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 2dcn_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKLITLGEIL IEFNALSPGP LRHVSYFEKH VAGSEANYCV AFIKQGNECG DATA SEQUENCE IIAKVGDDEF GYNAIEWLRG QGVDVSHMKI DPSAPTGIFF IQRHYPVPLK DATA SEQUENCE SESIYYRKGS AGSKLSPEDV DEEYVKSADL VHSSGITLAI SSTAKEAVYK DATA SEQUENCE AFEIASNRSF DTNIRLKLWS AEEAKREILK LLSKFHLKFL ITDTDDSKII DATA SEQUENCE LGESDPDKAA KAFSDYAEII VMKLGPKGAI VYYDGKKYYS SGYQVPVEDV DATA SEQUENCE TGAGDALGGT FLSLYYKGFE MEKALDYAIV ASTLNVMIRG DQENLPTTKD DATA SEQUENCE IETFLREM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.618 177.584 0.057 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.946 19.000 -0.089 0.000 0.831 3 K N 1.012 121.384 120.400 -0.047 0.000 2.413 3 K HA 0.609 4.932 4.320 0.004 0.000 0.257 3 K C -1.758 174.691 176.600 -0.252 0.000 0.946 3 K CA -0.659 55.594 56.287 -0.056 0.000 0.823 3 K CB 1.400 33.849 32.500 -0.084 0.000 1.109 3 K HN 0.733 nan 8.250 nan 0.000 0.427 4 L N 6.255 127.215 121.223 -0.438 0.000 2.275 4 L HA 0.485 4.827 4.340 0.004 0.000 0.288 4 L C -1.091 175.553 176.870 -0.376 0.000 1.046 4 L CA -0.168 54.261 54.840 -0.684 0.000 0.805 4 L CB 0.906 42.032 42.059 -1.555 0.000 1.193 4 L HN 0.571 nan 8.230 nan 0.000 0.426 5 I N 4.539 124.937 120.570 -0.286 0.000 2.362 5 I HA 0.389 4.562 4.170 0.004 0.000 0.289 5 I C 0.108 176.169 176.117 -0.094 0.000 0.994 5 I CA -0.449 60.739 61.300 -0.186 0.000 1.158 5 I CB 1.815 39.645 38.000 -0.283 0.000 1.315 5 I HN 0.705 nan 8.210 nan 0.000 0.451 6 T N 4.333 118.865 114.554 -0.036 0.000 2.945 6 T HA 0.797 5.150 4.350 0.004 0.000 0.286 6 T C -0.680 174.022 174.700 0.004 0.000 1.025 6 T CA -0.768 61.341 62.100 0.014 0.000 1.039 6 T CB 1.759 70.657 68.868 0.051 0.000 1.068 6 T HN 0.253 nan 8.240 nan 0.000 0.497 7 L N 1.557 122.757 121.223 -0.038 0.000 2.376 7 L HA 0.850 5.192 4.340 0.004 0.000 0.275 7 L C 0.530 177.346 176.870 -0.089 0.000 0.987 7 L CA 0.057 54.863 54.840 -0.058 0.000 0.828 7 L CB 1.783 43.785 42.059 -0.095 0.000 1.249 7 L HN 1.297 nan 8.230 nan 0.000 0.409 8 G N 1.658 110.419 108.800 -0.064 0.000 2.321 8 G HA2 0.333 4.295 3.960 0.004 0.000 0.296 8 G HA3 0.333 4.295 3.960 0.004 0.000 0.296 8 G C -1.927 172.936 174.900 -0.062 0.000 1.287 8 G CA -0.661 44.388 45.100 -0.084 0.000 0.846 8 G HN 0.446 nan 8.290 nan 0.000 0.508 9 E N -0.038 120.116 120.200 -0.078 0.000 2.109 9 E HA 0.537 4.889 4.350 0.004 0.000 0.278 9 E C -0.196 176.383 176.600 -0.034 0.000 0.954 9 E CA -0.654 55.709 56.400 -0.061 0.000 0.779 9 E CB 0.817 30.460 29.700 -0.094 0.000 1.093 9 E HN 0.370 nan 8.360 nan 0.000 0.401 10 I N 5.308 125.876 120.570 -0.004 0.000 2.529 10 I HA 0.147 4.320 4.170 0.004 0.000 0.284 10 I C -0.142 175.993 176.117 0.029 0.000 1.082 10 I CA -0.081 61.231 61.300 0.021 0.000 1.406 10 I CB 0.488 38.508 38.000 0.033 0.000 1.405 10 I HN 0.433 nan 8.210 nan 0.000 0.548 11 L N 6.369 127.626 121.223 0.056 0.000 2.362 11 L HA 0.517 4.859 4.340 0.004 0.000 0.271 11 L C -0.568 176.332 176.870 0.050 0.000 1.002 11 L CA -1.002 53.907 54.840 0.115 0.000 0.818 11 L CB 2.051 44.250 42.059 0.233 0.000 1.298 11 L HN 0.355 nan 8.230 nan 0.000 0.420 12 I N 2.049 122.571 120.570 -0.080 0.000 2.395 12 I HA 0.218 4.390 4.170 0.004 0.000 0.289 12 I C 0.274 176.025 176.117 -0.611 0.000 1.023 12 I CA 0.002 61.045 61.300 -0.428 0.000 1.350 12 I CB 1.171 38.716 38.000 -0.757 0.000 1.409 12 I HN 0.679 nan 8.210 nan 0.000 0.507 13 E N 6.083 125.767 120.200 -0.861 0.000 2.166 13 E HA 0.426 4.779 4.350 0.004 0.000 0.275 13 E C -1.707 174.154 176.600 -1.231 0.000 0.941 13 E CA -0.485 55.226 56.400 -1.148 0.000 0.784 13 E CB 1.048 30.261 29.700 -0.812 0.000 1.115 13 E HN 0.321 nan 8.360 nan 0.000 0.399 14 F N 3.436 122.926 119.950 -0.766 0.000 2.366 14 F HA 0.302 4.832 4.527 0.005 0.000 0.366 14 F C 0.184 175.946 175.800 -0.065 0.000 1.096 14 F CA -0.746 56.995 58.000 -0.432 0.000 1.060 14 F CB 1.128 39.709 39.000 -0.698 0.000 1.282 14 F HN 0.417 nan 8.300 nan 0.000 0.450 15 N N 1.803 120.570 118.700 0.113 0.000 2.426 15 N HA 0.597 5.339 4.740 0.004 0.000 0.275 15 N C -0.403 175.166 175.510 0.098 0.000 1.019 15 N CA -0.459 52.658 53.050 0.111 0.000 0.941 15 N CB 0.901 39.444 38.487 0.094 0.000 1.123 15 N HN 0.702 nan 8.380 nan 0.000 0.486 16 A N 3.233 126.071 122.820 0.029 0.000 2.524 16 A HA 0.013 4.335 4.320 0.004 0.000 0.250 16 A C 1.004 178.457 177.584 -0.220 0.000 1.078 16 A CA -0.151 51.702 52.037 -0.307 0.000 0.761 16 A CB 0.122 19.010 19.000 -0.187 0.000 1.012 16 A HN 0.819 nan 8.150 nan 0.000 0.500 17 L N 2.604 123.659 121.223 -0.279 0.000 2.395 17 L HA 0.061 4.403 4.340 0.004 0.000 0.218 17 L C 1.183 177.995 176.870 -0.096 0.000 1.130 17 L CA 1.823 56.587 54.840 -0.127 0.000 0.826 17 L CB -0.429 41.587 42.059 -0.071 0.000 0.941 17 L HN 0.813 nan 8.230 nan 0.000 0.451 18 S N -2.424 113.203 115.700 -0.121 0.000 2.599 18 S HA 0.769 5.242 4.470 0.004 0.000 0.287 18 S C -2.792 171.768 174.600 -0.067 0.000 1.105 18 S CA -1.455 56.705 58.200 -0.067 0.000 0.899 18 S CB 1.494 64.672 63.200 -0.037 0.000 1.100 18 S HN -0.179 nan 8.310 nan 0.000 0.482 19 P HA 0.657 nan 4.420 nan 0.000 0.275 19 P C 0.499 177.807 177.300 0.014 0.000 1.266 19 P CA 0.448 63.558 63.100 0.016 0.000 0.793 19 P CB 0.019 31.799 31.700 0.133 0.000 1.074 20 G N -0.775 108.049 108.800 0.042 0.000 2.541 20 G HA2 0.007 3.970 3.960 0.004 0.000 0.686 20 G HA3 0.007 3.970 3.960 0.004 0.000 0.686 20 G C -3.186 171.553 174.900 -0.269 0.000 1.286 20 G CA -0.956 44.033 45.100 -0.184 0.000 0.894 20 G HN 0.521 nan 8.290 nan 0.000 0.575 21 P HA 0.300 nan 4.420 nan 0.000 0.276 21 P C 1.466 178.685 177.300 -0.135 0.000 1.230 21 P CA -0.379 62.532 63.100 -0.315 0.000 0.776 21 P CB 0.750 32.198 31.700 -0.419 0.000 0.888 22 L N 2.588 123.791 121.223 -0.032 0.000 2.261 22 L HA -0.190 4.152 4.340 0.004 0.000 0.216 22 L C 2.707 179.556 176.870 -0.036 0.000 1.114 22 L CA 1.512 56.375 54.840 0.039 0.000 0.777 22 L CB -0.768 41.348 42.059 0.095 0.000 0.910 22 L HN 0.503 nan 8.230 nan 0.000 0.440 23 R N -0.100 120.302 120.500 -0.164 0.000 2.200 23 R HA -0.181 4.162 4.340 0.004 0.000 0.234 23 R C 0.859 176.927 176.300 -0.386 0.000 1.127 23 R CA 1.692 57.613 56.100 -0.298 0.000 0.989 23 R CB -0.508 29.541 30.300 -0.419 0.000 0.869 23 R HN 0.472 nan 8.270 nan 0.000 0.459 24 H N -0.455 118.582 119.070 -0.055 0.000 2.674 24 H HA 0.328 4.885 4.556 0.002 0.000 0.274 24 H C -0.827 174.472 175.328 -0.048 0.000 1.121 24 H CA -0.670 55.345 56.048 -0.054 0.000 1.132 24 H CB 1.269 30.986 29.762 -0.075 0.000 1.606 24 H HN -0.100 nan 8.280 nan 0.000 0.558 25 V N 0.813 120.751 119.914 0.040 0.000 2.394 25 V HA 0.098 4.220 4.120 0.004 0.000 0.282 25 V C 0.625 176.718 176.094 -0.002 0.000 1.031 25 V CA 0.093 62.372 62.300 -0.034 0.000 0.881 25 V CB 1.835 33.564 31.823 -0.157 0.000 0.982 25 V HN 0.327 nan 8.190 nan 0.000 0.451 26 S N 2.793 118.459 115.700 -0.057 0.000 2.512 26 S HA 0.316 4.788 4.470 0.004 0.000 0.216 26 S C -0.264 174.067 174.600 -0.449 0.000 1.006 26 S CA 0.165 58.259 58.200 -0.176 0.000 0.915 26 S CB 0.123 63.191 63.200 -0.221 0.000 0.824 26 S HN 0.665 nan 8.310 nan 0.000 0.497 27 Y N 0.174 120.389 120.300 -0.141 0.000 2.409 27 Y HA 0.590 5.139 4.550 -0.001 0.000 0.343 27 Y C -0.874 174.771 175.900 -0.425 0.000 0.973 27 Y CA -1.140 56.894 58.100 -0.110 0.000 1.064 27 Y CB 1.111 39.524 38.460 -0.078 0.000 1.207 27 Y HN -0.033 nan 8.280 nan 0.000 0.452 28 F N 1.184 121.236 119.950 0.170 0.000 2.547 28 F HA 0.362 4.890 4.527 0.001 0.000 0.316 28 F C -0.249 175.620 175.800 0.115 0.000 1.121 28 F CA -1.104 56.987 58.000 0.151 0.000 0.911 28 F CB 2.044 41.165 39.000 0.202 0.000 1.179 28 F HN 0.373 nan 8.300 nan 0.000 0.443 29 E N 3.724 124.010 120.200 0.143 0.000 2.133 29 E HA 0.231 4.583 4.350 0.004 0.000 0.274 29 E C -0.929 175.478 176.600 -0.322 0.000 0.930 29 E CA -0.775 55.584 56.400 -0.068 0.000 0.770 29 E CB 1.193 30.851 29.700 -0.071 0.000 1.104 29 E HN 0.546 nan 8.360 nan 0.000 0.403 30 K N 4.065 124.178 120.400 -0.479 0.000 2.205 30 K HA 0.189 4.512 4.320 0.004 0.000 0.279 30 K C -1.076 174.889 176.600 -1.058 0.000 1.027 30 K CA -0.319 55.504 56.287 -0.773 0.000 0.932 30 K CB 0.561 32.711 32.500 -0.584 0.000 1.032 30 K HN 0.578 nan 8.250 nan 0.000 0.466 31 H N 1.347 120.039 119.070 -0.630 0.000 2.961 31 H HA 0.229 4.788 4.556 0.005 0.000 0.371 31 H C -0.947 173.996 175.328 -0.642 0.000 1.190 31 H CA -0.740 54.950 56.048 -0.598 0.000 1.138 31 H CB 1.822 31.319 29.762 -0.443 0.000 1.816 31 H HN 0.227 nan 8.280 nan 0.000 0.551 32 V N 1.575 121.117 119.914 -0.620 0.000 2.461 32 V HA 0.587 4.709 4.120 0.004 0.000 0.275 32 V C 0.527 176.462 176.094 -0.264 0.000 1.047 32 V CA 0.057 62.051 62.300 -0.511 0.000 0.955 32 V CB 0.522 31.905 31.823 -0.732 0.000 0.988 32 V HN 0.983 nan 8.190 nan 0.000 0.471 33 A N 3.545 126.318 122.820 -0.078 0.000 4.431 33 A HA 1.019 5.342 4.320 0.004 0.000 0.247 33 A C 0.159 177.801 177.584 0.097 0.000 0.974 33 A CA -0.293 51.779 52.037 0.059 0.000 0.633 33 A CB 0.823 19.919 19.000 0.160 0.000 1.698 33 A HN 2.235 nan 8.150 nan 0.000 0.843 34 G N -1.173 107.691 108.800 0.108 0.000 3.209 34 G HA2 0.268 4.231 3.960 0.004 0.000 0.686 34 G HA3 0.268 4.231 3.960 0.004 0.000 0.686 34 G C 0.543 175.474 174.900 0.053 0.000 1.065 34 G CA 0.661 45.779 45.100 0.030 0.000 0.812 34 G HN 1.952 nan 8.290 nan 0.000 0.573 35 S N 0.952 116.670 115.700 0.031 0.000 2.365 35 S HA -0.176 4.297 4.470 0.004 0.000 0.225 35 S C 2.180 176.905 174.600 0.208 0.000 1.039 35 S CA 2.651 60.918 58.200 0.112 0.000 1.033 35 S CB -0.132 63.107 63.200 0.065 0.000 0.887 35 S HN 0.761 nan 8.310 nan 0.000 0.447 36 E N 1.079 121.344 120.200 0.109 0.000 2.106 36 E HA 0.121 4.473 4.350 0.004 0.000 0.192 36 E C 2.333 179.022 176.600 0.149 0.000 0.984 36 E CA 1.084 57.556 56.400 0.120 0.000 0.806 36 E CB -0.592 29.129 29.700 0.035 0.000 0.750 36 E HN 0.571 nan 8.360 nan 0.000 0.458 37 A N 1.402 124.295 122.820 0.121 0.000 1.940 37 A HA -0.240 4.083 4.320 0.004 0.000 0.219 37 A C 1.763 179.443 177.584 0.159 0.000 1.176 37 A CA 1.714 53.833 52.037 0.137 0.000 0.631 37 A CB -0.563 18.514 19.000 0.128 0.000 0.814 37 A HN 0.169 nan 8.150 nan 0.000 0.446 38 N N -0.948 117.845 118.700 0.155 0.000 2.084 38 N HA -0.177 4.565 4.740 0.004 0.000 0.190 38 N C 1.534 177.101 175.510 0.096 0.000 1.030 38 N CA 1.706 54.828 53.050 0.120 0.000 0.849 38 N CB -0.753 37.783 38.487 0.081 0.000 1.012 38 N HN 0.621 nan 8.380 nan 0.000 0.423 39 Y N 1.212 121.519 120.300 0.011 0.000 2.151 39 Y HA -0.231 4.321 4.550 0.004 0.000 0.284 39 Y C 2.735 178.638 175.900 0.004 0.000 1.166 39 Y CA 0.973 59.050 58.100 -0.040 0.000 1.163 39 Y CB -0.633 37.728 38.460 -0.165 0.000 0.974 39 Y HN 0.098 nan 8.280 nan 0.000 0.511 40 C N -1.375 118.027 119.300 0.170 0.000 2.429 40 C HA -0.149 4.314 4.460 0.004 0.000 0.277 40 C C 2.755 177.836 174.990 0.152 0.000 1.262 40 C CA 1.099 60.194 59.018 0.129 0.000 1.733 40 C CB -1.112 26.691 27.740 0.105 0.000 2.010 40 C HN 0.366 nan 8.230 nan 0.000 0.483 41 V N 1.011 120.999 119.914 0.124 0.000 2.407 41 V HA -0.091 4.032 4.120 0.004 0.000 0.245 41 V C 2.688 178.821 176.094 0.064 0.000 1.041 41 V CA 1.896 64.250 62.300 0.090 0.000 1.040 41 V CB -1.288 30.600 31.823 0.108 0.000 0.671 41 V HN 0.554 nan 8.190 nan 0.000 0.455 42 A N -0.238 122.610 122.820 0.047 0.000 1.917 42 A HA -0.280 4.042 4.320 0.004 0.000 0.219 42 A C 2.128 179.727 177.584 0.026 0.000 1.182 42 A CA 2.227 54.263 52.037 -0.003 0.000 0.633 42 A CB -0.780 18.173 19.000 -0.079 0.000 0.819 42 A HN 0.504 nan 8.150 nan 0.000 0.448 43 F N -0.240 119.670 119.950 -0.067 0.000 2.134 43 F HA -0.104 4.425 4.527 0.004 0.000 0.299 43 F C 1.979 177.746 175.800 -0.055 0.000 1.097 43 F CA 1.734 59.698 58.000 -0.060 0.000 1.264 43 F CB -0.142 38.837 39.000 -0.035 0.000 1.001 43 F HN 0.237 nan 8.300 nan 0.000 0.479 44 I N 0.142 120.795 120.570 0.137 0.000 2.394 44 I HA -0.258 3.915 4.170 0.004 0.000 0.251 44 I C 2.084 178.169 176.117 -0.053 0.000 1.136 44 I CA 1.111 62.434 61.300 0.038 0.000 1.425 44 I CB -0.326 37.715 38.000 0.068 0.000 1.079 44 I HN -0.029 nan 8.210 nan 0.000 0.425 45 K N 0.371 120.739 120.400 -0.054 0.000 2.280 45 K HA -0.149 4.174 4.320 0.004 0.000 0.202 45 K C 1.533 178.068 176.600 -0.109 0.000 1.047 45 K CA 0.909 57.154 56.287 -0.070 0.000 0.942 45 K CB -0.110 32.357 32.500 -0.054 0.000 0.739 45 K HN 0.447 nan 8.250 nan 0.000 0.457 46 Q N -0.849 118.841 119.800 -0.183 0.000 2.360 46 Q HA 0.121 4.463 4.340 0.004 0.000 0.202 46 Q C 0.939 176.792 176.000 -0.244 0.000 0.915 46 Q CA 0.519 56.175 55.803 -0.244 0.000 0.943 46 Q CB 0.777 29.292 28.738 -0.372 0.000 1.064 46 Q HN 0.457 nan 8.270 nan 0.000 0.511 47 G N 0.686 109.369 108.800 -0.195 0.000 2.144 47 G HA2 -0.186 3.776 3.960 0.004 0.000 0.218 47 G HA3 -0.186 3.776 3.960 0.004 0.000 0.218 47 G C 0.144 174.954 174.900 -0.150 0.000 0.988 47 G CA -0.185 44.831 45.100 -0.141 0.000 0.659 47 G HN 0.263 nan 8.290 nan 0.000 0.522 48 N N 0.402 118.960 118.700 -0.237 0.000 2.604 48 N HA 0.522 5.265 4.740 0.004 0.000 0.297 48 N C 0.170 175.699 175.510 0.032 0.000 1.266 48 N CA -0.009 52.946 53.050 -0.159 0.000 0.961 48 N CB 0.914 39.158 38.487 -0.405 0.000 1.166 48 N HN 0.690 nan 8.380 nan 0.000 0.601 49 E N -0.875 119.424 120.200 0.165 0.000 2.232 49 E HA 0.645 4.998 4.350 0.004 0.000 0.264 49 E C -0.789 175.956 176.600 0.241 0.000 0.973 49 E CA -0.761 55.742 56.400 0.171 0.000 0.849 49 E CB 1.704 31.462 29.700 0.095 0.000 1.198 49 E HN 0.722 nan 8.360 nan 0.000 0.407 50 C N -0.951 118.435 119.300 0.144 0.000 3.307 50 C HA 0.931 5.394 4.460 0.004 0.000 0.333 50 C C -0.076 174.966 174.990 0.087 0.000 1.291 50 C CA -0.060 58.993 59.018 0.058 0.000 1.273 50 C CB 0.757 28.524 27.740 0.046 0.000 1.580 50 C HN 1.001 nan 8.230 nan 0.000 0.481 51 G N 0.081 108.930 108.800 0.082 0.000 2.642 51 G HA2 0.788 4.750 3.960 0.004 0.000 0.293 51 G HA3 0.788 4.750 3.960 0.004 0.000 0.293 51 G C -2.014 172.970 174.900 0.140 0.000 1.341 51 G CA -0.683 44.527 45.100 0.184 0.000 0.916 51 G HN 1.378 nan 8.290 nan 0.000 0.474 52 I N 0.096 120.758 120.570 0.154 0.000 2.498 52 I HA 0.569 4.741 4.170 0.004 0.000 0.290 52 I C -0.948 175.248 176.117 0.132 0.000 1.032 52 I CA -1.310 60.058 61.300 0.113 0.000 1.073 52 I CB 1.786 39.835 38.000 0.082 0.000 1.251 52 I HN 0.331 nan 8.210 nan 0.000 0.426 53 I N 8.044 128.682 120.570 0.113 0.000 2.291 53 I HA 0.654 4.827 4.170 0.004 0.000 0.290 53 I C 0.037 176.178 176.117 0.040 0.000 1.050 53 I CA 0.084 61.441 61.300 0.095 0.000 1.245 53 I CB 0.915 38.977 38.000 0.103 0.000 1.405 53 I HN 0.656 nan 8.210 nan 0.000 0.478 54 A N 5.958 128.796 122.820 0.030 0.000 2.602 54 A HA 0.792 5.115 4.320 0.004 0.000 0.290 54 A C -1.341 176.242 177.584 -0.003 0.000 1.114 54 A CA -0.825 51.216 52.037 0.006 0.000 0.683 54 A CB 1.881 20.886 19.000 0.009 0.000 1.281 54 A HN 0.546 nan 8.150 nan 0.000 0.416 55 K N 0.262 120.653 120.400 -0.014 0.000 2.345 55 K HA 0.684 5.006 4.320 0.004 0.000 0.255 55 K C -0.778 175.807 176.600 -0.025 0.000 0.934 55 K CA -0.444 55.830 56.287 -0.022 0.000 0.801 55 K CB 1.792 34.281 32.500 -0.019 0.000 1.137 55 K HN 1.143 nan 8.250 nan 0.000 0.424 56 V N 0.218 120.106 119.914 -0.044 0.000 3.158 56 V HA 0.823 4.945 4.120 0.004 0.000 0.315 56 V C 0.349 176.407 176.094 -0.061 0.000 1.148 56 V CA -0.923 61.350 62.300 -0.045 0.000 1.042 56 V CB 1.406 33.189 31.823 -0.067 0.000 1.101 56 V HN 0.767 nan 8.190 nan 0.000 0.448 57 G N -0.311 108.466 108.800 -0.037 0.000 2.572 57 G HA2 0.357 4.319 3.960 0.004 0.000 0.261 57 G HA3 0.357 4.319 3.960 0.004 0.000 0.261 57 G C -0.508 174.340 174.900 -0.087 0.000 1.197 57 G CA -0.023 45.059 45.100 -0.030 0.000 0.870 57 G HN 0.973 nan 8.290 nan 0.000 0.548 58 D N 0.250 120.633 120.400 -0.027 0.000 2.713 58 D HA 0.298 4.941 4.640 0.004 0.000 0.229 58 D C -0.403 175.972 176.300 0.125 0.000 1.136 58 D CA -0.426 53.600 54.000 0.044 0.000 1.010 58 D CB -0.279 40.566 40.800 0.074 0.000 1.084 58 D HN 0.415 nan 8.370 nan 0.000 0.495 59 D N -1.005 119.471 120.400 0.127 0.000 2.639 59 D HA 0.146 4.788 4.640 0.004 0.000 0.271 59 D C 0.853 177.261 176.300 0.179 0.000 1.254 59 D CA -0.618 53.445 54.000 0.106 0.000 0.810 59 D CB 0.654 41.447 40.800 -0.012 0.000 1.351 59 D HN -0.240 nan 8.370 nan 0.000 0.427 60 E N 0.126 120.346 120.200 0.033 0.000 2.085 60 E HA -0.108 4.245 4.350 0.004 0.000 0.194 60 E C 1.738 178.475 176.600 0.229 0.000 0.994 60 E CA 1.265 57.717 56.400 0.086 0.000 0.801 60 E CB -0.330 29.327 29.700 -0.072 0.000 0.743 60 E HN 0.581 nan 8.360 nan 0.000 0.453 61 F N 0.422 120.427 119.950 0.092 0.000 2.134 61 F HA -0.124 4.405 4.527 0.003 0.000 0.299 61 F C 2.531 178.343 175.800 0.019 0.000 1.097 61 F CA 0.415 58.445 58.000 0.051 0.000 1.264 61 F CB -0.431 38.604 39.000 0.059 0.000 1.001 61 F HN 0.148 nan 8.300 nan 0.000 0.479 62 G N -0.390 108.508 108.800 0.163 0.000 2.446 62 G HA2 -0.294 3.669 3.960 0.004 0.000 0.217 62 G HA3 -0.294 3.669 3.960 0.004 0.000 0.217 62 G C 1.244 176.077 174.900 -0.112 0.000 1.168 62 G CA 0.848 45.920 45.100 -0.046 0.000 0.771 62 G HN 0.335 nan 8.290 nan 0.000 0.551 63 Y N 0.352 120.707 120.300 0.092 0.000 2.314 63 Y HA -0.037 4.515 4.550 0.004 0.000 0.293 63 Y C 2.678 178.639 175.900 0.102 0.000 1.129 63 Y CA 1.135 59.282 58.100 0.078 0.000 1.201 63 Y CB -0.286 38.207 38.460 0.055 0.000 0.999 63 Y HN 0.271 nan 8.280 nan 0.000 0.541 64 N N 0.065 118.915 118.700 0.249 0.000 2.043 64 N HA -0.261 4.482 4.740 0.004 0.000 0.193 64 N C 2.067 177.681 175.510 0.173 0.000 1.037 64 N CA 1.150 54.318 53.050 0.196 0.000 0.851 64 N CB -0.206 38.389 38.487 0.181 0.000 1.027 64 N HN 0.325 nan 8.380 nan 0.000 0.422 65 A N 0.950 123.842 122.820 0.120 0.000 1.908 65 A HA -0.133 4.189 4.320 0.004 0.000 0.218 65 A C 2.138 179.817 177.584 0.159 0.000 1.181 65 A CA 1.174 53.282 52.037 0.117 0.000 0.627 65 A CB -0.733 18.302 19.000 0.058 0.000 0.818 65 A HN 0.382 nan 8.150 nan 0.000 0.445 66 I N -0.391 120.245 120.570 0.109 0.000 2.113 66 I HA -0.289 3.883 4.170 0.004 0.000 0.238 66 I C 2.566 178.766 176.117 0.139 0.000 1.070 66 I CA 1.863 63.222 61.300 0.099 0.000 1.332 66 I CB -0.576 37.459 38.000 0.057 0.000 1.044 66 I HN 0.420 nan 8.210 nan 0.000 0.402 67 E N 0.149 120.453 120.200 0.173 0.000 2.058 67 E HA -0.279 4.073 4.350 0.004 0.000 0.194 67 E C 1.985 178.687 176.600 0.170 0.000 0.997 67 E CA 1.657 58.151 56.400 0.158 0.000 0.801 67 E CB -0.380 29.422 29.700 0.170 0.000 0.746 67 E HN 0.621 nan 8.360 nan 0.000 0.450 68 W N 1.772 123.098 121.300 0.043 0.000 2.333 68 W HA -0.212 4.451 4.660 0.005 0.000 0.316 68 W C 1.777 178.315 176.519 0.031 0.000 1.215 68 W CA 1.304 58.668 57.345 0.032 0.000 1.278 68 W CB -0.342 29.133 29.460 0.026 0.000 1.154 68 W HN 0.079 nan 8.180 nan 0.000 0.486 69 L N 0.252 121.600 121.223 0.210 0.000 2.027 69 L HA -0.220 4.123 4.340 0.004 0.000 0.206 69 L C 2.917 179.785 176.870 -0.003 0.000 1.074 69 L CA 1.627 56.524 54.840 0.096 0.000 0.745 69 L CB -1.021 41.133 42.059 0.159 0.000 0.898 69 L HN -0.071 nan 8.230 nan 0.000 0.433 70 R N 0.331 120.843 120.500 0.021 0.000 2.096 70 R HA -0.190 4.153 4.340 0.004 0.000 0.240 70 R C 2.187 178.456 176.300 -0.052 0.000 1.139 70 R CA 1.801 57.900 56.100 -0.002 0.000 0.952 70 R CB -0.596 29.717 30.300 0.022 0.000 0.854 70 R HN 0.422 nan 8.270 nan 0.000 0.436 71 G N 0.081 108.823 108.800 -0.097 0.000 2.432 71 G HA2 -0.239 3.724 3.960 0.004 0.000 0.219 71 G HA3 -0.239 3.724 3.960 0.004 0.000 0.219 71 G C 1.232 176.000 174.900 -0.220 0.000 1.135 71 G CA 0.240 45.245 45.100 -0.159 0.000 0.767 71 G HN 0.323 nan 8.290 nan 0.000 0.550 72 Q N -0.198 119.431 119.800 -0.286 0.000 2.435 72 Q HA 0.112 4.454 4.340 0.004 0.000 0.207 72 Q C 1.876 177.806 176.000 -0.117 0.000 0.956 72 Q CA 0.826 56.477 55.803 -0.255 0.000 0.917 72 Q CB 0.150 28.708 28.738 -0.300 0.000 0.997 72 Q HN 0.615 nan 8.270 nan 0.000 0.497 73 G N -0.130 108.624 108.800 -0.077 0.000 2.144 73 G HA2 -0.220 3.742 3.960 0.004 0.000 0.218 73 G HA3 -0.220 3.742 3.960 0.004 0.000 0.218 73 G C 0.056 174.961 174.900 0.009 0.000 0.988 73 G CA 0.131 45.214 45.100 -0.029 0.000 0.659 73 G HN 0.188 nan 8.290 nan 0.000 0.522 74 V N 1.494 121.416 119.914 0.014 0.000 2.530 74 V HA 0.350 4.472 4.120 0.004 0.000 0.282 74 V C 0.744 176.873 176.094 0.059 0.000 1.048 74 V CA -0.465 61.866 62.300 0.051 0.000 0.997 74 V CB 1.590 33.450 31.823 0.063 0.000 0.987 74 V HN 0.368 nan 8.190 nan 0.000 0.477 75 D N 4.012 124.464 120.400 0.087 0.000 2.426 75 D HA 0.009 4.652 4.640 0.004 0.000 0.261 75 D C 0.763 177.114 176.300 0.086 0.000 1.245 75 D CA 0.217 54.276 54.000 0.098 0.000 0.917 75 D CB 1.259 42.161 40.800 0.169 0.000 1.123 75 D HN 0.444 nan 8.370 nan 0.000 0.508 76 V N 1.449 121.386 119.914 0.039 0.000 3.483 76 V HA 0.070 4.193 4.120 0.004 0.000 0.301 76 V C 1.686 177.751 176.094 -0.049 0.000 1.389 76 V CA 0.546 62.857 62.300 0.018 0.000 1.101 76 V CB -0.325 31.512 31.823 0.024 0.000 0.971 76 V HN 0.472 nan 8.190 nan 0.000 0.434 77 S N 0.040 115.672 115.700 -0.114 0.000 2.474 77 S HA -0.118 4.354 4.470 0.004 0.000 0.235 77 S C 1.395 175.683 174.600 -0.519 0.000 0.997 77 S CA 1.268 59.290 58.200 -0.296 0.000 0.949 77 S CB -0.872 62.111 63.200 -0.363 0.000 0.766 77 S HN 0.808 nan 8.310 nan 0.000 0.517 78 H N 0.025 118.954 119.070 -0.235 0.000 2.505 78 H HA 0.426 4.984 4.556 0.004 0.000 0.286 78 H C 0.098 175.359 175.328 -0.113 0.000 1.072 78 H CA -0.206 55.689 56.048 -0.255 0.000 1.141 78 H CB 0.003 29.434 29.762 -0.553 0.000 1.550 