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 2x0e_1_A DATA FIRST_RESID 28 DATA SEQUENCE ETSIPEITPF NARTSSIKGK RLNLLVPSIN QEHMFGGIST ALKLFEQFDN DATA SEQUENCE AAFAKRIILT DATPNPKDLQ SFKSFKYVMP EEDKDFALQI VPFNDRYNRT DATA SEQUENCE IPVAKHDIFI ATAWWTAYAA QRIVSWQSDT YGIPPNKILY IIQDFEPGFY DATA SEQUENCE QWSSQYVLAE STYKYRGPQI AVFNSELLKQ YFNNKGYNFT DEYFFQPKIN DATA SEQUENCE TTLKNYINDK RQKEKIILVY GRPSVKRNAF TLIVEALKIF VQKYDRSNEW DATA SEQUENCE KIISVGEKHK DIALGKGIHL NSLGKLTLED YADLLKRSSI GISLMISPHP DATA SEQUENCE SYPPLEMAHF GLRVITNKYE NKDLSNWHSN IVSLEQLNPE NIAETLVELC DATA SEQUENCE MSFNXXXXXX XESSNMMFYI NXXXEFSFIK EIEEKL 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.589 176.600 -0.019 0.000 1.382 28 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 28 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 29 T N 0.908 115.446 114.554 -0.026 0.000 3.021 29 T HA 0.142 4.452 4.350 -0.067 0.000 0.245 29 T C 0.754 175.437 174.700 -0.028 0.000 1.028 29 T CA 0.962 63.047 62.100 -0.025 0.000 1.139 29 T CB 0.083 68.934 68.868 -0.029 0.000 0.884 29 T HN 0.520 nan 8.240 nan 0.000 0.457 30 S N 0.429 116.105 115.700 -0.040 0.000 2.719 30 S HA 0.653 5.083 4.470 -0.067 0.000 0.285 30 S C -0.467 174.105 174.600 -0.047 0.000 1.137 30 S CA -0.848 57.325 58.200 -0.044 0.000 1.012 30 S CB 0.644 63.807 63.200 -0.062 0.000 1.134 30 S HN 0.260 nan 8.310 nan 0.000 0.544 31 I N 1.493 122.031 120.570 -0.054 0.000 2.437 31 I HA 0.317 4.447 4.170 -0.067 0.000 0.279 31 I C -2.109 173.950 176.117 -0.098 0.000 1.028 31 I CA -2.266 58.995 61.300 -0.066 0.000 1.142 31 I CB 2.047 40.013 38.000 -0.058 0.000 1.266 31 I HN 0.466 nan 8.210 nan 0.000 0.461 32 P HA -0.155 nan 4.420 nan 0.000 0.216 32 P C 1.061 178.224 177.300 -0.228 0.000 1.150 32 P CA 1.280 64.285 63.100 -0.158 0.000 0.837 32 P CB 0.325 31.929 31.700 -0.160 0.000 0.786 33 E N -0.388 119.635 120.200 -0.294 0.000 2.209 33 E HA -0.139 4.170 4.350 -0.067 0.000 0.196 33 E C 1.509 177.902 176.600 -0.345 0.000 0.993 33 E CA 0.919 57.017 56.400 -0.503 0.000 0.819 33 E CB -0.739 28.656 29.700 -0.509 0.000 0.745 33 E HN 0.474 nan 8.360 nan 0.000 0.477 34 I N -2.824 117.614 120.570 -0.219 0.000 3.762 34 I HA 0.269 4.399 4.170 -0.067 0.000 0.333 34 I C -0.271 175.853 176.117 0.012 0.000 1.566 34 I CA -0.541 60.681 61.300 -0.130 0.000 1.129 34 I CB 0.429 38.231 38.000 -0.331 0.000 1.218 34 I HN -0.320 nan 8.210 nan 0.000 0.456 35 T N 4.426 118.962 114.554 -0.030 0.000 2.891 35 T HA 0.072 4.381 4.350 -0.067 0.000 0.296 35 T C -2.098 172.638 174.700 0.059 0.000 1.025 35 T CA 0.010 62.099 62.100 -0.019 0.000 1.149 35 T CB -0.183 68.635 68.868 -0.083 0.000 1.007 35 T HN 0.259 nan 8.240 nan 0.000 0.528 36 P HA 0.066 nan 4.420 nan 0.000 0.265 36 P C -0.650 176.703 177.300 0.087 0.000 1.187 36 P CA 0.027 63.186 63.100 0.098 0.000 0.766 36 P CB 0.220 31.959 31.700 0.066 0.000 0.820 37 F N 3.275 123.220 119.950 -0.007 0.000 2.318 37 F HA 0.232 4.719 4.527 -0.067 0.000 0.356 37 F C 0.348 176.151 175.800 0.006 0.000 1.109 37 F CA -0.633 57.385 58.000 0.029 0.000 1.234 37 F CB 0.012 39.015 39.000 0.005 0.000 1.545 37 F HN 0.132 nan 8.300 nan 0.000 0.534 38 N N 3.307 122.034 118.700 0.046 0.000 2.442 38 N HA 0.387 5.087 4.740 -0.067 0.000 0.265 38 N C -0.112 175.306 175.510 -0.153 0.000 1.138 38 N CA 0.048 53.062 53.050 -0.059 0.000 0.956 38 N CB 1.418 39.880 38.487 -0.042 0.000 1.067 38 N HN 0.490 nan 8.380 nan 0.000 0.474 39 A N 2.607 125.136 122.820 -0.485 0.000 2.288 39 A HA 0.868 5.148 4.320 -0.067 0.000 0.328 39 A C 0.138 177.344 177.584 -0.631 0.000 1.123 39 A CA -0.676 50.956 52.037 -0.675 0.000 0.861 39 A CB 1.389 19.718 19.000 -1.118 0.000 1.272 39 A HN 0.809 nan 8.150 nan 0.000 0.490 40 R N -0.868 119.445 120.500 -0.312 0.000 2.734 40 R HA 0.599 4.898 4.340 -0.067 0.000 0.271 40 R C -1.133 175.373 176.300 0.342 0.000 1.021 40 R CA -0.600 55.555 56.100 0.091 0.000 0.893 40 R CB 0.434 30.755 30.300 0.036 0.000 1.244 40 R HN 0.489 nan 8.270 nan 0.000 0.464 41 T N 1.004 115.778 114.554 0.367 0.000 2.932 41 T HA 0.181 4.491 4.350 -0.067 0.000 0.312 41 T C 0.008 174.856 174.700 0.248 0.000 1.071 41 T CA 0.071 62.367 62.100 0.326 0.000 1.128 41 T CB 0.822 69.765 68.868 0.125 0.000 0.984 41 T HN 0.513 nan 8.240 nan 0.000 0.549 42 S N -0.038 115.834 115.700 0.287 0.000 2.569 42 S HA 0.432 4.862 4.470 -0.067 0.000 0.280 42 S C 0.885 175.575 174.600 0.150 0.000 1.111 42 S CA -0.831 57.468 58.200 0.166 0.000 0.887 42 S CB 1.771 65.050 63.200 0.130 0.000 1.095 42 S HN 0.526 nan 8.310 nan 0.000 0.476 43 S N 1.987 117.737 115.700 0.083 0.000 2.528 43 S HA 0.227 4.657 4.470 -0.067 0.000 0.219 43 S C 0.588 175.216 174.600 0.047 0.000 0.985 43 S CA -0.188 58.052 58.200 0.066 0.000 0.914 43 S CB -0.260 62.961 63.200 0.034 0.000 0.776 43 S HN 0.655 nan 8.310 nan 0.000 0.526 44 I N 3.133 123.724 120.570 0.036 0.000 2.828 44 I HA -0.036 4.094 4.170 -0.067 0.000 0.292 44 I C 1.125 177.262 176.117 0.034 0.000 1.206 44 I CA 0.762 62.073 61.300 0.019 0.000 1.420 44 I CB -0.215 37.792 38.000 0.012 0.000 1.368 44 I HN 0.193 nan 8.210 nan 0.000 0.556 45 K N 4.188 124.604 120.400 0.028 0.000 2.308 45 K HA 0.125 4.404 4.320 -0.067 0.000 0.197 45 K C 1.278 177.892 176.600 0.023 0.000 1.049 45 K CA 0.296 56.612 56.287 0.049 0.000 0.991 45 K CB 0.191 32.703 32.500 0.021 0.000 0.836 45 K HN 0.784 nan 8.250 nan 0.000 0.500 46 G N 1.554 110.344 108.800 -0.017 0.000 2.651 46 G HA2 0.092 4.012 3.960 -0.067 0.000 0.260 46 G HA3 0.092 4.012 3.960 -0.067 0.000 0.260 46 G C -0.603 174.280 174.900 -0.029 0.000 1.216 46 G CA -0.464 44.598 45.100 -0.063 0.000 0.913 46 G HN 0.035 nan 8.290 nan 0.000 0.535 47 K N -0.521 119.848 120.400 -0.052 0.000 2.202 47 K HA 0.429 4.709 4.320 -0.067 0.000 0.264 47 K C 0.070 176.729 176.600 0.097 0.000 1.010 47 K CA -0.092 56.228 56.287 0.054 0.000 0.940 47 K CB 1.041 33.597 32.500 0.093 0.000 0.983 47 K HN 0.493 nan 8.250 nan 0.000 0.475 48 R N 2.885 123.442 120.500 0.095 0.000 2.518 48 R HA 0.202 4.502 4.340 -0.067 0.000 0.287 48 R C -1.423 174.844 176.300 -0.054 0.000 1.135 48 R CA -0.452 55.678 56.100 0.048 0.000 0.967 48 R CB 0.717 31.016 30.300 -0.000 0.000 1.212 48 R HN 0.513 nan 8.270 nan 0.000 0.422 49 L N 4.349 125.546 121.223 -0.044 0.000 2.360 49 L HA 0.333 4.633 4.340 -0.067 0.000 0.276 49 L C -0.103 176.748 176.870 -0.032 0.000 1.121 49 L CA -0.280 54.478 54.840 -0.137 0.000 0.845 49 L CB 0.849 42.776 42.059 -0.219 0.000 1.143 49 L HN 0.581 nan 8.230 nan 0.000 0.452 50 N N 4.427 122.995 118.700 -0.220 0.000 2.479 50 N HA 0.293 4.993 4.740 -0.067 0.000 0.261 50 N C -1.123 174.228 175.510 -0.266 0.000 0.979 50 N CA -0.653 52.261 53.050 -0.227 0.000 0.930 50 N CB 2.788 41.032 38.487 -0.404 0.000 1.172 50 N HN 0.292 nan 8.380 nan 0.000 0.499 51 L N 3.615 124.555 121.223 -0.471 0.000 2.260 51 L HA 0.396 4.696 4.340 -0.067 0.000 0.289 51 L C -0.813 175.867 176.870 -0.316 0.000 1.057 51 L CA -0.321 54.147 54.840 -0.619 0.000 0.811 51 L CB 0.441 41.721 42.059 -1.299 0.000 1.184 51 L HN 0.387 nan 8.230 nan 0.000 0.429 52 L N 6.967 128.066 121.223 -0.208 0.000 2.268 52 L HA 0.509 4.808 4.340 -0.067 0.000 0.289 52 L C -0.410 176.357 176.870 -0.171 0.000 1.064 52 L CA -0.588 54.166 54.840 -0.143 0.000 0.824 52 L CB 0.932 42.887 42.059 -0.172 0.000 1.202 52 L HN 0.512 nan 8.230 nan 0.000 0.433 53 V N 1.214 121.049 119.914 -0.133 0.000 2.823 53 V HA 0.521 4.601 4.120 -0.067 0.000 0.312 53 V C -2.361 173.706 176.094 -0.046 0.000 1.072 53 V CA -1.807 60.423 62.300 -0.117 0.000 0.937 53 V CB 1.930 33.673 31.823 -0.133 0.000 1.013 53 V HN 0.289 nan 8.190 nan 0.000 0.430 54 P HA 0.020 nan 4.420 nan 0.000 0.217 54 P C 0.488 177.782 177.300 -0.011 0.000 1.150 54 P CA 1.486 64.650 63.100 0.106 0.000 0.832 54 P CB 0.275 32.129 31.700 0.256 0.000 0.787 55 S N -1.963 113.687 115.700 -0.083 0.000 2.552 55 S HA 0.462 4.892 4.470 -0.067 0.000 0.272 55 S C -0.408 174.117 174.600 -0.125 0.000 1.150 55 S CA -0.725 57.389 58.200 -0.143 0.000 0.849 55 S CB 0.366 63.383 63.200 -0.304 0.000 1.113 55 S HN 0.008 nan 8.310 nan 0.000 0.458 56 I N 0.131 120.648 120.570 -0.088 0.000 3.947 56 I HA 0.524 4.653 4.170 -0.067 0.000 0.327 56 I C -0.421 175.733 176.117 0.063 0.000 1.519 56 I CA -0.718 60.566 61.300 -0.027 0.000 1.122 56 I CB -0.029 37.883 38.000 -0.146 0.000 1.146 56 I HN 0.203 nan 8.210 nan 0.000 0.442 57 N N 2.564 121.303 118.700 0.065 0.000 2.513 57 N HA 0.085 4.785 4.740 -0.067 0.000 0.268 57 N C 0.968 176.511 175.510 0.055 0.000 1.180 57 N CA -0.089 53.026 53.050 0.108 0.000 0.948 57 N CB 0.798 39.438 38.487 0.256 0.000 1.083 57 N HN 0.271 nan 8.380 nan 0.000 0.455 58 Q N 1.364 121.175 119.800 0.019 0.000 2.234 58 Q HA -0.198 4.102 4.340 -0.067 0.000 0.206 58 Q C 1.263 177.234 176.000 -0.048 0.000 0.980 58 Q CA 1.256 57.048 55.803 -0.019 0.000 0.869 58 Q CB 0.035 28.759 28.738 -0.024 0.000 0.912 58 Q HN 0.777 nan 8.270 nan 0.000 0.436 59 E N -0.584 119.570 120.200 -0.078 0.000 2.047 59 E HA -0.196 4.113 4.350 -0.067 0.000 0.191 59 E C 1.063 177.538 176.600 -0.209 0.000 0.987 59 E CA 1.293 57.589 56.400 -0.172 0.000 0.799 59 E CB -0.502 29.032 29.700 -0.278 0.000 0.752 59 E HN 0.524 nan 8.360 nan 0.000 0.449 60 H N -0.310 118.723 119.070 -0.062 0.000 2.539 60 H HA 0.174 4.689 4.556 -0.068 0.000 0.267 60 H C 0.311 175.346 175.328 -0.488 0.000 0.982 60 H CA 0.139 56.101 56.048 -0.143 0.000 1.146 60 H CB 0.152 29.832 29.762 -0.137 0.000 1.382 60 H HN 0.096 nan 8.280 nan 0.000 0.577 61 M N 2.677 122.160 119.600 -0.194 0.000 3.445 61 M HA 0.122 4.561 4.480 -0.067 0.000 0.224 61 M C -1.008 175.195 176.300 -0.162 0.000 1.551 61 M CA -0.616 54.542 55.300 -0.236 0.000 1.671 61 M CB -1.419 31.129 32.600 -0.087 0.000 1.159 61 M HN 0.070 nan 8.290 nan 0.000 0.547 62 F N -0.855 119.134 119.950 0.066 0.000 2.364 62 F HA 0.727 5.215 4.527 -0.065 0.000 0.316 62 F C 1.436 177.266 175.800 0.051 0.000 1.133 62 F CA -1.013 57.017 58.000 0.049 0.000 1.051 62 F CB -0.763 38.268 39.000 0.052 0.000 1.342 62 F HN 0.217 nan 8.300 nan 0.000 0.507 63 G N -0.212 108.795 108.800 0.344 0.000 2.450 63 G HA2 -0.063 3.856 3.960 -0.067 0.000 0.220 63 G HA3 -0.063 3.856 3.960 -0.067 0.000 0.220 63 G C 1.520 176.568 174.900 0.246 0.000 1.130 63 G CA 0.718 45.941 45.100 0.206 0.000 0.760 63 G HN 0.994 nan 8.290 nan 0.000 0.557 64 G N 1.184 110.210 108.800 0.376 0.000 2.433 64 G HA2 -0.174 3.746 3.960 -0.067 0.000 0.216 64 G HA3 -0.174 3.746 3.960 -0.067 0.000 0.216 64 G C 1.755 176.796 174.900 0.234 0.000 1.186 64 G CA 0.898 46.192 45.100 0.323 0.000 0.779 64 G HN 0.442 nan 8.290 nan 0.000 0.543 65 I N 1.733 122.421 120.570 0.196 0.000 2.315 65 I HA -0.153 3.977 4.170 -0.067 0.000 0.248 65 I C 3.140 179.276 176.117 0.031 0.000 1.117 65 I CA 1.395 62.718 61.300 0.038 0.000 1.404 65 I CB -0.229 37.694 38.000 -0.128 0.000 1.071 65 I HN 0.353 nan 8.210 nan 0.000 0.419 66 S N -0.148 115.578 115.700 0.043 0.000 2.383 66 S HA -0.148 4.281 4.470 -0.067 0.000 0.227 66 S C 1.989 176.624 174.600 0.059 0.000 1.026 66 S CA 1.629 59.855 58.200 0.043 0.000 0.981 66 S CB -0.766 62.455 63.200 0.036 0.000 0.818 66 S HN 0.335 nan 8.310 nan 0.000 0.472 67 T N 2.525 117.134 114.554 0.091 0.000 2.777 67 T HA 0.136 4.446 4.350 -0.067 0.000 0.266 67 T C 2.239 176.938 174.700 -0.002 0.000 1.040 67 T CA 1.326 63.480 62.100 0.090 0.000 1.141 67 T CB -0.857 68.125 68.868 0.190 0.000 0.868 67 T HN 0.628 nan 8.240 nan 0.000 0.444 68 A N 1.440 124.280 122.820 0.034 0.000 1.865 68 A HA -0.062 4.218 4.320 -0.067 0.000 0.217 68 A C 2.298 179.888 177.584 0.010 0.000 1.191 68 A CA 1.432 53.472 52.037 0.005 0.000 0.623 68 A CB -1.020 17.990 19.000 0.015 0.000 0.826 68 A HN 0.477 nan 8.150 nan 0.000 0.444 69 L N -0.627 120.622 121.223 0.043 0.000 2.042 69 L HA -0.248 4.051 4.340 -0.067 0.000 0.210 69 L C 2.683 179.604 176.870 0.084 0.000 1.076 69 L CA 2.053 56.965 54.840 0.121 0.000 0.749 69 L CB -0.466 41.676 42.059 0.138 0.000 0.893 69 L HN 0.490 nan 8.230 nan 0.000 0.432 70 K N 0.611 121.004 120.400 -0.012 0.000 2.009 70 K HA -0.239 4.041 4.320 -0.067 0.000 0.210 70 K C 2.237 178.634 176.600 -0.338 0.000 1.049 70 K CA 1.616 57.848 56.287 -0.092 0.000 0.929 70 K CB -0.192 32.298 32.500 -0.017 0.000 0.714 70 K HN 0.223 nan 8.250 nan 0.000 0.440 71 L N 0.359 121.241 121.223 -0.568 0.000 2.017 71 L HA -0.176 4.123 4.340 -0.067 0.000 0.208 71 L C 2.341 179.000 176.870 -0.352 0.000 1.073 71 L CA 1.295 55.578 54.840 -0.927 0.000 0.745 71 L CB -0.382 41.217 42.059 -0.766 0.000 0.894 71 L HN 0.198 nan 8.230 nan 0.000 0.432 72 F N 1.031 120.889 119.950 -0.154 0.000 2.202 72 F HA -0.258 4.229 4.527 -0.068 0.000 0.301 72 F C 2.441 178.314 175.800 0.121 0.000 1.082 72 F CA 1.982 60.054 58.000 0.121 0.000 1.313 72 F CB -0.323 38.722 39.000 0.076 0.000 1.024 72 F HN 0.251 nan 8.300 nan 0.000 0.495 73 E N -0.560 119.618 120.200 -0.037 0.000 2.268 73 E HA -0.200 4.110 4.350 -0.067 0.000 0.195 73 E C 1.898 178.394 176.600 -0.173 0.000 0.995 73 E CA 0.767 57.108 56.400 -0.098 0.000 0.836 73 E CB -0.007 29.676 29.700 -0.029 0.000 0.763 73 E HN 0.465 nan 8.360 nan 0.000 0.491 74 Q N -0.461 119.159 119.800 -0.300 0.000 2.369 74 Q HA -0.056 4.244 4.340 -0.067 0.000 0.206 74 Q C -0.024 175.752 176.000 -0.375 0.000 0.963 74 Q CA 0.544 56.121 55.803 -0.376 0.000 0.894 74 Q CB -0.036 28.360 28.738 -0.570 0.000 0.965 74 Q HN 0.239 nan 8.270 nan 0.000 0.475 75 F N 2.255 122.071 119.950 -0.224 0.000 2.467 75 F HA -0.000 4.486 4.527 -0.068 0.000 0.362 75 F C 0.994 176.752 175.800 -0.069 0.000 1.090 75 F CA -0.813 57.088 58.000 -0.165 0.000 1.202 75 F CB 0.404 39.236 39.000 -0.279 0.000 1.113 75 F HN -0.138 nan 8.300 nan 0.000 0.541 76 D N 3.693 124.221 120.400 0.214 0.000 2.503 76 D HA -0.184 4.415 4.640 -0.067 0.000 0.280 76 D C 1.185 177.581 176.300 0.160 0.000 1.405 76 D CA 0.404 54.493 54.000 0.147 0.000 1.049 76 D CB -0.020 40.862 40.800 0.138 0.000 1.127 76 D HN 0.424 nan 8.370 nan 0.000 0.551 77 N N 3.103 121.836 118.700 0.055 0.000 2.519 77 N HA -0.124 4.575 4.740 -0.067 0.000 0.186 77 N C 1.143 176.653 175.510 0.001 0.000 1.062 77 N CA 1.026 54.085 53.050 0.016 0.000 0.910 77 N CB 0.092 38.553 38.487 -0.044 0.000 0.958 77 N HN 0.460 nan 8.380 nan 0.000 0.445 78 A N -0.977 121.835 122.820 -0.012 0.000 2.147 78 A HA 0.442 4.721 4.320 -0.067 0.000 0.211 78 A C 1.943 179.462 177.584 -0.108 0.000 1.160 78 A CA 0.794 52.800 52.037 -0.051 0.000 0.781 78 A CB -0.046 18.925 19.000 -0.049 0.000 0.842 78 A HN 0.275 nan 8.150 nan 0.000 0.475 79 A N -1.401 121.328 122.820 -0.152 0.000 2.197 79 A HA 0.603 4.883 4.320 -0.067 0.000 0.210 79 A C 0.070 177.194 177.584 -0.766 0.000 1.180 79 A CA 0.217 51.986 52.037 -0.446 0.000 0.846 79 A CB 0.092 18.779 19.000 -0.522 0.000 0.884 79 A HN 0.319 nan 8.150 nan 0.000 0.487 80 F N -1.092 118.830 119.950 -0.046 0.000 2.569 80 F HA 0.645 5.133 4.527 -0.066 0.000 0.312 80 F C 0.359 176.123 175.800 -0.060 0.000 1.109 80 F CA -1.084 56.879 58.000 -0.061 0.000 0.919 80 F CB 1.603 40.552 39.000 -0.085 0.000 1.211 80 F HN 0.061 nan 8.300 nan 0.000 0.446 81 A N 2.788 125.685 122.820 0.128 0.000 2.371 81 A HA 0.662 4.942 4.320 -0.067 0.000 0.257 81 A C -0.461 177.188 177.584 0.109 0.000 1.089 81 A CA -0.503 51.583 52.037 0.081 0.000 0.794 81 A CB 0.414 19.448 19.000 0.057 0.000 1.029 81 A HN 0.766 nan 8.150 nan 0.000 0.488 82 K N 0.823 121.294 120.400 0.118 0.000 2.345 82 K HA 0.525 4.804 4.320 -0.067 0.000 0.255 82 K C -0.627 176.171 176.600 0.331 0.000 0.934 82 K CA -0.494 55.942 56.287 0.249 0.000 0.801 82 K CB 2.421 35.035 32.500 0.190 0.000 1.137 82 K HN 0.722 nan 8.250 nan 0.000 0.424 83 R N 4.120 124.811 120.500 0.317 0.000 2.502 83 R HA 0.393 4.693 4.340 -0.067 0.000 0.300 83 R C -1.159 175.204 176.300 0.104 0.000 0.984 83 R CA -0.497 55.732 56.100 0.214 0.000 0.882 83 R CB 0.908 31.264 30.300 0.094 0.000 1.180 83 R HN 0.606 nan 8.270 nan 0.000 0.444 84 I N 6.169 126.768 120.570 0.048 0.000 2.331 84 I HA 0.305 4.435 4.170 -0.067 0.000 0.292 84 I C -0.066 175.996 176.117 -0.093 0.000 0.998 84 I CA -0.635 60.575 61.300 -0.151 0.000 1.267 84 I CB 1.507 39.313 38.000 -0.324 0.000 1.386 84 I HN 0.492 nan 8.210 nan 0.000 0.476 85 I N 7.242 127.769 120.570 -0.071 0.000 2.382 85 I HA 0.304 4.434 4.170 -0.067 0.000 0.285 85 I C -0.367 175.779 176.117 0.048 0.000 1.007 85 I CA -0.583 60.736 61.300 0.031 0.000 1.142 85 I CB 1.167 39.247 38.000 0.133 0.000 1.289 85 I HN 0.321 nan 8.210 nan 0.000 0.453 86 L N 5.934 127.191 121.223 0.057 0.000 2.319 86 L HA 0.279 4.579 4.340 -0.067 0.000 0.280 86 L C 1.285 178.241 176.870 0.144 0.000 1.099 86 L CA -0.158 54.716 54.840 0.056 0.000 0.828 86 L CB 0.743 42.823 42.059 0.035 0.000 1.150 86 L HN 0.697 nan 8.230 nan 0.000 0.442 87 T N -3.353 111.293 114.554 0.154 0.000 2.990 87 T HA 0.132 4.441 4.350 -0.067 0.000 0.250 87 T C 0.601 175.386 174.700 0.141 0.000 1.041 87 T CA 0.143 62.387 62.100 0.240 0.000 1.010 87 T CB 0.285 69.365 68.868 0.354 0.000 1.003 87 T HN 0.562 nan 8.240 nan 0.000 0.499 88 D N 1.236 121.688 120.400 0.087 0.000 2.403 88 D HA 0.524 5.124 4.640 -0.067 0.000 0.280 88 D C 0.338 176.607 176.300 -0.052 0.000 1.091 88 D CA 0.185 54.197 54.000 0.019 0.000 0.884 88 D CB 0.857 41.697 40.800 0.066 0.000 1.427 88 D HN 0.545 nan 8.370 nan 0.000 0.504 89 A N 0.585 123.362 122.820 -0.071 0.000 2.455 89 A HA 0.603 4.882 4.320 -0.067 0.000 0.300 89 A C -0.271 177.296 177.584 -0.028 0.000 1.040 89 A CA -0.724 51.256 52.037 -0.095 0.000 0.697 89 A CB 0.942 19.774 19.000 -0.279 0.000 1.265 89 A HN 0.001 nan 8.150 nan 0.000 0.407 90 T N 0.867 115.429 114.554 0.013 0.000 2.897 90 T HA 0.641 4.950 4.350 -0.067 0.000 0.294 90 T C -2.618 172.101 174.700 0.031 0.000 1.004 90 T CA -1.557 60.578 62.100 0.058 0.000 1.106 90 T CB 0.692 69.612 68.868 0.086 0.000 0.949 90 T HN 0.329 nan 8.240 nan 0.000 0.520 91 P HA 0.226 nan 4.420 nan 0.000 0.275 91 P C -0.226 177.030 177.300 -0.074 0.000 1.227 91 P CA -0.642 62.419 63.100 -0.066 0.000 0.781 91 P CB 0.471 32.055 31.700 -0.193 0.000 0.906 92 N N 3.381 122.058 118.700 -0.038 0.000 2.514 92 N HA 0.092 4.792 4.740 -0.067 0.000 0.277 92 N C -1.612 173.858 175.510 -0.067 0.000 1.126 92 N CA -1.807 51.220 53.050 -0.038 0.000 0.978 92 N CB 0.789 39.269 38.487 -0.011 0.000 1.106 92 N HN 0.115 nan 8.380 nan 0.000 0.461 93 P HA -0.196 nan 4.420 nan 0.000 0.218 93 P C 0.913 178.184 177.300 -0.048 0.000 1.147 93 P CA 1.405 64.459 63.100 -0.077 0.000 0.827 93 P CB 0.311 31.983 31.700 -0.047 0.000 0.778 94 K N -0.468 119.913 120.400 -0.032 0.000 2.057 94 K HA -0.107 4.173 4.320 -0.067 0.000 0.206 94 K C 1.604 178.197 176.600 -0.012 0.000 1.050 94 K CA 1.279 57.553 56.287 -0.021 0.000 0.935 94 K CB -1.146 31.343 32.500 -0.018 0.000 0.715 94 K HN 0.247 nan 8.250 nan 0.000 0.439 95 D N 1.241 121.639 120.400 -0.004 0.000 2.149 95 D HA -0.140 4.460 4.640 -0.067 0.000 0.198 95 D C 1.964 178.324 176.300 0.100 0.000 0.990 95 D CA 0.785 54.808 54.000 0.037 0.000 0.839 95 D CB -0.141 40.684 40.800 0.041 0.000 0.948 95 D HN 0.144 nan 8.370 nan 0.000 0.460 96 L N 0.681 121.929 121.223 0.041 0.000 2.456 96 L HA -0.109 4.191 4.340 -0.067 0.000 0.224 96 L C 2.297 179.236 176.870 0.114 0.000 1.148 96 L CA 0.598 55.489 54.840 0.086 0.000 0.825 96 L CB -0.263 41.736 42.059 -0.100 0.000 0.937 96 L HN 0.000 nan 8.230 nan 0.000 0.450 97 Q N -0.620 119.202 119.800 0.037 0.000 2.436 97 Q HA -0.079 4.221 4.340 -0.067 0.000 0.209 97 Q C 1.928 177.900 176.000 -0.047 0.000 0.965 97 Q CA 0.905 56.711 55.803 0.004 0.000 0.910 97 Q CB 0.165 28.893 28.738 -0.016 0.000 0.980 97 Q HN 0.456 nan 8.270 nan 0.000 0.491 98 S N -0.184 115.438 115.700 -0.130 0.000 2.603 98 S HA 0.065 4.494 4.470 -0.067 0.000 0.220 98 S C 0.107 174.301 174.600 -0.676 0.000 0.967 98 S CA 0.267 58.219 58.200 -0.414 0.000 0.920 98 S CB 0.140 62.993 63.200 -0.578 0.000 0.773 98 S HN 0.222 nan 8.310 nan 0.000 0.529 99 F N 0.945 120.911 119.950 0.026 0.000 2.577 99 F HA 0.424 4.911 4.527 -0.068 0.000 0.342 99 F C 0.978 176.893 175.800 0.192 0.000 1.479 99 F CA -0.824 57.248 58.000 0.121 0.000 1.110 99 F CB 0.359 39.328 39.000 -0.051 0.000 1.306 99 F HN -0.132 nan 8.300 nan 0.000 0.554 100 K N 0.016 120.543 120.400 0.213 0.000 2.283 100 K HA -0.088 4.191 4.320 -0.067 0.000 0.202 100 K C 1.860 178.538 176.600 0.130 0.000 1.048 100 K CA 1.395 57.765 56.287 0.138 0.000 0.948 100 K CB 0.068 32.603 32.500 0.058 0.000 0.742 100 K HN 0.393 nan 8.250 nan 0.000 0.458 101 S N -0.110 115.687 115.700 0.163 0.000 2.603 101 S HA 0.071 4.501 4.470 -0.067 0.000 0.220 101 S C 0.315 174.858 174.600 -0.095 0.000 0.967 101 S CA -0.144 58.059 58.200 0.004 0.000 0.920 101 S CB -0.134 63.022 63.200 -0.073 0.000 0.773 101 S HN -0.026 nan 8.310 nan 0.000 0.529 102 F N 2.359 122.346 119.950 0.062 0.000 2.399 102 F HA 0.488 4.975 4.527 -0.067 0.000 0.334 102 F C 0.625 176.415 175.800 -0.018 0.000 1.097 102 F CA -1.001 57.024 58.000 0.042 0.000 1.076 102 F CB 1.038 40.099 39.000 0.102 0.000 1.162 102 F HN -0.244 nan 8.300 nan 0.000 0.495 103 K N 3.387 123.814 120.400 0.045 0.000 2.267 103 K HA 0.106 4.386 4.320 -0.067 0.000 0.282 103 K C -1.022 175.628 176.600 0.083 0.000 1.078 103 K CA -0.565 55.661 56.287 -0.101 0.000 0.903 103 K CB 0.701 32.832 32.500 -0.614 0.000 1.111 103 K HN 0.541 nan 8.250 nan 0.000 0.475 104 Y N 3.594 123.887 120.300 -0.012 0.000 2.674 104 Y HA 0.067 4.577 4.550 -0.067 0.000 0.354 104 Y C -0.438 175.476 175.900 0.024 0.000 1.089 104 Y CA -0.281 57.826 58.100 0.011 0.000 1.444 104 Y CB 0.208 38.674 38.460 0.010 0.000 1.187 104 Y HN 0.178 nan 8.280 nan 0.000 0.523 105 V N 7.397 127.191 119.914 -0.200 0.000 2.555 105 V HA 0.299 4.379 4.120 -0.067 0.000 0.302 105 V C 0.138 176.070 176.094 -0.269 0.000 1.038 105 V CA -1.302 60.912 62.300 -0.144 0.000 0.887 105 V CB 1.597 33.443 31.823 0.038 0.000 0.991 105 V HN 0.638 nan 8.190 nan 0.000 0.434 106 M N 4.871 124.349 119.600 -0.203 0.000 2.245 106 M HA 0.233 4.673 4.480 -0.067 0.000 0.330 106 M C -1.400 174.830 176.300 -0.117 0.000 1.098 106 M CA -2.125 53.072 55.300 -0.172 0.000 1.172 106 M CB 0.396 32.935 32.600 -0.102 0.000 1.467 106 M HN 0.304 nan 8.290 nan 0.000 0.454 107 P HA -0.125 nan 4.420 nan 0.000 0.221 107 P C 0.537 177.776 177.300 -0.100 0.000 1.145 107 P CA 1.223 64.242 63.100 -0.135 0.000 0.795 107 P CB 0.249 31.915 31.700 -0.057 0.000 0.775 108 E N -0.639 119.526 120.200 -0.058 0.000 2.371 108 E HA -0.019 4.290 4.350 -0.067 0.000 0.194 108 E C 0.434 177.012 176.600 -0.037 0.000 1.012 108 E CA 0.480 56.855 56.400 -0.041 0.000 0.860 108 E CB -0.313 29.371 29.700 -0.027 0.000 0.811 108 E HN 0.479 nan 8.360 nan 0.000 0.502 109 E N 0.356 120.533 120.200 -0.038 0.000 2.283 109 E HA 0.226 4.535 4.350 -0.067 0.000 0.267 109 E C -0.508 176.074 176.600 -0.030 0.000 1.045 109 E CA -0.313 56.072 56.400 -0.024 0.000 0.884 109 E CB 0.811 30.510 29.700 -0.003 0.000 1.106 109 E HN -0.161 nan 8.360 nan 0.000 0.408 110 D N 1.657 122.038 120.400 -0.032 0.000 2.513 110 D HA 0.135 4.735 4.640 -0.067 0.000 0.295 110 D C -1.184 175.073 176.300 -0.071 0.000 1.202 110 D CA -0.355 53.623 54.000 -0.036 0.000 0.849 110 D CB 0.056 40.843 40.800 -0.021 0.000 1.116 110 D HN 0.185 nan 8.370 nan 0.000 0.502 111 K N 0.609 120.952 120.400 -0.095 0.000 2.138 111 K HA 0.214 4.494 4.320 -0.067 0.000 0.263 111 K C 0.079 176.534 176.600 -0.241 0.000 0.965 111 K CA -0.744 55.387 56.287 -0.260 0.000 0.868 111 K CB 1.721 33.950 32.500 -0.451 0.000 1.083 111 K HN -0.025 nan 8.250 nan 0.000 0.443 112 D N 2.680 122.896 120.400 -0.306 0.000 2.690 112 D HA 0.075 4.675 4.640 -0.067 0.000 0.236 112 D C -0.501 175.722 176.300 -0.130 0.000 1.218 112 D CA -0.358 53.545 54.000 -0.162 0.000 0.829 112 D CB -0.376 40.352 40.800 -0.120 0.000 1.009 112 D HN 0.232 nan 8.370 nan 0.000 0.482 113 F N 0.381 120.329 119.950 -0.004 0.000 2.589 113 F HA 0.102 4.589 4.527 -0.067 0.000 0.352 113 F C 1.885 177.674 175.800 -0.017 0.000 1.168 113 F CA -0.152 57.842 58.000 -0.010 0.000 1.353 113 F CB 0.503 39.504 39.000 0.001 0.000 1.116 113 F HN 0.052 nan 8.300 nan 0.000 0.608 114 A N 2.820 125.754 122.820 0.190 0.000 2.016 114 A HA 0.230 4.509 4.320 -0.067 0.000 0.217 114 A C 0.365 177.952 177.584 0.005 0.000 1.162 114 A CA 0.812 52.884 52.037 0.059 0.000 0.662 114 A CB -0.332 18.673 19.000 0.009 0.000 0.812 114 A HN 0.544 nan 8.150 nan 0.000 0.450 115 L N 0.344 121.549 121.223 -0.030 0.000 2.476 115 L HA 0.434 4.734 4.340 -0.067 0.000 0.269 115 L C -1.009 175.883 176.870 0.037 0.000 0.965 115 L CA -0.627 54.104 54.840 -0.182 0.000 0.845 115 L CB 1.896 43.498 42.059 -0.762 0.000 1.259 115 L HN 0.545 nan 8.230 nan 0.000 0.403 116 Q N 3.128 123.121 119.800 0.321 0.000 2.482 116 Q HA 0.771 5.071 4.340 -0.067 0.000 0.286 116 Q C -1.608 174.590 176.000 0.330 0.000 1.007 116 Q CA -0.982 55.011 55.803 0.317 0.000 0.801 116 Q CB 3.072 31.945 28.738 0.226 0.000 1.455 116 Q HN 0.507 nan 8.270 nan 0.000 0.398 117 I N 1.235 121.927 120.570 0.204 0.000 2.509 117 I HA 0.541 4.671 4.170 -0.067 0.000 0.293 117 I C -1.045 175.087 176.117 0.026 0.000 1.020 117 I CA -1.274 60.077 61.300 0.085 0.000 1.088 117 I CB 2.381 40.424 38.000 0.073 0.000 1.267 117 I HN 0.420 nan 8.210 nan 0.000 0.430 118 V N 7.060 126.963 119.914 -0.019 0.000 2.483 118 V HA 0.365 4.444 4.120 -0.067 0.000 0.297 118 V C -2.364 173.720 176.094 -0.017 0.000 1.027 118 V CA -1.719 60.526 62.300 -0.092 0.000 0.855 118 V CB 1.868 33.633 31.823 -0.097 0.000 0.995 118 V HN 0.543 nan 8.190 nan 0.000 0.424 119 P HA 0.218 nan 4.420 nan 0.000 0.276 119 P C -0.665 176.733 177.300 0.164 0.000 1.264 119 P CA 0.074 63.224 63.100 0.083 0.000 0.769 119 P CB 0.593 32.344 31.700 0.086 0.000 0.840 120 F N 4.303 124.216 119.950 -0.063 0.000 2.790 120 F HA 0.131 4.617 4.527 -0.068 0.000 0.371 120 F C 1.240 176.957 175.800 -0.138 0.000 1.293 120 F CA -0.672 57.245 58.000 -0.137 0.000 1.205 120 F CB -0.076 38.806 39.000 -0.195 0.000 1.047 120 F HN 0.145 nan 8.300 nan 0.000 0.510 121 N N -0.564 118.079 118.700 -0.095 0.000 2.197 121 N HA -0.081 4.619 4.740 -0.067 0.000 0.184 121 N C 0.418 175.794 175.510 -0.223 0.000 1.030 121 N CA 0.705 53.670 53.050 -0.142 0.000 0.851 121 N CB -0.645 37.809 38.487 -0.056 0.000 1.003 121 N HN 0.197 nan 8.380 nan 0.000 0.430 122 D N 0.692 120.993 120.400 -0.164 0.000 2.367 122 D HA 0.067 4.667 4.640 -0.067 0.000 0.255 122 D C 0.436 176.568 176.300 -0.280 0.000 1.300 122 D CA 0.044 53.949 54.000 -0.158 0.000 0.959 122 D CB 0.257 41.013 40.800 -0.073 0.000 1.064 122 D HN 0.311 nan 8.370 nan 0.000 0.509 123 R N 3.455 123.731 120.500 -0.374 0.000 2.521 123 R HA 0.027 4.327 4.340 -0.067 0.000 0.289 123 R C -0.129 175.960 176.300 -0.352 0.000 0.936 123 R CA -0.525 55.153 56.100 -0.704 0.000 1.089 123 R CB 0.290 29.955 30.300 -1.058 0.000 1.348 123 R HN 0.464 nan 8.270 nan 0.000 0.536 124 Y N 1.863 121.996 120.300 -0.279 0.000 2.526 124 Y HA -0.052 4.458 4.550 -0.067 0.000 0.330 124 Y C 0.433 176.258 175.900 -0.125 0.000 1.156 124 Y CA 0.769 58.763 58.100 -0.178 0.000 1.419 124 Y CB 0.396 38.779 38.460 -0.129 0.000 1.250 124 Y HN 0.331 nan 8.280 nan 0.000 0.540 125 N N 2.313 120.641 118.700 -0.621 0.000 2.778 125 N HA -0.275 4.424 4.740 -0.067 0.000 0.249 125 N C -1.093 174.258 175.510 -0.265 0.000 1.069 125 N CA 1.416 54.119 53.050 -0.578 0.000 0.831 125 N CB -0.414 37.564 38.487 -0.848 0.000 1.142 125 N HN 0.717 nan 8.380 nan 0.000 0.573 126 R N -0.941 119.460 120.500 -0.164 0.000 2.873 126 R HA 0.732 5.032 4.340 -0.067 0.000 0.264 126 R C -0.173 176.183 176.300 0.094 0.000 1.026 126 R CA -0.163 55.921 56.100 -0.026 0.000 1.002 126 R CB 1.641 31.958 30.300 0.028 0.000 1.174 126 R HN 0.227 nan 8.270 nan 0.000 0.488 127 T N -1.887 112.739 114.554 0.120 0.000 2.903 127 T HA 0.566 4.876 4.350 -0.067 0.000 0.299 127 T C -0.557 174.028 174.700 -0.192 0.000 1.093 127 T CA -0.775 61.356 62.100 0.052 0.000 1.002 127 T CB 1.394 70.229 68.868 -0.055 0.000 1.127 127 T HN 0.484 nan 8.240 nan 0.000 0.488 128 I N 1.988 122.273 120.570 -0.475 0.000 2.441 128 I HA 0.513 4.642 4.170 -0.067 0.000 0.295 128 I C -2.684 173.272 176.117 -0.268 0.000 0.994 128 I CA -3.078 57.863 61.300 -0.599 0.000 1.144 128 I CB 2.586 39.933 38.000 -1.089 0.000 1.314 128 I HN 0.442 nan 8.210 nan 0.000 0.445 129 P HA 0.156 nan 4.420 nan 0.000 0.276 129 P C -1.247 176.084 177.300 0.051 0.000 1.235 129 P CA -0.093 62.995 63.100 -0.020 0.000 0.772 129 P CB 0.881 32.576 31.700 -0.009 0.000 0.871 130 V N 3.387 123.410 119.914 0.181 0.000 2.407 130 V HA 0.561 4.641 4.120 -0.067 0.000 0.291 130 V C 0.414 176.709 176.094 0.335 0.000 1.018 130 V CA -0.883 61.593 62.300 0.294 0.000 0.842 130 V CB 1.320 33.413 31.823 0.449 0.000 0.996 130 V HN 0.632 nan 8.190 nan 0.000 0.426 131 A N 3.900 126.794 122.820 0.122 0.000 2.332 131 A HA 0.397 4.677 4.320 -0.067 0.000 0.258 131 A C 1.413 178.793 177.584 -0.341 0.000 1.087 131 A CA -0.086 51.937 52.037 -0.024 0.000 0.802 131 A CB 0.312 19.296 19.000 -0.025 0.000 1.042 131 A HN 0.935 nan 8.150 nan 0.000 0.489 132 K N -0.273 119.641 120.400 -0.809 0.000 2.113 132 K HA -0.194 4.086 4.320 -0.067 0.000 0.208 132 K C 0.408 176.558 176.600 -0.750 0.000 1.047 132 K CA 1.932 57.477 56.287 -1.237 0.000 0.928 132 K CB -0.187 31.681 32.500 -1.053 0.000 0.716 132 K HN 0.832 nan 8.250 nan 0.000 0.446 133 H N 0.240 119.169 119.070 -0.234 0.000 2.469 133 H HA 0.141 4.657 4.556 -0.067 0.000 0.286 133 H C -0.675 174.585 175.328 -0.114 0.000 1.106 133 H CA -0.386 55.587 56.048 -0.124 0.000 1.055 133 H CB 0.240 29.955 29.762 -0.079 0.000 1.618 133 H HN 0.136 nan 8.280 nan 0.000 0.559 134 D N 1.613 121.956 120.400 -0.095 0.000 2.371 134 D HA 0.157 4.757 4.640 -0.067 0.000 0.256 134 D C 0.366 176.474 176.300 -0.321 0.000 1.193 134 D CA 0.272 54.133 54.000 -0.232 0.000 0.881 134 D CB 1.073 41.710 40.800 -0.272 0.000 1.143 134 D HN 0.270 nan 8.370 nan 0.000 0.473 135 I N 3.035 123.382 120.570 -0.372 0.000 2.441 135 I HA 0.310 4.440 4.170 -0.067 0.000 0.295 135 I C -0.266 175.564 176.117 -0.478 0.000 0.994 135 I CA -0.830 60.300 61.300 -0.284 0.000 1.144 135 I CB 1.147 39.058 38.000 -0.149 0.000 1.314 135 I HN 0.096 nan 8.210 nan 0.000 0.445 136 F N 5.806 125.702 119.950 -0.090 0.000 2.450 136 F HA 0.553 5.039 4.527 -0.068 0.000 0.332 136 F C 0.102 175.806 175.800 -0.159 0.000 1.093 136 F CA -0.589 57.329 58.000 -0.136 0.000 1.003 136 F CB 1.419 40.326 39.000 -0.155 0.000 1.151 136 F HN 0.138 nan 8.300 nan 0.000 0.474 137 I N 3.141 123.695 120.570 -0.026 0.000 2.390 137 I HA 0.498 4.627 4.170 -0.067 0.000 0.283 137 I C -0.220 175.832 176.117 -0.108 0.000 1.016 137 I CA -0.598 60.655 61.300 -0.077 0.000 1.151 137 I CB 1.159 39.076 38.000 -0.138 0.000 1.293 137 I HN 0.676 nan 8.210 nan 0.000 0.458 138 A N 4.346 127.096 122.820 -0.117 0.000 2.279 138 A HA 0.785 5.064 4.320 -0.067 0.000 0.303 138 A C 0.687 178.234 177.584 -0.061 0.000 1.108 138 A CA 0.020 51.932 52.037 -0.209 0.000 0.830 138 A CB 0.863 19.580 19.000 -0.471 0.000 1.106 138 A HN 0.784 nan 8.150 nan 0.000 0.493 139 T N -1.133 113.352 114.554 -0.115 0.000 3.426 139 T HA 0.559 4.869 4.350 -0.067 0.000 0.195 139 T C 1.028 175.703 174.700 -0.043 0.000 0.963 139 T CA 0.608 62.699 62.100 -0.015 0.000 1.154 139 T CB -0.901 67.927 68.868 -0.066 0.000 1.377 139 T HN 1.615 nan 8.240 nan 0.000 0.342 140 A N 2.741 125.348 122.820 -0.355 0.000 2.520 140 A HA 0.345 4.624 4.320 -0.067 0.000 0.235 140 A C 1.395 178.630 177.584 -0.580 0.000 1.065 140 A CA 0.035 51.654 52.037 -0.697 0.000 0.764 140 A CB -0.467 17.451 19.000 -1.803 0.000 1.002 140 A HN 0.821 nan 8.150 nan 0.000 0.502 141 W N 1.956 123.110 121.300 -0.243 0.000 2.331 141 W HA -0.250 4.369 4.660 -0.069 0.000 0.291 141 W C 1.292 177.775 176.519 -0.060 0.000 1.214 141 W CA 1.543 58.868 57.345 -0.034 0.000 1.228 141 W CB -0.960 28.517 29.460 0.027 0.000 1.135 141 W HN 0.932 nan 8.180 nan 0.000 0.537 142 W N 3.076 123.734 121.300 -1.070 0.000 2.658 142 W HA 0.078 4.697 4.660 -0.069 0.000 0.263 142 W C 2.325 178.554 176.519 -0.483 0.000 1.274 142 W CA 2.359 59.030 57.345 -1.123 0.000 1.343 142 W CB -1.419 27.146 29.460 -1.491 0.000 1.106 142 W HN -0.119 nan 8.180 nan 0.000 0.615 143 T N -1.687 112.431 114.554 -0.726 0.000 2.942 143 T HA 0.122 4.431 4.350 -0.067 0.000 0.265 143 T C 1.930 176.336 174.700 -0.491 0.000 1.062 143 T CA 1.343 63.126 62.100 -0.528 0.000 1.139 143 T CB -0.645 67.910 68.868 -0.523 0.000 0.883 143 T HN 0.219 nan 8.240 nan 0.000 0.468 144 A N 0.216 122.741 122.820 -0.493 0.000 1.929 144 A HA 0.113 4.392 4.320 -0.067 0.000 0.216 144 A C 2.107 179.457 177.584 -0.390 0.000 1.176 144 A CA 1.081 52.755 52.037 -0.604 0.000 0.628 144 A CB -1.187 17.163 19.000 -1.083 0.000 0.816 144 A HN 0.576 nan 8.150 nan 0.000 0.444 145 Y N 0.817 120.946 120.300 -0.285 0.000 2.128 145 Y HA -0.206 4.304 4.550 -0.067 0.000 0.284 145 Y C 2.649 178.409 175.900 -0.233 0.000 1.154 145 Y CA 1.648 59.663 58.100 -0.141 0.000 1.149 145 Y CB -0.399 38.091 38.460 0.050 0.000 0.976 145 Y HN 0.322 nan 8.280 nan 0.000 0.505 146 A N 0.393 123.113 122.820 -0.168 0.000 1.858 146 A HA -0.129 4.150 4.320 -0.067 0.000 0.216 146 A C 2.444 179.700 177.584 -0.547 0.000 1.190 146 A CA 1.984 53.796 52.037 -0.375 0.000 0.617 146 A CB -1.635 16.910 19.000 -0.759 0.000 0.827 146 A HN 0.622 nan 8.150 nan 0.000 0.443 147 A N -0.446 121.993 122.820 -0.635 0.000 1.903 147 A HA -0.305 3.975 4.320 -0.067 0.000 0.219 147 A C 2.120 179.387 177.584 -0.529 0.000 1.191 147 A CA 1.991 53.620 52.037 -0.680 0.000 0.638 147 A CB -0.771 17.901 19.000 -0.545 0.000 0.823 147 A HN 0.690 nan 8.150 nan 0.000 0.451 148 Q N -1.196 118.285 119.800 -0.532 0.000 2.170 148 Q HA -0.143 4.156 4.340 -0.067 0.000 0.203 148 Q C 2.301 178.133 176.000 -0.281 0.000 0.976 148 Q CA 1.498 56.965 55.803 -0.560 0.000 0.858 148 Q CB -0.142 28.086 28.738 -0.849 0.000 0.907 148 Q HN 0.633 nan 8.270 nan 0.000 0.433 149 R N 0.183 120.507 120.500 -0.293 0.000 2.115 149 R HA 0.008 4.307 4.340 -0.067 0.000 0.226 149 R C 2.104 178.369 176.300 -0.059 0.000 1.100 149 R CA 0.791 56.799 56.100 -0.154 0.000 0.980 149 R CB 0.002 30.196 30.300 -0.177 0.000 0.875 149 R HN 0.245 nan 8.270 nan 0.000 0.445 150 I N -0.105 120.364 120.570 -0.168 0.000 2.252 150 I HA -0.235 3.895 4.170 -0.067 0.000 0.245 150 I C 1.897 178.085 176.117 0.118 0.000 1.102 150 I CA 1.016 62.259 61.300 -0.096 0.000 1.385 150 I CB -0.118 37.595 38.000 -0.478 0.000 1.064 150 I HN -0.015 nan 8.210 nan 0.000 0.414 151 V N 0.014 119.941 119.914 0.023 0.000 2.490 151 V HA -0.279 3.800 4.120 -0.067 0.000 0.250 151 V C 2.579 178.774 176.094 0.169 0.000 1.061 151 V CA 2.073 64.456 62.300 0.138 0.000 1.064 151 V CB -0.514 31.378 31.823 0.116 0.000 0.670 151 V HN 0.466 nan 8.190 nan 0.000 0.461 152 S N -1.049 114.742 115.700 0.152 0.000 2.345 152 S HA -0.270 4.159 4.470 -0.067 0.000 0.220 152 S C 1.700 176.404 174.600 0.174 0.000 1.031 152 S CA 1.901 60.188 58.200 0.146 0.000 0.996 152 S CB -0.479 62.795 63.200 0.122 0.000 0.882 152 S HN 0.752 nan 8.310 nan 0.000 0.445 153 W N 1.896 123.217 121.300 0.036 0.000 2.335 153 W HA -0.149 4.471 4.660 -0.067 0.000 0.311 153 W C 2.482 179.055 176.519 0.090 0.000 1.213 153 W CA 1.860 59.234 57.345 0.048 0.000 1.274 153 W CB -0.723 28.763 29.460 0.043 0.000 1.148 153 W HN 0.430 nan 8.180 nan 0.000 0.498 154 Q N -0.003 119.999 119.800 0.337 0.000 2.045 154 Q HA -0.299 4.001 4.340 -0.067 0.000 0.206 154 Q C 2.511 178.526 176.000 0.024 0.000 0.991 154 Q CA 2.602 58.510 55.803 0.176 0.000 0.851 154 Q CB -0.738 28.223 28.738 0.371 0.000 0.911 154 Q HN 0.297 nan 8.270 nan 0.000 0.418 155 S N -0.126 115.601 115.700 0.046 0.000 2.383 155 S HA -0.174 4.256 4.470 -0.067 0.000 0.229 155 S C 1.300 175.868 174.600 -0.052 0.000 1.030 155 S CA 1.696 59.906 58.200 0.017 0.000 1.002 155 S CB -0.256 62.970 63.200 0.044 0.000 0.829 155 S HN 0.422 nan 8.310 nan 0.000 0.467 156 D N 0.272 120.599 120.400 -0.121 0.000 2.162 156 D HA 0.029 4.629 4.640 -0.067 0.000 0.203 156 D C 2.036 178.170 176.300 -0.278 0.000 0.967 156 D CA 1.314 55.218 54.000 -0.161 0.000 0.840 156 D CB -0.716 40.004 40.800 -0.132 0.000 0.972 156 D HN 0.408 nan 8.370 nan 0.000 0.482 157 T N -0.440 113.801 114.554 -0.521 0.000 2.904 157 T HA -0.095 4.215 4.350 -0.067 0.000 0.267 157 T C 1.291 175.615 174.700 -0.627 0.000 1.059 157 T CA 0.787 62.456 62.100 -0.719 0.000 1.137 157 T CB -0.129 67.929 68.868 -1.350 0.000 0.879 157 T HN 0.206 nan 8.240 nan 0.000 0.467 158 Y N 0.429 120.540 120.300 -0.314 0.000 2.458 158 Y HA 0.418 4.928 4.550 -0.067 0.000 0.256 158 Y C 1.679 177.494 175.900 -0.141 0.000 1.159 158 Y CA -0.585 57.392 58.100 -0.205 0.000 1.261 158 Y CB 0.112 38.450 38.460 -0.203 0.000 1.119 158 Y HN 0.249 nan 8.280 nan 0.000 0.524 159 G N 2.335 111.120 108.800 -0.025 0.000 2.350 159 G HA2 -0.288 3.632 3.960 -0.067 0.000 0.298 159 G HA3 -0.288 3.632 3.960 -0.067 0.000 0.298 159 G C -0.017 174.887 174.900 0.007 0.000 1.037 159 G CA 0.726 45.815 45.100 -0.019 0.000 1.074 159 G HN 0.539 nan 8.290 nan 0.000 0.511 160 I N -3.337 117.241 120.570 0.012 0.000 2.892 160 I HA 0.826 4.956 4.170 -0.067 0.000 0.306 160 I C -2.474 173.653 176.117 0.016 0.000 1.078 160 I CA -3.493 57.812 61.300 0.009 0.000 1.032 160 I CB 2.052 40.040 38.000 -0.020 0.000 1.229 160 I HN -0.102 nan 8.210 nan 0.000 0.435 161 P HA 0.254 nan 4.420 nan 0.000 0.269 161 P C -2.541 174.788 177.300 0.048 0.000 1.209 161 P CA -0.683 62.438 63.100 0.035 0.000 0.776 161 P CB -0.370 31.354 31.700 0.041 0.000 0.876 162 P HA 0.029 nan 4.420 nan 0.000 0.264 162 P C -0.257 177.107 177.300 0.106 0.000 1.193 162 P CA 0.444 63.600 63.100 0.094 0.000 0.763 162 P CB 0.219 31.983 31.700 0.108 0.000 0.810 163 N N 2.435 121.205 118.700 0.118 0.000 2.508 163 N HA 0.089 4.788 4.740 -0.067 0.000 0.264 163 N C 0.180 175.780 175.510 0.151 0.000 1.216 163 N CA -0.079 53.044 53.050 0.122 0.000 0.943 163 N CB 0.404 38.960 38.487 0.116 0.000 1.113 163 N HN 0.284 nan 8.380 nan 0.000 0.447 164 K N 1.234 121.718 120.400 0.140 0.000 2.436 164 K HA 0.174 4.454 4.320 -0.067 0.000 0.275 164 K C 0.102 176.790 176.600 0.147 0.000 0.999 164 K CA 0.325 56.707 56.287 0.158 0.000 0.980 164 K CB 0.590 33.176 32.500 0.144 0.000 0.919 164 K HN 0.414 nan 8.250 nan 0.000 0.484 165 I N 3.000 123.668 120.570 0.164 0.000 2.460 165 I HA 0.159 4.288 4.170 -0.067 0.000 0.298 165 I C -0.649 175.537 176.117 0.116 0.000 0.989 165 I CA -1.141 60.224 61.300 0.108 0.000 1.173 165 I CB 1.348 39.361 38.000 0.022 0.000 1.338 165 I HN 0.295 nan 8.210 nan 0.000 0.456 166 L N 7.232 128.499 121.223 0.073 0.000 2.262 166 L HA 0.340 4.640 4.340 -0.067 0.000 0.288 166 L C -1.170 175.770 176.870 0.117 0.000 1.035 166 L CA -0.294 54.603 54.840 0.096 0.000 0.820 166 L CB 0.431 42.525 42.059 0.058 0.000 1.204 166 L HN 0.331 nan 8.230 nan 0.000 0.424 167 Y N 6.387 126.667 120.300 -0.033 0.000 2.417 167 Y HA 0.439 4.950 4.550 -0.065 0.000 0.336 167 Y C -0.141 175.674 175.900 -0.140 0.000 0.961 167 Y CA -1.644 56.407 58.100 -0.082 0.000 1.215 167 Y CB 0.788 39.206 38.460 -0.070 0.000 1.120 167 Y HN 0.460 nan 8.280 nan 0.000 0.499 168 I N 8.066 128.783 120.570 0.245 