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 3mvk_1_A DATA FIRST_RESID 5 DATA SEQUENCE IPKIIPPELL KVLCEXGHGD QLVIADGNFP AESIGKNAIV VRXDGHGGGE DATA SEQUENCE ILKAILTVFP LDTYVDKPAT LXEKVPGDTV ATPIWDVYAG LIKEHDERGA DATA SEQUENCE DAIGSLERFA FYEQAKNAYC VIASGESAQY ANLILQKGVV 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.119 176.117 0.003 0.000 1.063 5 I CA 0.000 61.305 61.300 0.009 0.000 1.566 5 I CB 0.000 38.005 38.000 0.008 0.000 1.214 6 P HA 0.134 nan 4.420 nan 0.000 0.262 6 P C 0.891 178.179 177.300 -0.021 0.000 1.182 6 P CA 0.161 63.254 63.100 -0.013 0.000 0.761 6 P CB 0.748 32.432 31.700 -0.027 0.000 0.795 7 K N 3.303 123.693 120.400 -0.017 0.000 2.152 7 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 7 K C 1.583 178.167 176.600 -0.028 0.000 1.048 7 K CA 2.047 58.326 56.287 -0.012 0.000 0.933 7 K CB -1.345 31.154 32.500 -0.001 0.000 0.721 7 K HN 0.798 nan 8.250 nan 0.000 0.447 8 I N -2.619 117.908 120.570 -0.071 0.000 3.111 8 I HA 0.228 4.398 4.170 -0.000 0.000 0.272 8 I C 0.665 176.717 176.117 -0.108 0.000 1.268 8 I CA -0.092 61.127 61.300 -0.136 0.000 1.467 8 I CB -0.057 37.726 38.000 -0.362 0.000 1.087 8 I HN 0.101 nan 8.210 nan 0.000 0.467 9 I N 4.879 125.408 120.570 -0.070 0.000 2.379 9 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 9 I C -1.837 174.270 176.117 -0.017 0.000 1.063 9 I CA -1.736 59.537 61.300 -0.046 0.000 1.351 9 I CB 0.299 38.278 38.000 -0.035 0.000 1.410 9 I HN 0.060 nan 8.210 nan 0.000 0.505 10 P HA 0.265 nan 4.420 nan 0.000 0.276 10 P C -2.333 174.973 177.300 0.010 0.000 1.252 10 P CA -1.666 61.440 63.100 0.009 0.000 0.802 10 P CB 0.262 31.972 31.700 0.017 0.000 1.035 11 P HA -0.179 nan 4.420 nan 0.000 0.216 11 P C 1.541 178.853 177.300 0.019 0.000 1.153 11 P CA 1.493 64.602 63.100 0.015 0.000 0.858 11 P CB 0.005 31.714 31.700 0.014 0.000 0.789 12 E N -0.655 119.556 120.200 0.019 0.000 2.110 12 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 12 E C 1.814 178.432 176.600 0.030 0.000 0.988 12 E CA 0.826 57.240 56.400 0.022 0.000 0.804 12 E CB -0.517 29.192 29.700 0.016 0.000 0.745 12 E HN 0.029 nan 8.360 nan 0.000 0.458 13 L N 0.640 121.876 121.223 0.022 0.000 2.156 13 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 13 L C 2.159 179.049 176.870 0.034 0.000 1.095 13 L CA 1.044 55.898 54.840 0.024 0.000 0.770 13 L CB -0.458 41.602 42.059 0.002 0.000 0.914 13 L HN 0.265 nan 8.230 nan 0.000 0.439 14 L N -0.023 121.216 121.223 0.026 0.000 2.046 14 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 14 L C 2.576 179.472 176.870 0.043 0.000 1.077 14 L CA 2.107 56.965 54.840 0.030 0.000 0.747 14 L CB -0.802 41.269 42.059 0.020 0.000 0.896 14 L HN 0.383 nan 8.230 nan 0.000 0.432 15 K N -1.101 119.326 120.400 0.045 0.000 2.032 15 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 15 K C 1.930 178.582 176.600 0.087 0.000 1.048 15 K CA 2.021 58.341 56.287 0.056 0.000 0.927 15 K CB -0.236 32.295 32.500 0.052 0.000 0.712 15 K HN 0.261 nan 8.250 nan 0.000 0.441 16 V N 1.743 121.726 119.914 0.115 0.000 2.287 16 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 16 V C 2.328 178.518 176.094 0.160 0.000 1.053 16 V CA 1.843 64.264 62.300 0.202 0.000 1.027 16 V CB -0.367 31.569 31.823 0.189 0.000 0.646 16 V HN 0.346 nan 8.190 nan 0.000 0.447 17 L N -0.989 120.307 121.223 0.121 0.000 2.141 17 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 17 L C 2.604 179.530 176.870 0.093 0.000 1.094 17 L CA 1.528 56.456 54.840 0.148 0.000 0.763 17 L CB -0.640 41.501 42.059 0.136 0.000 0.908 17 L HN 0.476 nan 8.230 nan 0.000 0.437 18 C N 0.273 119.604 119.300 0.053 0.000 2.457 18 C HA -0.057 4.403 4.460 -0.000 0.000 0.278 18 C C 1.844 176.824 174.990 -0.016 0.000 1.309 18 C CA 0.064 59.091 59.018 0.014 0.000 1.735 18 C CB -0.770 26.980 27.740 0.016 0.000 1.992 18 C HN 0.519 nan 8.230 nan 0.000 0.493 22 H N 0.170 119.119 119.070 -0.202 0.000 3.145 22 H HA 0.407 4.963 4.556 -0.000 0.000 0.288 22 H C 1.500 176.717 175.328 -0.185 0.000 0.969 22 H CA 1.615 57.528 56.048 -0.225 0.000 1.444 22 H CB 0.240 29.841 29.762 -0.268 0.000 1.500 22 H HN 1.964 nan 8.280 nan 0.000 0.552 23 G N 4.339 113.080 108.800 -0.098 0.000 2.234 23 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 23 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 23 G C 0.141 174.998 174.900 -0.072 0.000 0.997 23 G CA 0.091 45.091 45.100 -0.167 0.000 0.623 23 G HN 0.673 nan 8.290 nan 0.000 0.514 24 D N 1.466 121.832 120.400 -0.056 0.000 2.423 24 D HA 0.419 5.059 4.640 -0.000 0.000 0.238 24 D C 0.758 177.110 176.300 0.086 0.000 1.142 24 D CA 0.648 