78 H HN 0.442 nan 8.280 nan 0.000 0.547 79 M N 1.073 120.659 119.600 -0.024 0.000 2.247 79 M HA 0.189 4.671 4.480 0.004 0.000 0.326 79 M C 0.182 176.460 176.300 -0.037 0.000 1.134 79 M CA 0.071 55.363 55.300 -0.013 0.000 1.136 79 M CB 0.919 33.509 32.600 -0.017 0.000 1.454 79 M HN -0.179 nan 8.290 nan 0.000 0.467 80 K N 2.107 122.488 120.400 -0.031 0.000 2.259 80 K HA 0.629 4.951 4.320 0.004 0.000 0.249 80 K C -1.120 175.447 176.600 -0.055 0.000 0.942 80 K CA -0.462 55.803 56.287 -0.037 0.000 0.816 80 K CB 1.824 34.312 32.500 -0.021 0.000 1.155 80 K HN 0.600 nan 8.250 nan 0.000 0.428 81 I N 1.556 122.091 120.570 -0.058 0.000 2.330 81 I HA 0.117 4.289 4.170 0.004 0.000 0.289 81 I C 0.040 176.133 176.117 -0.039 0.000 1.001 81 I CA -0.486 60.768 61.300 -0.077 0.000 1.193 81 I CB 1.328 39.273 38.000 -0.092 0.000 1.345 81 I HN 0.306 nan 8.210 nan 0.000 0.461 82 D N 8.920 129.299 120.400 -0.035 0.000 2.280 82 D HA 0.242 4.884 4.640 0.004 0.000 0.243 82 D C -1.841 174.455 176.300 -0.006 0.000 1.129 82 D CA -1.719 52.272 54.000 -0.015 0.000 0.848 82 D CB 2.378 43.170 40.800 -0.012 0.000 1.107 82 D HN 0.225 nan 8.370 nan 0.000 0.471 83 P HA -0.008 nan 4.420 nan 0.000 0.235 83 P C 0.860 178.167 177.300 0.011 0.000 1.177 83 P CA 0.438 63.545 63.100 0.012 0.000 0.785 83 P CB 0.282 31.991 31.700 0.014 0.000 0.885 84 S N -2.171 113.534 115.700 0.008 0.000 2.539 84 S HA 0.575 5.048 4.470 0.004 0.000 0.221 84 S C 0.719 175.326 174.600 0.011 0.000 0.987 84 S CA -0.266 57.939 58.200 0.009 0.000 0.929 84 S CB -0.073 63.131 63.200 0.007 0.000 0.832 84 S HN 0.112 nan 8.310 nan 0.000 0.492 85 A N 2.290 125.117 122.820 0.012 0.000 2.475 85 A HA 0.842 5.165 4.320 0.004 0.000 0.301 85 A C -3.123 174.477 177.584 0.027 0.000 1.059 85 A CA -1.937 50.112 52.037 0.019 0.000 0.710 85 A CB 1.253 20.262 19.000 0.015 0.000 1.288 85 A HN 0.216 nan 8.150 nan 0.000 0.408 86 P HA 0.314 nan 4.420 nan 0.000 0.276 86 P C -0.159 177.191 177.300 0.084 0.000 1.244 86 P CA 0.004 63.143 63.100 0.065 0.000 0.801 86 P CB 0.485 32.238 31.700 0.088 0.000 1.006 87 T N 0.925 115.548 114.554 0.115 0.000 2.934 87 T HA 0.263 4.616 4.350 0.004 0.000 0.306 87 T C 1.030 175.837 174.700 0.178 0.000 1.042 87 T CA 0.438 62.623 62.100 0.140 0.000 1.145 87 T CB -0.105 68.877 68.868 0.190 0.000 0.982 87 T HN 0.546 nan 8.240 nan 0.000 0.544 88 G N 1.938 110.818 108.800 0.134 0.000 2.467 88 G HA2 0.581 4.543 3.960 0.004 0.000 0.257 88 G HA3 0.581 4.543 3.960 0.004 0.000 0.257 88 G C -0.195 174.823 174.900 0.197 0.000 1.227 88 G CA -0.740 44.454 45.100 0.158 0.000 0.835 88 G HN 0.918 nan 8.290 nan 0.000 0.556 89 I N -0.987 119.746 120.570 0.272 0.000 3.174 89 I HA 0.959 5.131 4.170 0.004 0.000 0.313 89 I C -1.284 175.109 176.117 0.460 0.000 1.155 89 I CA -1.467 59.992 61.300 0.265 0.000 0.977 89 I CB 2.704 40.810 38.000 0.177 0.000 1.248 89 I HN 0.547 nan 8.210 nan 0.000 0.453 90 F N 0.471 120.447 119.950 0.043 0.000 2.713 90 F HA 0.769 5.299 4.527 0.005 0.000 0.311 90 F C -2.374 173.358 175.800 -0.114 0.000 1.141 90 F CA -1.439 56.626 58.000 0.109 0.000 0.939 90 F CB 1.049 40.164 39.000 0.192 0.000 1.325 90 F HN 0.355 nan 8.300 nan 0.000 0.453 91 F N 2.161 122.185 119.950 0.124 0.000 2.492 91 F HA 0.715 5.244 4.527 0.003 0.000 0.327 91 F C -0.209 175.634 175.800 0.072 0.000 1.079 91 F CA -0.999 57.023 58.000 0.038 0.000 0.967 91 F CB 1.968 40.992 39.000 0.040 0.000 1.169 91 F HN 0.368 nan 8.300 nan 0.000 0.472 92 I N 2.154 122.857 120.570 0.222 0.000 2.362 92 I HA 0.260 4.432 4.170 0.004 0.000 0.289 92 I C -0.588 175.649 176.117 0.201 0.000 0.994 92 I CA -0.625 60.786 61.300 0.186 0.000 1.158 92 I CB 1.693 39.750 38.000 0.096 0.000 1.315 92 I HN 0.551 nan 8.210 nan 0.000 0.451 93 Q N 7.249 127.150 119.800 0.170 0.000 2.303 93 Q HA 0.433 4.776 4.340 0.004 0.000 0.257 93 Q C -0.959 175.092 176.000 0.085 0.000 0.941 93 Q CA -0.662 55.223 55.803 0.136 0.000 0.931 93 Q CB 1.066 29.895 28.738 0.150 0.000 1.215 93 Q HN 0.560 nan 8.270 nan 0.000 0.437 94 R N 2.528 123.037 120.500 0.015 0.000 2.460 94 R HA 0.286 4.628 4.340 0.004 0.000 0.303 94 R C -0.513 175.776 176.300 -0.018 0.000 0.968 94 R CA -0.643 55.383 56.100 -0.124 0.000 0.889 94 R CB 0.870 30.950 30.300 -0.366 0.000 1.123 94 R HN 0.936 nan 8.270 nan 0.000 0.455 95 H N -0.463 118.677 119.070 0.116 0.000 2.921 95 H HA -0.288 4.271 4.556 0.004 0.000 0.281 95 H C -1.178 174.251 175.328 0.168 0.000 1.165 95 H CA 0.854 56.970 56.048 0.113 0.000 1.151 95 H CB -1.128 28.690 29.762 0.095 0.000 1.311 95 H HN 0.587 nan 8.280 nan 0.000 0.361 96 Y N -0.040 120.341 120.300 0.135 0.000 2.399 96 Y HA 0.270 4.824 4.550 0.006 0.000 0.327 96 Y C -2.403 173.542 175.900 0.075 0.000 1.111 96 Y CA -2.197 55.959 58.100 0.094 0.000 1.047 96 Y CB 1.602 40.111 38.460 0.082 0.000 1.259 96 Y HN -0.236 nan 8.280 nan 0.000 0.434 97 P HA 0.030 nan 4.420 nan 0.000 0.245 97 P C -0.586 176.539 177.300 -0.291 0.000 1.212 97 P CA 0.640 63.293 63.100 -0.746 0.000 0.774 97 P CB 0.558 31.928 31.700 -0.550 0.000 0.999 98 V N 2.423 122.280 119.914 -0.095 0.000 2.347 98 V HA 0.299 4.421 4.120 0.004 0.000 0.280 98 V C -2.365 173.754 176.094 0.041 0.000 1.021 98 V CA -2.339 59.946 62.300 -0.025 0.000 0.847 98 V CB 1.196 33.019 31.823 0.000 0.000 0.990 98 V HN -0.101 nan 8.190 nan 0.000 0.444 99 P HA 0.219 nan 4.420 nan 0.000 0.266 99 P C 0.786 178.066 177.300 -0.034 0.000 1.195 99 P CA 0.308 63.399 63.100 -0.015 0.000 0.768 99 P CB 0.347 32.019 31.700 -0.048 0.000 0.838 100 L N -1.640 119.494 121.223 -0.149 0.000 4.982 100 L HA -0.280 4.062 4.340 0.004 0.000 0.402 100 L C 0.547 177.509 176.870 0.154 0.000 0.863 100 L CA 1.272 56.077 54.840 -0.058 0.000 1.876 100 L CB -1.337 40.691 42.059 -0.052 0.000 1.554 100 L HN 0.474 nan 8.230 nan 0.000 0.603 101 K N 0.148 120.661 120.400 0.188 0.000 2.168 101 K HA 0.752 5.074 4.320 0.004 0.000 0.239 101 K C -0.110 176.604 176.600 0.189 0.000 0.999 101 K CA -0.442 55.941 56.287 0.160 0.000 0.900 101 K CB 2.090 34.650 32.500 0.100 0.000 1.111 101 K HN -0.060 nan 8.250 nan 0.000 0.452 102 S N 0.553 116.329 115.700 0.128 0.000 2.599 102 S HA 0.344 4.816 4.470 0.004 0.000 0.287 102 S C -1.364 173.293 174.600 0.095 0.000 1.105 102 S CA -0.889 57.372 58.200 0.101 0.000 0.899 102 S CB 1.772 65.021 63.200 0.081 0.000 1.100 102 S HN 0.448 nan 8.310 nan 0.000 0.482 103 E N 0.922 121.179 120.200 0.096 0.000 2.234 103 E HA 0.467 4.819 4.350 0.004 0.000 0.266 103 E C -1.311 175.337 176.600 0.080 0.000 0.877 103 E CA -0.557 55.889 56.400 0.078 0.000 0.758 103 E CB 1.985 31.733 29.700 0.080 0.000 1.170 103 E HN 0.388 nan 8.360 nan 0.000 0.415 104 S N 2.339 118.039 115.700 -0.000 0.000 2.480 104 S HA 0.427 4.900 4.470 0.004 0.000 0.286 104 S C -0.252 174.185 174.600 -0.271 0.000 1.180 104 S CA -0.553 57.612 58.200 -0.057 0.000 1.075 104 S CB 0.366 63.401 63.200 -0.274 0.000 0.996 104 S HN 0.314 nan 8.310 nan 0.000 0.487 105 I N 3.775 124.327 120.570 -0.030 0.000 2.390 105 I HA 0.307 4.480 4.170 0.004 0.000 0.283 105 I C -1.061 175.176 176.117 0.200 0.000 1.016 105 I CA -0.395 60.920 61.300 0.025 0.000 1.151 105 I CB 0.508 38.615 38.000 0.178 0.000 1.293 105 I HN 0.500 nan 8.210 nan 0.000 0.458 106 Y N 5.396 125.823 120.300 0.212 0.000 2.299 106 Y HA 0.361 4.913 4.550 0.004 0.000 0.326 106 Y C -0.457 175.476 175.900 0.054 0.000 1.164 106 Y CA -0.474 57.742 58.100 0.193 0.000 1.234 106 Y CB 0.607 39.089 38.460 0.036 0.000 1.219 106 Y HN 0.380 nan 8.280 nan 0.000 0.497 107 Y N 3.059 123.583 120.300 0.373 0.000 2.584 107 Y HA 0.315 4.869 4.550 0.006 0.000 0.358 107 Y C 0.740 176.753 175.900 0.189 0.000 1.028 107 Y CA -0.558 57.691 58.100 0.249 0.000 1.148 107 Y CB 0.613 39.227 38.460 0.258 0.000 1.126 107 Y HN 0.631 nan 8.280 nan 0.000 0.658 108 R N -0.868 119.743 120.500 0.186 0.000 2.544 108 R HA 0.285 4.628 4.340 0.004 0.000 0.303 108 R C -0.413 175.902 176.300 0.025 0.000 0.939 108 R CA -0.470 55.688 56.100 0.096 0.000 1.102 108 R CB 0.285 30.592 30.300 0.011 0.000 1.440 108 R HN 0.112 nan 8.270 nan 0.000 0.532 109 K N 1.606 122.016 120.400 0.016 0.000 2.484 109 K HA 0.124 4.447 4.320 0.004 0.000 0.280 109 K C 0.498 177.105 176.600 0.013 0.000 1.013 109 K CA 1.365 57.648 56.287 -0.007 0.000 1.029 109 K CB 0.586 33.079 32.500 -0.012 0.000 0.902 109 K HN 0.466 nan 8.250 nan 0.000 0.481 110 G N 2.149 110.948 108.800 -0.003 0.000 2.168 110 G HA2 -0.326 3.637 3.960 0.004 0.000 0.257 110 G HA3 -0.326 3.637 3.960 0.004 0.000 0.257 110 G C 0.184 175.094 174.900 0.016 0.000 0.997 110 G CA 0.626 45.729 45.100 0.005 0.000 0.708 110 G HN 0.714 nan 8.290 nan 0.000 0.520 111 S N -0.846 114.864 115.700 0.016 0.000 2.596 111 S HA 0.687 5.159 4.470 0.004 0.000 0.260 111 S C 1.890 176.497 174.600 0.011 0.000 1.336 111 S CA 0.469 58.687 58.200 0.029 0.000 0.993 111 S CB 1.550 64.773 63.200 0.038 0.000 0.923 111 S HN 1.680 nan 8.310 nan 0.000 0.567 112 A N 1.826 124.656 122.820 0.017 0.000 1.908 112 A HA 0.106 4.428 4.320 0.004 0.000 0.218 112 A C 2.278 179.857 177.584 -0.009 0.000 1.181 112 A CA 1.821 53.859 52.037 0.003 0.000 0.627 112 A CB -1.947 17.054 19.000 0.002 0.000 0.818 112 A HN 1.221 nan 8.150 nan 0.000 0.445 113 G N 0.175 108.970 108.800 -0.008 0.000 2.469 113 G HA2 -0.294 3.668 3.960 0.004 0.000 0.219 113 G HA3 -0.294 3.668 3.960 0.004 0.000 0.219 113 G C 1.929 176.803 174.900 -0.044 0.000 1.150 113 G CA 1.956 47.041 45.100 -0.026 0.000 0.763 113 G HN 0.996 nan 8.290 nan 0.000 0.561 114 S N 0.022 115.694 115.700 -0.047 0.000 2.469 114 S HA 0.022 4.495 4.470 0.004 0.000 0.238 114 S C 1.847 176.420 174.600 -0.044 0.000 0.998 114 S CA 1.340 59.504 58.200 -0.060 0.000 0.957 114 S CB -0.110 63.054 63.200 -0.060 0.000 0.764 114 S HN 0.458 nan 8.310 nan 0.000 0.514 115 K N 0.454 120.836 120.400 -0.030 0.000 2.404 115 K HA 0.311 4.633 4.320 0.004 0.000 0.194 115 K C 0.063 176.650 176.600 -0.021 0.000 1.023 115 K CA -0.389 55.884 56.287 -0.022 0.000 1.094 115 K CB -0.081 32.411 32.500 -0.014 0.000 0.841 115 K HN 0.328 nan 8.250 nan 0.000 0.523 116 L N 1.930 123.137 121.223 -0.027 0.000 2.615 116 L HA -0.085 4.258 4.340 0.004 0.000 0.284 116 L C -0.027 176.830 176.870 -0.022 0.000 1.237 116 L CA 0.859 55.684 54.840 -0.024 0.000 0.905 116 L CB 0.263 42.301 42.059 -0.034 0.000 1.149 116 L HN 0.155 nan 8.230 nan 0.000 0.499 117 S N 3.533 119.226 115.700 -0.012 0.000 2.618 117 S HA 0.672 5.144 4.470 0.004 0.000 0.277 117 S C -2.249 172.352 174.600 0.002 0.000 1.138 117 S CA -1.003 57.193 58.200 -0.007 0.000 0.844 117 S CB 1.675 64.872 63.200 -0.005 0.000 1.127 117 S HN 0.418 nan 8.310 nan 0.000 0.474 118 P HA -0.194 nan 4.420 nan 0.000 0.218 118 P C 1.085 178.399 177.300 0.022 0.000 1.154 118 P CA 1.649 64.760 63.100 0.019 0.000 0.872 118 P CB -0.114 31.599 31.700 0.022 