0.000 2.278 168 I HA 0.157 4.286 4.170 -0.067 0.000 0.296 168 I C -0.148 175.968 176.117 -0.002 0.000 1.121 168 I CA 0.054 61.419 61.300 0.109 0.000 1.267 168 I CB 0.068 38.169 38.000 0.169 0.000 1.447 168 I HN 0.405 nan 8.210 nan 0.000 0.509 169 I N 6.258 126.638 120.570 -0.316 0.000 2.308 169 I HA 0.052 4.181 4.170 -0.067 0.000 0.293 169 I C 1.093 177.133 176.117 -0.127 0.000 1.078 169 I CA -0.012 61.036 61.300 -0.420 0.000 1.292 169 I CB 1.041 38.478 38.000 -0.939 0.000 1.423 169 I HN 0.569 nan 8.210 nan 0.000 0.493 170 Q N 2.894 122.698 119.800 0.008 0.000 2.354 170 Q HA 0.072 4.371 4.340 -0.067 0.000 0.203 170 Q C -0.128 175.838 176.000 -0.058 0.000 0.933 170 Q CA 1.088 56.923 55.803 0.053 0.000 0.901 170 Q CB 0.399 29.215 28.738 0.130 0.000 1.007 170 Q HN 0.684 nan 8.270 nan 0.000 0.495 171 D N -2.729 117.682 120.400 0.018 0.000 2.725 171 D HA 0.044 4.643 4.640 -0.067 0.000 0.292 171 D C -1.607 174.803 176.300 0.183 0.000 1.288 171 D CA -0.721 53.306 54.000 0.045 0.000 0.784 171 D CB 0.257 41.112 40.800 0.091 0.000 1.308 171 D HN -0.024 nan 8.370 nan 0.000 0.429 172 F N 2.232 122.210 119.950 0.047 0.000 2.652 172 F HA 0.200 4.686 4.527 -0.069 0.000 0.352 172 F C 1.526 177.191 175.800 -0.224 0.000 1.259 172 F CA 0.088 58.115 58.000 0.045 0.000 1.249 172 F CB 0.077 39.024 39.000 -0.088 0.000 1.628 172 F HN 0.267 nan 8.300 nan 0.000 0.654 173 E N 3.198 123.089 120.200 -0.514 0.000 2.209 173 E HA -0.179 4.131 4.350 -0.067 0.000 0.196 173 E C -0.809 175.312 176.600 -0.798 0.000 0.993 173 E CA 0.791 56.581 56.400 -1.018 0.000 0.819 173 E CB -0.884 28.621 29.700 -0.324 0.000 0.745 173 E HN 0.548 nan 8.360 nan 0.000 0.477 174 P HA -0.170 nan 4.420 nan 0.000 0.218 174 P C 1.356 178.538 177.300 -0.196 0.000 1.146 174 P CA 1.623 64.271 63.100 -0.754 0.000 0.813 174 P CB -0.256 30.568 31.700 -1.461 0.000 0.778 175 G N -1.782 106.939 108.800 -0.131 0.000 2.559 175 G HA2 -0.193 3.727 3.960 -0.067 0.000 0.216 175 G HA3 -0.193 3.727 3.960 -0.067 0.000 0.216 175 G C 1.110 176.164 174.900 0.257 0.000 1.126 175 G CA -0.074 45.152 45.100 0.210 0.000 0.778 175 G HN 0.296 nan 8.290 nan 0.000 0.543 176 F N -0.950 118.972 119.950 -0.047 0.000 2.748 176 F HA 0.233 4.716 4.527 -0.072 0.000 0.299 176 F C 0.262 175.771 175.800 -0.485 0.000 1.154 176 F CA -0.371 57.446 58.000 -0.305 0.000 1.446 176 F CB 0.074 38.794 39.000 -0.467 0.000 1.112 176 F HN 0.043 nan 8.300 nan 0.000 0.584 177 Y N 0.028 120.509 120.300 0.301 0.000 2.499 177 Y HA 0.251 4.763 4.550 -0.064 0.000 0.347 177 Y C 0.120 176.160 175.900 0.233 0.000 0.987 177 Y CA -1.762 56.485 58.100 0.245 0.000 1.044 177 Y CB 0.977 39.571 38.460 0.223 0.000 1.245 177 Y HN -0.113 nan 8.280 nan 0.000 0.461 178 Q N 0.612 120.579 119.800 0.279 0.000 2.471 178 Q HA 0.125 4.424 4.340 -0.067 0.000 0.223 178 Q C -0.829 175.252 176.000 0.135 0.000 1.045 178 Q CA -0.694 55.169 55.803 0.101 0.000 0.956 178 Q CB 0.746 29.522 28.738 0.063 0.000 1.249 178 Q HN 0.597 nan 8.270 nan 0.000 0.549 179 W N 2.024 123.235 121.300 -0.149 0.000 2.443 179 W HA 0.129 4.752 4.660 -0.062 0.000 0.335 179 W C 0.055 176.519 176.519 -0.092 0.000 1.382 179 W CA 0.842 58.000 57.345 -0.312 0.000 1.305 179 W CB -0.633 28.650 29.460 -0.295 0.000 1.283 179 W HN 0.880 nan 8.180 nan 0.000 0.567 180 S N 0.002 115.819 115.700 0.195 0.000 2.683 180 S HA 0.205 4.634 4.470 -0.067 0.000 0.264 180 S C 0.591 175.236 174.600 0.075 0.000 1.066 180 S CA -0.307 57.967 58.200 0.122 0.000 0.846 180 S CB 0.663 63.937 63.200 0.124 0.000 1.114 180 S HN 0.102 nan 8.310 nan 0.000 0.476 181 S N 0.771 116.478 115.700 0.012 0.000 2.359 181 S HA -0.208 4.222 4.470 -0.067 0.000 0.222 181 S C 1.849 176.361 174.600 -0.146 0.000 1.038 181 S CA 2.328 60.503 58.200 -0.041 0.000 1.051 181 S CB -0.829 62.346 63.200 -0.041 0.000 0.944 181 S HN 0.709 nan 8.310 nan 0.000 0.433 182 Q N -0.214 119.438 119.800 -0.246 0.000 2.152 182 Q HA -0.146 4.154 4.340 -0.067 0.000 0.206 182 Q C 1.830 177.379 176.000 -0.751 0.000 0.985 182 Q CA 1.764 57.196 55.803 -0.619 0.000 0.863 182 Q CB -0.532 27.596 28.738 -1.016 0.000 0.904 182 Q HN 0.733 nan 8.270 nan 0.000 0.422 183 Y N 0.157 120.205 120.300 -0.420 0.000 2.114 183 Y HA -0.250 4.258 4.550 -0.070 0.000 0.284 183 Y C 2.039 177.784 175.900 -0.257 0.000 1.143 183 Y CA 1.700 59.675 58.100 -0.210 0.000 1.135 183 Y CB -0.125 38.401 38.460 0.111 0.000 0.980 183 Y HN 0.078 nan 8.280 nan 0.000 0.499 184 V N -1.473 118.465 119.914 0.039 0.000 2.453 184 V HA -0.205 3.875 4.120 -0.067 0.000 0.247 184 V C 2.094 178.088 176.094 -0.166 0.000 1.048 184 V CA 1.748 64.051 62.300 0.005 0.000 1.049 184 V CB -1.049 30.820 31.823 0.078 0.000 0.672 184 V HN 0.464 nan 8.190 nan 0.000 0.457 185 L N 0.861 121.907 121.223 -0.295 0.000 2.017 185 L HA -0.043 4.256 4.340 -0.067 0.000 0.208 185 L C 3.110 179.633 176.870 -0.578 0.000 1.073 185 L CA 1.739 56.396 54.840 -0.305 0.000 0.745 185 L CB -1.006 40.849 42.059 -0.340 0.000 0.894 185 L HN 0.415 nan 8.230 nan 0.000 0.432 186 A N -0.081 121.933 122.820 -1.343 0.000 1.883 186 A HA -0.292 3.988 4.320 -0.067 0.000 0.217 186 A C 2.295 179.402 177.584 -0.795 0.000 1.186 186 A CA 2.126 53.295 52.037 -1.446 0.000 0.624 186 A CB -0.631 17.319 19.000 -1.751 0.000 0.822 186 A HN 0.503 nan 8.150 nan 0.000 0.444 187 E N 0.328 120.134 120.200 -0.656 0.000 2.106 187 E HA -0.175 4.134 4.350 -0.067 0.000 0.192 187 E C 2.150 178.633 176.600 -0.196 0.000 0.984 187 E CA 1.477 57.630 56.400 -0.412 0.000 0.806 187 E CB -0.161 29.455 29.700 -0.139 0.000 0.750 187 E HN 0.732 nan 8.360 nan 0.000 0.458 188 S N 0.144 115.788 115.700 -0.094 0.000 2.419 188 S HA -0.205 4.224 4.470 -0.067 0.000 0.235 188 S C 2.144 176.802 174.600 0.097 0.000 1.019 188 S CA 1.809 60.048 58.200 0.066 0.000 0.982 188 S CB -1.131 62.139 63.200 0.116 0.000 0.789 188 S HN 0.459 nan 8.310 nan 0.000 0.490 189 T N -1.806 112.749 114.554 0.000 0.000 2.929 189 T HA -0.058 4.251 4.350 -0.067 0.000 0.271 189 T C 1.359 176.212 174.700 0.255 0.000 1.085 189 T CA 0.838 62.984 62.100 0.076 0.000 1.125 189 T CB -0.717 68.190 68.868 0.066 0.000 0.874 189 T HN 0.523 nan 8.240 nan 0.000 0.494 190 Y N 1.322 121.806 120.300 0.305 0.000 2.517 190 Y HA 0.431 4.941 4.550 -0.067 0.000 0.281 190 Y C 2.295 178.299 175.900 0.172 0.000 1.125 190 Y CA -0.561 57.696 58.100 0.261 0.000 1.283 190 Y CB -0.123 38.293 38.460 -0.072 0.000 1.042 190 Y HN 0.267 nan 8.280 nan 0.000 0.547 191 K N -0.645 119.959 120.400 0.341 0.000 2.393 191 K HA -0.032 4.248 4.320 -0.067 0.000 0.193 191 K C -0.172 176.538 176.600 0.184 0.000 1.026 191 K CA -0.254 56.185 56.287 0.253 0.000 1.064 191 K CB -0.062 32.577 32.500 0.232 0.000 0.833 191 K HN 0.099 nan 8.250 nan 0.000 0.521 192 Y N 2.624 122.982 120.300 0.097 0.000 2.865 192 Y HA -0.199 4.310 4.550 -0.068 0.000 0.338 192 Y C 0.817 176.746 175.900 0.049 0.000 1.269 192 Y CA 0.366 58.506 58.100 0.066 0.000 1.585 192 Y CB 0.463 38.974 38.460 0.085 0.000 1.224 192 Y HN -0.088 nan 8.280 nan 0.000 0.554 193 R N 4.371 124.609 120.500 -0.437 0.000 2.297 193 R HA 0.131 4.430 4.340 -0.067 0.000 0.197 193 R C 0.982 176.971 176.300 -0.519 0.000 0.943 193 R CA 0.571 56.459 56.100 -0.354 0.000 1.038 193 R CB -0.275 29.905 30.300 -0.200 0.000 0.957 193 R HN 0.844 nan 8.270 nan 0.000 0.484 194 G N 2.261 110.329 108.800 -1.219 0.000 2.653 194 G HA2 0.220 4.139 3.960 -0.067 0.000 0.265 194 G HA3 0.220 4.139 3.960 -0.067 0.000 0.265 194 G C -2.450 172.353 174.900 -0.162 0.000 1.237 194 G CA -0.888 43.761 45.100 -0.750 0.000 0.946 194 G HN -0.056 nan 8.290 nan 0.000 0.522 195 P HA 0.188 nan 4.420 nan 0.000 0.270 195 P C -0.685 176.809 177.300 0.323 0.000 1.242 195 P CA 0.364 63.579 63.100 0.191 0.000 0.768 195 P CB 0.715 32.510 31.700 0.159 0.000 0.820 196 Q N 3.049 123.054 119.800 0.342 0.000 2.289 196 Q HA 0.493 4.793 4.340 -0.067 0.000 0.270 196 Q C -1.359 174.858 176.000 0.361 0.000 1.038 196 Q CA -0.597 55.447 55.803 0.403 0.000 0.812 196 Q CB 1.705 30.800 28.738 0.595 0.000 1.300 196 Q HN 0.349 nan 8.270 nan 0.000 0.427 197 I N 2.640 123.368 120.570 0.263 0.000 2.339 197 I HA 0.522 4.652 4.170 -0.067 0.000 0.290 197 I C -0.192 175.947 176.117 0.038 0.000 0.994 197 I CA -0.687 60.730 61.300 0.195 0.000 1.191 197 I CB 1.668 39.808 38.000 0.234 0.000 1.343 197 I HN 0.613 nan 8.210 nan 0.000 0.458 198 A N 6.890 129.574 122.820 -0.226 0.000 2.289 198 A HA 0.630 4.910 4.320 -0.067 0.000 0.298 198 A C -0.389 176.854 177.584 -0.570 0.000 1.208 198 A CA -0.374 51.205 52.037 -0.763 0.000 0.845 198 A CB 0.672 18.607 19.000 -1.775 0.000 1.125 198 A HN 0.488 nan 8.150 nan 0.000 0.517 199 V N 4.113 123.735 119.914 -0.488 0.000 2.304 199 V HA 0.293 4.373 4.120 -0.067 0.000 0.278 199 V C -0.849 175.088 176.094 -0.261 0.000 1.018 199 V CA -0.240 61.926 62.300 -0.223 0.000 0.814 199 V CB -0.055 31.802 31.823 0.057 0.000 1.021 199 V HN 0.707 nan 8.190 nan 0.000 0.440 200 F N 2.520 122.369 119.950 -0.168 0.000 2.399 200 F HA 0.276 4.763 4.527 -0.067 0.000 0.342 200 F C 1.160 176.618 175.800 -0.569 0.000 1.106 200 F CA -0.318 57.496 58.000 -0.310 0.000 1.196 200 F CB 0.639 39.453 39.000 -0.310 0.000 1.163 200 F HN 0.462 nan 8.300 nan 0.000 0.547 201 N N 2.503 120.976 118.700 -0.377 0.000 2.402 201 N HA 0.195 4.895 4.740 -0.067 0.000 0.259 201 N C -0.616 174.744 175.510 -0.249 0.000 1.167 201 N CA 0.466 53.098 53.050 -0.697 0.000 0.949 201 N CB 0.188 38.620 38.487 -0.092 0.000 1.212 201 N HN 0.856 nan 8.380 nan 0.000 0.493 202 S N 1.480 117.034 115.700 -0.242 0.000 3.218 202 S HA -0.151 4.279 4.470 -0.067 0.000 0.840 202 S C 0.568 175.154 174.600 -0.023 0.000 1.043 202 S CA 0.298 58.532 58.200 0.057 0.000 1.212 202 S CB -0.623 62.669 63.200 0.154 0.000 0.842 202 S HN 0.810 nan 8.310 nan 0.000 0.264 203 E N 1.466 121.572 120.200 -0.158 0.000 2.152 203 E HA -0.033 4.277 4.350 -0.067 0.000 0.192 203 E C 1.939 178.337 176.600 -0.336 0.000 0.983 203 E CA 1.110 57.110 56.400 -0.668 0.000 0.818 203 E CB -0.199 28.977 29.700 -0.874 0.000 0.758 203 E HN 0.632 nan 8.360 nan 0.000 0.467 204 L N 0.516 121.694 121.223 -0.075 0.000 2.013 204 L HA -0.236 4.064 4.340 -0.067 0.000 0.212 204 L C 2.633 179.492 176.870 -0.020 0.000 1.073 204 L CA 0.898 55.747 54.840 0.014 0.000 0.753 204 L CB -0.436 41.696 42.059 0.122 0.000 0.890 204 L HN 0.313 nan 8.230 nan 0.000 0.432 205 L N 0.301 121.506 121.223 -0.030 0.000 2.017 205 L HA -0.262 4.037 4.340 -0.067 0.000 0.208 205 L C 2.608 179.323 176.870 -0.258 0.000 1.073 205 L CA 1.902 56.742 54.840 -0.000 0.000 0.745 205 L CB -0.699 41.389 42.059 0.048 0.000 0.894 205 L HN 0.168 nan 8.230 nan 0.000 0.432 206 K N -0.839 119.128 120.400 -0.722 0.000 2.034 206 K HA -0.296 3.983 4.320 -0.067 0.000 0.214 206 K C 2.079 178.332 176.600 -0.577 0.000 1.051 206 K CA 2.355 57.847 56.287 -1.325 0.000 0.931 206 K CB -0.253 31.727 32.500 -0.868 0.000 0.715 206 K HN 0.526 nan 8.250 nan 0.000 0.446 207 Q N -0.862 118.755 119.800 -0.306 0.000 2.124 207 Q HA -0.215 4.085 4.340 -0.067 0.000 0.202 207 Q C 2.000 177.986 176.000 -0.024 0.000 0.977 207 Q CA 1.906 57.625 55.803 -0.140 0.000 0.850 207 Q CB -0.282 28.393 28.738 -0.104 0.000 0.901 207 Q HN 0.455 nan 8.270 nan 0.000 0.429 208 Y N 0.194 120.451 120.300 -0.071 0.000 2.114 208 Y HA -0.316 4.197 4.550 -0.063 0.000 0.282 208 Y C 1.713 177.606 175.900 -0.012 0.000 1.165 208 Y CA 1.678 59.760 58.100 -0.029 0.000 1.148 208 Y CB -0.218 38.248 38.460 0.009 0.000 0.972 208 Y HN 0.023 nan 8.280 nan 0.000 0.504 209 F N 0.784 120.713 119.950 -0.035 0.000 2.134 209 F HA -0.260 4.224 4.527 -0.071 0.000 0.299 209 F C 2.196 178.048 175.800 0.086 0.000 1.097 209 F CA 1.778 59.840 58.000 0.103 0.000 1.264 209 F CB -0.897 38.177 39.000 0.123 0.000 1.001 209 F HN 0.140 nan 8.300 nan 0.000 0.479 210 N N 0.438 119.224 118.700 0.144 0.000 2.069 210 N HA -0.184 4.516 4.740 -0.067 0.000 0.191 210 N C 1.506 176.993 175.510 -0.039 0.000 1.031 210 N CA 1.422 54.510 53.050 0.063 0.000 0.852 210 N CB -0.819 37.670 38.487 0.004 0.000 1.018 210 N HN 0.244 nan 8.380 nan 0.000 0.423 211 N N 1.097 119.733 118.700 -0.108 0.000 2.120 211 N HA -0.095 4.605 4.740 -0.067 0.000 0.188 211 N C 1.224 176.592 175.510 -0.236 0.000 1.024 211 N CA 0.856 53.807 53.050 -0.166 0.000 0.852 211 N CB -0.155 38.218 38.487 -0.191 0.000 1.003 211 N HN 0.206 nan 8.380 nan 0.000 0.424 212 K N -0.024 120.175 120.400 -0.334 0.000 2.504 212 K HA 0.074 4.354 4.320 -0.067 0.000 0.195 212 K C 0.969 177.277 176.600 -0.486 0.000 1.036 212 K CA 0.557 56.586 56.287 -0.430 0.000 0.984 212 K CB -0.280 31.918 32.500 -0.504 0.000 0.788 212 K HN 0.369 nan 8.250 nan 0.000 0.488 213 G N 0.818 109.441 108.800 -0.295 0.000 2.141 213 G HA2 -0.267 3.653 3.960 -0.067 0.000 0.231 213 G HA3 -0.267 3.653 3.960 -0.067 0.000 0.231 213 G C -0.278 174.505 174.900 -0.195 0.000 0.984 213 G CA -0.216 44.744 45.100 -0.232 0.000 0.660 213 G HN 0.209 nan 8.290 nan 0.000 0.525 214 Y N 1.361 121.702 120.300 0.070 0.000 2.411 214 Y HA 0.421 4.929 4.550 -0.069 0.000 0.333 214 Y C 0.973 176.900 175.900 0.046 0.000 