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 3lc4_1_A DATA FIRST_RESID 31 DATA SEQUENCE KLPPGPFPLP IIGNLFQLEL KNIPKSFTRL AQRFGPVFTL YVGSQRMVVM DATA SEQUENCE HGYKAVKEAL LDYKDEFSGR GDLPAFHAHR DRGIIFNNGP TWKDIRRFSL DATA SEQUENCE TTLRNYGMXX XGNESRIQRE AHFLLEALRK TQGQPFDPTF LIGCAPCNVI DATA SEQUENCE ADILFRKHFD YNDEKFLRLM YLFNENFHLL STPWLQLYNN FPSFLHYLPG DATA SEQUENCE SHRKVIKNVA EVKEYVSERV KEHHQSLDPN CPRDLTDCLL VEMEKEKHSA DATA SEQUENCE ERLYTMDGIT VTVADLFFAG TETTSTTLRY GLLILMKYPE IEEKLHEEID DATA SEQUENCE RVIGPSRIPA IKDRQEMPYM DAVVHEIQRF ITLVPSNLPH EATRDTIFRG DATA SEQUENCE YLIPKGTVVV PTLDSVLYDN QEFPDPEKFK PEHFLNENGK FKYSDYFKPF DATA SEQUENCE STGKRVCAGE GLARMELFLL LCAILQHFNL KPLVDPKDID LSPIHIGFGC DATA SEQUENCE IPPRYKLCVI PRS 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.729 176.600 0.215 0.000 0.988 31 K CA 0.000 56.382 56.287 0.159 0.000 0.838 31 K CB 0.000 32.611 32.500 0.185 0.000 1.064 32 L N 3.787 125.071 121.223 0.101 0.000 2.482 32 L HA 0.290 5.261 4.340 1.052 0.000 0.273 32 L C -1.799 174.933 176.870 -0.229 0.000 1.228 32 L CA -1.376 53.458 54.840 -0.010 0.000 0.827 32 L CB -0.294 41.740 42.059 -0.043 0.000 1.099 32 L HN 0.518 nan 8.230 nan 0.000 0.494 33 P HA 0.119 nan 4.420 nan 0.000 0.269 33 P C -2.346 174.642 177.300 -0.520 0.000 1.209 33 P CA -0.783 61.685 63.100 -1.054 0.000 0.776 33 P CB -0.073 31.233 31.700 -0.656 0.000 0.876 34 P HA 0.298 nan 4.420 nan 0.000 0.271 34 P C 0.087 177.214 177.300 -0.289 0.000 1.238 34 P CA 0.439 63.459 63.100 -0.133 0.000 0.794 34 P CB 0.326 32.090 31.700 0.107 0.000 0.959 35 G N -0.981 107.540 108.800 -0.465 0.000 2.316 35 G HA2 0.395 4.986 3.960 1.052 0.000 0.296 35 G HA3 0.395 4.986 3.960 1.052 0.000 0.296 35 G C -3.361 171.184 174.900 -0.592 0.000 1.399 35 G CA -0.806 43.718 45.100 -0.959 0.000 0.833 35 G HN 0.258 nan 8.290 nan 0.000 0.565 36 P HA 0.406 nan 4.420 nan 0.000 0.275 36 P C -0.544 176.805 177.300 0.081 0.000 1.228 36 P CA -0.418 62.680 63.100 -0.004 0.000 0.786 36 P CB 0.489 32.206 31.700 0.029 0.000 0.927 37 F N 4.723 124.696 119.950 0.038 0.000 2.533 37 F HA 0.193 5.351 4.527 1.052 0.000 0.378 37 F C -1.867 173.944 175.800 0.018 0.000 1.070 37 F CA -1.798 56.213 58.000 0.020 0.000 1.172 37 F CB -0.006 39.005 39.000 0.018 0.000 1.085 37 F HN 0.215 nan 8.300 nan 0.000 0.552 38 P HA 0.162 nan 4.420 nan 0.000 0.281 38 P C -0.852 176.261 177.300 -0.312 0.000 1.252 38 P CA -0.320 62.583 63.100 -0.328 0.000 0.778 38 P CB 0.964 32.365 31.700 -0.498 0.000 0.895 39 L N 6.376 127.569 121.223 -0.051 0.000 2.453 39 L HA 0.373 5.344 4.340 1.052 0.000 0.261 39 L C -1.938 174.917 176.870 -0.025 0.000 1.179 39 L CA -1.693 53.163 54.840 0.027 0.000 0.813 39 L CB -0.738 41.401 42.059 0.133 0.000 1.110 39 L HN 0.283 nan 8.230 nan 0.000 0.466 40 P HA 0.139 nan 4.420 nan 0.000 0.267 40 P C 0.909 178.213 177.300 0.006 0.000 1.209 40 P CA 0.228 63.322 63.100 -0.009 0.000 0.763 40 P CB 0.311 32.022 31.700 0.018 0.000 0.816 41 I N 1.357 121.932 120.570 0.008 0.000 4.773 41 I HA -0.447 4.354 4.170 1.052 0.000 0.042 41 I C 1.470 177.635 176.117 0.080 0.000 0.630 41 I CA 2.153 63.477 61.300 0.040 0.000 0.606 41 I CB -1.991 36.013 38.000 0.006 0.000 0.584 41 I HN 0.313 nan 8.210 nan 0.000 0.154 42 I N 2.359 122.958 120.570 0.048 0.000 2.087 42 I HA 0.193 4.994 4.170 1.052 0.000 0.240 42 I C 1.826 178.031 176.117 0.146 0.000 1.054 42 I CA 2.511 63.867 61.300 0.093 0.000 1.311 42 I CB -1.357 36.643 38.000 -0.001 0.000 1.024 42 I HN 1.523 nan 8.210 nan 0.000 0.402 43 G N 1.008 109.851 108.800 0.072 0.000 2.545 43 G HA2 -0.312 4.280 3.960 1.052 0.000 0.240 43 G HA3 -0.312 4.280 3.960 1.052 0.000 0.240 43 G C -0.012 174.937 174.900 0.082 0.000 1.172 43 G CA 0.344 45.472 45.100 0.047 0.000 0.949 43 G HN 0.582 nan 8.290 nan 0.000 0.574 44 N N 0.874 119.634 118.700 0.100 0.000 2.376 44 N HA 0.365 5.737 4.740 1.052 0.000 0.249 44 N C 1.547 177.120 175.510 0.105 0.000 1.140 44 N CA 0.153 53.271 53.050 0.113 0.000 0.870 44 N CB 0.424 38.972 38.487 0.102 0.000 1.124 44 N HN 0.521 nan 8.380 nan 0.000 0.505 45 L N -0.781 120.488 121.223 0.076 0.000 2.552 45 L HA 0.218 5.190 4.340 1.052 0.000 0.227 45 L C 0.687 177.504 176.870 -0.087 0.000 1.146 45 L CA 1.287 56.125 54.840 -0.003 0.000 0.858 45 L CB -0.186 41.867 42.059 -0.011 0.000 0.969 45 L HN 0.104 nan 8.230 nan 0.000 0.451 46 F N -0.400 119.569 119.950 0.032 0.000 2.615 46 F HA 0.046 5.204 4.527 1.052 0.000 0.297 46 F C 1.979 177.792 175.800 0.021 0.000 1.124 46 F