0.000 0.790 119 E N -1.039 119.172 120.200 0.018 0.000 2.516 119 E HA -0.112 4.241 4.350 0.004 0.000 0.199 119 E C 0.552 177.167 176.600 0.024 0.000 1.069 119 E CA 0.805 57.217 56.400 0.021 0.000 0.876 119 E CB -0.803 28.906 29.700 0.015 0.000 0.843 119 E HN 0.380 nan 8.360 nan 0.000 0.530 120 D N 0.780 121.194 120.400 0.024 0.000 2.360 120 D HA 0.059 4.702 4.640 0.004 0.000 0.210 120 D C 0.033 176.364 176.300 0.052 0.000 1.047 120 D CA 0.094 54.113 54.000 0.032 0.000 0.854 120 D CB 0.961 41.773 40.800 0.020 0.000 0.936 120 D HN -0.016 nan 8.370 nan 0.000 0.514 121 V N 2.079 122.022 119.914 0.048 0.000 2.320 121 V HA 0.107 4.230 4.120 0.004 0.000 0.265 121 V C -0.163 175.972 176.094 0.069 0.000 1.048 121 V CA -0.882 61.454 62.300 0.060 0.000 0.865 121 V CB 1.149 32.993 31.823 0.035 0.000 1.043 121 V HN -0.102 nan 8.190 nan 0.000 0.474 122 D N 2.915 123.375 120.400 0.100 0.000 2.312 122 D HA 0.133 4.775 4.640 0.004 0.000 0.252 122 D C 1.136 177.486 176.300 0.082 0.000 1.150 122 D CA -0.127 53.933 54.000 0.100 0.000 0.870 122 D CB 1.396 42.280 40.800 0.139 0.000 1.153 122 D HN 0.664 nan 8.370 nan 0.000 0.457 123 E N 2.510 122.746 120.200 0.059 0.000 2.038 123 E HA -0.270 4.082 4.350 0.004 0.000 0.195 123 E C 1.217 177.835 176.600 0.030 0.000 1.000 123 E CA 1.294 57.717 56.400 0.038 0.000 0.803 123 E CB 0.145 29.867 29.700 0.036 0.000 0.750 123 E HN 0.529 nan 8.360 nan 0.000 0.448 124 E N -0.381 119.849 120.200 0.050 0.000 2.070 124 E HA -0.223 4.130 4.350 0.004 0.000 0.197 124 E C 1.743 178.372 176.600 0.050 0.000 1.004 124 E CA 1.563 57.993 56.400 0.050 0.000 0.805 124 E CB -0.438 29.304 29.700 0.071 0.000 0.744 124 E HN 0.512 nan 8.360 nan 0.000 0.451 125 Y N -0.338 119.908 120.300 -0.089 0.000 2.163 125 Y HA -0.216 4.336 4.550 0.004 0.000 0.288 125 Y C 2.047 177.849 175.900 -0.163 0.000 1.136 125 Y CA 1.240 59.217 58.100 -0.205 0.000 1.147 125 Y CB 0.007 38.183 38.460 -0.473 0.000 0.987 125 Y HN -0.104 nan 8.280 nan 0.000 0.509 126 V N 0.873 120.647 119.914 -0.235 0.000 2.407 126 V HA -0.305 3.817 4.120 0.004 0.000 0.248 126 V C 2.190 178.154 176.094 -0.218 0.000 1.055 126 V CA 2.104 64.241 62.300 -0.272 0.000 1.049 126 V CB -0.559 31.199 31.823 -0.107 0.000 0.662 126 V HN 0.329 nan 8.190 nan 0.000 0.455 127 K N 0.578 120.900 120.400 -0.130 0.000 2.280 127 K HA -0.130 4.192 4.320 0.004 0.000 0.202 127 K C 2.249 178.785 176.600 -0.107 0.000 1.047 127 K CA 1.497 57.730 56.287 -0.090 0.000 0.942 127 K CB -0.179 32.297 32.500 -0.039 0.000 0.739 127 K HN 0.668 nan 8.250 nan 0.000 0.457 128 S N -0.046 115.560 115.700 -0.156 0.000 2.522 128 S HA 0.079 4.551 4.470 0.004 0.000 0.227 128 S C 0.755 175.248 174.600 -0.178 0.000 0.986 128 S CA -0.038 58.079 58.200 -0.138 0.000 0.929 128 S CB 0.035 63.172 63.200 -0.106 0.000 0.769 128 S HN 0.197 nan 8.310 nan 0.000 0.529 129 A N 1.448 124.121 122.820 -0.245 0.000 2.340 129 A HA 0.403 4.725 4.320 0.004 0.000 0.268 129 A C 0.771 178.256 177.584 -0.164 0.000 1.100 129 A CA -0.396 51.499 52.037 -0.237 0.000 0.803 129 A CB 0.327 19.153 19.000 -0.290 0.000 1.043 129 A HN 0.310 nan 8.150 nan 0.000 0.488 130 D N -0.357 119.934 120.400 -0.181 0.000 2.249 130 D HA 0.079 4.722 4.640 0.004 0.000 0.205 130 D C -0.350 175.870 176.300 -0.132 0.000 0.962 130 D CA 1.164 55.068 54.000 -0.159 0.000 0.860 130 D CB 0.270 40.903 40.800 -0.279 0.000 0.955 130 D HN 0.279 nan 8.370 nan 0.000 0.505 131 L N 0.709 121.820 121.223 -0.186 0.000 2.543 131 L HA 0.267 4.610 4.340 0.004 0.000 0.265 131 L C -1.483 175.314 176.870 -0.121 0.000 0.945 131 L CA -0.651 54.134 54.840 -0.091 0.000 0.869 131 L CB 2.338 44.380 42.059 -0.028 0.000 1.294 131 L HN -0.370 nan 8.230 nan 0.000 0.405 132 V N 4.128 124.005 119.914 -0.063 0.000 2.417 132 V HA 0.519 4.641 4.120 0.004 0.000 0.291 132 V C -0.944 175.231 176.094 0.134 0.000 1.024 132 V CA -0.546 61.750 62.300 -0.008 0.000 0.861 132 V CB 1.428 33.249 31.823 -0.003 0.000 0.985 132 V HN 0.885 nan 8.190 nan 0.000 0.436 133 H N 2.807 121.902 119.070 0.042 0.000 2.600 133 H HA 0.799 5.357 4.556 0.004 0.000 0.357 133 H C -0.471 174.859 175.328 0.002 0.000 1.106 133 H CA 0.143 56.208 56.048 0.028 0.000 1.193 133 H CB 2.105 31.761 29.762 -0.178 0.000 1.594 133 H HN 0.705 nan 8.280 nan 0.000 0.526 134 S N 2.392 117.700 115.700 -0.654 0.000 2.880 134 S HA 0.758 5.230 4.470 0.004 0.000 0.308 134 S C -1.430 172.691 174.600 -0.798 0.000 1.195 134 S CA -0.046 57.798 58.200 -0.593 0.000 0.866 134 S CB 0.689 63.677 63.200 -0.353 0.000 1.254 134 S HN 1.030 nan 8.310 nan 0.000 0.571 135 S N -0.913 114.452 115.700 -0.558 0.000 2.625 135 S HA 0.601 5.074 4.470 0.004 0.000 0.271 135 S C 0.960 175.326 174.600 -0.389 0.000 1.161 135 S CA -0.063 57.641 58.200 -0.826 0.000 0.820 135 S CB 0.661 63.544 63.200 -0.528 0.000 1.137 135 S HN 1.185 nan 8.310 nan 0.000 0.470 136 G N 0.510 109.107 108.800 -0.337 0.000 2.448 136 G HA2 -0.031 3.931 3.960 0.004 0.000 0.219 136 G HA3 -0.031 3.931 3.960 0.004 0.000 0.219 136 G C 1.070 175.861 174.900 -0.181 0.000 1.127 136 G CA 0.918 46.096 45.100 0.131 0.000 0.766 136 G HN 0.695 nan 8.290 nan 0.000 0.552 137 I N 0.920 121.338 120.570 -0.253 0.000 2.179 137 I HA -0.172 4.000 4.170 0.004 0.000 0.242 137 I C 2.952 178.847 176.117 -0.370 0.000 1.088 137 I CA 1.560 62.651 61.300 -0.348 0.000 1.357 137 I CB -0.515 37.324 38.000 -0.268 0.000 1.051 137 I HN 0.067 nan 8.210 nan 0.000 0.409 138 T N 1.389 115.783 114.554 -0.266 0.000 2.821 138 T HA -0.068 4.284 4.350 0.004 0.000 0.267 138 T C 1.930 176.510 174.700 -0.199 0.000 1.046 138 T CA 1.130 63.101 62.100 -0.216 0.000 1.139 138 T CB -0.312 68.448 68.868 -0.179 0.000 0.871 138 T HN 0.248 nan 8.240 nan 0.000 0.454 139 L N 0.729 121.854 121.223 -0.164 0.000 2.131 139 L HA -0.024 4.318 4.340 0.004 0.000 0.210 139 L C 2.950 179.636 176.870 -0.306 0.000 1.092 139 L CA 1.171 55.958 54.840 -0.089 0.000 0.759 139 L CB -0.643 41.517 42.059 0.167 0.000 0.903 139 L HN 0.247 nan 8.230 nan 0.000 0.435 140 A N 0.569 122.935 122.820 -0.757 0.000 2.021 140 A HA -0.017 4.306 4.320 0.004 0.000 0.216 140 A C 2.196 179.470 177.584 -0.517 0.000 1.163 140 A CA 0.709 52.103 52.037 -1.073 0.000 0.676 140 A CB -0.436 17.376 19.000 -1.979 0.000 0.818 140 A HN 0.509 nan 8.150 nan 0.000 0.453 141 I N -2.439 117.896 120.570 -0.391 0.000 2.439 141 I HA 0.044 4.217 4.170 0.004 0.000 0.251 141 I C 0.737 176.750 176.117 -0.173 0.000 1.139 141 I CA 1.035 62.169 61.300 -0.277 0.000 1.438 141 I CB -0.269 37.580 38.000 -0.251 0.000 1.085 141 I HN 0.336 nan 8.210 nan 0.000 0.427 142 S N -1.124 114.493 115.700 -0.138 0.000 2.611 142 S HA 0.322 4.795 4.470 0.004 0.000 0.270 142 S C 0.256 174.824 174.600 -0.053 0.000 1.131 142 S CA -0.215 57.938 58.200 -0.079 0.000 0.826 142 S CB 1.369 64.529 63.200 -0.066 0.000 1.095 142 S HN 0.083 nan 8.310 nan 0.000 0.461 143 S N 1.165 116.846 115.700 -0.031 0.000 2.368 143 S HA -0.117 4.355 4.470 0.004 0.000 0.225 143 S C 2.236 176.819 174.600 -0.027 0.000 1.030 143 S CA 2.109 60.295 58.200 -0.024 0.000 0.999 143 S CB -0.998 62.187 63.200 -0.024 0.000 0.844 143 S HN 1.070 nan 8.310 nan 0.000 0.459 144 T N 1.102 115.639 114.554 -0.029 0.000 2.746 144 T HA 0.017 4.369 4.350 0.004 0.000 0.267 144 T C 1.914 176.599 174.700 -0.024 0.000 1.039 144 T CA 1.153 63.239 62.100 -0.024 0.000 1.142 144 T CB -0.561 68.294 68.868 -0.022 0.000 0.866 144 T HN 0.354 nan 8.240 nan 0.000 0.444 145 A N 2.121 124.918 122.820 -0.039 0.000 1.897 145 A HA 0.049 4.372 4.320 0.004 0.000 0.215 145 A C 2.361 179.922 177.584 -0.039 0.000 1.181 145 A CA 1.854 53.859 52.037 -0.053 0.000 0.620 145 A CB -0.718 18.232 19.000 -0.084 0.000 0.821 145 A HN 0.629 nan 8.150 nan 0.000 0.443 146 K N -0.173 120.219 120.400 -0.013 0.000 2.032 146 K HA -0.203 4.120 4.320 0.004 0.000 0.209 146 K C 1.764 178.451 176.600 0.146 0.000 1.048 146 K CA 1.805 58.135 56.287 0.071 0.000 0.927 146 K CB -0.154 32.398 32.500 0.086 0.000 0.712 146 K HN 0.330 nan 8.250 nan 0.000 0.441 147 E N 0.263 120.494 120.200 0.052 0.000 2.153 147 E HA -0.151 4.201 4.350 0.004 0.000 0.194 147 E C 1.973 178.620 176.600 0.077 0.000 0.988 147 E CA 1.116 57.545 56.400 0.049 0.000 0.811 147 E CB -0.249 29.441 29.700 -0.016 0.000 0.746 147 E HN 0.497 nan 8.360 nan 0.000 0.466 148 A N 0.978 123.812 122.820 0.024 0.000 1.902 148 A HA -0.142 4.181 4.320 0.004 0.000 0.217 148 A C 2.606 180.156 177.584 -0.056 0.000 1.181 148 A CA 1.445 53.478 52.037 -0.008 0.000 0.623 148 A CB -0.641 18.342 19.000 -0.028 0.000 0.818 148 A HN 0.142 nan 8.150 nan 0.000 0.443 149 V N -1.554 118.292 119.914 -0.113 0.000 2.343 149 V HA -0.293 3.829 4.120 0.004 0.000 0.247 149 V C 2.332 178.173 176.094 -0.422 0.000 1.051 149 V CA 1.973 64.050 62.300 -0.372 0.000 1.036 149 V CB -1.120 30.420 31.823 -0.471 0.000 0.654 149 V HN 0.659 nan 8.190 nan 0.000 0.451 150 Y N 0.542 120.720 120.300 -0.203 0.000 2.165 150 Y HA -0.269 4.283 4.550 0.004 0.000 0.286 150 Y C 2.640 178.543 175.900 0.004 0.000 1.155 150 Y CA 2.291 60.390 58.100 -0.002 0.000 1.164 150 Y CB -0.209 38.336 38.460 0.141 0.000 0.978 150 Y HN 0.147 nan 8.280 nan 0.000 0.513 151 K N 0.171 120.653 120.400 0.137 0.000 2.026 151 K HA -0.187 4.135 4.320 0.004 0.000 0.208 151 K C 2.280 178.899 176.600 0.031 0.000 1.048 151 K CA 1.209 57.552 56.287 0.093 0.000 0.929 151 K CB -0.323 32.218 32.500 0.068 0.000 0.713 151 K HN 0.254 nan 8.250 nan 0.000 0.439 152 A N 0.525 123.331 122.820 -0.024 0.000 1.933 152 A HA -0.117 4.206 4.320 0.004 0.000 0.218 152 A C 1.887 179.499 177.584 0.047 0.000 1.175 152 A CA 1.111 53.145 52.037 -0.006 0.000 0.628 152 A CB -0.621 18.361 19.000 -0.029 0.000 0.814 152 A HN 0.341 nan 8.150 nan 0.000 0.444 153 F N 0.257 119.945 119.950 -0.436 0.000 2.259 153 F HA -0.021 4.509 4.527 0.004 0.000 0.298 153 F C 2.293 177.736 175.800 -0.596 0.000 1.088 153 F CA 1.033 58.567 58.000 -0.776 0.000 1.358 153 F CB -0.882 37.157 39.000 -1.602 0.000 1.040 153 F HN 0.361 nan 8.300 nan 0.000 0.505 154 E N 0.164 120.300 120.200 -0.106 0.000 2.077 154 E HA -0.198 4.154 4.350 0.004 0.000 0.193 154 E C 2.250 178.911 176.600 0.101 0.000 0.989 154 E CA 1.410 57.930 56.400 0.200 0.000 0.800 154 E CB -0.238 29.624 29.700 0.270 0.000 0.746 154 E HN 0.350 nan 8.360 nan 0.000 0.452 155 I N 0.877 121.473 120.570 0.045 0.000 2.500 155 I HA -0.071 4.102 4.170 0.004 0.000 0.252 155 I C 1.115 177.228 176.117 -0.007 0.000 1.142 155 I CA -0.168 61.146 61.300 0.023 0.000 1.451 155 I CB -0.059 37.949 38.000 0.013 0.000 1.093 155 I HN -0.030 nan 8.210 nan 0.000 0.430 156 A N 0.633 123.430 122.820 -0.038 0.000 2.407 156 A HA 0.233 4.556 4.320 0.004 0.000 0.248 156 A C 1.415 178.961 177.584 -0.063 0.000 1.082 156 A CA 0.276 52.268 52.037 -0.075 0.000 0.785 156 A CB 0.314 19.235 19.000 -0.131 