1.186 214 Y CA -0.273 57.885 58.100 0.096 0.000 1.381 214 Y CB 0.547 39.202 38.460 0.325 0.000 1.273 214 Y HN 0.129 nan 8.280 nan 0.000 0.546 215 N N 3.083 121.767 118.700 -0.027 0.000 2.321 215 N HA 0.490 5.190 4.740 -0.067 0.000 0.299 215 N C -1.523 173.755 175.510 -0.386 0.000 1.048 215 N CA -0.503 52.510 53.050 -0.062 0.000 0.836 215 N CB 1.790 40.265 38.487 -0.020 0.000 1.269 215 N HN 0.387 nan 8.380 nan 0.000 0.486 216 F N -0.781 119.289 119.950 0.200 0.000 2.613 216 F HA 0.305 4.791 4.527 -0.068 0.000 0.314 216 F C 1.737 177.614 175.800 0.129 0.000 1.075 216 F CA -0.786 57.323 58.000 0.181 0.000 0.945 216 F CB 1.445 40.550 39.000 0.174 0.000 1.310 216 F HN 0.274 nan 8.300 nan 0.000 0.467 217 T N -0.706 114.036 114.554 0.313 0.000 2.720 217 T HA -0.109 4.201 4.350 -0.067 0.000 0.268 217 T C -0.079 174.726 174.700 0.176 0.000 1.037 217 T CA 1.510 63.732 62.100 0.203 0.000 1.144 217 T CB -0.179 68.805 68.868 0.192 0.000 0.864 217 T HN 0.401 nan 8.240 nan 0.000 0.444 218 D N 0.050 120.564 120.400 0.189 0.000 2.753 218 D HA 0.367 4.967 4.640 -0.067 0.000 0.224 218 D C -1.124 175.176 176.300 -0.000 0.000 1.213 218 D CA -0.408 53.629 54.000 0.062 0.000 0.833 218 D CB 2.275 43.124 40.800 0.081 0.000 1.607 218 D HN 0.169 nan 8.370 nan 0.000 0.463 219 E N 1.352 121.449 120.200 -0.172 0.000 2.191 219 E HA 0.401 4.711 4.350 -0.067 0.000 0.263 219 E C -1.113 175.280 176.600 -0.345 0.000 0.881 219 E CA -0.598 55.734 56.400 -0.113 0.000 0.757 219 E CB 1.885 31.665 29.700 0.133 0.000 1.147 219 E HN 0.290 nan 8.360 nan 0.000 0.414 220 Y N 1.580 121.864 120.300 -0.027 0.000 2.602 220 Y HA 0.607 5.116 4.550 -0.068 0.000 0.342 220 Y C -0.377 175.506 175.900 -0.028 0.000 1.029 220 Y CA -1.098 56.899 58.100 -0.173 0.000 1.080 220 Y CB 1.501 39.585 38.460 -0.627 0.000 1.284 220 Y HN 0.465 nan 8.280 nan 0.000 0.485 221 F N 0.048 119.957 119.950 -0.068 0.000 2.654 221 F HA 0.765 5.252 4.527 -0.067 0.000 0.308 221 F C -2.009 173.874 175.800 0.139 0.000 1.108 221 F CA -1.980 56.005 58.000 -0.026 0.000 0.957 221 F CB 1.143 40.134 39.000 -0.015 0.000 1.309 221 F HN 0.259 nan 8.300 nan 0.000 0.446 222 F N 0.412 120.524 119.950 0.270 0.000 2.482 222 F HA 0.652 5.140 4.527 -0.066 0.000 0.331 222 F C -0.409 175.566 175.800 0.291 0.000 1.115 222 F CA -1.014 57.130 58.000 0.240 0.000 0.955 222 F CB 1.278 40.485 39.000 0.345 0.000 1.136 222 F HN 0.503 nan 8.300 nan 0.000 0.452 223 Q N 2.809 122.789 119.800 0.300 0.000 2.312 223 Q HA 0.365 4.664 4.340 -0.067 0.000 0.236 223 Q C -2.427 173.837 176.000 0.440 0.000 0.965 223 Q CA -1.708 54.270 55.803 0.291 0.000 0.894 223 Q CB 0.995 29.754 28.738 0.035 0.000 1.225 223 Q HN 0.433 nan 8.270 nan 0.000 0.478 224 P HA 0.126 nan 4.420 nan 0.000 0.268 224 P C -0.739 176.890 177.300 0.549 0.000 1.204 224 P CA 0.256 63.636 63.100 0.466 0.000 0.768 224 P CB 0.525 32.364 31.700 0.232 0.000 0.842 225 K N 3.296 123.969 120.400 0.456 0.000 2.507 225 K HA 0.384 4.664 4.320 -0.067 0.000 0.251 225 K C -0.299 176.326 176.600 0.042 0.000 0.943 225 K CA -1.048 55.351 56.287 0.186 0.000 0.794 225 K CB 1.656 34.237 32.500 0.136 0.000 1.188 225 K HN 0.417 nan 8.250 nan 0.000 0.428 226 I N 4.073 124.206 120.570 -0.728 0.000 2.906 226 I HA -0.144 3.986 4.170 -0.067 0.000 0.302 226 I C 0.534 176.636 176.117 -0.025 0.000 1.220 226 I CA 0.455 61.418 61.300 -0.562 0.000 1.441 226 I CB 0.235 37.731 38.000 -0.839 0.000 1.336 226 I HN 0.705 nan 8.210 nan 0.000 0.565 227 N N 5.321 124.129 118.700 0.180 0.000 2.292 227 N HA -0.097 4.603 4.740 -0.067 0.000 0.258 227 N C 0.848 176.423 175.510 0.110 0.000 1.261 227 N CA 0.815 53.964 53.050 0.164 0.000 0.845 227 N CB 1.005 39.614 38.487 0.204 0.000 1.064 227 N HN 0.691 nan 8.380 nan 0.000 0.471 228 T N 2.266 116.872 114.554 0.087 0.000 2.708 228 T HA -0.135 4.174 4.350 -0.067 0.000 0.266 228 T C 1.775 176.536 174.700 0.102 0.000 1.037 228 T CA 1.815 63.955 62.100 0.066 0.000 1.146 228 T CB -0.492 68.406 68.868 0.050 0.000 0.865 228 T HN 0.577 nan 8.240 nan 0.000 0.435 229 T N 2.349 116.984 114.554 0.135 0.000 2.720 229 T HA 0.047 4.357 4.350 -0.067 0.000 0.268 229 T C 1.954 176.846 174.700 0.321 0.000 1.037 229 T CA 0.848 63.069 62.100 0.201 0.000 1.144 229 T CB -0.510 68.476 68.868 0.196 0.000 0.864 229 T HN 0.247 nan 8.240 nan 0.000 0.444 230 L N 0.615 122.008 121.223 0.284 0.000 2.046 230 L HA -0.102 4.198 4.340 -0.067 0.000 0.208 230 L C 2.726 179.845 176.870 0.415 0.000 1.077 230 L CA 1.395 56.459 54.840 0.373 0.000 0.747 230 L CB -0.484 41.760 42.059 0.308 0.000 0.896 230 L HN 0.242 nan 8.230 nan 0.000 0.432 231 K N 0.255 120.786 120.400 0.217 0.000 2.160 231 K HA -0.200 4.079 4.320 -0.067 0.000 0.206 231 K C 1.673 178.321 176.600 0.080 0.000 1.047 231 K CA 1.346 57.691 56.287 0.096 0.000 0.930 231 K CB 0.025 32.528 32.500 0.005 0.000 0.720 231 K HN 0.323 nan 8.250 nan 0.000 0.450 232 N N -0.240 118.516 118.700 0.094 0.000 2.443 232 N HA -0.144 4.556 4.740 -0.067 0.000 0.184 232 N C 0.682 176.080 175.510 -0.186 0.000 1.037 232 N CA 1.089 54.093 53.050 -0.078 0.000 0.896 232 N CB -0.020 38.367 38.487 -0.166 0.000 0.959 232 N HN 0.377 nan 8.380 nan 0.000 0.442 233 Y N -0.319 120.047 120.300 0.110 0.000 2.442 233 Y HA 0.342 4.852 4.550 -0.067 0.000 0.250 233 Y C 1.885 177.814 175.900 0.049 0.000 1.113 233 Y CA -0.466 57.719 58.100 0.141 0.000 1.273 233 Y CB 0.292 38.908 38.460 0.261 0.000 1.138 233 Y HN -0.068 nan 8.280 nan 0.000 0.522 234 I N 0.693 121.276 120.570 0.022 0.000 2.800 234 I HA -0.289 3.840 4.170 -0.067 0.000 0.266 234 I C 0.969 176.955 176.117 -0.219 0.000 1.249 234 I CA 1.298 62.365 61.300 -0.388 0.000 1.458 234 I CB 0.095 37.887 38.000 -0.346 0.000 1.093 234 I HN 0.305 nan 8.210 nan 0.000 0.466 235 N N 0.211 118.862 118.700 -0.081 0.000 2.220 235 N HA 0.040 4.740 4.740 -0.067 0.000 0.195 235 N C -0.160 175.343 175.510 -0.012 0.000 1.123 235 N CA 0.046 53.065 53.050 -0.051 0.000 0.874 235 N CB 0.085 38.546 38.487 -0.043 0.000 0.995 235 N HN 0.227 nan 8.380 nan 0.000 0.498 236 D N 1.406 121.824 120.400 0.029 0.000 2.419 236 D HA -0.047 4.553 4.640 -0.067 0.000 0.236 236 D C 0.612 176.947 176.300 0.057 0.000 1.165 236 D CA 0.510 54.548 54.000 0.063 0.000 0.882 236 D CB 1.059 41.945 40.800 0.143 0.000 1.201 236 D HN -0.074 nan 8.370 nan 0.000 0.443 237 K N 1.552 121.984 120.400 0.053 0.000 2.379 237 K HA 0.133 4.413 4.320 -0.067 0.000 0.284 237 K C -0.374 176.267 176.600 0.069 0.000 1.044 237 K CA -0.294 56.022 56.287 0.049 0.000 0.974 237 K CB 0.441 32.964 32.500 0.038 0.000 0.962 237 K HN 0.262 nan 8.250 nan 0.000 0.474 238 R N 3.272 123.815 120.500 0.071 0.000 2.255 238 R HA 0.096 4.396 4.340 -0.067 0.000 0.326 238 R C -0.713 175.635 176.300 0.079 0.000 0.986 238 R CA -0.805 55.350 56.100 0.092 0.000 0.847 238 R CB 1.258 31.625 30.300 0.112 0.000 1.111 238 R HN 0.386 nan 8.270 nan 0.000 0.452 239 Q N 3.329 123.176 119.800 0.078 0.000 2.571 239 Q HA 0.107 4.407 4.340 -0.067 0.000 0.222 239 Q C -0.835 175.222 176.000 0.094 0.000 1.167 239 Q CA -0.356 55.490 55.803 0.072 0.000 0.966 239 Q CB 0.451 29.223 28.738 0.056 0.000 1.274 239 Q HN 0.141 nan 8.270 nan 0.000 0.552 240 K N 2.705 123.181 120.400 0.127 0.000 2.447 240 K HA 0.072 4.352 4.320 -0.067 0.000 0.281 240 K C -0.214 176.513 176.600 0.212 0.000 1.031 240 K CA 0.349 56.755 56.287 0.199 0.000 1.019 240 K CB 0.404 33.089 32.500 0.308 0.000 0.918 240 K HN 0.660 nan 8.250 nan 0.000 0.476 241 E N 1.827 122.098 120.200 0.118 0.000 2.259 241 E HA 0.260 4.569 4.350 -0.067 0.000 0.257 241 E C -0.483 175.980 176.600 -0.229 0.000 0.998 241 E CA -0.975 55.428 56.400 0.004 0.000 0.866 241 E CB 1.223 30.910 29.700 -0.022 0.000 1.220 241 E HN 0.168 nan 8.360 nan 0.000 0.415 242 K N 1.546 121.659 120.400 -0.477 0.000 2.155 242 K HA 0.284 4.564 4.320 -0.067 0.000 0.240 242 K C -0.646 175.745 176.600 -0.348 0.000 1.193 242 K CA 0.181 55.837 56.287 -1.052 0.000 1.104 242 K CB -0.429 31.138 32.500 -1.556 0.000 1.558 242 K HN 0.265 nan 8.250 nan 0.000 0.313 243 I N 3.211 123.776 120.570 -0.008 0.000 2.436 243 I HA 0.317 4.447 4.170 -0.067 0.000 0.289 243 I C -0.128 176.126 176.117 0.228 0.000 1.010 243 I CA -0.877 60.518 61.300 0.158 0.000 1.098 243 I CB 1.830 39.870 38.000 0.067 0.000 1.266 243 I HN 0.210 nan 8.210 nan 0.000 0.434 244 I N 6.800 127.487 120.570 0.195 0.000 2.297 244 I HA 0.205 4.335 4.170 -0.067 0.000 0.291 244 I C -0.513 175.620 176.117 0.026 0.000 1.033 244 I CA -0.557 60.755 61.300 0.020 0.000 1.253 244 I CB 1.217 39.129 38.000 -0.147 0.000 1.396 244 I HN 0.331 nan 8.210 nan 0.000 0.476 245 L N 8.974 130.215 121.223 0.030 0.000 2.257 245 L HA 0.435 4.734 4.340 -0.067 0.000 0.290 245 L C -0.388 176.522 176.870 0.066 0.000 1.044 245 L CA -0.160 54.718 54.840 0.063 0.000 0.810 245 L CB 1.240 43.348 42.059 0.082 0.000 1.193 245 L HN 0.260 nan 8.230 nan 0.000 0.425 246 V N 5.530 125.496 119.914 0.087 0.000 2.435 246 V HA 0.185 4.265 4.120 -0.067 0.000 0.290 246 V C -0.674 175.526 176.094 0.177 0.000 1.030 246 V CA -0.675 61.686 62.300 0.103 0.000 0.881 246 V CB 1.175 33.043 31.823 0.075 0.000 0.983 246 V HN 0.598 nan 8.190 nan 0.000 0.445 247 Y N 3.966 124.307 120.300 0.067 0.000 2.636 247 Y HA 0.574 5.082 4.550 -0.070 0.000 0.341 247 Y C 0.764 176.734 175.900 0.117 0.000 1.169 247 Y CA -0.567 57.578 58.100 0.074 0.000 1.498 247 Y CB 0.304 38.793 38.460 0.049 0.000 1.362 247 Y HN 0.686 nan 8.280 nan 0.000 0.494 248 G N 6.143 114.886 108.800 -0.094 0.000 2.347 248 G HA2 0.500 4.419 3.960 -0.067 0.000 0.314 248 G HA3 0.500 4.419 3.960 -0.067 0.000 0.314 248 G C -0.752 174.016 174.900 -0.221 0.000 1.126 248 G CA -0.941 44.214 45.100 0.091 0.000 0.929 248 G HN 0.641 nan 8.290 nan 0.000 0.441 249 R N 3.572 123.919 120.500 -0.254 0.000 2.576 249 R HA 0.186 4.486 4.340 -0.067 0.000 0.283 249 R C -2.189 173.906 176.300 -0.342 0.000 1.493 249 R CA -1.490 54.407 56.100 -0.339 0.000 1.170 249 R CB 2.639 32.758 30.300 -0.302 0.000 1.189 249 R HN 0.302 nan 8.270 nan 0.000 0.542 250 P HA -0.158 nan 4.420 nan 0.000 0.217 250 P C 0.894 178.058 177.300 -0.227 0.000 1.148 250 P CA 1.374 64.150 63.100 -0.541 0.000 0.828 250 P CB 0.413 31.690 31.700 -0.705 0.000 0.783 251 S N -1.213 114.362 115.700 -0.208 0.000 2.406 251 S HA -0.022 4.407 4.470 -0.067 0.000 0.228 251 S C 1.009 175.536 174.600 -0.120 0.000 1.020 251 S CA 0.672 58.790 58.200 -0.137 0.000 0.965 251 S CB -0.450 62.677 63.200 -0.123 0.000 0.798 251 S HN -0.046 nan 8.310 nan 0.000 0.488 252 V N 4.090 123.931 119.914 -0.122 0.000 2.258 252 V HA 0.188 4.267 4.120 -0.067 0.000 0.258 252 V C 0.872 176.926 176.094 -0.067 0.000 1.121 252 V CA -0.512 61.720 62.300 -0.114 0.000 0.942 252 V CB 0.663 32.425 31.823 -0.102 0.000 1.170 252 V HN 0.221 nan 8.190 nan 0.000 0.487 253 K N 3.001 123.361 120.400 -0.067 0.000 2.107 253 K HA -0.230 4.050 4.320 -0.067 0.000 0.211 253 K C 1.892 178.491 176.600 -0.001 0.000 1.049 253 K CA 1.482 57.755 56.287 -0.023 0.000 0.927 253 K CB -0.229 32.255 32.500 -0.026 0.000 0.714 253 K HN 0.473 nan 8.250 nan 0.000 0.452 254 R N 0.629 121.120 120.500 -0.017 0.000 2.226 254 R HA -0.132 4.167 4.340 -0.067 0.000 0.246 254 R C 1.368 177.690 176.300 0.037 0.000 1.161 254 R CA 1.522 57.632 56.100 0.015 0.000 0.997 254 R CB -0.332 29.978 30.300 0.017 0.000 0.870 254 R HN 0.431 nan 8.270 nan 0.000 0.465 255 N N -0.502 118.229 118.700 0.052 0.000 2.280 255 N HA 0.125 4.825 4.740 -0.067 0.000 0.192 255 N C -0.067 175.500 175.510 0.095 0.000 1.109 255 N CA 0.355 53.466 53.050 0.101 0.000 0.855 255 N CB 0.796 39.366 38.487 0.137 0.000 0.974 255 N HN 0.110 nan 8.380 nan 0.000 0.482 256 A N 0.453 123.314 122.820 0.068 0.000 2.640 256 A HA -0.274 4.005 4.320 -0.067 0.000 0.300 256 A C 1.055 178.674 177.584 0.059 0.000 1.499 256 A CA 0.381 52.448 52.037 0.051 0.000 0.759 256 A CB -2.546 16.468 19.000 0.024 0.000 1.048 256 A HN 0.555 nan 8.150 nan 0.000 0.450 257 F N 1.452 121.366 119.950 -0.060 0.000 2.065 257 F HA -0.262 4.223 4.527 -0.069 0.000 0.298 257 F C 2.569 178.316 175.800 -0.088 0.000 1.112 257 F CA 3.416 61.359 58.000 -0.094 0.000 1.212 257 F CB -0.689 38.226 39.000 -0.142 0.000 0.975 257 F HN 0.649 nan 8.300 nan 0.000 0.476 258 T N -0.784 113.729 114.554 -0.070 0.000 2.788 258 T HA -0.243 4.067 4.350 -0.067 0.000 0.268 258 T C 1.916 176.509 174.700 -0.179 0.000 1.044 258 T CA 1.355 63.359 62.100 -0.161 0.000 1.139 258 T CB -1.085 67.772 68.868 -0.019 0.000 0.867 258 T HN 0.331 nan 8.240 nan 0.000 0.454 259 L N 1.024 122.180 121.223 -0.113 0.000 2.046 259 L HA 0.123 4.423 4.340 -0.067 0.000 0.208 259 L C 2.348 179.137 176.870 -0.136 0.000 1.077 259 L CA 1.403 56.186 54.840 -0.096 0.000 0.747 259 L CB -0.658 41.369 42.059 -0.053 0.000 0.896 259 L HN 0.324 nan 8.230 nan 0.000 0.432 260 I N -1.696 118.765 120.570 -0.182 0.000 2.252 260 I HA -0.259 3.871 4.170 -0.067 0.000 0.245 260 I C 2.307 178.269 176.117 -0.259 0.000 1.102 260 I CA 1.112 62.291 61.300 -0.203 0.000 1.385 260 I CB -0.374 37.506 38.000 -0.200 0.000 1.064 260 I HN 0.083 nan 8.210 nan 0.000 0.414 261 V N 