0.092 0.000 1.049 415 V CB -0.875 30.981 31.823 0.055 0.000 0.662 415 V HN 0.575 nan 8.190 nan 0.000 0.455 416 S N -1.710 114.036 115.700 0.077 0.000 2.535 416 S HA 0.053 4.526 4.470 0.005 0.000 0.214 416 S C 1.581 176.228 174.600 0.078 0.000 0.980 416 S CA 0.307 58.574 58.200 0.111 0.000 0.907 416 S CB -0.006 63.280 63.200 0.143 0.000 0.790 416 S HN 0.609 nan 8.310 nan 0.000 0.510 417 E N 1.898 122.135 120.200 0.061 0.000 2.070 417 E HA -0.216 4.137 4.350 0.005 0.000 0.197 417 E C 1.967 178.573 176.600 0.010 0.000 1.004 417 E CA 1.305 57.726 56.400 0.035 0.000 0.805 417 E CB -0.146 29.600 29.700 0.076 0.000 0.744 417 E HN 0.576 nan 8.360 nan 0.000 0.451 418 K N 0.150 120.565 120.400 0.025 0.000 2.097 418 K HA -0.157 4.166 4.320 0.005 0.000 0.206 418 K C 2.029 178.618 176.600 -0.019 0.000 1.049 418 K CA 1.049 57.338 56.287 0.003 0.000 0.933 418 K CB -0.056 32.451 32.500 0.013 0.000 0.717 418 K HN 0.080 nan 8.250 nan 0.000 0.442 419 A N 1.633 124.455 122.820 0.003 0.000 1.873 419 A HA -0.195 4.128 4.320 0.005 0.000 0.215 419 A C 2.046 179.502 177.584 -0.212 0.000 1.186 419 A CA 1.735 53.744 52.037 -0.047 0.000 0.616 419 A CB -0.473 18.615 19.000 0.147 0.000 0.823 419 A HN 0.351 nan 8.150 nan 0.000 0.442 420 K N -0.163 120.128 120.400 -0.182 0.000 2.009 420 K HA -0.215 4.108 4.320 0.005 0.000 0.210 420 K C 1.932 178.427 176.600 -0.174 0.000 1.049 420 K CA 1.830 57.984 56.287 -0.222 0.000 0.929 420 K CB -0.248 32.166 32.500 -0.144 0.000 0.714 420 K HN 0.584 nan 8.250 nan 0.000 0.440 421 E N 0.379 120.512 120.200 -0.112 0.000 2.118 421 E HA -0.225 4.128 4.350 0.005 0.000 0.195 421 E C 1.987 178.529 176.600 -0.095 0.000 0.992 421 E CA 1.293 57.639 56.400 -0.090 0.000 0.804 421 E CB -0.089 29.578 29.700 -0.056 0.000 0.741 421 E HN 0.225 nan 8.360 nan 0.000 0.458 422 L N 0.581 121.743 121.223 -0.100 0.000 2.056 422 L HA -0.125 4.218 4.340 0.005 0.000 0.207 422 L C 1.948 178.748 176.870 -0.116 0.000 1.078 422 L CA 1.412 56.196 54.840 -0.092 0.000 0.749 422 L CB -0.205 41.806 42.059 -0.080 0.000 0.901 422 L HN 0.103 nan 8.230 nan 0.000 0.433 423 L N -0.736 120.381 121.223 -0.176 0.000 1.994 423 L HA -0.169 4.174 4.340 0.005 0.000 0.208 423 L C 2.667 179.447 176.870 -0.149 0.000 1.071 423 L CA 1.207 55.931 54.840 -0.192 0.000 0.745 423 L CB -0.800 41.066 42.059 -0.321 0.000 0.892 423 L HN 0.236 nan 8.230 nan 0.000 0.431 424 E N 0.473 120.576 120.200 -0.161 0.000 2.097 424 E HA -0.264 4.089 4.350 0.005 0.000 0.196 424 E C 2.168 178.711 176.600 -0.095 0.000 1.000 424 E CA 1.351 57.669 56.400 -0.137 0.000 0.804 424 E CB -0.184 29.430 29.700 -0.143 0.000 0.740 424 E HN 0.415 nan 8.360 nan 0.000 0.454 