54.642 54.000 -0.010 0.000 0.884 24 D CB 0.611 41.359 40.800 -0.087 0.000 1.199 24 D HN 0.525 nan 8.370 nan 0.000 0.438 25 Q N 0.570 120.433 119.800 0.105 0.000 2.345 25 Q HA 0.569 4.909 4.340 -0.000 0.000 0.268 25 Q C -0.673 175.394 176.000 0.112 0.000 1.054 25 Q CA -1.047 54.823 55.803 0.111 0.000 0.835 25 Q CB 2.133 30.892 28.738 0.035 0.000 1.339 25 Q HN 0.314 nan 8.270 nan 0.000 0.447 26 L N -1.546 119.702 121.223 0.042 0.000 2.323 26 L HA 0.831 5.171 4.340 -0.000 0.000 0.265 26 L C -0.963 175.843 176.870 -0.106 0.000 1.012 26 L CA -0.988 53.830 54.840 -0.038 0.000 0.820 26 L CB 1.334 43.326 42.059 -0.112 0.000 1.334 26 L HN 0.277 nan 8.230 nan 0.000 0.427 27 V N 2.736 122.589 119.914 -0.102 0.000 2.384 27 V HA 0.461 4.581 4.120 -0.000 0.000 0.287 27 V C 0.074 176.075 176.094 -0.156 0.000 1.020 27 V CA -0.318 61.901 62.300 -0.134 0.000 0.850 27 V CB 1.449 33.195 31.823 -0.128 0.000 0.987 27 V HN 0.664 nan 8.190 nan 0.000 0.436 28 I N 4.727 125.194 120.570 -0.172 0.000 2.291 28 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 28 I C 0.718 176.727 176.117 -0.180 0.000 1.064 28 I CA 0.027 61.231 61.300 -0.160 0.000 1.269 28 I CB 1.079 38.968 38.000 -0.185 0.000 1.418 28 I HN 0.688 nan 8.210 nan 0.000 0.485 29 A N 5.605 128.310 122.820 -0.191 0.000 2.301 29 A HA 0.434 4.754 4.320 -0.000 0.000 0.298 29 A C -0.176 177.374 177.584 -0.058 0.000 1.185 29 A CA -0.783 51.081 52.037 -0.289 0.000 0.830 29 A CB 0.377 19.271 19.000 -0.176 0.000 1.112 29 A HN 0.765 nan 8.150 nan 0.000 0.508 30 D N 1.764 122.157 120.400 -0.012 0.000 2.384 30 D HA 0.299 4.939 4.640 -0.000 0.000 0.244 30 D C 1.300 177.664 176.300 0.107 0.000 1.251 30 D CA 0.218 54.259 54.000 0.068 0.000 0.961 30 D CB 0.225 41.064 40.800 0.066 0.000 1.116 30 D HN 0.334 nan 8.370 nan 0.000 0.484 31 G N -0.721 108.123 108.800 0.074 0.000 2.443 31 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 31 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 31 G C 1.183 176.123 174.900 0.066 0.000 1.131 31 G CA 0.124 45.262 45.100 0.062 0.000 0.775 31 G HN 0.533 nan 8.290 nan 0.000 0.547 32 N N -0.415 118.325 118.700 0.066 0.000 2.412 32 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 32 N C -0.126 175.440 175.510 0.093 0.000 1.101 32 N CA -0.267 52.809 53.050 0.044 0.000 0.881 32 N CB 0.173 38.652 38.487 -0.013 0.000 0.969 32 N HN 0.285 nan 8.380 nan 0.000 0.459 33 F N 3.617 123.568 119.950 0.002 0.000 2.471 33 F HA 0.169 4.696 4.527 -0.000 0.000 0.353 33 F C -1.556 174.252 175.800 0.013 0.000 1.113 33 F CA -1.983 56.042 58.000 0.042 0.000 1.262 33 F CB 0.797 39.845 39.000 0.079 0.000 1.146 33 F HN -0.052 nan 8.300 nan 0.000 0.578 34 P HA 0.133 nan 4.420 nan 0.000 0.230 34 P C -0.072 177.116 177.300 -0.186 0.000 1.791 34 P CA 0.229 63.114 63.100 -0.358 0.000 1.020 34 P CB 0.194 31.572 31.700 -0.536 0.000 1.977 35 A N 2.555 125.465 122.820 0.150 0.000 1.902 35 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 35 A C 2.120 179.776 177.584 0.119 0.000 1.181 35 A CA 1.283 53.496 52.037 0.295 0.000 0.623 35 A CB -0.501 18.653 19.000 0.257 0.000 0.818 35 A HN 0.240 nan 8.150 nan 0.000 0.443 36 E N 0.402 120.627 120.200 0.043 0.000 2.072 36 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 36 E C 2.525 179.118 176.600 -0.011 0.000 0.982 36 E CA 1.534 57.942 56.400 0.013 0.000 0.803 36 E CB -0.536 29.164 29.700 -0.000 0.000 0.755 36 E HN 0.772 nan 8.360 nan 0.000 0.453 37 S N 1.110 116.781 115.700 -0.049 0.000 2.357 37 S HA -0.067 4.403 4.470 -0.000 0.000 0.221 37 S C 2.107 176.671 174.600 -0.061 0.000 1.031 37 S CA 0.530 58.688 58.200 -0.070 0.000 0.982 37 S CB -0.300 62.831 63.200 -0.115 0.000 0.853 37 S HN 0.054 nan 8.310 nan 0.000 0.458 38 I N 2.664 123.190 120.570 -0.074 0.000 2.286 38 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 38 I C 2.420 178.572 176.117 0.059 0.000 1.115 38 I CA 1.543 62.840 61.300 -0.005 0.000 1.392 38 I CB -1.833 36.202 38.000 0.059 0.000 1.065 38 I HN 0.539 nan 8.210 nan 0.000 0.418 39 G N 0.255 109.095 108.800 0.066 0.000 3.262 39 G HA2 0.046 4.006 3.960 -0.000 0.000 0.228 39 G HA3 0.046 4.006 3.960 -0.000 0.000 0.228 39 G C 1.650 176.554 174.900 0.007 0.000 1.197 39 G CA 0.625 45.753 45.100 0.046 0.000 0.819 39 G HN 0.445 nan 8.290 nan 0.000 0.531 40 K N 0.745 121.145 120.400 -0.000 0.000 2.147 40 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 40 K C 1.647 178.236 176.600 -0.018 0.000 1.049 40 K CA 1.515 57.794 56.287 -0.012 0.000 0.936 40 K CB -0.680 31.812 32.500 -0.014 0.000 0.722 40 K HN 0.545 nan 8.250 nan 0.000 0.446 41 N N -0.632 118.059 