CA 0.614 58.626 58.000 0.020 0.000 1.451 46 F CB -0.008 39.005 39.000 0.023 0.000 1.103 46 F HN 0.250 nan 8.300 nan 0.000 0.569 47 Q N -0.186 119.726 119.800 0.186 0.000 2.365 47 Q HA 0.167 5.139 4.340 1.052 0.000 0.203 47 Q C -0.467 175.574 176.000 0.068 0.000 0.929 47 Q CA 0.362 56.239 55.803 0.124 0.000 0.948 47 Q CB 0.373 29.177 28.738 0.110 0.000 1.043 47 Q HN 0.195 nan 8.270 nan 0.000 0.505 48 L N 0.662 121.909 121.223 0.041 0.000 2.385 48 L HA 0.336 5.307 4.340 1.052 0.000 0.273 48 L C -0.335 176.512 176.870 -0.040 0.000 0.990 48 L CA -0.435 54.393 54.840 -0.020 0.000 0.821 48 L CB 2.351 44.392 42.059 -0.030 0.000 1.279 48 L HN -0.078 nan 8.230 nan 0.000 0.412 49 E N 3.329 123.491 120.200 -0.063 0.000 2.081 49 E HA 0.204 5.185 4.350 1.052 0.000 0.276 49 E C 0.335 176.889 176.600 -0.077 0.000 0.950 49 E CA -0.522 55.846 56.400 -0.054 0.000 0.776 49 E CB 1.037 30.712 29.700 -0.042 0.000 1.094 49 E HN 0.500 nan 8.360 nan 0.000 0.402 50 L N 3.876 125.062 121.223 -0.062 0.000 2.093 50 L HA -0.168 4.803 4.340 1.052 0.000 0.208 50 L C 2.044 178.885 176.870 -0.048 0.000 1.085 50 L CA 1.348 56.151 54.840 -0.062 0.000 0.755 50 L CB -0.984 41.046 42.059 -0.048 0.000 0.904 50 L HN 0.503 nan 8.230 nan 0.000 0.435 51 K N 0.167 120.551 120.400 -0.026 0.000 2.113 51 K HA -0.154 4.797 4.320 1.052 0.000 0.208 51 K C 0.939 177.522 176.600 -0.027 0.000 1.047 51 K CA 0.883 57.166 56.287 -0.007 0.000 0.928 51 K CB -0.228 32.274 32.500 0.005 0.000 0.716 51 K HN 0.240 nan 8.250 nan 0.000 0.446 52 N N 0.296 118.961 118.700 -0.058 0.000 2.685 52 N HA 0.064 5.435 4.740 1.052 0.000 0.252 52 N C 0.521 175.942 175.510 -0.149 0.000 1.261 52 N CA -0.111 52.888 53.050 -0.085 0.000 0.768 52 N CB 0.523 38.972 38.487 -0.063 0.000 1.304 52 N HN -0.220 nan 8.380 nan 0.000 0.536 53 I N 2.565 123.005 120.570 -0.216 0.000 2.142 53 I HA -0.049 4.752 4.170 1.052 0.000 0.240 53 I C -0.707 175.080 176.117 -0.549 0.000 1.078 53 I CA 0.826 61.870 61.300 -0.426 0.000 1.343 53 I CB -2.066 35.632 38.000 -0.504 0.000 1.046 53 I HN 0.355 nan 8.210 nan 0.000 0.405 54 P HA -0.216 nan 4.420 nan 0.000 0.216 54 P C 1.831 179.109 177.300 -0.036 0.000 1.154 54 P CA 1.755 64.777 63.100 -0.130 0.000 0.865 54 P CB -0.115 31.550 31.700 -0.059 0.000 0.789 55 K N -0.626 119.730 120.400 -0.074 0.000 2.097 55 K HA -0.078 4.874 4.320 1.052 0.000 0.205 55 K C 2.086 178.668 176.600 -0.031 0.000 1.050 55 K CA 1.439 57.710 56.287 -0.026 0.000 0.938 55 K CB -0.265 32.214 32.500 -0.035 0.000 0.718 55 K HN 0.034 nan 8.250 nan 0.000 0.442 56 S N 0.706 116.348 115.700 -0.096 0.000 2.356 56 S HA -0.115 4.986 4.470 1.052 0.000 0.223 56 S C 1.650 176.280 174.600 0.050 0.000 1.032 56 S CA 1.138 59.297 58.200 -0.069 0.000 1.005 56 S CB -0.336 62.780 63.200 -0.139 0.000 0.867 56 S HN 0.202 nan 8.310 nan 0.000 0.449 57 F N 2.322 122.279 119.950 0.012 0.000 2.065 57 F HA -0.144 5.012 4.527 1.049 0.000 0.298 57 F C 2.877 178.554 175.800 -0.205 0.000 1.112 57 F CA 1.030 59.070 58.000 0.067 0.000 1.212 57 F CB -1.878 37.203 39.000 0.134 0.000 0.975 57 F HN 0.148 nan 8.300 nan 0.000 0.476 58 T N 0.177 114.702 114.554 -0.048 0.000 2.685 58 T HA -0.260 4.721 4.350 1.052 0.000 0.268 58 T C 2.299 176.915 174.700 -0.140 0.000 1.034 58 T CA 1.614 63.574 62.100 -0.234 0.000 1.149 58 T CB -0.235 68.691 68.868 0.095 0.000 0.860 58 T HN 0.082 nan 8.240 nan 0.000 0.449 59 R N 0.499 120.959 120.500 -0.066 0.000 2.066 59 R HA -0.009 4.962 4.340 1.052 0.000 0.232 59 R C 2.258 178.490 176.300 -0.114 0.000 1.131 59 R CA 1.047 57.111 56.100 -0.060 0.000 0.955 59 R CB -0.670 29.611 30.300 -0.030 0.000 0.851 59 R HN 0.297 nan 8.270 nan 0.000 0.432 60 L N 0.872 121.989 121.223 -0.178 0.000 2.083 60 L HA -0.086 4.885 4.340 1.052 0.000 0.209 60 L C 2.575 179.177 176.870 -0.446 0.000 1.083 60 L CA 1.839 56.469 54.840 -0.350 0.000 0.752 60 L CB -1.659 39.921 42.059 -0.797 0.000 0.899 60 L HN 0.195 nan 8.230 nan 0.000 0.433 61 A N -0.836 121.772 122.820 -0.353 0.000 1.978 61 A HA -0.242 4.709 4.320 1.052 0.000 0.220 61 A C 2.099 179.687 177.584 0.008 0.000 1.170 61 A CA 1.481 53.493 52.037 -0.040 0.000 0.636 61 A CB -0.421 18.512 19.000 -0.113 0.000 0.810 61 A HN 0.552 nan 8.150 nan 0.000 0.448 62 Q N -1.922 117.840 119.800 -0.063 0.000 2.403 62 Q HA 0.140 5.111 4.340 1.052 0.000 0.203 62 Q C 1.862 177.771 176.000 -0.152 0.000 0.932 62 Q CA 0.463 56.234 55.803 -0.053 0.000 0.945 62 Q CB 0.195 28.912 28.738 -0.035 0.000 1.045 62 Q HN 0.658 nan 8.270 