425 K N 0.380 120.730 120.400 -0.084 0.000 2.209 425 K HA -0.028 4.295 4.320 0.005 0.000 0.204 425 K C 1.165 177.735 176.600 -0.050 0.000 1.048 425 K CA 0.582 56.834 56.287 -0.059 0.000 0.940 425 K CB 0.065 32.533 32.500 -0.054 0.000 0.729 425 K HN 0.037 nan 8.250 nan 0.000 0.451 426 N N 0.036 118.702 118.700 -0.057 0.000 2.376 426 N HA 0.035 4.778 4.740 0.005 0.000 0.249 426 N C 0.163 175.649 175.510 -0.040 0.000 1.140 426 N CA 0.495 53.519 53.050 -0.043 0.000 0.870 426 N CB 1.257 39.719 38.487 -0.041 0.000 1.124 426 N HN 0.297 nan 8.380 nan 0.000 0.505 427 G N 1.187 109.960 108.800 -0.045 0.000 2.175 427 G HA2 -0.290 3.673 3.960 0.005 0.000 0.265 427 G HA3 -0.290 3.673 3.960 0.005 0.000 0.265 427 G C 0.156 175.028 174.900 -0.047 0.000 0.979 427 G CA 0.071 45.147 45.100 -0.039 0.000 0.663 427 G HN 0.413 nan 8.290 nan 0.000 0.533 428 I N 2.660 123.189 120.570 -0.068 0.000 2.297 428 I HA 0.265 4.438 4.170 0.005 0.000 0.291 428 I C -1.868 174.177 176.117 -0.120 0.000 1.033 428 I CA -2.421 58.836 61.300 -0.071 0.000 1.253 428 I CB 1.566 39.526 38.000 -0.066 0.000 1.396 428 I HN -0.125 nan 8.210 nan 0.000 0.476 429 P HA 0.073 nan 4.420 nan 0.000 0.270 429 P C -0.612 176.510 177.300 -0.296 0.000 1.242 429 P CA 0.024 62.991 63.100 -0.223 0.000 0.768 429 P CB 0.464 32.113 31.700 -0.084 0.000 0.820 430 T N 4.441 118.723 114.554 -0.453 0.000 2.807 430 T HA 0.487 4.840 4.350 0.005 0.000 0.279 430 T C -0.370 174.027 174.700 -0.505 0.000 0.993 430 T CA -0.034 61.863 62.100 -0.338 0.000 0.970 430 T CB 0.470 69.155 68.868 -0.305 0.000 0.950 430 T HN 0.160 nan 8.240 nan 0.000 0.441 431 Y N 0.610 120.907 120.300 -0.005 0.000 2.631 431 Y HA 0.501 5.054 4.550 0.005 0.000 0.328 431 Y C 1.420 177.339 175.900 0.033 0.000 1.118 431 Y CA -1.241 56.861 58.100 0.003 0.000 1.206 431 Y CB 1.221 39.682 38.460 0.003 0.000 1.337 431 Y HN 0.680 nan 8.280 nan 0.000 0.515 432 E N -0.067 120.242 120.200 0.182 0.000 2.562 432 E HA 0.274 4.627 4.350 0.005 0.000 0.214 432 E C -0.581 176.074 176.600 0.091 0.000 0.979 432 E CA 0.068 56.533 56.400 0.109 0.000 1.002 432 E CB 0.556 30.287 29.700 0.052 0.000 1.048 432 E HN 0.517 nan 8.360 nan 0.000 0.488 433 R N 0.175 120.740 120.500 0.108 0.000 2.621 433 R HA 0.285 4.628 4.340 0.005 0.000 0.292 433 R C -2.326 173.994 176.300 0.032 0.000 0.969 433 R CA -2.039 54.094 56.100 0.056 0.000 0.887 433 R CB 1.507 31.831 30.300 0.040 0.000 1.180 433 R HN -0.117 nan 8.270 nan 0.000 0.450 434 P HA -0.276 nan 4.420 nan 0.000 0.214 434 P C 1.082 178.359 177.300 -0.038 0.000 1.163 434 P CA 1.376 64.472 63.100 -0.006 0.000 0.889 434 P CB 0.222 31.918 31.700 -0.006 0.000 0.790 435 E N -0.293 119.886 