118.700 -0.016 0.000 2.251 41 N HA 0.390 5.130 4.740 -0.000 0.000 0.217 41 N C 0.025 175.505 175.510 -0.051 0.000 1.124 41 N CA 0.157 53.192 53.050 -0.025 0.000 0.843 41 N CB 1.012 39.493 38.487 -0.010 0.000 1.024 41 N HN 0.570 nan 8.380 nan 0.000 0.501 42 A N 0.183 122.965 122.820 -0.064 0.000 2.414 42 A HA 0.665 4.985 4.320 -0.000 0.000 0.278 42 A C -0.794 176.703 177.584 -0.145 0.000 1.228 42 A CA -0.644 51.318 52.037 -0.124 0.000 0.857 42 A CB 0.881 19.833 19.000 -0.079 0.000 1.389 42 A HN 0.088 nan 8.150 nan 0.000 0.452 43 I N 1.068 121.508 120.570 -0.218 0.000 2.312 43 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 43 I C -0.813 175.253 176.117 -0.085 0.000 1.031 43 I CA -0.348 60.855 61.300 -0.162 0.000 1.293 43 I CB 1.282 39.147 38.000 -0.226 0.000 1.403 43 I HN 0.193 nan 8.210 nan 0.000 0.484 44 V N 7.803 127.690 119.914 -0.045 0.000 2.350 44 V HA 0.288 4.408 4.120 -0.000 0.000 0.276 44 V C 0.104 176.194 176.094 -0.007 0.000 1.028 44 V CA -0.611 61.681 62.300 -0.012 0.000 0.860 44 V CB 1.579 33.405 31.823 0.006 0.000 0.990 44 V HN 0.379 nan 8.190 nan 0.000 0.453 45 V N 6.434 126.348 119.914 -0.001 0.000 2.370 45 V HA 0.528 4.648 4.120 -0.000 0.000 0.283 45 V C 0.422 176.527 176.094 0.019 0.000 1.023 45 V CA -0.891 61.412 62.300 0.006 0.000 0.857 45 V CB 1.541 33.365 31.823 0.002 0.000 0.985 45 V HN 0.775 nan 8.190 nan 0.000 0.443 49 G N -0.402 108.287 108.800 -0.186 0.000 3.088 49 G HA2 0.049 4.009 3.960 -0.000 0.000 0.212 49 G HA3 0.049 4.009 3.960 -0.000 0.000 0.212 49 G C 0.183 174.814 174.900 -0.449 0.000 1.173 49 G CA 0.312 45.216 45.100 -0.327 0.000 0.779 49 G HN 0.192 nan 8.290 nan 0.000 0.540 50 H N -0.535 118.544 119.070 0.015 0.000 2.622 50 H HA 0.512 5.068 4.556 -0.000 0.000 0.363 50 H C 0.378 175.722 175.328 0.027 0.000 1.151 50 H CA -0.507 55.552 56.048 0.019 0.000 1.184 50 H CB 1.708 31.479 29.762 0.014 0.000 1.643 50 H HN 0.104 nan 8.280 nan 0.000 0.531 51 G N -0.243 108.660 108.800 0.172 0.000 2.562 51 G HA2 0.296 4.256 3.960 -0.000 0.000 0.275 51 G HA3 0.296 4.256 3.960 -0.000 0.000 0.275 51 G C 1.036 176.019 174.900 0.140 0.000 1.196 51 G CA -0.052 45.122 45.100 0.125 0.000 0.908 51 G HN 0.639 nan 8.290 nan 0.000 0.524 52 G N -0.023 108.878 108.800 0.169 0.000 2.418 52 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 52 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 52 G C 1.740 176.806 174.900 0.278 0.000 1.158 52 G CA 1.485 46.732 45.100 0.245 0.000 0.771 52 G HN 0.921 nan 8.290 nan 0.000 0.545 53 G N 0.703 109.685 108.800 0.303 0.000 2.421 53 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 53 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 53 G C 1.607 176.584 174.900 0.129 0.000 1.171 53 G CA 1.139 46.391 45.100 0.252 0.000 0.775 53 G HN 0.526 nan 8.290 nan 0.000 0.543 54 E N 0.093 120.351 120.200 0.097 0.000 2.058 54 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 54 E C 2.501 179.097 176.600 -0.007 0.000 0.997 54 E CA 0.911 57.339 56.400 0.047 0.000 0.801 54 E CB -0.189 29.546 29.700 0.059 0.000 0.746 54 E HN 0.500 nan 8.360 nan 0.000 0.450 55 I N 0.559 121.124 120.570 -0.008 0.000 2.202 55 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 55 I C 2.452 178.515 176.117 -0.090 0.000 1.091 55 I CA 0.487 61.748 61.300 -0.066 0.000 1.368 55 I CB -0.134 37.837 38.000 -0.049 0.000 1.058 55 I HN 0.123 nan 8.210 nan 0.000 0.410 56 L N 1.272 122.445 121.223 -0.082 0.000 2.046 56 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 56 L C 2.453 179.278 176.870 -0.075 0.000 1.077 56 L CA 1.928 56.688 54.840 -0.132 0.000 0.747 56 L CB -0.708 41.247 42.059 -0.174 0.000 0.896 56 L HN 0.100 nan 8.230 nan 0.000 0.432 57 K N -0.751 119.644 120.400 -0.008 0.000 2.032 57 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 57 K C 1.987 178.584 176.600 -0.006 0.000 1.048 57 K CA 1.597 57.902 56.287 0.031 0.000 0.927 57 K CB -0.297 32.237 32.500 0.057 0.000 0.712 57 K HN 0.461 nan 8.250 nan 0.000 0.441 58 A N 1.173 123.970 122.820 -0.039 0.000 1.873 58 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 58 A C 2.032 179.571 177.584 -0.075 0.000 1.186 58 A CA 1.338 53.343 52.037 -0.053 0.000 0.616 58 A CB -0.488 18.464 19.000 -0.079 0.000 0.823 58 A HN 0.291 nan 8.150 nan 0.000 0.442 59 I N 0.105 120.605 120.570 -0.116 0.000 2.179 59 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 59 I C 2.389 178.436 176.117 -0.116 0.000 1.088 59 I CA 1.237 62.449 61.300 -0.147 0.000 1.357 59 I CB -1.404 36.431 38.000 -0.274 0.000 1.051 59 I HN 0.281 nan 8.210 nan 0.000 0.409 60 L N 0.615 121.723 121.223 -0.192 0.000 2.275 60 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 60 L C 2.587 179.128 176.870 -0.549 0.000 1.119 60 L CA 1.521 56.138 54.840 -0.372 0.000 0.790 60 L CB -0.816 40.931 42.059 -0.520 0.000 0.919 60 L HN 0.411 nan 8.230 nan 0.000 0.443 61 T N -2.776 111.625 114.554 -0.255 0.000 2.962 61 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 61 T C 1.353 176.045 174.700 -0.013 0.000 1.088 61 T CA 1.336 63.406 62.100 -0.051 0.000 1.127 61 T CB -0.192 68.703 68.868 0.045 0.000 0.883 61 T HN 0.304 nan 8.240 nan 0.000 0.493 62 V N -3.672 116.238 119.914 -0.006 0.000 3.432 62 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 62 V C -0.001 176.150 176.094 0.094 0.000 1.464 62 V CA -0.948 61.376 62.300 0.040 0.000 1.046 62 V CB -0.558 31.291 31.823 0.044 0.000 0.887 62 V HN 0.345 nan 8.190 nan 0.000 0.441 63 F N 4.338 124.225 119.950 -0.105 0.000 2.500 63 F HA 0.827 5.354 4.527 -0.000 0.000 0.349 63 F C -2.778 172.968 175.800 -0.091 0.000 1.127 63 F CA -2.469 55.477 58.000 -0.089 0.000 0.998 63 F CB 2.253 41.197 39.000 -0.092 0.000 1.237 63 F HN -0.037 nan 8.300 nan 0.000 0.439 64 P HA 0.232 nan 4.420 nan 0.000 0.280 64 P C -0.825 176.337 177.300 -0.230 0.000 1.244 64 P CA -0.168 62.824 63.100 -0.180 0.000 0.784 64 P CB 1.618 33.210 31.700 -0.180 0.000 0.913 65 L N 2.351 123.556 121.223 -0.031 0.000 2.371 65 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 65 L C 1.066 177.940 176.870 0.006 0.000 1.124 65 L CA -0.473 54.384 54.840 0.028 0.000 0.816 65 L CB 0.038 42.152 42.059 0.090 0.000 1.129 65 L HN 0.337 nan 8.230 nan 0.000 0.448 66 D N 1.217 121.639 120.400 0.036 0.000 2.450 66 D HA -0.028 4.612 4.640 -0.000 0.000 0.247 66 D C 1.069 177.450 176.300 0.135 0.000 1.162 66 D CA 0.116 54.179 54.000 0.105 0.000 0.879 66 D CB 1.233 42.123 40.800 0.151 0.000 1.163 66 D HN 0.659 nan 8.370 nan 0.000 0.472 67 T N 0.746 115.408 114.554 0.180 0.000 3.107 67 T HA 0.003 4.353 4.350 -0.000 0.000 0.249 67 T C 1.515 176.269 174.700 0.090 0.000 1.096 67 T CA 0.265 62.427 62.100 0.102 0.000 1.012 67 T CB -0.375 68.508 68.868 0.024 0.000 0.977 67 T HN 0.429 nan 8.240 nan 0.000 0.527 68 Y N 1.989 122.332 120.300 0.072 0.000 2.490 68 Y HA 0.366 4.916 4.550 -0.000 0.000 0.281 68 Y C 1.054 176.977 175.900 0.038 0.000 1.174 68 Y CA -0.673 57.474 58.100 0.078 0.000 1.295 68 Y CB 0.394 38.952 38.460 0.164 0.000 1.062 68 Y HN 0.268 nan 8.280 nan 0.000 0.522 69 V N -4.318 115.690 119.914 0.157 0.000 3.040 69 V HA 0.386 4.505 4.120 -0.000 0.000 0.312 69 V C 0.243 176.367 176.094 0.049 0.000 1.115 69 V CA -0.982 61.367 62.300 0.081 0.000 0.998 69 V CB 1.944 33.806 31.823 0.065 0.000 1.042 69 V HN -0.148 nan 8.190 nan 0.000 0.433 70 D N 1.301 121.719 120.400 0.028 0.000 2.097 70 D HA -0.054 4.586 4.640 -0.000 0.000 0.195 70 D C 0.716 177.028 176.300 0.019 0.000 0.989 70 D CA 1.602 55.612 54.000 0.017 0.000 0.827 70 D CB 0.264 41.071 40.800 0.010 0.000 0.966 70 D HN 0.602 nan 8.370 nan 0.000 0.456 71 K N 0.331 120.742 120.400 0.020 0.000 2.679 71 K HA 0.213 4.533 4.320 -0.000 0.000 0.188 71 K C -2.137 174.475 176.600 0.019 0.000 1.055 71 K CA -1.360 54.936 56.287 0.014 0.000 1.006 71 K CB 1.793 34.294 32.500 0.002 0.000 1.317 71 K HN 0.185 nan 8.250 nan 0.000 0.584 72 P HA -0.050 nan 4.420 nan 0.000 0.237 72 P C 0.013 177.336 177.300 0.038 0.000 1.178 72 P CA 0.390 63.519 63.100 0.047 0.000 0.766 72 P CB 0.445 32.187 31.700 0.070 0.000 0.876 73 A N -0.347 122.484 122.820 0.018 0.000 2.337 73 A HA 0.654 4.974 4.320 -0.000 0.000 0.329 73 A C -0.375 177.200 177.584 -0.016 0.000 1.146 73 A CA -0.248 51.787 52.037 -0.005 0.000 0.800 73 A CB 1.000 19.993 19.000 -0.011 0.000 1.220 73 A HN -0.048 nan 8.150 nan 0.000 0.472 74 T N 2.692 117.238 114.554 -0.013 0.000 2.879 74 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 74 T C -0.233 174.540 174.700 0.121 0.000 0.993 74 T CA -0.206 61.905 62.100 0.018 0.000 0.975 74 T CB 0.792 69.650 68.868 -0.017 0.000 0.981 74 T HN 0.498 nan 8.240 nan 0.000 0.439 78 K N 1.135 121.311 120.400 -0.373 0.000 2.448 78 K HA 0.148 4.468 4.320 -0.000 0.000 0.278 78 K C -0.035 176.429 176.600 -0.227 0.000 1.009 78 K CA -0.217 55.597 56.287 -0.790 0.000 0.995 78 K CB 0.580 32.731 32.500 -0.581 0.000 0.917 78 K HN 0.173 nan 8.250 nan 0.000 0.481 79 V N 5.670 125.565 119.914 -0.031 0.000 2.617 79 V HA -0.032 4.088 4.120 -0.000 0.000 0.304 79 V C -1.926 174.195 176.094 0.045 0.000 1.040 79 V CA -1.059 61.296 62.300 0.092 0.000 1.149 79 V CB 0.101 32.037 31.823 0.189 0.000 0.914 79 V HN 0.658 nan 8.190 nan 0.000 0.487 80 P HA 0.154 nan 