nan 0.000 0.511 63 R N -1.012 119.317 120.500 -0.285 0.000 2.250 63 R HA 0.129 5.100 4.340 1.052 0.000 0.194 63 R C 0.259 176.048 176.300 -0.851 0.000 0.927 63 R CA 0.567 56.269 56.100 -0.664 0.000 1.052 63 R CB 0.643 30.377 30.300 -0.944 0.000 1.055 63 R HN 0.122 nan 8.270 nan 0.000 0.537 64 F N -0.705 119.200 119.950 -0.075 0.000 2.856 64 F HA 0.456 5.614 4.527 1.051 0.000 0.338 64 F C 0.863 176.712 175.800 0.083 0.000 1.100 64 F CA 0.118 58.114 58.000 -0.007 0.000 1.150 64 F CB 1.277 40.253 39.000 -0.039 0.000 1.101 64 F HN 0.191 nan 8.300 nan 0.000 0.548 65 G N 2.030 110.954 108.800 0.206 0.000 2.593 65 G HA2 -0.249 4.342 3.960 1.052 0.000 0.237 65 G HA3 -0.249 4.342 3.960 1.052 0.000 0.237 65 G C -1.818 173.267 174.900 0.308 0.000 1.312 65 G CA -0.205 45.025 45.100 0.218 0.000 0.896 65 G HN 0.034 nan 8.290 nan 0.000 0.574 66 P HA 0.118 nan 4.420 nan 0.000 0.219 66 P C 0.681 178.095 177.300 0.191 0.000 1.150 66 P CA 1.614 64.861 63.100 0.245 0.000 0.814 66 P CB 0.078 31.898 31.700 0.200 0.000 0.787 67 V N 1.478 121.509 119.914 0.195 0.000 2.487 67 V HA 0.436 5.187 4.120 1.052 0.000 0.298 67 V C -0.273 175.837 176.094 0.026 0.000 1.028 67 V CA -0.708 61.604 62.300 0.020 0.000 0.860 67 V CB 1.147 33.062 31.823 0.154 0.000 0.991 67 V HN 0.010 nan 8.190 nan 0.000 0.427 68 F N 1.196 121.030 119.950 -0.192 0.000 2.613 68 F HA 0.879 6.038 4.527 1.053 0.000 0.314 68 F C -0.245 175.333 175.800 -0.369 0.000 1.075 68 F CA -0.853 56.977 58.000 -0.283 0.000 0.945 68 F CB 1.651 40.501 39.000 -0.250 0.000 1.310 68 F HN 0.265 nan 8.300 nan 0.000 0.467 69 T N 3.382 117.830 114.554 -0.176 0.000 2.824 69 T HA 0.668 5.649 4.350 1.052 0.000 0.280 69 T C -1.363 173.210 174.700 -0.213 0.000 0.995 69 T CA -0.395 61.528 62.100 -0.294 0.000 1.009 69 T CB 1.435 70.102 68.868 -0.335 0.000 0.955 69 T HN 0.517 nan 8.240 nan 0.000 0.452 70 L N 3.265 124.315 121.223 -0.287 0.000 2.410 70 L HA 0.490 5.461 4.340 1.052 0.000 0.270 70 L C -1.479 175.193 176.870 -0.331 0.000 0.983 70 L CA -0.997 53.746 54.840 -0.162 0.000 0.822 70 L CB 1.425 43.481 42.059 -0.005 0.000 1.285 70 L HN 0.661 nan 8.230 nan 0.000 0.409 71 Y N 3.587 123.828 120.300 -0.100 0.000 2.335 71 Y HA 0.615 5.797 4.550 1.054 0.000 0.339 71 Y C 0.112 175.954 175.900 -0.096 0.000 0.987 71 Y CA -0.780 57.254 58.100 -0.110 0.000 1.140 71 Y CB 1.804 40.191 38.460 -0.121 0.000 1.173 71 Y HN 0.312 nan 8.280 nan 0.000 0.486 72 V N 4.329 124.227 119.914 -0.026 0.000 2.525 72 V HA 0.876 5.627 4.120 1.052 0.000 0.299 72 V C 0.139 176.021 176.094 -0.354 0.000 1.034 72 V CA 0.337 62.566 62.300 -0.118 0.000 0.863 72 V CB 0.721 32.489 31.823 -0.091 0.000 0.999 72 V HN 1.080 nan 8.190 nan 0.000 0.423 73 G N 5.577 114.039 108.800 -0.564 0.000 2.528 73 G HA2 -0.268 4.323 3.960 1.052 0.000 0.262 73 G HA3 -0.268 4.323 3.960 1.052 0.000 0.262 73 G C 0.976 175.777 174.900 -0.165 0.000 1.200 73 G CA 0.818 45.514 45.100 -0.674 0.000 0.951 73 G HN 2.192 nan 8.290 nan 0.000 0.566 74 S N -0.510 115.135 115.700 -0.091 0.000 2.528 74 S HA 0.276 5.378 4.470 1.052 0.000 0.219 74 S C 1.053 175.663 174.600 0.016 0.000 0.985 74 S CA 1.509 59.710 58.200 0.003 0.000 0.914 74 S CB 0.302 63.515 63.200 0.022 0.000 0.776 74 S HN 0.982 nan 8.310 nan 0.000 0.526 75 Q N 3.058 122.811 119.800 -0.077 0.000 2.286 75 Q HA 0.227 5.199 4.340 1.052 0.000 0.267 75 Q C -0.228 175.699 176.000 -0.123 0.000 1.028 75 Q CA 0.140 55.885 55.803 -0.098 0.000 0.901 75 Q CB 0.465 29.118 28.738 -0.142 0.000 1.183 75 Q HN 0.476 nan 8.270 nan 0.000 0.392 76 R N 5.696 126.092 120.500 -0.173 0.000 2.255 76 R HA 0.466 5.437 4.340 1.052 0.000 0.326 76 R C -0.783 175.293 176.300 -0.374 0.000 0.986 76 R CA -0.297 55.560 56.100 -0.405 0.000 0.847 76 R CB 0.390 30.415 30.300 -0.457 0.000 1.111 76 R HN 0.870 nan 8.270 nan 0.000 0.452 77 M N 2.053 121.407 119.600 -0.411 0.000 2.602 77 M HA 0.522 5.634 4.480 1.052 0.000 0.312 77 M C -1.440 174.585 176.300 -0.457 0.000 1.181 77 M CA -1.136 53.938 55.300 -0.375 0.000 0.910 77 M CB 2.357 34.782 32.600 -0.292 0.000 1.723 77 M HN 0.123 nan 8.290 nan 0.000 0.459 78 V N 2.568 122.176 119.914 -0.511 0.000 2.448 78 V HA 0.573 5.324 4.120 1.052 0.000 0.295 78 V C -0.500 175.148 176.094 -0.743 0.000 1.025 78 V CA -0.661 61.274 62.300 -0.610 0.000 0.859 78 V CB 1.850 33.319 31.823 -0.590 0.000 0.988 78 V HN 0.757 nan 8.190 nan 0.000 0.431 79 V N 5.965 125.295 119.914 -0.974 0.000 2.459 79 V HA 0.582 5.333 4.120 1.052 0.000 0.295 79 V C -0.081 