0.000 1.020 156 A HN 0.354 nan 8.150 nan 0.000 0.489 157 S N 1.812 117.484 115.700 -0.048 0.000 2.404 157 S HA 0.018 4.490 4.470 0.004 0.000 0.223 157 S C 0.477 175.062 174.600 -0.025 0.000 1.040 157 S CA 0.743 58.932 58.200 -0.018 0.000 0.957 157 S CB -0.306 62.894 63.200 -0.000 0.000 0.826 157 S HN 0.740 nan 8.310 nan 0.000 0.491 158 N N 0.784 119.458 118.700 -0.044 0.000 2.354 158 N HA 0.570 5.312 4.740 0.004 0.000 0.287 158 N C -1.273 174.163 175.510 -0.122 0.000 1.016 158 N CA -0.611 52.418 53.050 -0.036 0.000 0.871 158 N CB 1.682 40.212 38.487 0.072 0.000 1.299 158 N HN 0.187 nan 8.380 nan 0.000 0.482 159 R N 0.736 121.104 120.500 -0.220 0.000 2.670 159 R HA 0.676 5.018 4.340 0.004 0.000 0.289 159 R C -0.976 175.235 176.300 -0.148 0.000 0.965 159 R CA -0.872 54.962 56.100 -0.443 0.000 0.899 159 R CB 2.073 31.711 30.300 -1.104 0.000 1.173 159 R HN 0.354 nan 8.270 nan 0.000 0.456 160 S N 2.301 118.006 115.700 0.009 0.000 2.526 160 S HA 0.688 5.160 4.470 0.004 0.000 0.293 160 S C -1.665 173.117 174.600 0.302 0.000 1.092 160 S CA -0.609 57.759 58.200 0.280 0.000 0.980 160 S CB 0.805 64.251 63.200 0.409 0.000 1.048 160 S HN 0.496 nan 8.310 nan 0.000 0.483 161 F N 3.482 123.485 119.950 0.088 0.000 2.588 161 F HA 0.398 4.928 4.527 0.004 0.000 0.318 161 F C -1.132 174.657 175.800 -0.018 0.000 1.155 161 F CA -0.636 57.339 58.000 -0.042 0.000 0.967 161 F CB 1.453 40.483 39.000 0.050 0.000 1.236 161 F HN 0.535 nan 8.300 nan 0.000 0.455 162 D N 3.828 123.791 120.400 -0.727 0.000 2.280 162 D HA 0.154 4.796 4.640 0.004 0.000 0.236 162 D C 1.111 176.939 176.300 -0.787 0.000 1.082 162 D CA 0.067 53.794 54.000 -0.454 0.000 0.834 162 D CB 2.093 42.789 40.800 -0.174 0.000 1.100 162 D HN 0.754 nan 8.370 nan 0.000 0.486 163 T N 1.485 115.824 114.554 -0.358 0.000 2.720 163 T HA -0.198 4.154 4.350 0.004 0.000 0.268 163 T C 1.048 175.696 174.700 -0.087 0.000 1.037 163 T CA 0.283 62.302 62.100 -0.135 0.000 1.144 163 T CB -0.248 68.669 68.868 0.082 0.000 0.864 163 T HN 0.529 nan 8.240 nan 0.000 0.444 164 N N 1.548 120.208 118.700 -0.066 0.000 2.698 164 N HA -0.120 4.623 4.740 0.004 0.000 0.258 164 N C -0.747 174.801 175.510 0.062 0.000 0.978 164 N CA 0.297 53.335 53.050 -0.020 0.000 0.777 164 N CB -1.696 36.738 38.487 -0.090 0.000 0.907 164 N HN 0.664 nan 8.380 nan 0.000 0.543 165 I N 1.103 121.761 120.570 0.146 0.000 2.533 165 I HA -0.021 4.152 4.170 0.004 0.000 0.284 165 I C 0.828 177.076 176.117 0.218 0.000 1.109 165 I CA 0.226 61.688 61.300 0.270 0.000 1.412 165 I CB 0.469 38.620 38.000 0.250 0.000 1.396 165 I HN -0.136 nan 8.210 nan 0.000 0.543 166 R N 7.413 128.070 120.500 0.261 0.000 2.337 166 R HA 0.330 4.672 4.340 0.004 0.000 0.319 166 R C 0.425 176.894 176.300 0.282 0.000 0.954 166 R CA -0.605 55.609 56.100 0.191 0.000 0.840 166 R CB 1.264 31.604 30.300 0.067 0.000 1.164 166 R HN 0.706 nan 8.270 nan 0.000 0.472 167 L N 1.774 123.138 121.223 0.236 0.000 2.376 167 L HA -0.042 4.301 4.340 0.004 0.000 0.219 167 L C 1.718 178.707 176.870 0.199 0.000 1.133 167 L CA 1.211 56.184 54.840 0.223 0.000 0.816 167 L CB -0.061 42.084 42.059 0.143 0.000 0.933 167 L HN 0.394 nan 8.230 nan 0.000 0.449 168 K N 0.008 120.522 120.400 0.190 0.000 2.365 168 K HA -0.029 4.293 4.320 0.004 0.000 0.199 168 K C 1.801 178.479 176.600 0.130 0.000 1.045 168 K CA 0.775 57.171 56.287 0.181 0.000 0.962 168 K CB 0.178 32.837 32.500 0.265 0.000 0.759 168 K HN 0.345 nan 8.250 nan 0.000 0.469 169 L N -0.638 120.634 121.223 0.081 0.000 2.408 169 L HA 0.119 4.461 4.340 0.004 0.000 0.215 169 L C 0.115 177.013 176.870 0.046 0.000 1.081 169 L CA -0.249 54.538 54.840 -0.090 0.000 0.840 169 L CB 0.164 41.998 42.059 -0.375 0.000 1.002 169 L HN 0.200 nan 8.230 nan 0.000 0.468 170 W N -1.442 119.857 121.300 -0.001 0.000 2.989 170 W HA 0.472 5.134 4.660 0.004 0.000 0.344 170 W C -0.512 176.016 176.519 0.016 0.000 1.233 170 W CA -2.043 55.304 57.345 0.004 0.000 1.187 170 W CB -0.263 29.198 29.460 0.002 0.000 1.443 170 W HN -0.111 nan 8.180 nan 0.000 0.573 171 S N 0.577 116.369 115.700 0.152 0.000 2.614 171 S HA 0.551 5.023 4.470 0.004 0.000 0.265 171 S C 1.150 175.657 174.600 -0.156 0.000 1.303 171 S CA 0.192 58.398 58.200 0.010 0.000 1.000 171 S CB 1.400 64.600 63.200 0.001 0.000 0.935 171 S HN 1.414 nan 8.310 nan 0.000 0.551 172 A N 1.578 124.338 122.820 -0.099 0.000 1.917 172 A HA -0.153 4.169 4.320 0.004 0.000 0.219 172 A C 2.245 179.710 177.584 -0.199 0.000 1.182 172 A CA 1.657 53.613 52.037 -0.134 0.000 0.633 172 A CB -0.921 18.046 19.000 -0.056 0.000 0.819 172 A HN 0.953 nan 8.150 nan 0.000 0.448 173 E N 0.091 120.199 120.200 -0.154 0.000 2.107 173 E HA -0.206 4.146 4.350 0.004 0.000 0.191 173 E C 1.810 178.284 176.600 -0.211 0.000 0.982 173 E CA 1.262 57.575 56.400 -0.145 0.000 0.809 173 E CB -0.634 29.015 29.700 -0.085 0.000 0.756 173 E HN 0.836 nan 8.360 nan 0.000 0.459 174 E N 1.286 121.331 120.200 -0.259 0.000 2.072 174 E HA -0.118 4.235 4.350 0.004 0.000 0.191 174 E C 2.099 178.261 176.600 -0.730 0.000 0.985 174 E CA 1.117 57.319 56.400 -0.330 0.000 0.801 174 E CB -0.066 29.537 29.700 -0.161 0.000 0.750 174 E HN 0.262 nan 8.360 nan 0.000 0.452 175 A N 1.792 123.915 122.820 -1.162 0.000 1.858 175 A HA -0.254 4.069 4.320 0.004 0.000 0.216 175 A C 2.124 179.341 177.584 -0.612 0.000 1.190 175 A CA 1.937 53.066 52.037 -1.514 0.000 0.617 175 A CB -0.626 17.677 19.000 -1.162 0.000 0.827 175 A HN 0.253 nan 8.150 nan 0.000 0.443 176 K N -0.499 119.685 120.400 -0.360 0.000 2.020 176 K HA -0.243 4.079 4.320 0.004 0.000 0.212 176 K C 2.358 178.862 176.600 -0.161 0.000 1.050 176 K CA 1.773 57.953 56.287 -0.178 0.000 0.929 176 K CB -0.317 32.110 32.500 -0.122 0.000 0.714 176 K HN 0.395 nan 8.250 nan 0.000 0.443 177 R N 0.304 120.696 120.500 -0.179 0.000 2.094 177 R HA -0.162 4.181 4.340 0.004 0.000 0.239 177 R C 2.034 178.278 176.300 -0.092 0.000 1.137 177 R CA 1.980 58.009 56.100 -0.118 0.000 0.943 177 R CB -0.107 30.130 30.300 -0.106 0.000 0.850 177 R HN 0.325 nan 8.270 nan 0.000 0.433 178 E N 0.149 120.271 120.200 -0.131 0.000 2.112 178 E HA -0.097 4.255 4.350 0.004 0.000 0.190 178 E C 2.096 178.714 176.600 0.031 0.000 0.979 178 E CA 0.800 57.206 56.400 0.010 0.000 0.814 178 E CB -0.068 29.713 29.700 0.135 0.000 0.762 178 E HN 0.439 nan 8.360 nan 0.000 0.460 179 I N 0.819 121.373 120.570 -0.027 0.000 2.286 179 I HA -0.226 3.946 4.170 0.004 0.000 0.245 179 I C 2.422 178.468 176.117 -0.119 0.000 1.104 179 I CA 0.701 61.984 61.300 -0.028 0.000 1.397 179 I CB -0.178 37.876 38.000 0.091 0.000 1.072 179 I HN 0.023 nan 8.210 nan 0.000 0.417 180 L N 0.653 121.812 121.223 -0.105 0.000 2.083 180 L HA -0.248 4.095 4.340 0.004 0.000 0.209 180 L C 2.625 179.406 176.870 -0.149 0.000 1.083 180 L CA 1.431 56.172 54.840 -0.166 0.000 0.752 180 L CB -0.554 41.442 42.059 -0.106 0.000 0.899 180 L HN 0.250 nan 8.230 nan 0.000 0.433 181 K N 0.385 120.746 120.400 -0.065 0.000 2.057 181 K HA -0.238 4.084 4.320 0.004 0.000 0.207 181 K C 2.180 178.769 176.600 -0.019 0.000 1.049 181 K CA 1.369 57.651 56.287 -0.007 0.000 0.931 181 K CB -0.071 32.465 32.500 0.061 0.000 0.714 181 K HN 0.090 nan 8.250 nan 0.000 0.440 182 L N 1.433 122.618 121.223 -0.063 0.000 2.017 182 L HA -0.146 4.196 4.340 0.004 0.000 0.208 182 L C 2.033 178.824 176.870 -0.131 0.000 1.073 182 L CA 1.476 56.225 54.840 -0.153 0.000 0.745 182 L CB -0.269 41.588 42.059 -0.337 0.000 0.894 182 L HN 0.214 nan 8.230 nan 0.000 0.432 183 L N -1.392 119.694 121.223 -0.228 0.000 2.083 183 L HA -0.176 4.167 4.340 0.004 0.000 0.209 183 L C 2.420 179.258 176.870 -0.053 0.000 1.083 183 L CA 1.300 55.996 54.840 -0.241 0.000 0.752 183 L CB -0.791 40.883 42.059 -0.641 0.000 0.899 183 L HN 0.253 nan 8.230 nan 0.000 0.433 184 S N -0.379 115.278 115.700 -0.072 0.000 2.423 184 S HA -0.176 4.297 4.470 0.004 0.000 0.231 184 S C 1.965 176.552 174.600 -0.022 0.000 1.014 184 S CA 1.209 59.460 58.200 0.085 0.000 0.965 184 S CB -0.024 63.209 63.200 0.056 0.000 0.785 184 S HN 0.340 nan 8.310 nan 0.000 0.495 185 K N 0.025 120.314 120.400 -0.185 0.000 2.137 185 K HA 0.109 4.431 4.320 0.004 0.000 0.202 185 K C -0.614 175.623 176.600 -0.605 0.000 1.052 185 K CA 0.661 56.654 56.287 -0.491 0.000 0.961 185 K CB 0.187 32.210 32.500 -0.795 0.000 0.741 185 K HN 0.250 nan 8.250 nan 0.000 0.452 186 F N 1.180 121.144 119.950 0.024 0.000 2.496 186 F HA 0.212 4.742 4.527 0.004 0.000 0.341 186 F C -0.122 175.689 175.800 0.019 0.000 1.134 186 F CA -1.260 56.742 58.000 0.004 0.000 0.968 186 F CB 1.217 40.197 39.000 -0.033 0.000 1.205 186 F HN 0.044 nan 8.300 nan 0.000 0.436 187 H N 5.073 124.224 119.070 0.136 0.000 2.886 187 H HA 0.304 4.863 4.556 0.004 0.000 0.329 187 H C -0.906 174.433 175.328 0.019 0.000 1.044 187 H CA 0.140 56.240 56.048 0.087 0.000 1.456 187 H CB 0.767 30.559 29.762 0.051 0.000 1.464 187 H HN 0.624 nan 8.280 nan 0.000 0.573 188 L N 5.248 126.147 121.223 -0.539 0.000 2.334 188 L HA 0.207 4.550 4.340 0.004 0.000 0.275 188 L C 1.696 178.244 176.870 -0.537 0.000 1.036 188 L CA -0.612 53.980 54.840 -0.414 0.000 0.807 188 L CB 1.652 43.604 42.059 -0.177 0.000 1.231 188 L HN 0.605 nan 8.230 nan 0.000 0.438 189 K N 1.931 122.139 120.400 -0.320 0.000 2.062 189 K HA 0.081 4.404 4.320 0.004 0.000 0.205 189 K C -0.278 175.991 176.600 -0.551 0.000 1.051 189 K CA 1.176 57.214 56.287 -0.415 0.000 0.941 189 K CB 0.245 32.521 32.500 -0.374 0.000 0.719 189 K HN 0.388 nan 8.250 nan 0.000 0.440 190 F N 0.747 120.667 119.950 -0.049 0.000 2.518 190 F HA 0.332 4.862 4.527 0.004 0.000 0.323 190 F C -0.825 175.001 175.800 0.045 0.000 1.129 190 F CA -1.270 56.745 58.000 0.024 0.000 0.920 190 F CB 1.701 40.750 39.000 0.082 0.000 1.160 190 F HN -0.176 nan 8.300 nan 0.000 0.440 191 L N 5.207 126.554 121.223 0.207 0.000 2.305 191 L HA 0.660 5.003 4.340 0.004 0.000 0.284 191 L C -1.024 175.910 176.870 0.108 0.000 1.013 191 L CA -0.383 54.528 54.840 0.117 0.000 0.819 191 L CB 0.939 42.970 42.059 -0.046 0.000 1.227 191 L HN 0.488 nan 8.230 nan 0.000 0.417 192 I N 5.073 125.702 120.570 0.099 0.000 2.362 192 I HA 0.566 4.738 4.170 0.004 0.000 0.289 192 I C 0.182 176.306 176.117 0.012 0.000 0.994 192 I CA -0.015 61.332 61.300 0.077 0.000 1.158 192 I CB 1.744 39.843 38.000 0.163 0.000 1.315 192 I HN 0.684 nan 8.210 nan 0.000 0.451 193 T N 3.526 118.084 114.554 0.007 0.000 2.626 193 T HA 0.552 4.905 4.350 0.004 0.000 0.299 193 T C -2.074 172.661 174.700 0.057 0.000 1.181 193 T CA -0.403 61.698 62.100 0.001 0.000 1.053 193 T CB 1.568 70.373 68.868 -0.105 0.000 1.566 193 T HN 0.759 nan 8.240 nan 0.000 0.486 194 D N -1.374 119.078 120.400 0.087 0.000 2.759 194 D HA 0.386 5.029 4.640 0.004 0.000 0.321 194 D C 0.652 177.032 176.300 0.133 0.000 1.267 194 D CA -0.335 53.729 54.000 0.106 0.000 0.933 194 D