4.420 nan 0.000 0.261 80 P C 0.930 178.251 177.300 0.036 0.000 1.183 80 P CA 1.602 64.721 63.100 0.032 0.000 0.761 80 P CB 0.356 32.079 31.700 0.039 0.000 0.785 81 G N 2.324 111.137 108.800 0.021 0.000 2.217 81 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 81 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 81 G C 0.108 175.024 174.900 0.025 0.000 0.990 81 G CA -0.068 45.045 45.100 0.022 0.000 0.627 81 G HN 0.618 nan 8.290 nan 0.000 0.522 82 D N 1.540 121.959 120.400 0.033 0.000 2.365 82 D HA 0.507 5.147 4.640 -0.000 0.000 0.237 82 D C 1.683 177.987 176.300 0.006 0.000 1.190 82 D CA 0.550 54.581 54.000 0.052 0.000 0.867 82 D CB 0.763 41.643 40.800 0.133 0.000 1.050 82 D HN 0.285 nan 8.370 nan 0.000 0.491 83 T N 0.353 114.907 114.554 -0.001 0.000 3.163 83 T HA 0.095 4.445 4.350 -0.000 0.000 0.252 83 T C 1.023 175.694 174.700 -0.048 0.000 1.056 83 T CA -0.483 61.598 62.100 -0.033 0.000 0.947 83 T CB -0.098 68.755 68.868 -0.025 0.000 1.016 83 T HN 0.166 nan 8.240 nan 0.000 0.554 84 V N 2.731 122.633 119.914 -0.020 0.000 2.644 84 V HA 0.425 4.545 4.120 -0.000 0.000 0.305 84 V C 0.862 176.891 176.094 -0.108 0.000 1.053 84 V CA -0.419 61.864 62.300 -0.028 0.000 1.186 84 V CB -0.527 31.322 31.823 0.043 0.000 0.895 84 V HN 0.757 nan 8.190 nan 0.000 0.490 85 A N 4.976 127.723 122.820 -0.122 0.000 2.498 85 A HA 0.498 4.818 4.320 -0.000 0.000 0.239 85 A C 0.771 178.188 177.584 -0.278 0.000 1.068 85 A CA 0.423 52.347 52.037 -0.188 0.000 0.766 85 A CB 0.133 19.051 19.000 -0.137 0.000 1.003 85 A HN 1.465 nan 8.150 nan 0.000 0.497 86 T N 0.206 114.486 114.554 -0.456 0.000 3.532 86 T HA 0.435 4.785 4.350 -0.000 0.000 0.241 86 T C -1.813 172.574 174.700 -0.522 0.000 1.238 86 T CA -0.970 60.718 62.100 -0.688 0.000 1.405 86 T CB 0.595 68.496 68.868 -1.612 0.000 0.971 86 T HN 0.482 nan 8.240 nan 0.000 0.640 87 P HA -0.063 nan 4.420 nan 0.000 0.218 87 P C 1.497 178.705 177.300 -0.153 0.000 1.146 87 P CA 0.465 63.461 63.100 -0.173 0.000 0.813 87 P CB 0.257 31.883 31.700 -0.123 0.000 0.778 88 I N -1.766 118.678 120.570 -0.210 0.000 2.567 88 I HA -0.187 3.983 4.170 -0.000 0.000 0.257 88 I C 1.832 177.798 176.117 -0.251 0.000 1.184 88 I CA 0.970 62.099 61.300 -0.286 0.000 1.451 88 I CB -0.267 37.508 38.000 -0.376 0.000 1.089 88 I HN -0.109 nan 8.210 nan 0.000 0.441 89 W N 1.133 122.279 121.300 -0.256 0.000 2.363 89 W HA -0.191 4.469 4.660 0.000 0.000 0.296 89 W C 2.276 178.771 176.519 -0.041 0.000 1.212 89 W CA 0.623 57.901 57.345 -0.113 0.000 1.260 89 W CB -1.265 28.175 29.460 -0.032 0.000 1.131 89 W HN 0.233 nan 8.180 nan 0.000 0.530 90 D N -0.409 120.091 120.400 0.166 0.000 2.183 90 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 90 D C 2.330 178.681 176.300 0.085 0.000 0.969 90 D CA 1.127 55.193 54.000 0.109 0.000 0.842 90 D CB -0.492 40.343 40.800 0.059 0.000 0.957 90 D HN 0.003 nan 8.370 nan 0.000 0.484 91 V N 1.118 121.051 119.914 0.032 0.000 2.307 91 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 91 V C 2.232 178.436 176.094 0.183 0.000 1.045 91 V CA 1.303 63.633 62.300 0.050 0.000 1.024 91 V CB -0.659 31.145 31.823 -0.030 0.000 0.651 91 V HN 0.113 nan 8.190 nan 0.000 0.449 92 Y N 0.805 121.166 120.300 0.102 0.000 2.165 92 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 92 Y C 2.585 178.526 175.900 0.069 0.000 1.155 92 Y CA 0.848 58.996 58.100 0.080 0.000 1.164 92 Y CB -1.489 37.018 38.460 0.078 0.000 0.978 92 Y HN 0.225 nan 8.280 nan 0.000 0.513 93 A N 0.064 123.027 122.820 0.238 0.000 1.902 93 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 93 A C 2.697 180.354 177.584 0.122 0.000 1.181 93 A CA 1.726 53.853 52.037 0.150 0.000 0.623 93 A CB -1.396 17.678 19.000 0.124 0.000 0.818 93 A HN 0.445 nan 8.150 nan 0.000 0.443 94 G N -0.098 108.773 108.800 0.119 0.000 2.421 94 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 94 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 94 G C 1.557 176.518 174.900 0.102 0.000 1.171 94 G CA 1.069 46.225 45.100 0.093 0.000 0.775 94 G HN 0.432 nan 8.290 nan 0.000 0.543 95 L N 0.001 121.306 121.223 0.137 0.000 2.083 95 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 95 L C 2.851 179.823 176.870 0.171 0.000 1.083 95 L CA 0.652 55.583 54.840 0.152 0.000 0.752 95 L CB -0.303 41.856 42.059 0.166 0.000 0.899 95 L HN 0.209 nan 8.230 nan 0.000 0.433 96 I N -0.246 120.408 120.570 0.139 0.000 2.252 96 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 96 I C 2.600 178.790 176.117 0.122 0.000 1.102 96 I CA 0.923 62.299 61.300 0.127 0.000 1.385 96 I CB -0.179 37.874 38.000 0.088 0.000 1.064 96 