175.444 176.094 -0.948 0.000 1.029 79 V CA -0.608 61.013 62.300 -1.132 0.000 0.874 79 V CB 1.788 32.555 31.823 -1.760 0.000 0.985 79 V HN 0.818 nan 8.190 nan 0.000 0.438 80 M N 3.991 123.212 119.600 -0.631 0.000 2.294 80 M HA 0.568 5.679 4.480 1.052 0.000 0.335 80 M C -0.798 175.410 176.300 -0.153 0.000 1.079 80 M CA -0.372 54.714 55.300 -0.357 0.000 0.982 80 M CB 1.453 33.868 32.600 -0.309 0.000 1.651 80 M HN 0.746 nan 8.290 nan 0.000 0.437 81 H N 1.210 120.215 119.070 -0.108 0.000 2.800 81 H HA 0.581 5.771 4.556 1.057 0.000 0.322 81 H C -0.315 175.054 175.328 0.070 0.000 0.979 81 H CA 0.653 56.707 56.048 0.010 0.000 1.277 81 H CB 1.333 31.173 29.762 0.131 0.000 1.484 81 H HN 1.074 nan 8.280 nan 0.000 0.512 82 G N 3.460 112.162 108.800 -0.163 0.000 2.674 82 G HA2 -0.276 4.315 3.960 1.052 0.000 0.686 82 G HA3 -0.276 4.315 3.960 1.052 0.000 0.686 82 G C -0.145 174.778 174.900 0.038 0.000 1.195 82 G CA -0.077 45.011 45.100 -0.020 0.000 0.776 82 G HN 0.648 nan 8.290 nan 0.000 0.654 83 Y N 1.314 121.570 120.300 -0.073 0.000 2.102 83 Y HA -0.205 4.967 4.550 1.036 0.000 0.280 83 Y C 2.770 178.595 175.900 -0.125 0.000 1.178 83 Y CA 3.025 61.013 58.100 -0.188 0.000 1.146 83 Y CB -0.107 38.086 38.460 -0.444 0.000 0.968 83 Y HN 0.710 nan 8.280 nan 0.000 0.504 84 K N -0.239 120.130 120.400 -0.051 0.000 2.009 84 K HA -0.204 4.747 4.320 1.052 0.000 0.210 84 K C 2.333 178.888 176.600 -0.075 0.000 1.049 84 K CA 1.380 57.598 56.287 -0.115 0.000 0.929 84 K CB -0.516 32.008 32.500 0.040 0.000 0.714 84 K HN 0.422 nan 8.250 nan 0.000 0.440 85 A N 0.436 123.271 122.820 0.025 0.000 1.902 85 A HA -0.121 4.831 4.320 1.052 0.000 0.217 85 A C 2.219 179.837 177.584 0.056 0.000 1.181 85 A CA 1.654 53.761 52.037 0.116 0.000 0.623 85 A CB -0.555 18.520 19.000 0.125 0.000 0.818 85 A HN 0.176 nan 8.150 nan 0.000 0.443 86 V N 0.070 119.947 119.914 -0.062 0.000 2.453 86 V HA -0.217 4.535 4.120 1.052 0.000 0.247 86 V C 2.484 178.510 176.094 -0.113 0.000 1.048 86 V CA 2.252 64.481 62.300 -0.117 0.000 1.049 86 V CB -0.637 31.109 31.823 -0.129 0.000 0.672 86 V HN 0.680 nan 8.190 nan 0.000 0.457 87 K N 0.454 120.739 120.400 -0.190 0.000 2.001 87 K HA -0.249 4.703 4.320 1.052 0.000 0.208 87 K C 2.241 178.824 176.600 -0.028 0.000 1.048 87 K CA 1.945 58.116 56.287 -0.194 0.000 0.932 87 K CB -0.199 32.037 32.500 -0.440 0.000 0.715 87 K HN 0.506 nan 8.250 nan 0.000 0.437 88 E N -0.020 120.201 120.200 0.035 0.000 2.108 88 E HA -0.293 4.688 4.350 1.052 0.000 0.203 88 E C 1.749 178.615 176.600 0.444 0.000 1.022 88 E CA 1.698 58.232 56.400 0.222 0.000 0.823 88 E CB -0.229 29.612 29.700 0.235 0.000 0.744 88 E HN 0.464 nan 8.360 nan 0.000 0.456 89 A N 0.235 123.277 122.820 0.371 0.000 1.883 89 A HA -0.170 4.781 4.320 1.052 0.000 0.217 89 A C 2.048 179.795 177.584 0.271 0.000 1.186 89 A CA 1.338 53.553 52.037 0.296 0.000 0.624 89 A CB -0.438 18.498 19.000 -0.107 0.000 0.822 89 A HN 0.317 nan 8.150 nan 0.000 0.444 90 L N -1.739 119.542 121.223 0.097 0.000 2.307 90 L HA 0.153 5.124 4.340 1.052 0.000 0.211 90 L C 1.877 178.802 176.870 0.093 0.000 1.099 90 L CA 1.103 55.976 54.840 0.056 0.000 0.816 90 L CB -0.411 41.632 42.059 -0.027 0.000 0.952 90 L HN 0.261 nan 8.230 nan 0.000 0.455 91 L N -1.583 119.690 121.223 0.084 0.000 2.537 91 L HA 0.137 5.108 4.340 1.052 0.000 0.224 91 L C 1.691 178.582 176.870 0.035 0.000 1.065 91 L CA 0.902 55.774 54.840 0.053 0.000 0.860 91 L CB -0.261 41.812 42.059 0.022 0.000 1.086 91 L HN 0.106 nan 8.230 nan 0.000 0.482 92 D N -1.529 118.913 120.400 0.070 0.000 2.262 92 D HA -0.006 5.265 4.640 1.052 0.000 0.212 92 D C 0.567 176.719 176.300 -0.247 0.000 0.964 92 D CA 1.000 54.961 54.000 -0.064 0.000 0.875 92 D CB 0.200 40.982 40.800 -0.030 0.000 0.996 92 D HN 0.277 nan 8.370 nan 0.000 0.497 93 Y N 0.873 121.117 120.300 -0.094 0.000 2.781 93 Y HA 0.275 5.454 4.550 1.049 0.000 0.326 93 Y C 1.468 177.239 175.900 -0.215 0.000 1.019 93 Y CA -0.585 57.344 58.100 -0.286 0.000 1.372 93 Y CB 0.377 38.380 38.460 -0.762 0.000 1.260 93 Y HN -0.266 nan 8.280 nan 0.000 0.546 94 K N 0.195 120.613 120.400 0.031 0.000 2.001 94 K HA -0.250 4.702 4.320 1.052 0.000 0.223 94 K C 1.094 177.726 176.600 0.054 0.000 1.055 94 K CA 2.157 58.487 56.287 0.073 0.000 0.965 94 K CB -0.116 32.419 32.500 0.058 0.000 0.730 94 K HN 0.327 nan 8.250 nan 0.000 0.449 95 D N 0.326 120.730 120.400 0.006 0.000 2.263 95 D HA -0.110 5.161 4.640 1.052 0.000 0.208 95 D C 1.764 178.061 176.300 -0.003 0.000 0.971 95 D