120.200 -0.036 0.000 2.219 435 E HA -0.236 4.117 4.350 0.005 0.000 0.198 435 E C 1.071 177.617 176.600 -0.090 0.000 0.998 435 E CA 1.561 57.929 56.400 -0.054 0.000 0.818 435 E CB -1.128 28.551 29.700 -0.036 0.000 0.741 435 E HN 0.272 nan 8.360 nan 0.000 0.477 436 D N 1.188 121.527 120.400 -0.103 0.000 2.120 436 D HA -0.087 4.556 4.640 0.005 0.000 0.202 436 D C 2.102 178.073 176.300 -0.548 0.000 0.972 436 D CA 1.189 55.062 54.000 -0.212 0.000 0.837 436 D CB -0.453 40.313 40.800 -0.057 0.000 0.989 436 D HN 0.126 nan 8.370 nan 0.000 0.469 437 V N 0.878 120.490 119.914 -0.503 0.000 2.490 437 V HA -0.206 3.917 4.120 0.005 0.000 0.250 437 V C 2.101 178.001 176.094 -0.323 0.000 1.061 437 V CA 2.139 64.096 62.300 -0.572 0.000 1.064 437 V CB -0.492 31.245 31.823 -0.143 0.000 0.670 437 V HN 0.177 nan 8.190 nan 0.000 0.461 438 A N -0.700 122.006 122.820 -0.191 0.000 1.877 438 A HA -0.186 4.137 4.320 0.005 0.000 0.216 438 A C 2.457 179.995 177.584 -0.077 0.000 1.186 438 A CA 2.342 54.317 52.037 -0.103 0.000 0.620 438 A CB -0.951 18.004 19.000 -0.075 0.000 0.822 438 A HN 0.584 nan 8.150 nan 0.000 0.443 439 S N -0.050 115.585 115.700 -0.108 0.000 2.359 439 S HA -0.106 4.367 4.470 0.005 0.000 0.224 439 S C 2.320 176.907 174.600 -0.020 0.000 1.035 439 S CA 1.341 59.534 58.200 -0.012 0.000 1.018 439 S CB -0.550 62.626 63.200 -0.041 0.000 0.876 439 S HN 0.817 nan 8.310 nan 0.000 0.448 440 A N 1.768 124.463 122.820 -0.208 0.000 1.883 440 A HA 0.043 4.365 4.320 0.005 0.000 0.217 440 A C 2.403 179.885 177.584 -0.171 0.000 1.186 440 A CA 1.886 53.792 52.037 -0.217 0.000 0.624 440 A CB -1.311 17.491 19.000 -0.331 0.000 0.822 440 A HN 0.528 nan 8.150 nan 0.000 0.444 441 A N -1.086 121.658 122.820 -0.125 0.000 1.873 441 A HA -0.201 4.122 4.320 0.005 0.000 0.218 441 A C 2.174 179.743 177.584 -0.025 0.000 1.193 441 A CA 2.017 54.012 52.037 -0.070 0.000 0.629 441 A CB -1.082 17.896 19.000 -0.036 0.000 0.826 441 A HN 0.897 nan 8.150 nan 0.000 0.447 442 Y N 0.781 121.029 120.300 -0.087 0.000 2.081 442 Y HA -0.178 4.375 4.550 0.005 0.000 0.280 442 Y C 2.624 178.505 175.900 -0.030 0.000 1.163 442 Y CA 1.559 59.629 58.100 -0.049 0.000 1.135 442 Y CB -0.888 37.547 38.460 -0.042 0.000 0.970 442 Y HN 0.300 nan 8.280 nan 0.000 0.498 443 A N 0.349 123.002 122.820 -0.278 0.000 1.978 443 A HA -0.148 4.174 4.320 0.005 0.000 0.220 443 A C 2.365 179.827 177.584 -0.203 0.000 1.170 443 A CA 1.841 53.705 52.037 -0.287 0.000 0.636 443 A CB -1.120 17.840 19.000 -0.066 0.000 0.810 443 A HN 0.598 nan 8.150 nan 0.000 0.448 444 L N -0.961 120.098 121.223 -0.273 0.000 2.072 444 L HA -0.118 4.225 4.340 0.005 0.000 0.205 444 L C 2.508 179.321 