I HN 0.155 nan 8.210 nan 0.000 0.414 97 K N 1.554 122.009 120.400 0.091 0.000 2.152 97 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 97 K C 1.785 178.408 176.600 0.038 0.000 1.048 97 K CA 1.572 57.895 56.287 0.061 0.000 0.933 97 K CB -0.174 32.356 32.500 0.049 0.000 0.721 97 K HN 0.345 nan 8.250 nan 0.000 0.447 98 E N -1.132 119.087 120.200 0.031 0.000 2.204 98 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 98 E C 1.383 177.856 176.600 -0.212 0.000 0.989 98 E CA 0.907 57.258 56.400 -0.083 0.000 0.824 98 E CB -0.025 29.613 29.700 -0.103 0.000 0.756 98 E HN 0.501 nan 8.360 nan 0.000 0.477 99 H N -1.394 117.694 119.070 0.029 0.000 2.885 99 H HA 0.174 4.730 4.556 -0.000 0.000 0.260 99 H C -0.002 175.341 175.328 0.024 0.000 0.985 99 H CA 0.283 56.348 56.048 0.027 0.000 1.210 99 H CB 1.210 30.994 29.762 0.036 0.000 1.466 99 H HN -0.006 nan 8.280 nan 0.000 0.493 100 D N 0.056 120.534 120.400 0.130 0.000 2.855 100 D HA 0.138 4.777 4.640 -0.000 0.000 0.241 100 D C 0.798 177.130 176.300 0.053 0.000 1.277 100 D CA 0.177 54.228 54.000 0.085 0.000 0.918 100 D CB 1.636 42.489 40.800 0.088 0.000 1.462 100 D HN 0.342 nan 8.370 nan 0.000 0.559 101 E N 3.011 123.231 120.200 0.034 0.000 2.265 101 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 101 E C 1.727 178.341 176.600 0.023 0.000 0.996 101 E CA 1.152 57.566 56.400 0.022 0.000 0.832 101 E CB -0.420 29.288 29.700 0.012 0.000 0.756 101 E HN 0.523 nan 8.360 nan 0.000 0.491 102 R N -0.976 119.541 120.500 0.027 0.000 2.152 102 R HA 0.114 4.454 4.340 -0.000 0.000 0.232 102 R C 2.110 178.429 176.300 0.032 0.000 1.117 102 R CA 0.577 56.693 56.100 0.026 0.000 0.981 102 R CB -0.567 29.748 30.300 0.026 0.000 0.870 102 R HN 0.566 nan 8.270 nan 0.000 0.451 103 G N 0.270 109.095 108.800 0.041 0.000 2.651 103 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.315 103 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.315 103 G C 0.923 175.852 174.900 0.048 0.000 1.258 103 G CA 0.712 45.841 45.100 0.049 0.000 1.002 103 G HN 0.440 nan 8.290 nan 0.000 0.551 104 A N -0.859 121.989 122.820 0.048 0.000 2.070 104 A HA 0.086 4.406 4.320 -0.000 0.000 0.220 104 A C 1.892 179.494 177.584 0.030 0.000 1.159 104 A CA 2.358 54.422 52.037 0.046 0.000 0.656 104 A CB -0.388 18.643 19.000 0.052 0.000 0.800 104 A HN 0.590 nan 8.150 nan 0.000 0.453 105 D N -0.128 120.288 120.400 0.026 0.000 2.348 105 D HA 0.101 4.741 4.640 -0.000 0.000 0.216 105 D C 1.690 178.000 176.300 0.016 0.000 0.970 105 D CA 1.023 55.034 54.000 0.018 0.000 0.889 105 D CB -0.063 40.746 40.800 0.016 0.000 0.912 105 D HN 0.469 nan 8.370 nan 0.000 0.524 106 A N 0.116 122.949 122.820 0.022 0.000 2.251 106 A HA 0.158 4.478 4.320 -0.000 0.000 0.209 106 A C 0.932 178.524 177.584 0.014 0.000 1.187 106 A CA -0.062 51.989 52.037 0.023 0.000 0.823 106 A CB -0.035 18.986 19.000 0.035 0.000 0.846 106 A HN 0.109 nan 8.150 nan 0.000 0.486 107 I N 0.418 120.991 120.570 0.005 0.000 2.330 107 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 107 I C 0.825 176.920 176.117 -0.037 0.000 1.001 107 I CA -0.548 60.741 61.300 -0.018 0.000 1.193 107 I CB 1.544 39.529 38.000 -0.024 0.000 1.345 107 I HN 0.169 nan 8.210 nan 0.000 0.461 108 G N 3.874 112.651 108.800 -0.038 0.000 2.642 108 G HA2 0.766 4.725 3.960 -0.000 0.000 0.291 108 G HA3 0.766 4.725 3.960 -0.000 0.000 0.291 108 G C -0.728 174.129 174.900 -0.072 0.000 1.345 108 G CA -0.400 44.673 45.100 -0.045 0.000 1.043 108 G HN 0.620 nan 8.290 nan 0.000 0.528 109 S N -1.764 113.903 115.700 -0.053 0.000 2.579 109 S HA 0.754 5.224 4.470 -0.000 0.000 0.272 109 S C -1.300 173.312 174.600 0.020 0.000 1.141 109 S CA -0.801 57.369 58.200 -0.050 0.000 0.843 109 S CB 1.727 64.840 63.200 -0.145 0.000 1.122 109 S HN 0.566 nan 8.310 nan 0.000 0.468 110 L N 1.398 122.676 121.223 0.092 0.000 2.422 110 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 110 L C -0.005 176.934 176.870 0.116 0.000 0.984 110 L CA -0.750 54.161 54.840 0.119 0.000 0.819 110 L CB 1.967 44.125 42.059 0.165 0.000 1.330 110 L HN 0.840 nan 8.230 nan 0.000 0.410 111 E N 3.113 123.366 120.200 0.089 0.000 2.467 111 E HA -0.087 4.263 4.350 -0.000 0.000 0.264 111 E C 0.927 177.573 176.600 0.078 0.000 1.020 111 E CA 0.253 56.703 56.400 0.084 0.000 0.945 111 E CB 0.918 30.680 29.700 0.105 0.000 0.942 111 E HN 0.608 nan 8.360 nan 0.000 0.449 112 R N 2.927 123.431 120.500 0.006 0.000 2.136 112 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 112 R C 2.067 178.096 176.300 -0.452 0.000 1.131 112 R CA 2.476 58.421 56.100 -0.259 0.000 0.937 112 R CB -0.400 29.716 30.300 -0.307 0.000 0.863 112 R HN 0.592 nan 8.270 nan 0.000 0.435 113 F N 0.104 120.020 119.950 -0.056 0.000 2.259 113 F HA 0.050 4.576 4.527 -0.000 0.000 0.298 113 F C 2.505 178.377 175.800 0.120 0.000 1.088 113 F CA 0.921 58.966 58.000 0.075 0.000 1.358 113 F CB -0.325 38.760 39.000 0.141 0.000 1.040 113 F HN 0.222 nan 8.300 nan 0.000 0.505 114 A N -0.353 122.610 122.820 0.238 0.000 1.930 114 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 114 A C 2.069 179.746 177.584 0.155 0.000 1.175 114 A CA 1.056 53.198 52.037 0.174 0.000 0.627 114 A CB -1.298 17.779 19.000 0.129 0.000 0.815 114 A HN 0.408 nan 8.150 nan 0.000 0.443 115 F N -0.520 119.423 119.950 -0.012 0.000 2.095 115 F HA -0.241 4.286 4.527 0.000 0.000 0.298 115 F C 2.155 178.023 175.800 0.113 0.000 1.104 115 F CA 1.913 59.908 58.000 -0.008 0.000 1.232 115 F CB -0.251 38.694 39.000 -0.092 0.000 0.987 115 F HN 0.319 nan 8.300 nan 0.000 0.475 116 Y N 0.931 121.458 120.300 0.377 0.000 2.165 116 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 116 Y C 2.506 178.490 175.900 0.140 0.000 1.155 116 Y CA 1.325 59.574 58.100 0.249 0.000 1.164 116 Y CB -1.208 37.315 38.460 0.105 0.000 0.978 116 Y HN 0.111 nan 8.280 nan 0.000 0.513 117 E N -0.208 120.160 120.200 0.279 0.000 2.077 117 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 117 E C 2.185 178.834 176.600 0.082 0.000 0.989 117 E CA 1.321 57.818 56.400 0.162 0.000 0.800 117 E CB -0.337 29.446 29.700 0.139 0.000 0.746 117 E HN 0.439 nan 8.360 nan 0.000 0.452 118 Q N 0.663 120.474 119.800 0.019 0.000 2.119 118 Q HA 0.003 4.343 4.340 -0.000 0.000 0.201 118 Q C 1.929 177.884 176.000 -0.075 0.000 0.972 118 Q CA 1.754 57.519 55.803 -0.064 0.000 0.847 118 Q CB -0.415 28.229 28.738 -0.158 0.000 0.903 118 Q HN 0.210 nan 8.270 nan 0.000 0.433 119 A N 0.376 123.153 122.820 -0.072 0.000 2.019 119 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 119 A C 1.865 179.501 177.584 0.087 0.000 1.164 119 A CA 1.523 53.564 52.037 0.007 0.000 0.644 119 A CB -0.417 18.726 19.000 0.238 0.000 0.805 119 A HN 0.387 nan 8.150 nan 0.000 0.449 120 K N -0.015 120.445 120.400 0.100 0.000 2.360 120 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 120 K C 0.655 177.283 176.600 0.046 0.000 1.046 120 K CA 0.984 57.317 56.287 0.076 0.000 0.945 120 K CB -0.068 32.474 32.500 0.071 0.000 0.750 120 K HN 0.378 nan 8.250 nan 0.000 0.464 121 N N 0.412 119.132 118.700 0.034 0.000 2.336 121 N HA 0.051 4.791 4.740 -0.000 0.000 0.189 121 N C -0.142 175.392 175.510 0.040 0.000 1.113 121 N CA 0.091 53.158 53.050 0.029 0.000 0.858 121 N CB 0.417 38.913 38.487 0.015 0.000 0.970 121 N HN 0.089 nan 8.380 nan 0.000 0.471 122 A N 0.080 122.923 122.820 0.038 0.000 2.445 122 A HA 0.040 4.360 4.320 -0.000 0.000 0.242 122 A C 0.960 178.602 177.584 0.096 0.000 1.075 122 A CA -0.278 51.794 52.037 0.058 0.000 0.777 122 A CB 0.260 19.279 19.000 0.031 0.000 1.013 122 A HN 0.322 nan 8.150 nan 0.000 0.493 123 Y N 1.004 121.310 120.300 0.009 0.000 2.263 123 Y HA 0.074 4.624 4.550 -0.000 0.000 0.292 123 Y C 0.931 176.838 175.900 0.012 0.000 1.130 123 Y CA 1.359 59.468 58.100 0.015 0.000 1.179 123 Y CB 0.101 38.577 38.460 0.026 0.000 0.998 123 Y HN 0.751 nan 8.280 nan 0.000 0.532 124 C N 0.661 120.000 119.300 0.064 0.000 2.686 124 C HA 0.692 5.152 4.460 -0.000 0.000 0.318 124 C C -1.335 173.652 174.990 -0.005 0.000 1.160 124 C CA -0.926 58.085 59.018 -0.012 0.000 1.396 124 C CB 0.582 28.363 27.740 0.068 0.000 1.924 124 C HN -0.075 nan 8.230 nan 0.000 0.471 125 V N 6.958 126.865 119.914 -0.012 0.000 2.409 125 V HA 0.464 4.583 4.120 -0.000 0.000 0.291 125 V C -0.065 176.024 176.094 -0.008 0.000 1.020 125 V CA -0.257 62.043 62.300 -0.000 0.000 0.848 125 V CB 1.498 33.358 31.823 0.062 0.000 0.990 125 V HN 0.748 nan 8.190 nan 0.000 0.430 126 I N 4.236 124.786 120.570 -0.034 0.000 2.304 126 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 126 I C 0.710 176.825 176.117 -0.004 0.000 1.018 126 I CA -0.311 60.974 61.300 -0.025 0.000 1.260 126 I CB 1.480 39.447 38.000 -0.056 0.000 1.390 126 I HN 0.676 nan 8.210 nan 0.000 0.475 127 A N 5.882 128.719 122.820 0.029 0.000 2.506 127 A HA 0.447 4.767 4.320 -0.000 0.000 0.320 127 A C 0.561 178.176 177.584 0.052 0.000 1.424 127 A CA -0.400 51.669 52.037 0.054 0.000 1.044 127 A CB -0.104 18.935 19.000 0.066 0.000 1.140 127 A HN 0.779 nan 8.150 nan 0.000 0.538 128 S N 1.784 117.514 115.700 0.050 0.000 2.655 128 S HA 0.530 5.000 4.470 -0.000 0.000 0.265 128 S C 0.921 175.556 174.600 0.058 0.000 1.240 128 S CA 0.089 58.327 58.200 0.065 0.000 0.986 128 S CB 1.247 