CA 1.122 55.130 54.000 0.013 0.000 0.867 95 D CB 0.021 40.823 40.800 0.004 0.000 0.929 95 D HN 0.256 nan 8.370 nan 0.000 0.492 96 E N -0.687 119.469 120.200 -0.074 0.000 2.122 96 E HA 0.002 4.983 4.350 1.052 0.000 0.190 96 E C 0.587 177.223 176.600 0.059 0.000 0.977 96 E CA 0.468 56.804 56.400 -0.106 0.000 0.820 96 E CB -0.029 29.508 29.700 -0.271 0.000 0.770 96 E HN 0.189 nan 8.360 nan 0.000 0.462 97 F N 0.529 120.533 119.950 0.089 0.000 2.986 97 F HA 0.330 5.486 4.527 1.047 0.000 0.297 97 F C 1.175 177.022 175.800 0.077 0.000 1.210 97 F CA -0.662 57.375 58.000 0.062 0.000 1.346 97 F CB -0.210 38.806 39.000 0.027 0.000 1.007 97 F HN -0.143 nan 8.300 nan 0.000 0.512 98 S N -0.144 115.619 115.700 0.106 0.000 2.428 98 S HA 0.016 5.117 4.470 1.052 0.000 0.230 98 S C 1.694 176.073 174.600 -0.368 0.000 1.014 98 S CA 0.614 58.742 58.200 -0.119 0.000 0.957 98 S CB -0.258 62.899 63.200 -0.071 0.000 0.784 98 S HN 0.506 nan 8.310 nan 0.000 0.499 99 G N 1.050 109.718 108.800 -0.219 0.000 2.667 99 G HA2 0.382 4.974 3.960 1.052 0.000 0.250 99 G HA3 0.382 4.974 3.960 1.052 0.000 0.250 99 G C -0.275 174.396 174.900 -0.381 0.000 1.212 99 G CA -0.416 44.518 45.100 -0.277 0.000 0.874 99 G HN 0.261 nan 8.290 nan 0.000 0.561 100 R N 0.185 120.488 120.500 -0.327 0.000 2.337 100 R HA 0.502 5.474 4.340 1.052 0.000 0.319 100 R C 0.637 176.862 176.300 -0.125 0.000 0.954 100 R CA -0.085 55.847 56.100 -0.279 0.000 0.840 100 R CB 0.517 30.638 30.300 -0.299 0.000 1.164 100 R HN 0.739 nan 8.270 nan 0.000 0.472 101 G N 2.500 111.244 108.800 -0.094 0.000 2.568 101 G HA2 -0.069 4.522 3.960 1.052 0.000 0.231 101 G HA3 -0.069 4.522 3.960 1.052 0.000 0.231 101 G C -0.533 174.385 174.900 0.031 0.000 1.261 101 G CA -0.207 44.869 45.100 -0.041 0.000 0.855 101 G HN 0.729 nan 8.290 nan 0.000 0.576 102 D N -0.491 119.936 120.400 0.044 0.000 2.341 102 D HA 0.349 5.621 4.640 1.052 0.000 0.245 102 D C -0.407 175.955 176.300 0.104 0.000 1.106 102 D CA -0.307 53.758 54.000 0.108 0.000 0.905 102 D CB 0.999 41.870 40.800 0.117 0.000 1.202 102 D HN 0.005 nan 8.370 nan 0.000 0.426 103 L N 5.525 126.840 121.223 0.153 0.000 2.442 103 L HA 0.334 5.306 4.340 1.052 0.000 0.261 103 L C -1.752 175.073 176.870 -0.076 0.000 1.000 103 L CA -1.621 53.299 54.840 0.133 0.000 0.882 103 L CB 1.765 44.075 42.059 0.418 0.000 1.207 103 L HN 0.358 nan 8.230 nan 0.000 0.443 104 P HA -0.198 nan 4.420 nan 0.000 0.217 104 P C 1.519 178.622 177.300 -0.327 0.000 1.148 104 P CA 1.494 64.146 63.100 -0.747 0.000 0.828 104 P CB 0.418 31.715 31.700 -0.671 0.000 0.783 105 A N -1.382 121.388 122.820 -0.084 0.000 1.948 105 A HA -0.176 4.776 4.320 1.052 0.000 0.220 105 A C 1.347 178.612 177.584 -0.532 0.000 1.177 105 A CA 1.528 53.424 52.037 -0.235 0.000 0.636 105 A CB -1.600 17.131 19.000 -0.448 0.000 0.815 105 A HN 0.178 nan 8.150 nan 0.000 0.449 106 F N -0.800 118.968 119.950 -0.303 0.000 2.819 106 F HA 0.258 5.419 4.527 1.057 0.000 0.294 106 F C 1.467 177.177 175.800 -0.149 0.000 1.166 106 F CA -0.396 57.360 58.000 -0.408 0.000 1.374 106 F CB -0.573 37.775 39.000 -1.086 0.000 0.956 106 F HN 0.341 nan 8.300 nan 0.000 0.509 107 H N -0.215 118.881 119.070 0.043 0.000 2.352 107 H HA -0.188 4.999 4.556 1.052 0.000 0.299 107 H C 2.401 177.791 175.328 0.103 0.000 1.097 107 H CA 0.861 56.948 56.048 0.065 0.000 1.311 107 H CB 0.258 30.037 29.762 0.029 0.000 1.377 107 H HN 0.386 nan 8.280 nan 0.000 0.504 108 A N 0.449 123.409 122.820 0.232 0.000 2.067 108 A HA -0.286 4.665 4.320 1.052 0.000 0.224 108 A C 1.754 179.509 177.584 0.284 0.000 1.172 108 A CA 2.075 54.250 52.037 0.230 0.000 0.662 108 A CB -0.599 18.538 19.000 0.229 0.000 0.814 108 A HN 0.621 nan 8.150 nan 0.000 0.468 109 H N -2.612 116.551 119.070 0.154 0.000 2.729 109 H HA 0.126 5.313 4.556 1.051 0.000 0.263 109 H C 0.836 176.293 175.328 0.216 0.000 0.961 109 H CA -0.075 56.085 56.048 0.186 0.000 1.217 109 H CB 0.257 30.104 29.762 0.141 0.000 1.447 109 H HN 0.424 nan 8.280 nan 0.000 0.496 110 R N 1.991 122.678 120.500 0.312 0.000 2.619 110 R HA -0.136 4.836 4.340 1.052 0.000 0.268 110 R C -0.260 176.160 176.300 0.200 0.000 0.990 110 R CA 0.612 56.882 56.100 0.283 0.000 1.092 110 R CB -0.172 30.279 30.300 0.253 0.000 0.935 110 R HN 0.223 nan 8.270 nan 0.000 0.415 111 D N 1.308 121.818 120.400 0.183 0.000 2.811 111 D HA -0.227 5.044 4.640 1.052 0.000 0.231 111 D C -0.495 175.873 176.300 0.113 0.000 1.157 111 D CA 1.371 55.445 54.000 0.123 0.000 0.716 111 D CB -0.556 40.290 