0.586 120.259 119.914 -0.401 0.000 2.343 261 V HA -0.239 3.841 4.120 -0.067 0.000 0.247 261 V C 2.520 178.498 176.094 -0.193 0.000 1.051 261 V CA 1.687 63.770 62.300 -0.361 0.000 1.036 261 V CB -0.644 30.882 31.823 -0.496 0.000 0.654 261 V HN 0.392 nan 8.190 nan 0.000 0.451 262 E N 0.500 120.603 120.200 -0.162 0.000 2.058 262 E HA -0.218 4.091 4.350 -0.067 0.000 0.194 262 E C 2.398 178.957 176.600 -0.069 0.000 0.997 262 E CA 1.669 58.012 56.400 -0.096 0.000 0.801 262 E CB -0.589 29.064 29.700 -0.079 0.000 0.746 262 E HN 0.572 nan 8.360 nan 0.000 0.450 263 A N 1.213 123.985 122.820 -0.079 0.000 1.933 263 A HA -0.137 4.142 4.320 -0.067 0.000 0.218 263 A C 2.411 179.982 177.584 -0.021 0.000 1.175 263 A CA 1.029 53.034 52.037 -0.053 0.000 0.628 263 A CB -0.658 18.295 19.000 -0.079 0.000 0.814 263 A HN 0.167 nan 8.150 nan 0.000 0.444 264 L N -0.834 120.357 121.223 -0.053 0.000 2.017 264 L HA -0.224 4.076 4.340 -0.067 0.000 0.208 264 L C 2.619 179.536 176.870 0.079 0.000 1.073 264 L CA 1.865 56.706 54.840 0.001 0.000 0.745 264 L CB -0.528 41.496 42.059 -0.057 0.000 0.894 264 L HN 0.379 nan 8.230 nan 0.000 0.432 265 K N 0.242 120.648 120.400 0.010 0.000 2.044 265 K HA -0.195 4.085 4.320 -0.067 0.000 0.210 265 K C 2.031 178.646 176.600 0.025 0.000 1.049 265 K CA 1.479 57.771 56.287 0.007 0.000 0.927 265 K CB -0.232 32.253 32.500 -0.025 0.000 0.713 265 K HN 0.250 nan 8.250 nan 0.000 0.443 266 I N 0.251 120.838 120.570 0.029 0.000 2.179 266 I HA -0.287 3.843 4.170 -0.067 0.000 0.242 266 I C 2.273 178.426 176.117 0.061 0.000 1.088 266 I CA 1.148 62.467 61.300 0.030 0.000 1.357 266 I CB -0.312 37.702 38.000 0.023 0.000 1.051 266 I HN 0.104 nan 8.210 nan 0.000 0.409 267 F N 1.562 121.483 119.950 -0.048 0.000 2.065 267 F HA -0.241 4.255 4.527 -0.052 0.000 0.298 267 F C 2.386 178.198 175.800 0.020 0.000 1.112 267 F CA 1.748 59.720 58.000 -0.047 0.000 1.212 267 F CB -0.594 38.342 39.000 -0.108 0.000 0.975 267 F HN -0.237 nan 8.300 nan 0.000 0.476 268 V N 0.672 120.564 119.914 -0.035 0.000 2.469 268 V HA -0.307 3.772 4.120 -0.067 0.000 0.251 268 V C 2.401 178.415 176.094 -0.134 0.000 1.064 268 V CA 2.107 64.336 62.300 -0.118 0.000 1.066 268 V CB -0.646 31.193 31.823 0.027 0.000 0.667 268 V HN 0.453 nan 8.190 nan 0.000 0.461 269 Q N -0.166 119.585 119.800 -0.082 0.000 2.089 269 Q HA -0.044 4.256 4.340 -0.067 0.000 0.195 269 Q C 1.999 177.955 176.000 -0.073 0.000 0.963 269 Q CA 1.040 56.804 55.803 -0.065 0.000 0.834 269 Q CB -0.166 28.551 28.738 -0.035 0.000 0.906 269 Q HN 0.574 nan 8.270 nan 0.000 0.452 270 K N -0.484 119.876 120.400 -0.068 0.000 2.417 270 K HA 0.046 4.326 4.320 -0.067 0.000 0.196 270 K C -0.365 176.228 176.600 -0.012 0.000 1.023 270 K CA -0.135 56.130 56.287 -0.036 0.000 1.122 270 K CB 0.399 32.894 32.500 -0.008 0.000 0.850 270 K HN -0.005 nan 8.250 nan 0.000 0.521 271 Y N 1.050 121.169 120.300 -0.303 0.000 2.326 271 Y HA 0.138 4.654 4.550 -0.057 0.000 0.329 271 Y C 0.167 175.915 175.900 -0.253 0.000 0.973 271 Y CA -1.485 56.410 58.100 -0.341 0.000 1.162 271 Y CB 1.178 39.216 38.460 -0.703 0.000 1.147 271 Y HN -0.036 nan 8.280 nan 0.000 0.456 272 D N 3.537 123.640 120.400 -0.495 0.000 2.277 272 D HA -0.025 4.575 4.640 -0.067 0.000 0.208 272 D C 0.993 177.017 176.300 -0.460 0.000 0.962 272 D CA 1.037 54.813 54.000 -0.374 0.000 0.865 272 D CB 0.277 40.930 40.800 -0.245 0.000 0.939 272 D HN 0.614 nan 8.370 nan 0.000 0.510 273 R N 0.750 120.701 120.500 -0.916 0.000 2.391 273 R HA 0.091 4.390 4.340 -0.067 0.000 0.249 273 R C 1.887 178.118 176.300 -0.115 0.000 0.957 273 R CA 0.034 55.819 56.100 -0.525 0.000 1.093 273 R CB 0.141 30.178 30.300 -0.437 0.000 1.156 273 R HN 0.085 nan 8.270 nan 0.000 0.526 274 S N 1.644 117.258 115.700 -0.144 0.000 2.382 274 S HA -0.201 4.228 4.470 -0.067 0.000 0.228 274 S C 1.802 176.561 174.600 0.265 0.000 1.027 274 S CA 1.331 59.630 58.200 0.165 0.000 0.991 274 S CB -0.326 62.786 63.200 -0.146 0.000 0.823 274 S HN 0.437 nan 8.310 nan 0.000 0.469 275 N N 2.300 121.067 118.700 0.112 0.000 2.334 275 N HA -0.210 4.489 4.740 -0.067 0.000 0.187 275 N C 1.193 176.782 175.510 0.130 0.000 1.016 275 N CA 1.624 54.737 53.050 0.104 0.000 0.879 275 N CB -0.746 37.763 38.487 0.036 0.000 0.965 275 N HN 0.710 nan 8.380 nan 0.000 0.438 276 E N -1.047 119.257 120.200 0.172 0.000 2.285 276 E HA -0.028 4.281 4.350 -0.067 0.000 0.194 276 E C -0.341 176.227 176.600 -0.053 0.000 0.997 276 E CA 0.347 56.769 56.400 0.036 0.000 0.845 276 E CB -0.025 29.664 29.700 -0.018 0.000 0.782 276 E HN 0.399 nan 8.360 nan 0.000 0.491 277 W N 1.475 122.839 121.300 0.107 0.000 2.496 277 W HA 0.344 4.971 4.660 -0.055 0.000 0.327 277 W C 0.108 176.672 176.519 0.076 0.000 1.086 277 W CA -0.681 56.717 57.345 0.089 0.000 1.222 277 W CB 0.829 30.381 29.460 0.155 0.000 1.304 277 W HN -0.374 nan 8.180 nan 0.000 0.547 278 K N 3.028 123.576 120.400 0.246 0.000 2.183 278 K HA 0.497 4.777 4.320 -0.067 0.000 0.274 278 K C -0.637 176.077 176.600 0.190 0.000 1.009 278 K CA -0.528 55.865 56.287 0.175 0.000 0.888 278 K CB 0.916 33.472 32.500 0.093 0.000 1.078 278 K HN 0.335 nan 8.250 nan 0.000 0.459 279 I N 5.553 126.219 120.570 0.159 0.000 2.355 279 I HA 0.362 4.492 4.170 -0.067 0.000 0.288 279 I C -0.312 175.866 176.117 0.102 0.000 0.999 279 I CA -0.656 60.713 61.300 0.115 0.000 1.163 279 I CB 0.923 38.982 38.000 0.097 0.000 1.316 279 I HN 0.389 nan 8.210 nan 0.000 0.454 280 I N 4.500 125.122 120.570 0.087 0.000 2.509 280 I HA 0.300 4.430 4.170 -0.067 0.000 0.293 280 I C 0.008 176.181 176.117 0.093 0.000 1.020 280 I CA -0.476 60.873 61.300 0.082 0.000 1.088 280 I CB 2.244 40.285 38.000 0.069 0.000 1.267 280 I HN 0.479 nan 8.210 nan 0.000 0.430 281 S N 5.768 121.527 115.700 0.099 0.000 2.437 281 S HA 0.762 5.192 4.470 -0.067 0.000 0.305 281 S C -0.603 174.025 174.600 0.047 0.000 1.109 281 S CA -0.537 57.744 58.200 0.135 0.000 1.099 281 S CB 0.898 64.292 63.200 0.323 0.000 1.004 281 S HN 0.436 nan 8.310 nan 0.000 0.475 282 V N 2.238 122.180 119.914 0.046 0.000 3.074 282 V HA 1.029 5.109 4.120 -0.067 0.000 0.314 282 V C 0.982 177.001 176.094 -0.126 0.000 1.117 282 V CA 0.013 62.300 62.300 -0.022 0.000 1.014 282 V CB 0.811 32.654 31.823 0.034 0.000 1.057 282 V HN 1.261 nan 8.190 nan 0.000 0.438 283 G N 0.970 109.659 108.800 -0.186 0.000 2.905 283 G HA2 -0.112 3.808 3.960 -0.067 0.000 0.199 283 G HA3 -0.112 3.808 3.960 -0.067 0.000 0.199 283 G C 0.016 174.775 174.900 -0.234 0.000 1.370 283 G CA 0.387 45.303 45.100 -0.307 0.000 0.966 283 G HN 1.424 nan 8.290 nan 0.000 0.522 284 E N 0.444 120.520 120.200 -0.207 0.000 2.311 284 E HA 0.543 4.852 4.350 -0.067 0.000 0.281 284 E C -0.740 175.784 176.600 -0.127 0.000 0.905 284 E CA -0.825 55.481 56.400 -0.155 0.000 0.778 284 E CB 1.574 31.168 29.700 -0.177 0.000 1.240 284 E HN 0.172 nan 8.360 nan 0.000 0.410 285 K N 2.810 123.131 120.400 -0.132 0.000 2.484 285 K HA 0.083 4.363 4.320 -0.067 0.000 0.280 285 K C -1.085 175.444 176.600 -0.119 0.000 1.013 285 K CA 0.825 57.013 56.287 -0.164 0.000 1.029 285 K CB 0.078 32.506 32.500 -0.119 0.000 0.902 285 K HN 0.622 nan 8.250 nan 0.000 0.481 286 H N 0.066 119.065 119.070 -0.117 0.000 2.990 286 H HA 0.507 5.022 4.556 -0.068 0.000 0.343 286 H C -1.092 174.211 175.328 -0.041 0.000 1.270 286 H CA -1.334 54.645 56.048 -0.116 0.000 1.118 286 H CB 0.427 30.055 29.762 -0.222 0.000 1.861 286 H HN 0.312 nan 8.280 nan 0.000 0.544 287 K N 0.815 121.313 120.400 0.163 0.000 2.414 287 K HA 0.100 4.379 4.320 -0.067 0.000 0.272 287 K C -0.750 175.987 176.600 0.229 0.000 0.993 287 K CA 0.079 56.444 56.287 0.131 0.000 0.964 287 K CB 0.054 32.622 32.500 0.113 0.000 0.925 287 K HN 0.570 nan 8.250 nan 0.000 0.487 288 D N 2.099 122.582 120.400 0.137 0.000 2.424 288 D HA 0.121 4.720 4.640 -0.067 0.000 0.244 288 D C -0.138 176.320 176.300 0.264 0.000 1.134 288 D CA 0.353 54.465 54.000 0.187 0.000 0.881 288 D CB 0.342 41.202 40.800 0.100 0.000 1.191 288 D HN 0.298 nan 8.370 nan 0.000 0.445 289 I N 1.660 122.403 120.570 0.289 0.000 2.389 289 I HA 0.361 4.490 4.170 -0.067 0.000 0.288 289 I C 0.165 176.334 176.117 0.087 0.000 0.999 289 I CA -1.058 60.360 61.300 0.197 0.000 1.129 289 I CB 1.697 39.796 38.000 0.164 0.000 1.288 289 I HN 0.299 nan 8.210 nan 0.000 0.444 290 A N 7.066 129.866 122.820 -0.033 0.000 2.450 290 A HA 0.453 4.733 4.320 -0.067 0.000 0.255 290 A C 0.623 178.100 177.584 -0.177 0.000 1.096 290 A CA -0.043 51.794 52.037 -0.333 0.000 0.778 290 A CB 0.233 19.065 19.000 -0.279 0.000 1.031 290 A HN 0.878 nan 8.150 nan 0.000 0.494 291 L N 2.308 123.420 121.223 -0.185 0.000 2.693 291 L HA 0.424 4.724 4.340 -0.067 0.000 0.235 291 L C 1.035 177.864 176.870 -0.068 0.000 1.127 291 L CA 0.518 55.310 54.840 -0.081 0.000 0.914 291 L CB -0.530 41.516 42.059 -0.022 0.000 1.193 291 L HN 1.109 nan 8.230 nan 0.000 0.502 292 G N 0.467 109.205 108.800 -0.104 0.000 2.587 292 G HA2 -0.131 3.788 3.960 -0.067 0.000 0.686 292 G HA3 -0.131 3.788 3.960 -0.067 0.000 0.686 292 G C 0.005 174.875 174.900 -0.050 0.000 1.236 292 G CA -0.532 44.529 45.100 -0.066 0.000 0.820 292 G HN 0.158 nan 8.290 nan 0.000 0.645 293 K N -0.936 119.445 120.400 -0.031 0.000 3.088 293 K HA -0.176 4.103 4.320 -0.067 0.000 0.273 293 K C 1.669 178.273 176.600 0.005 0.000 1.111 293 K CA 1.956 58.235 56.287 -0.012 0.000 0.803 293 K CB -1.484 31.008 32.500 -0.013 0.000 1.226 293 K HN 2.718 nan 8.250 nan 0.000 0.485 294 G N 0.025 108.822 108.800 -0.004 0.000 2.189 294 G HA2 -0.329 3.591 3.960 -0.067 0.000 0.267 294 G HA3 -0.329 3.591 3.960 -0.067 0.000 0.267 294 G C 0.310 175.264 174.900 0.090 0.000 0.975 294 G CA 0.605 45.737 45.100 0.052 0.000 0.644 294 G HN 0.418 nan 8.290 nan 0.000 0.537 295 I N 0.876 121.454 120.570 0.013 0.000 2.474 295 I HA 0.440 4.569 4.170 -0.067 0.000 0.287 295 I C 0.578 176.660 176.117 -0.058 0.000 1.048 295 I CA -0.480 60.860 61.300 0.066 0.000 1.383 295 I CB 0.754 38.802 38.000 0.080 0.000 1.412 295 I HN 0.091 nan 8.210 nan 0.000 0.531 296 H N 4.340 123.453 119.070 0.071 0.000 2.622 296 H HA 0.404 4.919 4.556 -0.068 0.000 0.363 296 H C -0.848 174.530 175.328 0.083 0.000 1.151 296 H CA -0.761 55.329 56.048 0.071 0.000 1.184 296 H CB 1.988 31.786 29.762 0.060 0.000 1.643 296 H HN 0.363 nan 8.280 nan 0.000 0.531 297 L N 2.859 124.200 121.223 0.197 0.000 2.295 297 L HA 0.282 4.582 4.340 -0.067 0.000 0.288 297 L C -0.761 176.234 176.870 0.209 0.000 1.079 297 L CA -0.045 54.906 54.840 0.184 0.000 0.830 297 L CB -0.502 41.661 42.059 0.173 0.000 1.200 297 L HN 0.606 nan 8.230 nan 0.000 0.438 298 N N 2.884 121.670 118.700 0.143 0.000 2.426 298 N HA 0.309 5.008 4.740 -0.067 0.000 0.275 298 N C -0.707 174.801 175.510 -0.004 0.000 1.019 298 N CA -0.383 52.708 53.050 0.069 0.000 0.941 298 N CB 1.249 39.764 38.487 0.047 0.000 1.123 298 N HN 0.608 nan 8.380 nan 0.000 0.486 299 S N 2.242 117.861 115.700 -0.135 0.000 2.499 299 S HA 0.294 4.724 4.470 -0.067 0.000 0.279 299 S C 0.724 175.216 174.600 -0.180 0.000 1.219 299 S CA -0.685 57.328 58.200 -0.311 0.000 1.062 299 S CB 0.301 63.030 63.200 -0.785 0.000 0.978 299 S HN 0.519 nan 8.310 nan 0.000 0.489 300 L N 4.595 125.740 121.223 -0.130 0.000 2.616 300 L HA 0.342 4.641 4.340 -0.067 0.000 0.229 300 L C 1.570 178.379 176.870 -0.101 0.000 1.110 300 L CA 0.260 55.049 54.840 -0.085 0.000 0.884 300 L CB -0.923 41.114 42.059 -0.036 0.000 1.115 300 L HN 1.033 nan 8.230 nan 0.000 0.481 301 G N 1.326 110.040 108.800 -0.144 0.000 2.528 301 G HA2 -0.348 3.572 3.960 -0.067 0.000 0.262 301 G HA3 -0.348 3.572 3.960 -0.067 0.000 0.262 301 G C -0.030 174.800 174.900 -0.116 0.000 1.200 301 G CA -0.155 44.865 45.100 -0.135 0.000 0.951 301 G HN 0.194 nan 8.290 nan 0.000 0.566 302 K N 0.817 121.155 120.400 -0.103 0.000 2.250 302 K HA 0.519 4.799 4.320 -0.067 0.000 0.280 302 K C 0.729 177.279 176.600 -0.083 0.000 1.098 302 K CA -0.455 55.769 56.287 -0.106 0.000 0.916 302 K CB -0.234 32.213 32.500 -0.087 0.000 1.209 302 K HN 0.424 nan 8.250 nan 0.000 0.461 303 L N 3.242 124.415 121.223 -0.084 0.000 2.467 303 L HA 0.071 4.371 4.340 -0.067 0.000 0.270 303 L C 1.107 177.964 176.870 -0.023 0.000 1.205 303 L CA -0.254 54.566 54.840 -0.033 0.000 0.828 303 L CB 0.637 42.710 42.059 0.022 0.000 1.101 303 L HN 0.725 nan 8.230 nan 0.000 0.479 304 T N -0.807 113.745 114.554 -0.002 0.000 2.906 304 T HA 0.032 4.341 4.350 -0.067 0.000 0.320 304 T C 1.353 176.076 174.700 0.038 0.000 1.088 304 T CA -0.466 61.640 62.100 0.009 0.000 1.120 304 T CB 0.590 69.464 68.868 0.010 0.000 1.000 304 T HN 0.491 nan 8.240 nan 0.000 0.550 305 L N 0.813 122.066 121.223 0.050 0.000 2.129 305 L HA -0.166 4.133 4.340 -0.067 0.000 0.212 305 L C 2.792 179.650 176.870 -0.021 0.000 1.087 305 L CA 1.704 56.595 54.840 0.085 0.000 0.757 305 L CB -0.513 41.605 42.059 0.098 0.000 0.896 305 L HN 0.756 nan 8.230 nan 0.000 0.434 306 E N -0.297 119.870 120.200 -0.055 0.000 2.028 306 E HA -0.179 4.131 4.350 -0.067 0.000 0.190 306 E C 1.864 178.337 176.600 -0.212 0.000 0.984 306 E CA 1.134 57.414 56.400 -0.200 0.000 0.800 306 E CB -0.235 29.452 