64.487 63.200 0.067 0.000 0.985 128 S HN 1.054 nan 8.310 nan 0.000 0.562 129 G N -0.521 108.310 108.800 0.052 0.000 3.523 129 G HA2 0.221 4.181 3.960 -0.000 0.000 0.270 129 G HA3 0.221 4.181 3.960 -0.000 0.000 0.270 129 G C 0.038 174.959 174.900 0.036 0.000 1.134 129 G CA -0.363 44.756 45.100 0.031 0.000 0.825 129 G HN 0.763 nan 8.290 nan 0.000 0.534 130 E N 1.276 121.509 120.200 0.055 0.000 2.493 130 E HA 0.098 4.448 4.350 -0.000 0.000 0.255 130 E C 1.652 178.271 176.600 0.033 0.000 0.999 130 E CA 0.422 56.855 56.400 0.056 0.000 0.934 130 E CB 0.732 30.485 29.700 0.088 0.000 0.940 130 E HN 0.190 nan 8.360 nan 0.000 0.473 131 S N 3.438 119.148 115.700 0.017 0.000 2.470 131 S HA 0.149 4.619 4.470 -0.000 0.000 0.225 131 S C 0.987 175.579 174.600 -0.013 0.000 1.006 131 S CA 0.038 58.238 58.200 -0.000 0.000 0.934 131 S CB 0.032 63.228 63.200 -0.006 0.000 0.778 131 S HN 0.600 nan 8.310 nan 0.000 0.517 132 A N 1.849 124.662 122.820 -0.012 0.000 2.511 132 A HA 0.294 4.614 4.320 -0.000 0.000 0.242 132 A C 0.360 177.926 177.584 -0.030 0.000 1.069 132 A CA -0.210 51.810 52.037 -0.028 0.000 0.763 132 A CB 0.004 18.980 19.000 -0.040 0.000 1.001 132 A HN 0.584 nan 8.150 nan 0.000 0.498 133 Q N 0.026 119.789 119.800 -0.060 0.000 2.312 133 Q HA 0.335 4.675 4.340 -0.000 0.000 0.236 133 Q C -0.864 175.119 176.000 -0.029 0.000 0.965 133 Q CA -0.212 55.496 55.803 -0.158 0.000 0.894 133 Q CB 0.403 28.977 28.738 -0.275 0.000 1.225 133 Q HN 0.679 nan 8.270 nan 0.000 0.478 134 Y N -1.312 119.022 120.300 0.057 0.000 3.589 134 Y HA -0.292 4.258 4.550 -0.000 0.000 0.218 134 Y C 0.446 176.506 175.900 0.267 0.000 1.234 134 Y CA 0.577 58.765 58.100 0.147 0.000 1.576 134 Y CB -2.091 36.530 38.460 0.269 0.000 1.487 134 Y HN 0.655 nan 8.280 nan 0.000 0.616 135 A N -0.806 122.149 122.820 0.226 0.000 2.460 135 A HA 0.303 4.623 4.320 -0.000 0.000 0.258 135 A C 0.641 178.394 177.584 0.282 0.000 1.300 135 A CA -0.333 51.877 52.037 0.288 0.000 0.913 135 A CB -0.251 18.854 19.000 0.174 0.000 1.031 135 A HN 0.546 nan 8.150 nan 0.000 0.512 136 N N -0.362 118.387 118.700 0.081 0.000 2.525 136 N HA 0.488 5.228 4.740 -0.000 0.000 0.271 136 N C -0.947 174.595 175.510 0.053 0.000 1.194 136 N CA -0.022 52.986 53.050 -0.071 0.000 0.964 136 N CB 1.132 39.370 38.487 -0.415 0.000 1.126 136 N HN 0.227 nan 8.380 nan 0.000 0.452 137 L N 2.023 123.278 121.223 0.054 0.000 2.493 137 L HA 0.513 4.853 4.340 -0.000 0.000 0.265 137 L C -1.530 175.344 176.870 0.008 0.000 0.954 137 L CA -0.382 54.476 54.840 0.031 0.000 0.844 137 L CB 1.580 43.490 42.059 -0.250 0.000 1.302 137 L HN 0.527 nan 8.230 nan 0.000 0.405 138 I N 5.402 125.976 120.570 0.007 0.000 2.353 138 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 138 I C -0.739 175.330 176.117 -0.081 0.000 0.992 138 I CA -0.566 60.667 61.300 -0.111 0.000 1.268 138 I CB 1.229 39.087 38.000 -0.237 0.000 1.387 138 I HN 0.390 nan 8.210 nan 0.000 0.478 139 L N 6.190 127.365 121.223 -0.079 0.000 2.362 139 L HA 0.491 4.830 4.340 -0.000 0.000 0.275 139 L C -0.447 176.520 176.870 0.163 0.000 0.998 139 L CA -0.564 54.280 54.840 0.007 0.000 0.820 139 L CB 1.909 43.892 42.059 -0.127 0.000 1.270 139 L HN 0.589 nan 8.230 nan 0.000 0.415 140 Q N 3.324 123.249 119.800 0.208 0.000 2.293 140 Q HA 0.310 4.650 4.340 -0.000 0.000 0.261 140 Q C -0.820 175.280 176.000 0.166 0.000 0.960 140 Q CA -0.731 55.187 55.803 0.190 0.000 0.882 140 Q CB 2.054 30.840 28.738 0.080 0.000 1.275 140 Q HN 0.428 nan 8.270 nan 0.000 0.445 141 K N 2.191 122.603 120.400 0.020 0.000 2.298 141 K HA 0.380 4.700 4.320 -0.000 0.000 0.280 141 K C -0.077 176.399 176.600 -0.207 0.000 1.032 141 K CA -0.041 55.965 56.287 -0.469 0.000 0.958 141 K CB 0.732 32.876 32.500 -0.594 0.000 0.978 141 K HN 0.785 nan 8.250 nan 0.000 0.472 142 G N 1.755 110.380 108.800 -0.292 0.000 2.606 142 G HA2 0.318 4.278 3.960 -0.000 0.000 0.262 142 G HA3 0.318 4.278 3.960 -0.000 0.000 0.262 142 G C -0.777 173.905 174.900 -0.364 0.000 1.394 142 G CA -0.706 44.270 45.100 -0.206 0.000 1.044 142 G HN 0.471 nan 8.290 nan 0.000 0.553 143 V N -0.557 119.087 119.914 -0.450 0.000 2.686 143 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 143 V C 0.430 176.389 176.094 -0.224 0.000 1.057 143 V CA -0.425 61.631 62.300 -0.407 0.000 1.012 143 V CB 1.417 32.991 31.823 -0.415 0.000 1.006 143 V HN 0.410 nan 8.190 nan 0.000 0.477 144 V N 0.000 119.807 119.914 -0.178 0.000 2.409 144 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 144 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 144 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556