176.870 -0.096 0.000 1.079 444 L CA 0.913 55.609 54.840 -0.239 0.000 0.752 444 L CB -0.476 41.435 42.059 -0.246 0.000 0.906 444 L HN 0.236 nan 8.230 nan 0.000 0.436 445 V N -0.606 119.247 119.914 -0.102 0.000 2.358 445 V HA -0.210 3.913 4.120 0.005 0.000 0.246 445 V C 2.545 178.597 176.094 -0.069 0.000 1.047 445 V CA 1.462 63.727 62.300 -0.058 0.000 1.035 445 V CB -0.408 31.399 31.823 -0.026 0.000 0.658 445 V HN 0.391 nan 8.190 nan 0.000 0.452 446 E N -0.055 120.048 120.200 -0.162 0.000 2.038 446 E HA -0.274 4.079 4.350 0.005 0.000 0.195 446 E C 2.244 178.809 176.600 -0.060 0.000 1.000 446 E CA 1.737 58.040 56.400 -0.162 0.000 0.803 446 E CB -0.259 29.213 29.700 -0.380 0.000 0.750 446 E HN 0.588 nan 8.360 nan 0.000 0.448 447 Q N 0.826 120.627 119.800 0.001 0.000 2.030 447 Q HA -0.119 4.224 4.340 0.005 0.000 0.204 447 Q C 2.002 178.029 176.000 0.046 0.000 0.986 447 Q CA 2.246 58.092 55.803 0.071 0.000 0.843 447 Q CB -0.685 28.230 28.738 0.295 0.000 0.904 447 Q HN 0.220 nan 8.270 nan 0.000 0.420 448 A N 1.213 124.061 122.820 0.048 0.000 1.915 448 A HA -0.310 4.013 4.320 0.005 0.000 0.220 448 A C 1.909 179.501 177.584 0.012 0.000 1.198 448 A CA 2.637 54.691 52.037 0.028 0.000 0.647 448 A CB -0.889 18.120 19.000 0.014 0.000 0.825 448 A HN 0.617 nan 8.150 nan 0.000 0.456 449 K N -1.477 118.925 120.400 0.003 0.000 2.444 449 K HA 0.112 4.435 4.320 0.005 0.000 0.193 449 K C 0.736 177.336 176.600 -0.000 0.000 1.024 449 K CA 0.794 57.082 56.287 0.002 0.000 1.077 449 K CB -0.071 32.431 32.500 0.002 0.000 0.833 449 K HN 0.237 nan 8.250 nan 0.000 0.517 450 N N 0.513 119.212 118.700 -0.003 0.000 2.463 450 N HA -0.003 4.740 4.740 0.005 0.000 0.181 450 N C 0.994 176.498 175.510 -0.010 0.000 1.078 450 N CA 0.457 53.502 53.050 -0.008 0.000 0.902 450 N CB 0.596 39.073 38.487 -0.017 0.000 0.970 450 N HN 0.071 nan 8.380 nan 0.000 0.451 451 V N -1.851 118.061 119.914 -0.005 0.000 3.523 451 V HA 0.416 4.539 4.120 0.005 0.000 0.255 451 V C 1.546 177.638 176.094 -0.003 0.000 1.226 451 V CA 1.011 63.307 62.300 -0.006 0.000 1.092 451 V CB 0.750 32.572 31.823 -0.001 0.000 0.817 451 V HN 0.374 nan 8.190 nan 0.000 0.458 452 G N -0.036 108.764 108.800 0.000 0.000 4.025 452 G HA2 -0.082 3.881 3.960 0.005 0.000 0.195 452 G HA3 -0.082 3.881 3.960 0.005 0.000 0.195 452 G C 0.110 175.011 174.900 0.003 0.000 1.546 452 G CA -0.128 44.972 45.100 0.001 0.000 1.007 452 G HN 0.115 nan 8.290 nan 0.000 0.388 453 I N 0.000 120.573 120.570 0.004 0.000 2.984 453 I HA 0.000 4.173 4.170 0.005 0.000 0.288 453 I CA 0.000 61.303 61.300 0.005 0.000 1.566 453 I CB 0.000 38.004 38.000 0.006 0.000 1.214 453 I HN 0.000 nan 8.210 nan 0.000 0.494