29.700 -0.021 0.000 0.758 306 E HN 0.334 nan 8.360 nan 0.000 0.448 307 D N -0.281 120.076 120.400 -0.072 0.000 2.104 307 D HA -0.189 4.411 4.640 -0.067 0.000 0.194 307 D C 1.813 178.097 176.300 -0.026 0.000 0.994 307 D CA 0.945 54.921 54.000 -0.041 0.000 0.830 307 D CB -0.437 40.363 40.800 -0.001 0.000 0.959 307 D HN 0.146 nan 8.370 nan 0.000 0.452 308 Y N 1.759 121.972 120.300 -0.146 0.000 2.114 308 Y HA -0.247 4.258 4.550 -0.075 0.000 0.282 308 Y C 2.248 177.990 175.900 -0.263 0.000 1.165 308 Y CA 1.536 59.541 58.100 -0.158 0.000 1.148 308 Y CB -0.781 37.606 38.460 -0.122 0.000 0.972 308 Y HN -0.041 nan 8.280 nan 0.000 0.504 309 A N -0.182 122.365 122.820 -0.455 0.000 1.908 309 A HA -0.253 4.027 4.320 -0.067 0.000 0.218 309 A C 2.041 179.358 177.584 -0.445 0.000 1.181 309 A CA 2.093 53.722 52.037 -0.679 0.000 0.627 309 A CB -1.248 17.264 19.000 -0.813 0.000 0.818 309 A HN 0.628 nan 8.150 nan 0.000 0.445 310 D N -0.782 119.437 120.400 -0.301 0.000 2.092 310 D HA -0.176 4.424 4.640 -0.067 0.000 0.193 310 D C 1.787 178.031 176.300 -0.093 0.000 0.994 310 D CA 1.484 55.408 54.000 -0.127 0.000 0.828 310 D CB -0.194 40.561 40.800 -0.075 0.000 0.963 310 D HN 0.215 nan 8.370 nan 0.000 0.450 311 L N 0.297 121.457 121.223 -0.105 0.000 2.079 311 L HA -0.070 4.230 4.340 -0.067 0.000 0.210 311 L C 2.118 178.931 176.870 -0.095 0.000 1.081 311 L CA 1.474 56.280 54.840 -0.058 0.000 0.752 311 L CB -0.737 41.320 42.059 -0.003 0.000 0.896 311 L HN 0.263 nan 8.230 nan 0.000 0.433 312 L N -0.740 120.325 121.223 -0.264 0.000 2.042 312 L HA -0.265 4.034 4.340 -0.067 0.000 0.210 312 L C 2.590 179.438 176.870 -0.037 0.000 1.076 312 L CA 1.587 56.243 54.840 -0.307 0.000 0.749 312 L CB -0.481 41.043 42.059 -0.891 0.000 0.893 312 L HN 0.259 nan 8.230 nan 0.000 0.432 313 K N -0.437 119.987 120.400 0.040 0.000 2.097 313 K HA -0.142 4.137 4.320 -0.067 0.000 0.206 313 K C 2.150 178.821 176.600 0.118 0.000 1.049 313 K CA 1.171 57.564 56.287 0.176 0.000 0.933 313 K CB -0.097 32.513 32.500 0.184 0.000 0.717 313 K HN 0.315 nan 8.250 nan 0.000 0.442 314 R N 0.448 120.990 120.500 0.070 0.000 2.200 314 R HA 0.090 4.389 4.340 -0.067 0.000 0.208 314 R C 0.536 176.881 176.300 0.075 0.000 1.033 314 R CA 0.149 56.290 56.100 0.069 0.000 1.000 314 R CB 0.255 30.581 30.300 0.043 0.000 0.906 314 R HN -0.036 nan 8.270 nan 0.000 0.462 315 S N -0.026 115.715 115.700 0.067 0.000 2.586 315 S HA 0.107 4.537 4.470 -0.067 0.000 0.274 315 S C 0.943 175.613 174.600 0.116 0.000 1.281 315 S CA -0.541 57.703 58.200 0.074 0.000 1.035 315 S CB 1.764 64.996 63.200 0.053 0.000 0.962 315 S HN 0.291 nan 8.310 nan 0.000 0.512 316 S N 0.963 116.741 115.700 0.130 0.000 2.575 316 S HA 0.379 4.809 4.470 -0.067 0.000 0.230 316 S C 0.203 174.897 174.600 0.156 0.000 1.062 316 S CA -0.260 58.060 58.200 0.200 0.000 0.913 316 S CB -0.061 63.307 63.200 0.281 0.000 0.837 316 S HN 0.574 nan 8.310 nan 0.000 0.487 317 I N 1.711 122.337 120.570 0.093 0.000 2.509 317 I HA 0.677 4.807 4.170 -0.067 0.000 0.293 317 I C -0.137 175.964 176.117 -0.026 0.000 1.020 317 I CA -0.919 60.375 61.300 -0.010 0.000 1.088 317 I CB 2.119 40.020 38.000 -0.166 0.000 1.267 317 I HN 0.301 nan 8.210 nan 0.000 0.430 318 G N 6.457 115.233 108.800 -0.039 0.000 2.566 318 G HA2 0.776 4.696 3.960 -0.067 0.000 0.311 318 G HA3 0.776 4.696 3.960 -0.067 0.000 0.311 318 G C -1.097 173.773 174.900 -0.051 0.000 1.322 318 G CA -0.417 44.669 45.100 -0.023 0.000 0.969 318 G HN 0.461 nan 8.290 nan 0.000 0.490 319 I N 1.398 121.948 120.570 -0.033 0.000 2.418 319 I HA 0.522 4.652 4.170 -0.067 0.000 0.287 319 I C -0.183 175.953 176.117 0.032 0.000 1.008 319 I CA -0.661 60.617 61.300 -0.037 0.000 1.104 319 I CB 2.154 40.109 38.000 -0.075 0.000 1.264 319 I HN 0.415 nan 8.210 nan 0.000 0.438 320 S N 7.524 123.233 115.700 0.015 0.000 2.720 320 S HA 0.656 5.085 4.470 -0.067 0.000 0.278 320 S C -1.110 173.492 174.600 0.002 0.000 1.172 320 S CA -0.488 57.743 58.200 0.052 0.000 1.019 320 S CB 0.829 64.014 63.200 -0.024 0.000 1.049 320 S HN 0.474 nan 8.310 nan 0.000 0.483 321 L N 4.237 125.491 121.223 0.051 0.000 2.346 321 L HA 0.753 5.053 4.340 -0.067 0.000 0.276 321 L C -0.552 176.326 176.870 0.012 0.000 1.006 321 L CA -0.796 54.051 54.840 0.012 0.000 0.817 321 L CB 1.944 44.015 42.059 0.020 0.000 1.272 321 L HN 0.628 nan 8.230 nan 0.000 0.421 322 M N 5.117 124.690 119.600 -0.045 0.000 2.031 322 M HA 0.407 4.846 4.480 -0.067 0.000 0.273 322 M C -1.169 175.078 176.300 -0.088 0.000 0.904 322 M CA -0.376 54.879 55.300 -0.075 0.000 0.963 322 M CB 0.824 33.313 32.600 -0.186 0.000 1.707 322 M HN 0.245 nan 8.290 nan 0.000 0.427 323 I N 3.335 123.878 120.570 -0.044 0.000 2.455 323 I HA 0.369 4.498 4.170 -0.067 0.000 0.303 323 I C 0.130 176.062 176.117 -0.308 0.000 1.180 323 I CA 0.298 61.559 61.300 -0.064 0.000 1.469 323 I CB -1.921 36.099 38.000 0.034 0.000 1.480 323 I HN 0.808 nan 8.210 nan 0.000 0.669 324 S N 7.781 123.109 115.700 -0.620 0.000 2.678 324 S HA 0.366 4.796 4.470 -0.067 0.000 0.290 324 S C -2.415 171.798 174.600 -0.645 0.000 1.047 324 S CA -0.622 57.147 58.200 -0.717 0.000 0.851 324 S CB 1.865 64.991 63.200 -0.123 0.000 1.058 324 S HN 0.222 nan 8.310 nan 0.000 0.451 325 P HA 0.004 nan 4.420 nan 0.000 0.223 325 P C 0.307 177.532 177.300 -0.125 0.000 1.151 325 P CA 0.942 63.874 63.100 -0.280 0.000 0.787 325 P CB -0.673 30.663 31.700 -0.606 0.000 0.788 326 H N -0.111 118.860 119.070 -0.165 0.000 2.582 326 H HA 0.454 4.980 4.556 -0.050 0.000 0.345 326 H C -2.576 172.701 175.328 -0.084 0.000 1.104 326 H CA -2.461 53.547 56.048 -0.067 0.000 1.390 326 H CB -0.103 29.663 29.762 0.008 0.000 1.461 326 H HN -0.133 nan 8.280 nan 0.000 0.551 327 P HA 0.103 nan 4.420 nan 0.000 0.275 327 P C -0.664 176.427 177.300 -0.348 0.000 1.227 327 P CA -0.326 62.542 63.100 -0.386 0.000 0.781 327 P CB 1.220 32.709 31.700 -0.351 0.000 0.906 328 S N 1.578 117.077 115.700 -0.336 0.000 2.745 328 S HA 0.389 4.818 4.470 -0.067 0.000 0.292 328 S C 0.489 175.070 174.600 -0.032 0.000 1.133 328 S CA -0.349 57.796 58.200 -0.092 0.000 0.998 328 S CB 0.525 63.630 63.200 -0.158 0.000 1.087 328 S HN 0.359 nan 8.310 nan 0.000 0.551 329 Y N 0.743 121.002 120.300 -0.068 0.000 2.231 329 Y HA 0.140 4.650 4.550 -0.068 0.000 0.294 329 Y C -0.862 174.997 175.900 -0.068 0.000 1.120 329 Y CA 0.539 58.637 58.100 -0.004 0.000 1.141 329 Y CB -1.451 37.080 38.460 0.118 0.000 1.022 329 Y HN 0.483 nan 8.280 nan 0.000 0.523 330 P HA -0.177 nan 4.420 nan 0.000 0.216 330 P C -1.505 175.752 177.300 -0.072 0.000 1.154 330 P CA 2.196 65.237 63.100 -0.100 0.000 0.865 330 P CB -1.139 30.233 31.700 -0.547 0.000 0.789 331 P HA -0.104 nan 4.420 nan 0.000 0.218 331 P C 1.469 178.688 177.300 -0.134 0.000 1.149 331 P CA 1.229 64.245 63.100 -0.139 0.000 0.817 331 P CB -0.515 31.067 31.700 -0.197 0.000 0.785 332 L N -0.699 120.424 121.223 -0.168 0.000 2.072 332 L HA -0.103 4.197 4.340 -0.067 0.000 0.205 332 L C 2.356 179.262 176.870 0.061 0.000 1.079 332 L CA 1.445 56.166 54.840 -0.197 0.000 0.752 332 L CB -1.033 40.669 42.059 -0.594 0.000 0.906 332 L HN -0.003 nan 8.230 nan 0.000 0.436 333 E N 0.341 120.631 120.200 0.151 0.000 2.051 333 E HA -0.226 4.084 4.350 -0.067 0.000 0.192 333 E C 2.287 179.042 176.600 0.257 0.000 0.991 333 E CA 1.377 57.967 56.400 0.317 0.000 0.799 333 E CB -0.206 29.661 29.700 0.279 0.000 0.748 333 E HN 0.424 nan 8.360 nan 0.000 0.449 334 M N 0.779 120.438 119.600 0.099 0.000 2.080 334 M HA -0.209 4.231 4.480 -0.067 0.000 0.260 334 M C 2.573 178.902 176.300 0.048 0.000 1.068 334 M CA 1.710 57.044 55.300 0.058 0.000 1.109 334 M CB -0.398 32.213 32.600 0.017 0.000 1.342 334 M HN 0.156 nan 8.290 nan 0.000 0.405 335 A N -0.556 122.213 122.820 -0.085 0.000 1.908 335 A HA -0.208 4.072 4.320 -0.067 0.000 0.218 335 A C 1.617 178.937 177.584 -0.441 0.000 1.181 335 A CA 1.855 53.670 52.037 -0.370 0.000 0.627 335 A CB -1.227 17.389 19.000 -0.641 0.000 0.818 335 A HN 0.564 nan 8.150 nan 0.000 0.445 336 H N -2.977 116.019 119.070 -0.125 0.000 2.556 336 H HA 0.166 4.681 4.556 -0.068 0.000 0.268 336 H C 0.342 175.645 175.328 -0.042 0.000 0.996 336 H CA 0.694 56.738 56.048 -0.007 0.000 1.157 336 H CB -0.085 29.765 29.762 0.148 0.000 1.355 336 H HN 0.545 nan 8.280 nan 0.000 0.597 337 F N -0.906 119.075 119.950 0.051 0.000 2.668 337 F HA 0.274 4.757 4.527 -0.072 0.000 0.301 337 F C 1.413 177.230 175.800 0.027 0.000 1.106 337 F CA 0.207 58.231 58.000 0.039 0.000 1.289 337 F CB 1.026 40.024 39.000 -0.003 0.000 1.006 337 F HN 0.180 nan 8.300 nan 0.000 0.535 338 G N 0.867 109.734 108.800 0.112 0.000 2.136 338 G HA2 -0.278 3.642 3.960 -0.067 0.000 0.242 338 G HA3 -0.278 3.642 3.960 -0.067 0.000 0.242 338 G C -0.195 174.770 174.900 0.108 0.000 0.989 338 G CA -0.374 44.783 45.100 0.096 0.000 0.682 338 G HN 0.144 nan 8.290 nan 0.000 0.522 339 L N 0.659 121.934 121.223 0.086 0.000 2.350 339 L HA 0.596 4.895 4.340 -0.067 0.000 0.275 339 L C 1.001 177.895 176.870 0.039 0.000 1.099 339 L CA -0.679 54.207 54.840 0.077 0.000 0.808 339 L CB 0.794 42.888 42.059 0.057 0.000 1.149 339 L HN 0.029 nan 8.230 nan 0.000 0.442 340 R N 2.097 122.630 120.500 0.056 0.000 2.248 340 R HA 0.353 4.653 4.340 -0.067 0.000 0.328 340 R C -1.086 175.205 176.300 -0.016 0.000 1.067 340 R CA -0.378 55.737 56.100 0.025 0.000 0.924 340 R CB 0.699 31.025 30.300 0.043 0.000 1.013 340 R HN 0.308 nan 8.270 nan 0.000 0.454 341 V N 6.076 125.969 119.914 -0.035 0.000 2.370 341 V HA 0.371 4.451 4.120 -0.067 0.000 0.283 341 V C 0.792 176.848 176.094 -0.063 0.000 1.023 341 V CA -0.682 61.586 62.300 -0.054 0.000 0.857 341 V CB 1.686 33.468 31.823 -0.069 0.000 0.985 341 V HN 0.562 nan 8.190 nan 0.000 0.443 342 I N 4.428 124.953 120.570 -0.076 0.000 2.352 342 I HA 0.438 4.568 4.170 -0.067 0.000 0.290 342 I C 0.445 176.518 176.117 -0.073 0.000 1.036 342 I CA 0.593 61.844 61.300 -0.081 0.000 1.336 342 I CB 1.374 39.312 38.000 -0.105 0.000 1.407 342 I HN 0.679 nan 8.210 nan 0.000 0.497 343 T N 5.470 119.981 114.554 -0.072 0.000 2.841 343 T HA 0.330 4.640 4.350 -0.067 0.000 0.296 343 T C -1.089 173.572 174.700 -0.064 0.000 1.166 343 T CA -0.885 61.170 62.100 -0.075 0.000 1.007 343 T CB 1.460 70.265 68.868 -0.106 0.000 1.253 343 T HN 0.729 nan 8.240 nan 0.000 0.511 344 N N 1.828 120.495 118.700 -0.056 0.000 2.487 344 N HA 0.321 5.021 4.740 -0.067 0.000 0.292 344 N C -0.725 174.767 175.510 -0.029 0.000 1.108 344 N CA -0.717 52.315 53.050 -0.030 0.000 0.956 344 N CB 1.638 40.125 38.487 0.001 0.000 1.176 344 N HN 0.613 nan 8.380 nan 0.000 0.484 345 K N 1.058 121.449 120.400 -0.015 0.000 2.144 345 K HA 0.152 4.431 4.320 -0.067 0.000 0.270 345 K C -1.630 175.000 176.600 0.050 0.000 1.005 345 K CA -0.521 55.762 56.287 -0.008 0.000 0.932 345 K CB 0.568 33.052 32.500 -0.026 0.000 1.021 345 K HN 0.650 nan 8.250 nan 0.000 0.462 346 Y N 4.599 124.862 120.300 -0.062 0.000 2.317 346 Y HA 0.122 4.620 4.550 -0.087 0.000 0.325 346 Y C -0.108 175.784 175.900 -0.013 0.000 1.066 346 Y CA -0.200 57.874 58.100 -0.044 0.000 1.203 346 Y CB 0.542 38.960 38.460 -0.070 0.000 1.127 346 Y HN 1.034 nan 8.280 nan 0.000 0.451 347 E N 1.341 121.408 120.200 -0.221 0.000 3.365 347 E HA -0.437 3.873 4.350 -0.067 0.000 0.433 347 E C 0.806 177.432 176.600 0.043 0.000 1.581 347 E CA 1.977 58.343 56.400 -0.056 0.000 1.316 347 E CB -0.806 28.961 29.700 0.112 0.000 1.452 347 E HN 0.844 nan 8.360 nan 0.000 0.452 348 N N 2.650 121.424 118.700 0.124 0.000 2.409 348 N HA -0.088 4.611 4.740 -0.067 0.000 0.179 348 N C 0.811 176.375 175.510 0.090 0.000 1.032 348 N CA 0.806 53.913 53.050 0.096 0.000 0.898 348 N CB -0.081 38.471 38.487 0.108 0.000 0.971 348 N HN 0.239 nan 8.380 nan 0.000 0.441 349 K N 1.203 121.656 120.400 0.088 0.000 2.378 349 K HA -0.008 4.272 4.320 -0.067 0.000 0.288 349 K C -1.226 175.366 176.600 -0.014 0.000 1.057 349 K CA -0.079 56.218 56.287 0.017 0.000 0.971 349 K CB 0.299 32.777 32.500 -0.038 0.000 0.975 349 K HN -0.105 nan 8.250 nan 0.000 0.475 350 D N 5.846 126.235 120.400 -0.019 0.000 2.364 350 D HA 0.109 4.709 4.640 -0.067 0.000 0.251 350 D C 0.764 177.035 176.300 -0.048 0.000 1.282 350 D CA -0.394 53.593 54.000 -0.022 0.000 0.927 350 D CB 0.608 41.428 40.800 0.033 0.000 1.267 350 D HN 0.577 nan 8.370 nan 0.000 0.531 351 L N 1.422 122.521 121.223 -0.206 0.000 2.450 351 L HA -0.094 4.206 4.340 -0.067 0.000 0.224 351 L C 2.208 179.069 176.870 -0.014 0.000 1.149 351 L CA 0.944 55.592 54.840 -0.321 0.000 0.816 351 L CB -0.422 41.385 42.059 -0.420 0.000 0.932 351 L HN 0.313 nan 8.230 nan 0.000 0.449 352 S N -0.645 115.067 115.700 0.020 0.000 2.507 352 S HA -0.090 4.340 4.470 -0.067 0.000 0.235 352 S C 1.426 176.097 174.600 0.118 0.000 0.988 352 S CA 0.822 59.057 58.200 0.059 0.000 0.944 352 S CB -0.274 62.943 63.200 0.029 0.000 0.762 352 S HN 0.489 nan 8.310 nan 0.000 0.526 353 N N -0.266 118.554 118.700 0.201 0.000 2.325 353 N HA 0.141 4.840 4.740 -0.067 0.000 0.182 353 N C 0.480 176.164 175.510 0.291 0.000 1.088 353 N CA 0.368 53.548 53.050 0.216 0.000 0.879 353 N CB -0.296 38.319 38.487 