40.800 0.077 0.000 1.077 111 D HN 0.604 nan 8.370 nan 0.000 0.428 112 R N -1.867 118.720 120.500 0.145 0.000 2.962 112 R HA 0.635 5.607 4.340 1.052 0.000 0.256 112 R C 1.399 177.778 176.300 0.133 0.000 1.199 112 R CA -0.645 55.515 56.100 0.100 0.000 1.012 112 R CB 0.304 30.643 30.300 0.065 0.000 1.289 112 R HN 0.044 nan 8.270 nan 0.000 0.462 113 G N 0.896 109.744 108.800 0.080 0.000 2.702 113 G HA2 -0.363 4.228 3.960 1.052 0.000 0.342 113 G HA3 -0.363 4.228 3.960 1.052 0.000 0.342 113 G C 0.578 175.549 174.900 0.118 0.000 1.258 113 G CA 1.414 46.569 45.100 0.092 0.000 0.990 113 G HN 0.566 nan 8.290 nan 0.000 0.548 114 I N -1.202 119.457 120.570 0.149 0.000 3.694 114 I HA 0.236 5.037 4.170 1.052 0.000 0.259 114 I C 2.519 178.712 176.117 0.126 0.000 1.070 114 I CA 0.203 61.617 61.300 0.190 0.000 1.833 114 I CB -0.787 37.267 38.000 0.090 0.000 1.648 114 I HN 0.386 nan 8.210 nan 0.000 0.431 115 I N 1.669 122.184 120.570 -0.090 0.000 2.161 115 I HA -0.337 4.464 4.170 1.052 0.000 0.246 115 I C 1.735 177.493 176.117 -0.598 0.000 1.048 115 I CA 2.219 63.239 61.300 -0.466 0.000 1.314 115 I CB -0.476 37.001 38.000 -0.871 0.000 1.014 115 I HN 0.223 nan 8.210 nan 0.000 0.418 116 F N -0.353 119.632 119.950 0.058 0.000 2.639 116 F HA 0.243 5.406 4.527 1.060 0.000 0.302 116 F C 0.811 176.650 175.800 0.065 0.000 1.097 116 F CA -0.446 57.590 58.000 0.060 0.000 1.294 116 F CB -0.427 38.653 39.000 0.133 0.000 1.027 116 F HN -0.044 nan 8.300 nan 0.000 0.550 117 N N 1.720 120.512 118.700 0.154 0.000 2.402 117 N HA -0.015 5.357 4.740 1.052 0.000 0.252 117 N C 0.137 175.636 175.510 -0.019 0.000 1.118 117 N CA 0.300 53.439 53.050 0.148 0.000 0.945 117 N CB 0.163 38.824 38.487 0.290 0.000 1.147 117 N HN 0.019 nan 8.380 nan 0.000 0.495 118 N N 1.791 120.489 118.700 -0.003 0.000 2.273 118 N HA 0.214 5.585 4.740 1.052 0.000 0.231 118 N C 0.100 175.611 175.510 0.001 0.000 1.134 118 N CA -0.412 52.594 53.050 -0.073 0.000 0.856 118 N CB 0.249 38.703 38.487 -0.056 0.000 1.068 118 N HN 0.526 nan 8.380 nan 0.000 0.510 119 G N -0.228 108.614 108.800 0.070 0.000 2.531 119 G HA2 0.344 4.935 3.960 1.052 0.000 0.313 119 G HA3 0.344 4.935 3.960 1.052 0.000 0.313 119 G C -1.667 173.300 174.900 0.111 0.000 1.238 119 G CA -1.105 44.041 45.100 0.076 0.000 0.994 119 G HN 0.032 nan 8.290 nan 0.000 0.493 120 P HA -0.018 nan 4.420 nan 0.000 0.226 120 P C 1.983 179.320 177.300 0.061 0.000 1.153 120 P CA 1.491 64.635 63.100 0.073 0.000 0.777 120 P CB 0.015 31.738 31.700 0.037 0.000 0.794 121 T N -4.512 110.072 114.554 0.048 0.000 2.788 121 T HA -0.226 4.755 4.350 1.052 0.000 0.268 121 T C 1.650 176.359 174.700 0.014 0.000 1.044 121 T CA 0.602 62.697 62.100 -0.008 0.000 1.139 121 T CB -1.427 67.425 68.868 -0.027 0.000 0.867 121 T HN 0.120 nan 8.240 nan 0.000 0.454 122 W N 2.708 123.974 121.300 -0.057 0.000 2.302 122 W HA -0.205 5.080 4.660 1.041 0.000 0.320 122 W C 2.434 178.925 176.519 -0.046 0.000 1.241 122 W CA 1.925 59.239 57.345 -0.051 0.000 1.264 122 W CB -0.388 29.046 29.460 -0.043 0.000 1.154 122 W HN 0.270 nan 8.180 nan 0.000 0.483 123 K N 0.009 120.227 120.400 -0.304 0.000 2.044 123 K HA -0.245 4.706 4.320 1.052 0.000 0.210 123 K C 1.762 178.063 176.600 -0.498 0.000 1.049 123 K CA 2.308 58.213 56.287 -0.638 0.000 0.927 123 K CB -0.566 31.830 32.500 -0.174 0.000 0.713 123 K HN 0.175 nan 8.250 nan 0.000 0.443 124 D N 0.204 120.439 120.400 -0.276 0.000 2.137 124 D HA -0.085 5.187 4.640 1.052 0.000 0.202 124 D C 1.986 178.206 176.300 -0.134 0.000 0.970 124 D CA 1.253 55.153 54.000 -0.167 0.000 0.837 124 D CB -0.093 40.644 40.800 -0.107 0.000 0.981 124 D HN 0.306 nan 8.370 nan 0.000 0.475 125 I N 1.086 121.523 120.570 -0.222 0.000 2.394 125 I HA -0.152 4.650 4.170 1.052 0.000 0.251 125 I C 2.489 178.556 176.117 -0.083 0.000 1.136 125 I CA 0.810 62.021 61.300 -0.148 0.000 1.425 125 I CB -0.617 37.251 38.000 -0.220 0.000 1.079 125 I HN -0.132 nan 8.210 nan 0.000 0.425 126 R N 1.757 122.090 120.500 -0.278 0.000 2.070 126 R HA -0.199 4.773 4.340 1.052 0.000 0.232 126 R C 2.571 178.760 176.300 -0.185 0.000 1.138 126 R CA 1.862 57.784 56.100 -0.296 0.000 0.936 126 R CB -0.375 29.551 30.300 -0.622 0.000 0.839 126 R HN 0.271 nan 8.270 nan 0.000 0.429 127 R N -0.557 119.816 120.500 -0.211 0.000 2.117 127 R HA -0.203 4.768 4.340 1.052 0.000 0.243 127 R C 2.129 178.429 176.300 -0.000 0.000 1.143 127 R CA 2.021 58.057 56.100 -0.107 0.000 0.968 127 R CB -0.506 29.737 30.300 -0.094 0.000 0.863 127 R HN 