CB 0.226 41.077 40.800 0.086 0.000 1.431 194 D HN 0.349 nan 8.370 nan 0.000 0.504 195 T N -0.774 113.850 114.554 0.116 0.000 2.867 195 T HA -0.082 4.270 4.350 0.004 0.000 0.268 195 T C 0.815 175.572 174.700 0.094 0.000 1.057 195 T CA 1.469 63.633 62.100 0.106 0.000 1.136 195 T CB -0.383 68.536 68.868 0.084 0.000 0.874 195 T HN 0.357 nan 8.240 nan 0.000 0.466 196 D N 1.187 121.639 120.400 0.088 0.000 2.097 196 D HA -0.082 4.561 4.640 0.004 0.000 0.197 196 D C 1.769 178.125 176.300 0.094 0.000 0.984 196 D CA 1.085 55.133 54.000 0.080 0.000 0.826 196 D CB -0.253 40.592 40.800 0.075 0.000 0.973 196 D HN 0.318 nan 8.370 nan 0.000 0.460 197 D N 0.255 120.724 120.400 0.115 0.000 2.178 197 D HA -0.046 4.597 4.640 0.004 0.000 0.202 197 D C 2.136 178.548 176.300 0.188 0.000 0.974 197 D CA 0.538 54.621 54.000 0.138 0.000 0.841 197 D CB -0.205 40.678 40.800 0.139 0.000 0.953 197 D HN -0.033 nan 8.370 nan 0.000 0.478 198 S N 0.168 116.001 115.700 0.222 0.000 2.368 198 S HA -0.154 4.319 4.470 0.004 0.000 0.225 198 S C 1.789 176.448 174.600 0.099 0.000 1.030 198 S CA 0.844 59.191 58.200 0.246 0.000 0.999 198 S CB -0.041 63.300 63.200 0.235 0.000 0.844 198 S HN 0.236 nan 8.310 nan 0.000 0.459 199 K N 0.876 121.321 120.400 0.076 0.000 2.063 199 K HA -0.072 4.251 4.320 0.004 0.000 0.208 199 K C 1.993 178.608 176.600 0.025 0.000 1.048 199 K CA 1.254 57.563 56.287 0.037 0.000 0.928 199 K CB -0.285 32.237 32.500 0.037 0.000 0.713 199 K HN 0.342 nan 8.250 nan 0.000 0.442 200 I N 0.613 121.208 120.570 0.042 0.000 2.202 200 I HA -0.270 3.902 4.170 0.004 0.000 0.242 200 I C 2.209 178.329 176.117 0.006 0.000 1.091 200 I CA 1.120 62.431 61.300 0.018 0.000 1.368 200 I CB -0.128 37.885 38.000 0.021 0.000 1.058 200 I HN 0.127 nan 8.210 nan 0.000 0.410 201 I N 0.045 120.645 120.570 0.049 0.000 2.406 201 I HA -0.200 3.973 4.170 0.004 0.000 0.249 201 I C 1.822 177.926 176.117 -0.022 0.000 1.122 201 I CA 1.330 62.658 61.300 0.047 0.000 1.431 201 I CB 0.044 38.165 38.000 0.201 0.000 1.087 201 I HN 0.177 nan 8.210 nan 0.000 0.424 202 L N -0.829 120.360 121.223 -0.057 0.000 2.878 202 L HA 0.422 4.764 4.340 0.004 0.000 0.253 202 L C 1.413 178.235 176.870 -0.079 0.000 1.135 202 L CA 0.341 55.108 54.840 -0.121 0.000 0.943 202 L CB 0.346 42.245 42.059 -0.268 0.000 1.307 202 L HN 0.290 nan 8.230 nan 0.000 0.545 203 G N 1.405 110.177 108.800 -0.046 0.000 2.160 203 G HA2 -0.298 3.664 3.960 0.004 0.000 0.251 203 G HA3 -0.298 3.664 3.960 0.004 0.000 0.251 203 G C -0.081 174.798 174.900 -0.035 0.000 1.008 203 G CA 0.518 45.598 45.100 -0.033 0.000 0.724 203 G HN 0.352 nan 8.290 nan 0.000 0.514 204 E N 0.167 120.342 120.200 -0.042 0.000 2.216 204 E HA 0.657 5.010 4.350 0.004 0.000 0.260 204 E C 0.892 177.487 176.600 -0.009 0.000 0.880 204 E CA -0.113 56.263 56.400 -0.040 0.000 0.765 204 E CB 1.101 30.755 29.700 -0.078 0.000 1.174 204 E HN 0.359 nan 8.360 nan 0.000 0.417 205 S N 2.023 117.725 115.700 0.004 0.000 2.524 205 S HA 0.106 4.578 4.470 0.004 0.000 0.215 205 S C 0.461 175.077 174.600 0.027 0.000 0.986 205 S CA -0.273 57.941 58.200 0.024 0.000 0.911 205 S CB -0.062 63.152 63.200 0.024 0.000 0.805 205 S HN 0.476 nan 8.310 nan 0.000 0.501 206 D N 3.157 123.564 120.400 0.012 0.000 2.371 206 D HA 0.288 4.931 4.640 0.004 0.000 0.256 206 D C -1.513 174.805 176.300 0.029 0.000 1.193 206 D CA -1.917 52.093 54.000 0.017 0.000 0.881 206 D CB 1.239 42.041 40.800 0.003 0.000 1.143 206 D HN -0.028 nan 8.370 nan 0.000 0.473 207 P HA -0.140 nan 4.420 nan 0.000 0.216 207 P C 0.515 177.834 177.300 0.031 0.000 1.153 207 P CA 1.001 64.171 63.100 0.117 0.000 0.858 207 P CB 0.229 32.053 31.700 0.206 0.000 0.789 208 D N -0.723 119.710 120.400 0.056 0.000 2.117 208 D HA -0.099 4.543 4.640 0.004 0.000 0.198 208 D C 1.867 178.097 176.300 -0.117 0.000 0.982 208 D CA 1.114 55.104 54.000 -0.017 0.000 0.828 208 D CB -0.404 40.450 40.800 0.090 0.000 0.967 208 D HN 0.215 nan 8.370 nan 0.000 0.464 209 K N 0.392 120.752 120.400 -0.067 0.000 2.103 209 K HA 0.065 4.388 4.320 0.004 0.000 0.204 209 K C 2.094 178.621 176.600 -0.122 0.000 1.052 209 K CA 0.872 57.111 56.287 -0.081 0.000 0.945 209 K CB 0.001 32.468 32.500 -0.055 0.000 0.722 209 K HN 0.017 nan 8.250 nan 0.000 0.443 210 A N 1.788 124.542 122.820 -0.111 0.000 1.877 210 A HA -0.132 4.190 4.320 0.004 0.000 0.216 210 A C 2.408 179.937 177.584 -0.093 0.000 1.186 210 A CA 1.889 53.845 52.037 -0.135 0.000 0.620 210 A CB -0.705 18.301 19.000 0.010 0.000 0.822 210 A HN 0.318 nan 8.150 nan 0.000 0.443 211 A N -0.136 122.581 122.820 -0.171 0.000 1.883 211 A HA -0.216 4.106 4.320 0.004 0.000 0.217 211 A C 2.127 179.616 177.584 -0.159 0.000 1.186 211 A CA 2.289 54.143 52.037 -0.304 0.000 0.624 211 A CB -0.506 17.731 19.000 -1.272 0.000 0.822 211 A HN 0.568 nan 8.150 nan 0.000 0.444 212 K N -0.360 119.935 120.400 -0.175 0.000 2.026 212 K HA -0.064 4.259 4.320 0.004 0.000 0.208 212 K C 2.126 178.681 176.600 -0.074 0.000 1.048 212 K CA 1.415 57.645 56.287 -0.094 0.000 0.929 212 K CB -0.395 32.057 32.500 -0.080 0.000 0.713 212 K HN 0.347 nan 8.250 nan 0.000 0.439 213 A N 0.193 122.941 122.820 -0.120 0.000 1.908 213 A HA -0.128 4.194 4.320 0.004 0.000 0.218 213 A C 2.007 179.552 177.584 -0.064 0.000 1.181 213 A CA 1.416 53.364 52.037 -0.149 0.000 0.627 213 A CB -0.868 17.979 19.000 -0.255 0.000 0.818 213 A HN 0.432 nan 8.150 nan 0.000 0.445 214 F N 0.928 120.921 119.950 0.073 0.000 2.407 214 F HA -0.130 4.399 4.527 0.004 0.000 0.299 214 F C 2.760 178.632 175.800 0.120 0.000 1.097 214 F CA 0.849 58.963 58.000 0.190 0.000 1.422 214 F CB 0.020 39.102 39.000 0.136 0.000 1.067 214 F HN 0.375 nan 8.300 nan 0.000 0.539 215 S N -0.530 115.275 115.700 0.175 0.000 2.442 215 S HA -0.203 4.270 4.470 0.004 0.000 0.236 215 S C 1.457 176.073 174.600 0.026 0.000 1.007 215 S CA 1.388 59.648 58.200 0.100 0.000 0.965 215 S CB -0.479 62.754 63.200 0.055 0.000 0.773 215 S HN 0.283 nan 8.310 nan 0.000 0.504 216 D N 1.198 121.518 120.400 -0.132 0.000 2.149 216 D HA -0.090 4.552 4.640 0.004 0.000 0.198 216 D C 1.307 177.465 176.300 -0.236 0.000 0.990 216 D CA 1.467 55.269 54.000 -0.331 0.000 0.839 216 D CB -0.354 39.994 40.800 -0.753 0.000 0.948 216 D HN 0.723 nan 8.370 nan 0.000 0.460 217 Y N -0.272 120.124 120.300 0.161 0.000 2.507 217 Y HA 0.477 5.030 4.550 0.004 0.000 0.263 217 Y C 0.944 176.845 175.900 0.003 0.000 1.093 217 Y CA -0.085 58.099 58.100 0.141 0.000 1.285 217 Y CB 0.557 39.096 38.460 0.132 0.000 1.115 217 Y HN -0.138 nan 8.280 nan 0.000 0.533 218 A N 0.199 123.108 122.820 0.148 0.000 2.454 218 A HA 0.421 4.744 4.320 0.004 0.000 0.302 218 A C 0.486 178.081 177.584 0.018 0.000 1.079 218 A CA -0.548 51.461 52.037 -0.047 0.000 0.731 218 A CB 1.690 20.708 19.000 0.030 0.000 1.299 218 A HN 0.224 nan 8.150 nan 0.000 0.413 219 E N 0.994 121.151 120.200 -0.072 0.000 2.102 219 E HA 0.144 4.496 4.350 0.004 0.000 0.190 219 E C -0.344 176.277 176.600 0.035 0.000 0.971 219 E CA 0.688 57.102 56.400 0.022 0.000 0.821 219 E CB 0.083 29.762 29.700 -0.035 0.000 0.777 219 E HN 0.670 nan 8.360 nan 0.000 0.460 220 I N 1.796 122.343 120.570 -0.038 0.000 2.436 220 I HA 0.326 4.498 4.170 0.004 0.000 0.289 220 I C -0.789 175.450 176.117 0.203 0.000 1.010 220 I CA -0.556 60.811 61.300 0.112 0.000 1.098 220 I CB 2.058 40.082 38.000 0.040 0.000 1.266 220 I HN 0.012 nan 8.210 nan 0.000 0.434 221 I N 6.754 127.490 120.570 0.275 0.000 2.389 221 I HA 0.353 4.525 4.170 0.004 0.000 0.288 221 I C -0.616 175.657 176.117 0.260 0.000 0.999 221 I CA -0.859 60.594 61.300 0.255 0.000 1.129 221 I CB 1.872 40.021 38.000 0.248 0.000 1.288 221 I HN 0.157 nan 8.210 nan 0.000 0.444 222 V N 7.141 127.129 119.914 0.124 0.000 2.333 222 V HA 0.300 4.422 4.120 0.004 0.000 0.274 222 V C 0.010 176.154 176.094 0.085 0.000 1.028 222 V CA -0.428 61.875 62.300 0.005 0.000 0.851 222 V CB 1.302 32.993 31.823 -0.220 0.000 1.000 222 V HN 0.634 nan 8.190 nan 0.000 0.456 223 M N 6.462 126.160 119.600 0.164 0.000 2.103 223 M HA 0.418 4.900 4.480 0.004 0.000 0.350 223 M C -0.137 176.240 176.300 0.128 0.000 1.100 223 M CA -0.250 55.168 55.300 0.196 0.000 1.042 223 M CB 0.116 32.938 32.600 0.370 0.000 1.368 223 M HN 0.452 nan 8.290 nan 0.000 0.404 224 K N 3.706 124.157 120.400 0.085 0.000 2.326 224 K HA 0.272 4.594 4.320 0.004 0.000 0.275 224 K C 0.116 176.767 176.600 0.086 0.000 1.018 224 K CA -0.005 56.322 56.287 0.067 0.000 0.962 224 K CB 0.832 33.360 32.500 0.047 0.000 0.953 224 K HN 0.741 nan 8.250 nan 0.000 0.475 225 L N 1.625 122.899 121.223 0.085 0.000 2.906 225 L HA 0.211 4.553 4.340 0.004 0.000 0.255 225 L C 0.892 177.805 176.870 0.072 0.000 1.166 225 L CA -0.141 54.752 54.840 0.087 0.000 0.977 225 L CB 0.212 42.337 42.059 0.109 0.000 1.313 225 L HN 1.088 nan 8.230 nan 0.000 0.549 226 G N 1.039 109.878 108.800 0.065 0.000 2.484 226 G HA2 -0.235 3.727 3.960 0.004 0.000 0.225 226 G HA3 -0.235 3.727 3.960 0.004 0.000 0.225 226 G C -2.019 172.915 174.900 0.058 0.000 1.250 226 G CA -0.220 44.915 45.100 0.059 0.000 0.926 226 G HN 0.060 nan 8.290 nan 0.000 0.581 227 P HA -0.033 nan 4.420 nan 0.000 0.217 227 P C 1.725 179.059 177.300 0.058 0.000 1.148 227 P CA 1.820 64.954 63.100 0.056 0.000 0.834 227 P CB -0.088 31.642 31.700 0.049 0.000 0.783 228 K N -1.443 119.000 120.400 0.072 0.000 2.280 228 K HA 0.081 4.404 4.320 0.004 0.000 0.202 228 K C 1.334 178.012 176.600 0.130 0.000 1.047 228 K CA 0.912 57.266 56.287 0.111 0.000 0.942 228 K CB -0.315 32.260 32.500 0.125 0.000 0.739 228 K HN 0.277 nan 8.250 nan 0.000 0.457 229 G N 0.035 108.881 108.800 0.078 0.000 2.395 229 G HA2 0.136 4.099 3.960 0.004 0.000 0.201 229 G HA3 0.136 4.099 3.960 0.004 0.000 0.201 229 G C -1.483 173.444 174.900 0.046 0.000 1.206 229 G CA -0.457 44.646 45.100 0.005 0.000 1.210 229 G HN 0.427 nan 8.290 nan 0.000 0.557 230 A N -1.124 121.698 122.820 0.004 0.000 2.610 230 A HA 0.836 5.159 4.320 0.004 0.000 0.291 230 A C -1.196 176.405 177.584 0.028 0.000 1.086 230 A CA -0.222 51.832 52.037 0.029 0.000 0.677 230 A CB 1.194 20.175 19.000 -0.031 0.000 1.278 230 A HN 1.456 nan 8.150 nan 0.000 0.414 231 I N 0.734 121.328 120.570 0.040 0.000 2.465 231 I HA 0.522 4.694 4.170 0.004 0.000 0.291 231 I C -0.560 175.491 176.117 -0.110 0.000 1.014 231 I CA -1.066 60.197 61.300 -0.061 0.000 1.093 231 I CB 1.940 39.884 38.000 -0.094 0.000 1.267 231 I HN 0.424 nan 8.210 nan 0.000 0.431 232 V N 7.510 127.360 119.914 -0.107 0.000 2.427 232 V HA 0.446 4.569 4.120 0.004 0.000 0.286 232 V C -1.253 174.840 176.094 -0.002 0.000 1.034 232 V CA -0.246 62.055 62.300 0.002 0.000 0.893 232 V CB 1.248 33.105 31.823 0.057 0.000 0.982 232 V HN 0.508 nan 8.190 nan 0.000 0.452 233 Y N 7.982 128.454 120.300 0.287 0.000 2.328 233 Y HA 0.704 5.256 4.550 0.004 0.000 0.337 233 Y C -0.395 175.727 