0.213 0.000 0.983 353 N HN 0.518 nan 8.380 nan 0.000 0.471 354 W N 0.600 121.917 121.300 0.028 0.000 2.494 354 W HA 0.161 4.806 4.660 -0.024 0.000 0.286 354 W C 1.000 177.545 176.519 0.043 0.000 1.218 354 W CA 0.697 58.067 57.345 0.042 0.000 1.313 354 W CB -0.069 29.410 29.460 0.032 0.000 1.105 354 W HN 0.015 nan 8.180 nan 0.000 0.561 355 H N -1.040 118.123 119.070 0.154 0.000 3.038 355 H HA 0.119 4.634 4.556 -0.068 0.000 0.362 355 H C 1.146 176.471 175.328 -0.004 0.000 1.167 355 H CA 0.405 56.460 56.048 0.010 0.000 1.197 355 H CB 1.734 31.441 29.762 -0.092 0.000 1.840 355 H HN -0.098 nan 8.280 nan 0.000 0.540 356 S N 2.874 118.554 115.700 -0.032 0.000 2.419 356 S HA -0.149 4.280 4.470 -0.067 0.000 0.233 356 S C 1.135 175.829 174.600 0.157 0.000 1.016 356 S CA 1.189 59.416 58.200 0.045 0.000 0.974 356 S CB 0.092 63.263 63.200 -0.050 0.000 0.786 356 S HN 0.553 nan 8.310 nan 0.000 0.492 357 N N 1.315 120.236 118.700 0.369 0.000 2.459 357 N HA 0.229 4.928 4.740 -0.067 0.000 0.181 357 N C 0.191 175.733 175.510 0.053 0.000 1.046 357 N CA 0.387 53.532 53.050 0.158 0.000 0.904 357 N CB -0.366 38.153 38.487 0.055 0.000 0.964 357 N HN 0.538 nan 8.380 nan 0.000 0.444 358 I N 0.897 121.505 120.570 0.062 0.000 2.395 358 I HA 0.085 4.215 4.170 -0.067 0.000 0.289 358 I C 0.019 176.137 176.117 0.003 0.000 1.023 358 I CA -0.601 60.699 61.300 -0.001 0.000 1.350 358 I CB 1.395 39.385 38.000 -0.017 0.000 1.409 358 I HN -0.241 nan 8.210 nan 0.000 0.507 359 V N 5.879 125.779 119.914 -0.022 0.000 2.448 359 V HA 0.469 4.549 4.120 -0.067 0.000 0.295 359 V C -0.213 175.858 176.094 -0.040 0.000 1.025 359 V CA -0.030 62.256 62.300 -0.024 0.000 0.859 359 V CB 1.816 33.623 31.823 -0.027 0.000 0.988 359 V HN 0.723 nan 8.190 nan 0.000 0.431 360 S N 7.563 123.243 115.700 -0.033 0.000 2.429 360 S HA 0.650 5.080 4.470 -0.067 0.000 0.302 360 S C -0.590 173.990 174.600 -0.034 0.000 1.115 360 S CA -0.433 57.742 58.200 -0.041 0.000 1.095 360 S CB 1.090 64.266 63.200 -0.039 0.000 0.987 360 S HN 0.662 nan 8.310 nan 0.000 0.474 361 L N 3.390 124.590 121.223 -0.038 0.000 2.319 361 L HA 0.353 4.653 4.340 -0.067 0.000 0.280 361 L C 1.460 178.311 176.870 -0.032 0.000 1.099 361 L CA 0.130 54.949 54.840 -0.035 0.000 0.828 361 L CB 0.819 42.855 42.059 -0.038 0.000 1.150 361 L HN 0.689 nan 8.230 nan 0.000 0.442 362 E N 2.104 122.286 120.200 -0.030 0.000 2.060 362 E HA -0.118 4.191 4.350 -0.067 0.000 0.189 362 E C 0.538 177.117 176.600 -0.035 0.000 0.974 362 E CA 0.767 57.147 56.400 -0.034 0.000 0.808 362 E CB 0.198 29.880 29.700 -0.030 0.000 0.768 362 E HN 0.535 nan 8.360 nan 0.000 0.453 363 Q N 0.764 120.545 119.800 -0.031 0.000 2.377 363 Q HA 0.313 4.612 4.340 -0.067 0.000 0.249 363 Q C -1.535 174.448 176.000 -0.028 0.000 1.005 363 Q CA -0.252 55.533 55.803 -0.029 0.000 0.912 363 Q CB 0.774 29.497 28.738 -0.025 0.000 1.223 363 Q HN 0.236 nan 8.270 nan 0.000 0.459 364 L N 5.531 126.737 121.223 -0.027 0.000 2.314 364 L HA 0.473 4.773 4.340 -0.067 0.000 0.275 364 L C -1.415 175.440 176.870 -0.024 0.000 1.068 364 L CA 0.035 54.861 54.840 -0.024 0.000 0.894 364 L CB -0.202 41.848 42.059 -0.015 0.000 1.275 364 L HN 0.813 nan 8.230 nan 0.000 0.432 365 N N 2.760 121.443 118.700 -0.028 0.000 2.647 365 N HA 0.639 5.338 4.740 -0.067 0.000 0.266 365 N C -2.654 172.836 175.510 -0.034 0.000 1.373 365 N CA -1.859 51.174 53.050 -0.028 0.000 0.807 365 N CB 0.728 39.201 38.487 -0.024 0.000 1.513 365 N HN -0.097 nan 8.380 nan 0.000 0.505 366 P HA -0.079 nan 4.420 nan 0.000 0.216 366 P C 0.513 177.796 177.300 -0.029 0.000 1.153 366 P CA 1.482 64.559 63.100 -0.039 0.000 0.848 366 P CB 0.233 31.911 31.700 -0.037 0.000 0.787 367 E N -0.499 119.688 120.200 -0.022 0.000 2.058 367 E HA -0.194 4.116 4.350 -0.067 0.000 0.194 367 E C 1.867 178.456 176.600 -0.018 0.000 0.997 367 E CA 1.363 57.754 56.400 -0.015 0.000 0.801 367 E CB -0.944 28.748 29.700 -0.013 0.000 0.746 367 E HN 0.222 nan 8.360 nan 0.000 0.450 368 N N 0.028 118.713 118.700 -0.025 0.000 2.244 368 N HA -0.047 4.653 4.740 -0.067 0.000 0.183 368 N C 1.762 177.246 175.510 -0.043 0.000 1.016 368 N CA 0.752 53.784 53.050 -0.030 0.000 0.866 368 N CB -0.069 38.400 38.487 -0.030 0.000 0.980 368 N HN 0.194 nan 8.380 nan 0.000 0.430 369 I N 0.738 121.277 120.570 -0.052 0.000 2.163 369 I HA -0.212 3.918 4.170 -0.067 0.000 0.240 369 I C 2.249 178.314 176.117 -0.087 0.000 1.081 369 I CA 0.954 62.208 61.300 -0.077 0.000 1.353 369 I CB -0.397 37.553 38.000 -0.084 0.000 1.054 369 I HN 0.053 nan 8.210 nan 0.000 0.407 370 A N 0.620 123.412 122.820 -0.046 0.000 1.917 370 A HA -0.296 3.983 4.320 -0.067 0.000 0.219 370 A C 2.187 179.784 177.584 0.022 0.000 1.182 370 A CA 2.318 54.364 52.037 0.014 0.000 0.633 370 A CB -0.588 18.447 19.000 0.058 0.000 0.819 370 A HN 0.476 nan 8.150 nan 0.000 0.448 371 E N -0.153 120.041 120.200 -0.011 0.000 2.028 371 E HA -0.119 4.191 4.350 -0.067 0.000 0.191 371 E C 1.990 178.559 176.600 -0.052 0.000 0.988 371 E CA 2.205 58.594 56.400 -0.019 0.000 0.799 371 E CB -0.852 28.838 29.700 -0.017 0.000 0.755 371 E HN 0.474 nan 8.360 nan 0.000 0.447 372 T N 1.306 115.818 114.554 -0.069 0.000 2.759 372 T HA -0.167 4.143 4.350 -0.067 0.000 0.269 372 T C 1.649 176.259 174.700 -0.149 0.000 1.042 372 T CA 1.275 63.321 62.100 -0.091 0.000 1.140 372 T CB -0.392 68.423 68.868 -0.087 0.000 0.864 372 T HN 0.091 nan 8.240 nan 0.000 0.455 373 L N 1.083 122.184 121.223 -0.203 0.000 2.083 373 L HA -0.022 4.278 4.340 -0.067 0.000 0.209 373 L C 2.438 179.096 176.870 -0.353 0.000 1.083 373 L CA 1.308 55.919 54.840 -0.381 0.000 0.752 373 L CB -0.728 40.983 42.059 -0.579 0.000 0.899 373 L HN 0.100 nan 8.230 nan 0.000 0.433 374 V N -0.578 119.227 119.914 -0.181 0.000 2.307 374 V HA -0.266 3.813 4.120 -0.067 0.000 0.245 374 V C 2.419 178.372 176.094 -0.236 0.000 1.045 374 V CA 1.828 63.938 62.300 -0.316 0.000 1.024 374 V CB -0.497 31.210 31.823 -0.193 0.000 0.651 374 V HN 0.475 nan 8.190 nan 0.000 0.449 375 E N 0.026 120.153 120.200 -0.121 0.000 2.085 375 E HA -0.225 4.085 4.350 -0.067 0.000 0.194 375 E C 2.208 178.781 176.600 -0.045 0.000 0.994 375 E CA 1.378 57.746 56.400 -0.054 0.000 0.801 375 E CB -0.214 29.465 29.700 -0.035 0.000 0.743 375 E HN 0.503 nan 8.360 nan 0.000 0.453 376 L N 0.205 121.368 121.223 -0.101 0.000 2.056 376 L HA -0.189 4.111 4.340 -0.067 0.000 0.207 376 L C 2.629 179.487 176.870 -0.021 0.000 1.078 376 L CA 0.659 55.459 54.840 -0.066 0.000 0.749 376 L CB -0.381 41.599 42.059 -0.131 0.000 0.901 376 L HN 0.309 nan 8.230 nan 0.000 0.433 377 C N -0.420 118.763 119.300 -0.195 0.000 2.413 377 C HA -0.194 4.226 4.460 -0.067 0.000 0.276 377 C C 2.932 178.120 174.990 0.331 0.000 1.236 377 C CA 0.640 59.617 59.018 -0.069 0.000 1.735 377 C CB -0.610 26.859 27.740 -0.452 0.000 2.031 377 C HN 0.489 nan 8.230 nan 0.000 0.474 378 M N 0.282 119.998 119.600 0.193 0.000 2.213 378 M HA -0.106 4.333 4.480 -0.067 0.000 0.263 378 M C 2.389 178.822 176.300 0.222 0.000 1.062 378 M CA 1.261 56.709 55.300 0.247 0.000 1.105 378 M CB -1.603 31.100 32.600 0.172 0.000 1.385 378 M HN 0.437 nan 8.290 nan 0.000 0.417 379 S N -0.168 115.644 115.700 0.186 0.000 2.423 379 S HA -0.087 4.343 4.470 -0.067 0.000 0.231 379 S C 1.648 176.379 174.600 0.218 0.000 1.014 379 S CA 0.499 58.794 58.200 0.160 0.000 0.965 379 S CB -0.357 62.912 63.200 0.116 0.000 0.785 379 S HN 0.453 nan 8.310 nan 0.000 0.495 380 F N 2.220 122.280 119.950 0.182 0.000 2.408 380 F HA 0.043 4.528 4.527 -0.069 0.000 0.300 380 F C 0.624 176.517 175.800 0.155 0.000 1.090 380 F CA 0.803 58.931 58.000 0.213 0.000 1.427 380 F CB -0.397 38.845 39.000 0.402 0.000 1.070 380 F HN 0.279 nan 8.300 nan 0.000 0.549 390 S N -0.199 115.348 115.700 -0.254 0.000 2.532 390 S HA 0.730 5.159 4.470 -0.067 0.000 0.299 390 S C -1.359 172.976 174.600 -0.442 0.000 1.105 390 S CA -0.383 57.666 58.200 -0.252 0.000 1.018 390 S CB 1.839 64.953 63.200 -0.144 0.000 1.021 390 S HN 0.195 nan 8.310 nan 0.000 0.483 391 S N 2.009 117.533 115.700 -0.294 0.000 2.521 391 S HA 0.521 4.951 4.470 -0.067 0.000 0.295 391 S C -0.588 173.954 174.600 -0.096 0.000 1.098 391 S CA -0.696 57.361 58.200 -0.238 0.000 0.999 391 S CB 0.546 63.669 63.200 -0.129 0.000 1.034 391 S HN 0.610 nan 8.310 nan 0.000 0.483 392 N N 3.244 121.906 118.700 -0.063 0.000 2.282 392 N HA 0.246 4.945 4.740 -0.067 0.000 0.240 392 N C -0.117 175.330 175.510 -0.104 0.000 1.182 392 N CA 0.068 53.082 53.050 -0.061 0.000 0.874 392 N CB 0.578 39.034 38.487 -0.052 0.000 1.126 392 N HN 0.794 nan 8.380 nan 0.000 0.516 393 M N -2.085 117.437 119.600 -0.130 0.000 3.004 393 M HA 0.378 4.818 4.480 -0.067 0.000 0.365 393 M C 0.346 176.371 176.300 -0.459 0.000 1.317 393 M CA -0.348 54.712 55.300 -0.401 0.000 0.821 393 M CB 0.562 32.890 32.600 -0.452 0.000 1.387 393 M HN -0.297 nan 8.290 nan 0.000 0.501 394 M N 1.082 120.610 119.600 -0.120 0.000 2.143 394 M HA -0.164 4.276 4.480 -0.067 0.000 0.258 394 M C 1.943 178.199 176.300 -0.073 0.000 1.071 394 M CA 2.134 57.410 55.300 -0.041 0.000 1.088 394 M CB -1.568 31.052 32.600 0.033 0.000 1.360 394 M HN 0.795 nan 8.290 nan 0.000 0.404 395 F N -0.798 119.174 119.950 0.038 0.000 2.192 395 F HA -0.268 4.216 4.527 -0.071 0.000 0.301 395 F C 2.319 178.166 175.800 0.080 0.000 1.079 395 F CA 1.241 59.266 58.000 0.042 0.000 1.303 395 F CB -1.850 37.169 39.000 0.032 0.000 1.024 395 F HN 0.091 nan 8.300 nan 0.000 0.494 396 Y N 3.075 122.927 120.300 -0.746 0.000 2.193 396 Y HA -0.128 4.391 4.550 -0.053 0.000 0.285 396 Y C 1.346 177.121 175.900 -0.208 0.000 1.166 396 Y CA 1.104 58.948 58.100 -0.427 0.000 1.181 396 Y CB -0.382 37.766 38.460 -0.520 0.000 0.976 396 Y HN 0.310 nan 8.280 nan 0.000 0.520 397 I N -0.713 119.687 120.570 -0.282 0.000 2.448 397 I HA 0.270 4.399 4.170 -0.067 0.000 0.284 397 I C 0.109 176.153 176.117 -0.122 0.000 1.135 397 I CA -0.700 60.438 61.300 -0.271 0.000 1.207 397 I CB -0.615 37.253 38.000 -0.220 0.000 1.548 397 I HN 0.164 nan 8.210 nan 0.000 0.543 403 F N 3.306 123.077 119.950 -0.297 0.000 2.871 403 F HA 0.206 4.692 4.527 -0.067 0.000 0.317 403 F C 1.609 176.951 175.800 -0.764 0.000 1.193 403 F CA 0.357 57.923 58.000 -0.723 0.000 1.311 403 F CB 0.609 39.181 39.000 -0.712 0.000 1.380 403 F HN 0.052 nan 8.300 nan 0.000 0.557 404 S N 0.045 115.536 115.700 -0.349 0.000 2.400 404 S HA -0.290 4.139 4.470 -0.067 0.000 0.232 404 S C 1.872 176.348 174.600 -0.206 0.000 1.025 404 S CA 1.240 59.318 58.200 -0.205 0.000 0.993 404 S CB -0.984 62.169 63.200 -0.077 0.000 0.808 404 S HN 0.609 nan 8.310 nan 0.000 0.478 405 F N 1.754 121.656 119.950 -0.080 0.000 2.293 405 F HA 0.174 4.660 4.527 -0.068 0.000 0.300 405 F C 1.843 177.486 175.800 -0.262 0.000 1.086 405 F CA -0.378 57.513 58.000 -0.181 0.000 1.375 405 F CB -0.900 37.939 39.000 -0.268 0.000 1.045 405 F HN 0.023 nan 8.300 nan 0.000 0.516 406 I N 1.361 121.605 120.570 -0.542 0.000 2.113 406 I HA -0.346 3.784 4.170 -0.067 0.000 0.242 406 I C 2.515 178.512 176.117 -0.200 0.000 1.057 406 I CA 1.817 62.850 61.300 -0.444 0.000 1.314 406 I CB -1.247 36.297 38.000 -0.760 0.000 1.022 406 I HN 0.239 nan 8.210 nan 0.000 0.408 407 K N 1.107 121.413 120.400 -0.156 0.000 2.032 407 K HA -0.234 4.045 4.320 -0.067 0.000 0.209 407 K C 2.112 178.731 176.600 0.031 0.000 1.048 407 K CA 1.866 58.132 56.287 -0.036 0.000 0.927 407 K CB -0.405 32.075 32.500 -0.035 0.000 0.712 407 K HN 0.398 nan 8.250 nan 0.000 0.441 408 E N -0.107 120.107 120.200 0.022 0.000 2.077 408 E HA -0.179 4.131 4.350 -0.067 0.000 0.193 408 E C 1.974 178.624 176.600 0.082 0.000 0.989 408 E CA 1.433 57.876 56.400 0.071 0.000 0.800 408 E CB -0.120 29.643 29.700 0.105 0.000 0.746 408 E HN 0.387 nan 8.360 nan 0.000 0.452 409 I N 0.990 121.569 120.570 0.014 0.000 2.286 409 I HA -0.238 3.891 4.170 -0.067 0.000 0.248 409 I C 2.220 178.441 176.117 0.173 0.000 1.115 409 I CA 1.182 62.523 61.300 0.068 0.000 1.392 409 I CB -0.300 37.734 38.000 0.056 0.000 1.065 409 I HN 0.179 nan 8.210 nan 0.000 0.418 410 E N 0.804 121.132 120.200 0.213 0.000 2.160 410 E HA -0.252 4.057 4.350 -0.067 0.000 0.195 410 E C 1.593 178.363 176.600 0.284 0.000 0.991 410 E CA 1.161 57.740 56.400 0.298 0.000 0.810 410 E CB -0.089 29.836 29.700 0.376 0.000 0.742 410 E HN 0.564 nan 8.360 nan 0.000 0.466 411 E N 0.152 120.469 120.200 0.195 0.000 2.502 411 E HA -0.042 4.267 4.350 -0.067 0.000 0.194 411 E C 1.017 177.708 176.600 0.151 0.000 1.062 411 E CA 0.315 56.810 56.400 0.158 0.000 0.867 411 E CB 0.222 29.994 29.700 0.121 0.000 0.888 411 E HN 0.102 nan 8.360 nan 0.000 0.510 412 K N 0.102 120.601 120.400 0.165 0.000 2.358 412 K HA 0.223 4.503 4.320 -0.067 0.000 0.200 412 K C 0.254 176.941 176.600 0.146 0.000 1.030 412 K CA 0.042 56.421 56.287 0.153 0.000 1.097 412 K CB 0.800 33.404 32.500 0.173 0.000 0.862 412 K HN 0.001 nan 8.250 nan 0.000 0.534 413 L N 0.000 121.321 121.223 0.164 0.000 2.949 413 L HA 0.000 4.300 4.340 -0.067 0.000 0.249 413 L CA 0.000 54.933 54.840 0.154 0.000 0.813 413 L CB 0.000 42.107 42.059 0.080 0.000 0.961 413 L HN 0.000 nan 8.230 nan 0.000 0.502