175.900 0.370 0.000 0.966 233 Y CA -0.581 57.690 58.100 0.284 0.000 1.136 233 Y CB 1.519 40.085 38.460 0.177 0.000 1.170 233 Y HN 0.752 nan 8.280 nan 0.000 0.470 234 Y N -0.277 120.166 120.300 0.238 0.000 2.480 234 Y HA 0.454 5.007 4.550 0.004 0.000 0.329 234 Y C -0.412 175.575 175.900 0.144 0.000 1.127 234 Y CA -2.706 55.501 58.100 0.178 0.000 1.037 234 Y CB 1.189 39.758 38.460 0.181 0.000 1.320 234 Y HN 0.613 nan 8.280 nan 0.000 0.446 235 D N 2.745 123.178 120.400 0.054 0.000 2.708 235 D HA -0.111 4.531 4.640 0.004 0.000 0.236 235 D C 1.327 177.574 176.300 -0.089 0.000 1.146 235 D CA 2.606 56.589 54.000 -0.028 0.000 0.662 235 D CB -1.111 39.675 40.800 -0.023 0.000 1.059 235 D HN 1.960 nan 8.370 nan 0.000 0.428 236 G N -0.470 108.312 108.800 -0.031 0.000 2.196 236 G HA2 -0.394 3.569 3.960 0.004 0.000 0.268 236 G HA3 -0.394 3.569 3.960 0.004 0.000 0.268 236 G C 0.436 175.304 174.900 -0.053 0.000 0.975 236 G CA 1.009 46.099 45.100 -0.016 0.000 0.648 236 G HN 0.658 nan 8.290 nan 0.000 0.538 237 K N 0.035 120.321 120.400 -0.189 0.000 2.123 237 K HA 0.619 4.941 4.320 0.004 0.000 0.248 237 K C 0.189 176.692 176.600 -0.162 0.000 0.969 237 K CA -0.574 55.564 56.287 -0.248 0.000 0.882 237 K CB 1.445 33.635 32.500 -0.517 0.000 1.080 237 K HN 0.413 nan 8.250 nan 0.000 0.441 238 K N 0.474 120.842 120.400 -0.053 0.000 2.435 238 K HA 0.406 4.729 4.320 0.004 0.000 0.251 238 K C -1.800 174.862 176.600 0.105 0.000 0.954 238 K CA -0.916 55.328 56.287 -0.073 0.000 0.820 238 K CB 1.552 33.947 32.500 -0.175 0.000 1.292 238 K HN 0.572 nan 8.250 nan 0.000 0.436 239 Y N 2.259 122.532 120.300 -0.045 0.000 2.315 239 Y HA 0.279 4.831 4.550 0.004 0.000 0.324 239 Y C -2.095 173.835 175.900 0.050 0.000 1.062 239 Y CA -1.138 56.999 58.100 0.061 0.000 1.159 239 Y CB 1.228 39.788 38.460 0.167 0.000 1.145 239 Y HN 0.734 nan 8.280 nan 0.000 0.442 240 Y N 4.978 124.891 120.300 -0.646 0.000 2.336 240 Y HA 0.528 5.080 4.550 0.004 0.000 0.335 240 Y C -0.339 175.025 175.900 -0.894 0.000 1.046 240 Y CA 0.162 57.909 58.100 -0.588 0.000 1.198 240 Y CB 0.952 39.226 38.460 -0.309 0.000 1.182 240 Y HN 0.606 nan 8.280 nan 0.000 0.502 241 S N 5.128 120.187 115.700 -1.068 0.000 2.640 241 S HA 0.347 4.820 4.470 0.004 0.000 0.320 241 S C -0.904 173.125 174.600 -0.952 0.000 1.097 241 S CA -0.833 56.856 58.200 -0.851 0.000 1.092 241 S CB 0.090 63.105 63.200 -0.308 0.000 0.988 241 S HN 0.830 nan 8.310 nan 0.000 0.470 242 S N 3.673 118.752 115.700 -1.036 0.000 2.585 242 S HA 0.635 5.107 4.470 0.004 0.000 0.273 242 S C 0.861 175.199 174.600 -0.437 0.000 1.339 242 S CA -0.493 57.276 58.200 -0.717 0.000 1.028 242 S CB 0.880 63.811 63.200 -0.448 0.000 0.906 242 S HN 0.805 nan 8.310 nan 0.000 0.528 243 G N 0.187 108.841 108.800 -0.244 0.000 2.621 243 G HA2 0.492 4.455 3.960 0.004 0.000 0.271 243 G HA3 0.492 4.455 3.960 0.004 0.000 0.271 243 G C -1.304 173.423 174.900 -0.288 0.000 1.236 243 G CA -0.695 44.319 45.100 -0.144 0.000 0.958 243 G HN 0.672 nan 8.290 nan 0.000 0.512 244 Y N -1.530 118.802 120.300 0.053 0.000 2.468 244 Y HA 0.420 4.972 4.550 0.004 0.000 0.342 244 Y C 0.327 176.267 175.900 0.067 0.000 1.021 244 Y CA -0.771 57.380 58.100 0.086 0.000 1.079 244 Y CB 2.244 40.809 38.460 0.176 0.000 1.226 244 Y HN 0.436 nan 8.280 nan 0.000 0.460 245 Q N 2.873 122.790 119.800 0.195 0.000 2.307 245 Q HA 0.541 4.883 4.340 0.004 0.000 0.259 245 Q C -1.313 174.767 176.000 0.133 0.000 0.998 245 Q CA -0.347 55.531 55.803 0.126 0.000 0.923 245 Q CB 0.449 29.235 28.738 0.080 0.000 1.196 245 Q HN 0.559 nan 8.270 nan 0.000 0.416 246 V N 1.828 121.808 119.914 0.110 0.000 3.049 246 V HA 0.780 4.902 4.120 0.004 0.000 0.309 246 V C -2.566 173.564 176.094 0.062 0.000 1.148 246 V CA -2.295 60.058 62.300 0.089 0.000 0.990 246 V CB 1.577 33.465 31.823 0.108 0.000 1.039 246 V HN 0.773 nan 8.190 nan 0.000 0.430 247 P HA 0.248 nan 4.420 nan 0.000 0.267 247 P C -0.465 176.867 177.300 0.054 0.000 1.209 247 P CA 0.138 63.262 63.100 0.039 0.000 0.763 247 P CB 1.049 32.770 31.700 0.035 0.000 0.816 248 V N 3.958 123.903 119.914 0.051 0.000 2.368 248 V HA 0.060 4.182 4.120 0.004 0.000 0.266 248 V C 1.587 177.793 176.094 0.186 0.000 1.045 248 V CA 0.174 62.529 62.300 0.092 0.000 0.899 248 V CB 0.777 32.639 31.823 0.065 0.000 1.006 248 V HN 0.558 nan 8.190 nan 0.000 0.470 249 E N 3.607 123.907 120.200 0.167 0.000 2.099 249 E HA 0.037 4.389 4.350 0.004 0.000 0.191 249 E C 0.212 176.879 176.600 0.112 0.000 0.962 249 E CA 0.748 57.248 56.400 0.166 0.000 0.826 249 E CB 0.393 30.136 29.700 0.072 0.000 0.788 249 E HN 0.747 nan 8.360 nan 0.000 0.461 250 D N -1.176 119.279 120.400 0.091 0.000 2.688 250 D HA 0.008 4.651 4.640 0.004 0.000 0.210 250 D C 0.449 176.787 176.300 0.063 0.000 1.333 250 D CA 0.149 54.179 54.000 0.050 0.000 0.920 250 D CB 1.470 42.260 40.800 -0.017 0.000 1.554 250 D HN -0.038 nan 8.370 nan 0.000 0.579 251 V N 1.098 121.065 119.914 0.088 0.000 3.141 251 V HA 0.154 4.277 4.120 0.004 0.000 0.265 251 V C 0.806 176.935 176.094 0.058 0.000 1.126 251 V CA 0.803 63.146 62.300 0.072 0.000 1.141 251 V CB -1.010 30.863 31.823 0.082 0.000 0.743 251 V HN 0.572 nan 8.190 nan 0.000 0.492 252 T N 2.382 116.975 114.554 0.064 0.000 2.871 252 T HA 0.443 4.795 4.350 0.004 0.000 0.296 252 T C 1.318 176.050 174.700 0.052 0.000 0.998 252 T CA 1.097 63.244 62.100 0.078 0.000 1.162 252 T CB 0.394 69.338 68.868 0.125 0.000 0.947 252 T HN 1.220 nan 8.240 nan 0.000 0.536 253 G N 2.154 110.984 108.800 0.050 0.000 2.213 253 G HA2 -0.224 3.739 3.960 0.004 0.000 0.226 253 G HA3 -0.224 3.739 3.960 0.004 0.000 0.226 253 G C 1.156 176.055 174.900 -0.002 0.000 0.992 253 G CA 0.197 45.312 45.100 0.026 0.000 0.632 253 G HN 0.985 nan 8.290 nan 0.000 0.511 254 A N 0.580 123.403 122.820 0.006 0.000 1.930 254 A HA 0.373 4.695 4.320 0.004 0.000 0.217 254 A C 2.727 180.296 177.584 -0.026 0.000 1.175 254 A CA 2.321 54.353 52.037 -0.009 0.000 0.627 254 A CB -0.944 18.064 19.000 0.012 0.000 0.815 254 A HN 1.584 nan 8.150 nan 0.000 0.443 255 G N -0.238 108.558 108.800 -0.006 0.000 2.422 255 G HA2 -0.178 3.784 3.960 0.004 0.000 0.218 255 G HA3 -0.178 3.784 3.960 0.004 0.000 0.218 255 G C 1.054 175.914 174.900 -0.066 0.000 1.140 255 G CA 1.119 46.215 45.100 -0.007 0.000 0.775 255 G HN 0.476 nan 8.290 nan 0.000 0.545 256 D N 1.121 121.467 120.400 -0.089 0.000 2.183 256 D HA 0.009 4.652 4.640 0.004 0.000 0.203 256 D C 2.756 178.778 176.300 -0.464 0.000 0.969 256 D CA 1.027 54.828 54.000 -0.331 0.000 0.842 256 D CB -0.309 40.432 40.800 -0.099 0.000 0.957 256 D HN 0.318 nan 8.370 nan 0.000 0.484 257 A N 1.088 123.776 122.820 -0.221 0.000 1.898 257 A HA -0.091 4.232 4.320 0.004 0.000 0.216 257 A C 2.241 179.723 177.584 -0.169 0.000 1.181 257 A CA 0.766 52.700 52.037 -0.171 0.000 0.620 257 A CB -0.744 18.198 19.000 -0.096 0.000 0.819 257 A HN 0.259 nan 8.150 nan 0.000 0.442 258 L N -0.627 120.512 121.223 -0.140 0.000 2.005 258 L HA -0.045 4.298 4.340 0.004 0.000 0.207 258 L C 2.535 179.350 176.870 -0.092 0.000 1.072 258 L CA 1.703 56.493 54.840 -0.083 0.000 0.744 258 L CB -0.719 41.309 42.059 -0.053 0.000 0.895 258 L HN 0.389 nan 8.230 nan 0.000 0.433 259 G N -0.926 107.750 108.800 -0.206 0.000 2.446 259 G HA2 -0.246 3.716 3.960 0.004 0.000 0.217 259 G HA3 -0.246 3.716 3.960 0.004 0.000 0.217 259 G C 1.442 176.220 174.900 -0.203 0.000 1.168 259 G CA 0.658 45.660 45.100 -0.163 0.000 0.771 259 G HN 0.569 nan 8.290 nan 0.000 0.551 260 G N 0.010 108.432 108.800 -0.629 0.000 2.402 260 G HA2 -0.114 3.849 3.960 0.004 0.000 0.216 260 G HA3 -0.114 3.849 3.960 0.004 0.000 0.216 260 G C 1.862 176.750 174.900 -0.020 0.000 1.162 260 G CA 1.749 46.703 45.100 -0.243 0.000 0.777 260 G HN 0.391 nan 8.290 nan 0.000 0.539 261 T N 0.829 115.333 114.554 -0.083 0.000 2.746 261 T HA -0.116 4.236 4.350 0.004 0.000 0.267 261 T C 1.926 176.591 174.700 -0.057 0.000 1.039 261 T CA 1.115 63.171 62.100 -0.074 0.000 1.142 261 T CB -0.307 68.528 68.868 -0.056 0.000 0.866 261 T HN 0.236 nan 8.240 nan 0.000 0.444 262 F N 1.960 121.843 119.950 -0.112 0.000 2.069 262 F HA -0.091 4.438 4.527 0.004 0.000 0.298 262 F C 1.948 177.677 175.800 -0.119 0.000 1.113 262 F CA 1.241 59.184 58.000 -0.095 0.000 1.214 262 F CB -0.587 38.373 39.000 -0.067 0.000 0.978 262 F HN 0.040 nan 8.300 nan 0.000 0.474 263 L N -0.774 120.374 121.223 -0.125 0.000 2.012 263 L HA -0.256 4.086 4.340 0.004 0.000 0.210 263 L C 2.766 179.641 176.870 0.009 0.000 1.073 263 L CA 1.687 56.400 54.840 -0.213 0.000 0.748 263 L CB -1.140 40.933 42.059 0.023 0.000 0.891 263 L HN 0.228 nan 8.230 nan 0.000 0.431 264 S N -0.129 115.508 115.700 -0.106 0.000 2.383 264 S HA -0.088 4.384 4.470 0.004 0.000 0.227 264 S C 1.951 176.270 174.600 -0.469 0.000 1.026 264 S CA 1.013 58.839 58.200 -0.623 0.000 0.981 264 S CB -0.128 62.498 63.200 -0.956 0.000 0.818 264 S HN 0.289 nan 8.310 nan 0.000 0.472 265 L N -0.154 120.764 121.223 -0.507 0.000 2.156 265 L HA -0.017 4.325 4.340 0.004 0.000 0.208 265 L C 2.256 178.833 176.870 -0.489 0.000 1.095 265 L CA 1.246 55.648 54.840 -0.731 0.000 0.770 265 L CB -0.622 40.870 42.059 -0.945 0.000 0.914 265 L HN 0.430 nan 8.230 nan 0.000 0.439 266 Y N 0.237 120.196 120.300 -0.569 0.000 2.128 266 Y HA -0.338 4.214 4.550 0.004 0.000 0.284 266 Y C 2.211 177.865 175.900 -0.410 0.000 1.154 266 Y CA 1.826 59.615 58.100 -0.519 0.000 1.149 266 Y CB -0.427 37.631 38.460 -0.671 0.000 0.976 266 Y HN 0.062 nan 8.280 nan 0.000 0.505 267 Y N -0.077 120.190 120.300 -0.056 0.000 2.561 267 Y HA -0.028 4.524 4.550 0.004 0.000 0.291 267 Y C 1.959 177.759 175.900 -0.166 0.000 1.141 267 Y CA 0.559 58.618 58.100 -0.068 0.000 1.303 267 Y CB 0.031 38.541 38.460 0.083 0.000 1.015 267 Y HN -0.036 nan 8.280 nan 0.000 0.547 268 K N -0.257 120.063 120.400 -0.134 0.000 2.487 268 K HA 0.130 4.453 4.320 0.004 0.000 0.192 268 K C 1.308 177.891 176.600 -0.028 0.000 1.027 268 K CA 0.857 57.076 56.287 -0.114 0.000 1.054 268 K CB 0.040 32.395 32.500 -0.241 0.000 0.824 268 K HN 0.425 nan 8.250 nan 0.000 0.510 269 G N 1.410 110.143 108.800 -0.112 0.000 2.132 269 G HA2 -0.252 3.710 3.960 0.004 0.000 0.234 269 G HA3 -0.252 3.710 3.960 0.004 0.000 0.234 269 G C 0.067 174.949 174.900 -0.029 0.000 0.989 269 G CA -0.412 44.616 45.100 -0.120 0.000 0.676 269 G HN 0.266 nan 8.290 nan 0.000 0.522 270 F N 1.288 121.060 119.950 -0.297 0.000 2.518 270 F HA 0.274 4.803 4.527 0.004 0.000 0.359 270 F C 1.287 176.926 175.800 -0.268 0.000 1.118 270 F CA -0.459 57.367 58.000 -0.289 0.000 1.287 270 F CB 0.641 39.435 39.000 -0.342 0.000 1.132 270 F HN 0.075 nan 8.300 nan 0.000 0.587 271 E N 3.596 123.718 120.200 -0.129 0.000 2.413 271 E HA -0.103 4.250 4.350 0.004 0.000 0.263 271 E C 0.798 177.339 176.600 -0.098 0.000 1.015 271 E CA -0.346 55.977 56.400 -0.129 0.000 0.916 271 E CB 1.047 30.654 29.700 -0.154 0.000 0.947 271 E HN 0.749 nan 8.360 nan 0.000 0.440 272 M N 4.513 124.031 119.600 -0.137 0.000 2.082 272 M HA -0.230 4.252 4.480 0.004 0.000 0.258 272 M C 1.595 177.863 176.300 -0.053 0.000 1.069 272 M CA 2.003 57.211 55.300 -0.154 0.000 1.102 272 M CB -0.055 32.194 32.600 -0.585 0.000 1.336 272 M HN 0.587 nan 8.290 nan 0.000 0.404 273 E N -0.766 119.313 120.200 -0.202 0.000 2.077 273 E HA -0.249 4.103 4.350 0.004 0.000 0.193 273 E C 2.041 178.603 176.600 -0.062 0.000 0.989 273 E CA 1.328 57.479 56.400 -0.415 0.000 0.800 273 E CB -0.321 28.788 29.700 -0.984 0.000 0.746 273 E HN 0.541 nan 8.360 nan 0.000 0.452 274 K N 0.975 121.354 120.400 -0.035 0.000 2.097 274 K HA -0.109 4.213 4.320 0.004 0.000 0.205 274 K C 2.187 178.909 176.600 0.203 0.000 1.050 274 K CA 1.031 57.362 56.287 0.073 0.000 0.938 274 K CB -0.084 32.344 32.500 -0.120 0.000 0.718 274 K HN 0.066 nan 8.250 nan 0.000 0.442 275 A N 1.339 124.268 122.820 0.182 0.000 1.908 275 A HA -0.175 4.148 4.320 0.004 0.000 0.218 275 A C 2.037 179.848 177.584 0.379 0.000 1.181 275 A CA 1.397 53.535 52.037 0.169 0.000 0.627 275 A CB -0.566 18.393 19.000 -0.068 0.000 0.818 275 A HN 0.382 nan 8.150 nan 0.000 0.445 276 L N -0.184 121.324 121.223 0.475 0.000 2.072 276 L HA -0.097 4.246 4.340 0.004 0.000 0.205 276 L C 1.663 178.720 176.870 0.312 0.000 1.079 276 L CA 2.151 57.238 54.840 0.410 0.000 0.752 276 L CB -0.573 41.680 42.059 0.324 0.000 0.906 276 L HN 0.311 nan 8.230 nan 0.000 0.436 277 D N -1.201 119.417 120.400 0.363 0.000 2.133 277 D HA -0.253 4.389 4.640 0.004 0.000 0.195 277 D C 2.061 178.539 176.300 0.297 0.000 0.997 277 D CA 1.647 55.844 54.000 0.327 0.000 0.840 277 D CB -0.216 40.808 40.800 0.373 0.000 0.947 277 D HN 0.361 nan 8.370 nan 0.000 0.452 278 Y N 0.900 121.278 120.300 0.131 0.000 2.220 278 Y HA 0.028 4.581 4.550 0.004 0.000 0.291 278 Y C 2.444 178.338 175.900 -0.010 0.000 1.129 278 Y CA 0.675 58.810 58.100 0.058 0.000 1.161 278 Y CB -0.656 37.863 38.460 0.099 0.000 0.997 278 Y HN -0.079 nan 8.280 nan 0.000 0.522 279 A N -0.097 122.845 122.820 0.204 0.000 1.969 279 A HA -0.130 4.192 4.320 0.004 0.000 0.218 279 A C 2.141 179.740 177.584 0.024 0.000 1.169 279 A CA 1.390 53.487 52.037 0.100 0.000 0.635 279 A CB -0.778 18.328 19.000 0.176 0.000 0.810 279 A HN 0.341 nan 8.150 nan 0.000 0.445 280 I N -0.020 120.578 120.570 0.047 0.000 2.286 280 I HA -0.174 3.999 4.170 0.004 0.000 0.248 280 I C 2.467 178.550 176.117 -0.057 0.000 1.115 280 I CA 1.134 62.451 61.300 0.028 0.000 1.392 280 I CB -1.224 36.823 38.000 0.078 0.000 1.065 280 I HN 0.143 nan 8.210 nan 0.000 0.418 281 V N 1.446 121.237 119.914 -0.205 0.000 2.343 281 V HA -0.268 3.854 4.120 0.004 0.000 0.247 281 V C 2.848 178.674 176.094 -0.446 0.000 1.051 281 V CA 1.825 63.746 62.300 -0.632 0.000 1.036 281 V CB -1.134 30.158 31.823 -0.886 0.000 0.654 281 V HN 0.455 nan 8.190 nan 0.000 0.451 282 A N 0.792 123.466 122.820 -0.245 0.000 1.902 282 A HA -0.220 4.102 4.320 0.004 0.000 0.217 282 A C 2.549 180.058 177.584 -0.126 0.000 1.181 282 A CA 2.449 54.387 52.037 -0.167 0.000 0.623 282 A CB -0.770 18.166 19.000 -0.107 0.000 0.818 282 A HN 0.692 nan 8.150 nan 0.000 0.443 283 S N -1.195 114.447 115.700 -0.096 0.000 2.387 283 S HA -0.119 4.354 4.470 0.004 0.000 0.226 283 S C 1.855 176.432 174.600 -0.038 0.000 1.026 283 S CA 1.696 59.863 58.200 -0.055 0.000 0.972 283 S CB -1.111 62.070 63.200 -0.033 0.000 0.814 283 S HN 0.472 nan 8.310 nan 0.000 0.477 284 T N 3.413 117.935 114.554 -0.054 0.000 2.652 284 T HA 0.019 4.371 4.350 0.004 0.000 0.267 284 T C 1.718 176.402 174.700 -0.027 0.000 1.039 284 T CA 1.691 63.783 62.100 -0.014 0.000 1.153 284 T CB -0.669 68.168 68.868 -0.051 0.000 0.863 284 T HN 0.308 nan 8.240 nan 0.000 0.428 285 L N 0.839 122.004 121.223 -0.098 0.000 2.079 285 L HA -0.143 4.199 4.340 0.004 0.000 0.210 285 L C 2.557 179.412 176.870 -0.025 0.000 1.081 285 L CA 1.202 56.011 54.840 -0.051 0.000 0.752 285 L CB -0.580 41.426 42.059 -0.089 0.000 0.896 285 L HN 0.291 nan 8.230 nan 0.000 0.433 286 N N -0.100 118.579 118.700 -0.035 0.000 2.120 286 N HA -0.177 4.566 4.740 0.004 0.000 0.188 286 N C 1.747 177.253 175.510 -0.005 0.000 1.024 286 N CA 1.434 54.470 53.050 -0.025 0.000 0.852 286 N CB -0.012 38.457 38.487 -0.031 0.000 1.003 286 N HN 0.253 nan 8.380 nan 0.000 0.424 287 V N -1.406 118.516 119.914 0.014 0.000 3.241 287 V HA -0.035 4.087 4.120 0.004 0.000 0.269 287 V C 1.514 177.635 176.094 0.046 0.000 1.151 287 V CA 1.172 63.495 62.300 0.038 0.000 1.158 287 V CB -0.679 31.177 31.823 0.055 0.000 0.764 287 V HN 0.319 nan 8.190 nan 0.000 0.508 288 M N 0.650 120.270 119.600 0.032 0.000 2.558 288 M HA 0.382 4.865 4.480 0.004 0.000 0.255 288 M C 0.684 176.999 176.300 0.026 0.000 1.113 288 M CA 0.914 56.237 55.300 0.037 0.000 1.097 288 M CB 0.142 32.763 32.600 0.036 0.000 1.426 288 M HN 0.676 nan 8.290 nan 0.000 0.488 289 I N -3.110 117.462 120.570 0.003 0.000 3.042 289 I HA 0.490 4.663 4.170 0.004 0.000 0.310 289 I C -0.716 175.366 176.117 -0.059 0.000 1.117 289 I CA -1.308 59.980 61.300 -0.020 0.000 1.003 289 I CB 1.803 39.784 38.000 -0.032 0.000 1.228 289 I HN -0.150 nan 8.210 nan 0.000 0.443 290 R N 2.166 122.620 120.500 -0.078 0.000 2.298 290 R HA 0.628 4.971 4.340 0.004 0.000 0.310 290 R C -0.240 175.780 176.300 -0.467 0.000 1.068 290 R CA 0.015 56.028 56.100 -0.145 0.000 0.957 290 R CB 0.870 31.164 30.300 -0.011 0.000 1.003 290 R HN 1.112 nan 8.270 nan 0.000 0.454 291 G N 2.742 111.192 108.800 -0.582 0.000 3.326 291 G HA2 -0.119 3.843 3.960 0.004 0.000 0.681 291 G HA3 -0.119 3.843 3.960 0.004 0.000 0.681 291 G C -0.554 174.158 174.900 -0.312 0.000 1.255 291 G CA -0.934 43.663 45.100 -0.839 0.000 0.976 291 G HN 0.576 nan 8.290 nan 0.000 0.563 292 D N 0.734 121.025 120.400 -0.182 0.000 2.269 292 D HA 0.017 4.660 4.640 0.004 0.000 0.208 292 D C 2.199 178.489 176.300 -0.017 0.000 0.963 292 D CA 1.506 55.473 54.000 -0.054 0.000 0.864 292 D CB 0.384 41.192 40.800 0.014 0.000 0.936 292 D HN 0.656 nan 8.370 nan 0.000 0.505 293 Q N -0.800 119.002 119.800 0.004 0.000 2.342 293 Q HA 0.088 4.431 4.340 0.004 0.000 0.261 293 Q C 1.308 177.414 176.000 0.176 0.000 0.841 293 Q CA -0.039 55.844 55.803 0.133 0.000 0.969 293 Q CB 0.540 29.459 28.738 0.302 0.000 1.136 293 Q HN 0.022 nan 8.270 nan 0.000 0.528 294 E N 1.938 122.223 120.200 0.142 0.000 2.209 294 E HA -0.152 4.200 4.350 0.004 0.000 0.196 294 E C 0.777 177.432 176.600 0.091 0.000 0.993 294 E CA 1.284 57.791 56.400 0.179 0.000 0.819 294 E CB 0.043 29.817 29.700 0.123 0.000 0.745 294 E HN 0.327 nan 8.360 nan 0.000 0.477 295 N N 0.053 118.775 118.700 0.037 0.000 2.416 295 N HA 0.026 4.769 4.740 0.004 0.000 0.267 295 N C -0.796 174.712 175.510 -0.004 0.000 1.294 295 N CA -0.149 52.910 53.050 0.017 0.000 0.891 295 N CB -0.360 38.131 38.487 0.007 0.000 1.238 295 N HN 0.015 nan 8.380 nan 0.000 0.508 296 L N 1.689 122.915 121.223 0.005 0.000 2.534 296 L HA 0.201 4.543 4.340 0.004 0.000 0.271 296 L C -1.814 175.040 176.870 -0.027 0.000 1.178 296 L CA -1.072 53.758 54.840 -0.017 0.000 0.907 296 L CB 0.193 42.251 42.059 -0.001 0.000 1.164 296 L HN 0.096 nan 8.230 nan 0.000 0.482 297 P HA 0.162 nan 4.420 nan 0.000 0.282 297 P C -0.363 176.910 177.300 -0.044 0.000 1.249 297 P CA -0.577 62.494 63.100 -0.048 0.000 0.806 297 P CB 1.021 32.675 31.700 -0.078 0.000 0.984 298 T N -1.108 113.427 114.554 -0.032 0.000 2.856 298 T HA 0.058 4.411 4.350 0.004 0.000 0.306 298 T C 1.350 176.048 174.700 -0.004 0.000 1.062 298 T CA 0.065 62.150 62.100 -0.026 0.000 1.083 298 T CB -0.660 68.198 68.868 -0.016 0.000 0.984 298 T HN 0.359 nan 8.240 nan 0.000 0.542 299 T N 0.737 115.301 114.554 0.018 0.000 2.699 299 T HA -0.139 4.213 4.350 0.004 0.000 0.268 299 T C 1.908 176.687 174.700 0.133 0.000 1.036 299 T CA 1.261 63.432 62.100 0.119 0.000 1.147 299 T CB -0.284 68.658 68.868 0.124 0.000 0.862 299 T HN 0.620 nan 8.240 nan 0.000 0.446 300 K N 1.117 121.563 120.400 0.076 0.000 2.032 300 K HA -0.175 4.147 4.320 0.004 0.000 0.209 300 K C 1.816 178.434 176.600 0.030 0.000 1.048 300 K CA 1.682 58.004 56.287 0.058 0.000 0.927 300 K CB -0.495 32.026 32.500 0.035 0.000 0.712 300 K HN 0.283 nan 8.250 nan 0.000 0.441 301 D N 0.785 121.192 120.400 0.011 0.000 2.117 301 D HA -0.137 4.506 4.640 0.004 0.000 0.197 301 D C 2.078 178.367 176.300 -0.017 0.000 0.987 301 D CA 1.022 55.022 54.000 0.000 0.000 0.829 301 D CB -0.224 40.570 40.800 -0.010 0.000 0.961 301 D HN 0.295 nan 8.370 nan 0.000 0.460 302 I N 0.952 121.480 120.570 -0.071 0.000 2.208 302 I HA -0.255 3.917 4.170 0.004 0.000 0.245 302 I C 2.293 178.279 176.117 -0.219 0.000 1.097 302 I CA 1.187 62.362 61.300 -0.208 0.000 1.363 302 I CB -0.251 37.571 38.000 -0.297 0.000 1.051 302 I HN -0.027 nan 8.210 nan 0.000 0.413 303 E N 0.349 120.471 120.200 -0.130 0.000 2.077 303 E HA -0.177 4.175 4.350 0.004 0.000 0.193 303 E C 2.141 178.739 176.600 -0.003 0.000 0.989 303 E CA 1.905 58.271 56.400 -0.058 0.000 0.800 303 E CB -0.054 29.686 29.700 0.067 0.000 0.746 303 E HN 0.437 nan 8.360 nan 0.000 0.452 304 T N 0.966 115.529 114.554 0.015 0.000 2.635 304 T HA -0.225 4.128 4.350 0.004 0.000 0.267 304 T C 1.511 176.228 174.700 0.028 0.000 1.040 304 T CA 1.427 63.537 62.100 0.017 0.000 1.156 304 T CB -0.543 68.335 68.868 0.016 0.000 0.863 304 T HN 0.198 nan 8.240 nan 0.000 0.430 305 F N 1.811 121.685 119.950 -0.125 0.000 2.087 305 F HA -0.150 4.380 4.527 0.004 0.000 0.299 305 F C 1.936 177.640 175.800 -0.160 0.000 1.100 305 F CA 1.325 59.229 58.000 -0.161 0.000 1.226 305 F CB -0.589 38.283 39.000 -0.214 0.000 0.983 305 F HN 0.078 nan 8.300 nan 0.000 0.479 306 L N -0.439 120.908 121.223 0.206 0.000 2.109 306 L HA -0.145 4.197 4.340 0.004 0.000 0.207 306 L C 2.714 179.594 176.870 0.017 0.000 1.086 306 L CA 1.081 55.996 54.840 0.125 0.000 0.760 306 L CB -0.668 41.420 42.059 0.047 0.000 0.910 306 L HN 0.049 nan 8.230 nan 0.000 0.437 307 R N 0.074 120.572 120.500 -0.005 0.000 2.096 307 R HA -0.174 4.169 4.340 0.004 0.000 0.240 307 R C 2.238 178.507 176.300 -0.052 0.000 1.139 307 R CA 1.656 57.746 56.100 -0.018 0.000 0.952 307 R CB -0.110 30.182 30.300 -0.014 0.000 0.854 307 R HN 0.415 nan 8.270 nan 0.000 0.436 308 E N -0.438 119.699 120.200 -0.104 0.000 2.112 308 E HA -0.044 4.308 4.350 0.004 0.000 0.190 308 E C 0.999 177.487 176.600 -0.186 0.000 0.979 308 E CA 0.819 57.133 56.400 -0.144 0.000 0.814 308 E CB 0.205 29.798 29.700 -0.180 0.000 0.762 308 E HN 0.315 nan 8.360 nan 0.000 0.460 309 M N 0.000 119.434 119.600 -0.277 0.000 2.572 309 M HA 0.000 4.482 4.480 0.004 0.000 0.227 309 M CA 0.000 55.142 55.300 -0.263 0.000 0.988 309 M CB 0.000 32.193 32.600 -0.678 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411