0.361 nan 8.270 nan 0.000 0.444 128 F N 0.731 120.642 119.950 -0.064 0.000 2.128 128 F HA -0.085 5.074 4.527 1.054 0.000 0.295 128 F C 2.161 177.963 175.800 0.005 0.000 1.100 128 F CA 1.848 59.851 58.000 0.005 0.000 1.260 128 F CB -0.303 38.754 39.000 0.094 0.000 1.009 128 F HN 0.009 nan 8.300 nan 0.000 0.476 129 S N 0.807 116.509 115.700 0.003 0.000 2.382 129 S HA -0.169 4.932 4.470 1.052 0.000 0.228 129 S C 1.899 176.408 174.600 -0.151 0.000 1.027 129 S CA 1.139 59.282 58.200 -0.094 0.000 0.991 129 S CB -0.716 62.479 63.200 -0.009 0.000 0.823 129 S HN 0.275 nan 8.310 nan 0.000 0.469 130 L N 2.183 123.334 121.223 -0.120 0.000 2.027 130 L HA -0.050 4.921 4.340 1.052 0.000 0.206 130 L C 2.518 179.317 176.870 -0.117 0.000 1.074 130 L CA 1.795 56.574 54.840 -0.103 0.000 0.745 130 L CB -1.922 40.084 42.059 -0.088 0.000 0.898 130 L HN 0.251 nan 8.230 nan 0.000 0.433 131 T N -0.906 113.557 114.554 -0.153 0.000 2.665 131 T HA -0.221 4.760 4.350 1.052 0.000 0.268 131 T C 1.725 176.310 174.700 -0.192 0.000 1.035 131 T CA 2.186 64.185 62.100 -0.168 0.000 1.151 131 T CB -0.415 68.334 68.868 -0.198 0.000 0.862 131 T HN 0.427 nan 8.240 nan 0.000 0.438 132 T N 2.557 116.927 114.554 -0.306 0.000 2.708 132 T HA 0.025 5.006 4.350 1.052 0.000 0.266 132 T C 1.940 176.657 174.700 0.029 0.000 1.037 132 T CA 0.590 62.578 62.100 -0.186 0.000 1.146 132 T CB -0.347 68.326 68.868 -0.325 0.000 0.865 132 T HN 0.096 nan 8.240 nan 0.000 0.435 133 L N 1.485 122.683 121.223 -0.042 0.000 2.127 133 L HA -0.097 4.875 4.340 1.052 0.000 0.211 133 L C 2.678 179.565 176.870 0.028 0.000 1.089 133 L CA 1.692 56.532 54.840 0.000 0.000 0.757 133 L CB -1.052 40.980 42.059 -0.046 0.000 0.899 133 L HN 0.358 nan 8.230 nan 0.000 0.434 134 R N 0.277 120.769 120.500 -0.014 0.000 2.073 134 R HA -0.157 4.814 4.340 1.052 0.000 0.234 134 R C 1.835 178.126 176.300 -0.015 0.000 1.134 134 R CA 1.827 57.915 56.100 -0.020 0.000 0.952 134 R CB -0.174 30.099 30.300 -0.044 0.000 0.850 134 R HN 0.315 nan 8.270 nan 0.000 0.433 135 N N -0.356 118.326 118.700 -0.029 0.000 2.381 135 N HA -0.136 5.235 4.740 1.052 0.000 0.182 135 N C 0.964 176.366 175.510 -0.181 0.000 1.025 135 N CA 1.064 54.053 53.050 -0.103 0.000 0.888 135 N CB -0.137 38.263 38.487 -0.145 0.000 0.965 135 N HN 0.389 nan 8.380 nan 0.000 0.438 136 Y N -0.198 120.072 120.300 -0.050 0.000 2.511 136 Y HA 0.207 5.386 4.550 1.050 0.000 0.279 136 Y C 2.111 178.005 175.900 -0.011 0.000 1.157 136 Y CA 0.195 58.279 58.100 -0.027 0.000 1.300 136 Y CB 0.230 38.671 38.460 -0.031 0.000 1.052 136 Y HN 0.018 nan 8.280 nan 0.000 0.529 137 G N 0.018 108.867 108.800 0.081 0.000 3.434 137 G HA2 0.279 4.871 3.960 1.052 0.000 0.258 137 G HA3 0.279 4.871 3.960 1.052 0.000 0.258 137 G C 0.305 175.219 174.900 0.023 0.000 1.128 137 G CA -0.153 44.980 45.100 0.054 0.000 0.792 137 G HN 0.184 nan 8.290 nan 0.000 0.539 143 N N 1.130 119.879 118.700 0.082 0.000 2.106 143 N HA -0.023 5.348 4.740 1.052 0.000 0.188 143 N C 1.881 177.453 175.510 0.104 0.000 1.029 143 N CA 1.740 54.848 53.050 0.096 0.000 0.848 143 N CB -0.210 38.325 38.487 0.079 0.000 1.007 143 N HN 0.624 nan 8.380 nan 0.000 0.423 144 E N 0.301 120.555 120.200 0.091 0.000 2.048 144 E HA -0.195 4.786 4.350 1.052 0.000 0.202 144 E C 1.703 178.371 176.600 0.114 0.000 1.021 144 E CA 1.923 58.384 56.400 0.102 0.000 0.825 144 E CB -0.110 29.639 29.700 0.083 0.000 0.756 144 E HN 0.212 nan 8.360 nan 0.000 0.454 145 S N 0.349 116.110 115.700 0.101 0.000 2.365 145 S HA -0.240 4.861 4.470 1.052 0.000 0.225 145 S C 1.899 176.579 174.600 0.134 0.000 1.039 145 S CA 1.484 59.748 58.200 0.106 0.000 1.033 145 S CB -0.429 62.824 63.200 0.089 0.000 0.887 145 S HN 0.293 nan 8.310 nan 0.000 0.447 146 R N 0.792 121.378 120.500 0.142 0.000 2.080 146 R HA -0.086 4.885 4.340 1.052 0.000 0.236 146 R C 2.201 178.623 176.300 0.203 0.000 1.137 146 R CA 1.696 57.900 56.100 0.173 0.000 0.943 146 R CB -0.447 29.951 30.300 0.164 0.000 0.846 146 R HN 0.407 nan 8.270 nan 0.000 0.431 147 I N 0.710 121.391 120.570 0.184 0.000 2.226 147 I HA -0.310 4.491 4.170 1.052 0.000 0.245 147 I C 2.536 178.778 176.117 0.208 0.000 1.100 147 I CA 1.393 62.812 61.300 0.199 0.000 1.374 147 I CB -0.444 37.663 38.000 0.178 0.000 1.057 147 I HN 0.322 nan 8.210 nan 0.000 0.413 148 Q N 0.491 120.398 119.800 0.179 0.000 2.030 148 Q HA -0.284 4.687 4.340 1.052 0.000 0.204 148 Q C 2.375 178.482 176.000 0.179 0.000 0.986 148 Q CA 1.836 57.738 55.803 0.164 0.000 0.843 148 Q CB -0.347 28.471 28.738 0.133 0.000 0.904 148 Q HN 0.418 nan 8.270 nan 0.000 0.420 149 R N 0.802 121.417 120.500 0.190 0.000 2.094 149 R HA -0.230 4.741 4.340 1.052 0.000 0.239 149 R C 2.176 178.663 176.300 0.312 0.000 1.137 149 R CA 1.825 58.050 56.100 0.207 0.000 0.943 149 R CB -0.122 30.314 30.300 0.228 0.000 0.850 149 R HN 0.102 nan 8.270 nan 0.000 0.433 150 E N 0.196 120.651 120.200 0.425 0.000 2.097 150 E HA -0.189 4.793 4.350 1.052 0.000 0.196 150 E C 1.721 178.640 176.600 0.531 0.000 1.000 150 E CA 1.811 58.576 56.400 0.608 0.000 0.804 150 E CB -0.405 29.562 29.700 0.444 0.000 0.740 150 E HN 0.462 nan 8.360 nan 0.000 0.454 151 A N 0.865 123.887 122.820 0.336 0.000 1.927 151 A HA -0.319 4.632 4.320 1.052 0.000 0.220 151 A C 2.184 179.905 177.584 0.229 0.000 1.185 151 A CA 2.208 54.405 52.037 0.267 0.000 0.639 151 A CB -1.238 17.881 19.000 0.198 0.000 0.820 151 A HN 0.595 nan 8.150 nan 0.000 0.451 152 H N -0.311 118.749 119.070 -0.016 0.000 2.297 152 H HA -0.251 4.936 4.556 1.051 0.000 0.289 152 H C 1.645 176.835 175.328 -0.231 0.000 1.105 152 H CA 2.508 58.419 56.048 -0.229 0.000 1.219 152 H CB -0.821 28.659 29.762 -0.470 0.000 1.351 152 H HN 0.508 nan 8.280 nan 0.000 0.481 153 F N -0.277 119.832 119.950 0.265 0.000 2.259 153 F HA -0.058 5.099 4.527 1.050 0.000 0.298 153 F C 2.633 178.384 175.800 -0.082 0.000 1.088 153 F CA 0.573 58.594 58.000 0.035 0.000 1.358 153 F CB -0.622 38.392 39.000 0.025 0.000 1.040 153 F HN 0.170 nan 8.300 nan 0.000 0.505 154 L N 0.094 121.516 121.223 0.332 0.000 1.976 154 L HA -0.178 4.793 4.340 1.052 0.000 0.209 154 L C 2.148 179.101 176.870 0.138 0.000 1.071 154 L CA 1.684 56.694 54.840 0.284 0.000 0.746 154 L CB -1.105 41.149 42.059 0.325 0.000 0.890 154 L HN -0.001 nan 8.230 nan 0.000 0.432 155 L N 0.006 121.317 121.223 0.148 0.000 2.051 155 L HA -0.267 4.704 4.340 1.052 0.000 0.214 155 L C 2.642 179.585 176.870 0.121 0.000 1.076 155 L CA 1.976 56.916 54.840 0.167 0.000 0.758 155 L CB -1.470 40.600 42.059 0.019 0.000 0.890 155 L HN 0.527 nan 8.230 nan 0.000 0.433 156 E N -0.659 119.574 120.200 0.055 0.000 2.031 156 E HA -0.226 4.755 4.350 1.052 0.000 0.193 156 E C 2.169 178.760 176.600 -0.015 0.000 0.994 156 E CA 1.304 57.721 56.400 0.029 0.000 0.800 156 E CB -0.013 29.723 29.700 0.061 0.000 0.752 156 E HN 0.439 nan 8.360 nan 0.000 0.447 157 A N 0.596 123.364 122.820 -0.086 0.000 2.015 157 A HA -0.108 4.843 4.320 1.052 0.000 0.219 157 A C 2.129 179.633 177.584 -0.134 0.000 1.163 157 A CA 0.888 52.855 52.037 -0.117 0.000 0.646 157 A CB -0.405 18.497 19.000 -0.164 0.000 0.806 157 A HN 0.306 nan 8.150 nan 0.000 0.448 158 L N -1.685 119.452 121.223 -0.143 0.000 2.095 158 L HA -0.049 4.922 4.340 1.052 0.000 0.204 158 L C 2.785 179.514 176.870 -0.236 0.000 1.080 158 L CA 0.929 55.546 54.840 -0.372 0.000 0.759 158 L CB -0.350 41.305 42.059 -0.672 0.000 0.914 158 L HN 0.305 nan 8.230 nan 0.000 0.439 159 R N 0.181 120.765 120.500 0.139 0.000 2.105 159 R HA -0.186 4.785 4.340 1.052 0.000 0.239 159 R C 2.231 178.561 176.300 0.049 0.000 1.135 159 R CA 1.392 57.633 56.100 0.235 0.000 0.967 159 R CB -0.086 30.334 30.300 0.201 0.000 0.861 159 R HN 0.256 nan 8.270 nan 0.000 0.442 160 K N -0.420 119.967 120.400 -0.022 0.000 2.209 160 K HA -0.118 4.833 4.320 1.052 0.000 0.204 160 K C 1.978 178.525 176.600 -0.088 0.000 1.048 160 K CA 1.721 57.982 56.287 -0.043 0.000 0.940 160 K CB -0.081 32.393 32.500 -0.043 0.000 0.729 160 K HN 0.393 nan 8.250 nan 0.000 0.451 161 T N -1.074 113.361 114.554 -0.200 0.000 2.881 161 T HA -0.158 4.823 4.350 1.052 0.000 0.270 161 T C 0.536 175.184 174.700 -0.086 0.000 1.068 161 T CA 0.409 62.358 62.100 -0.251 0.000 1.131 161 T CB -0.138 68.323 68.868 -0.678 0.000 0.871 161 T HN 0.202 nan 8.240 nan 0.000 0.479 162 Q N 0.498 120.281 119.800 -0.028 0.000 2.457 162 Q HA -0.153 4.819 4.340 1.052 0.000 0.333 162 Q C 0.931 176.970 176.000 0.065 0.000 1.448 162 Q CA 0.490 56.316 55.803 0.038 0.000 0.891 162 Q CB -2.212 26.542 28.738 0.027 0.000 1.142 162 Q HN 1.100 nan 8.270 nan 0.000 0.375 163 G N 0.307 109.169 108.800 0.104 0.000 2.361 163 G HA2 -0.326 4.266 3.960 1.052 0.000 0.294 163 G HA3 -0.326 4.266 3.960 1.052 0.000 0.294 163 G C 0.237 175.214 174.900 0.129 0.000 1.004 163 G CA 1.078 46.260 45.100 0.137 0.000 0.870 163 G HN 0.415 nan 8.290 nan 0.000 0.510 164 Q N -0.807 119.072 119.800 0.131 0.000 2.240 164 Q HA 0.452 5.423 4.340 1.052 0.000 0.260 164 Q C -2.505 173.648 176.000 0.256 0.000 1.018 164 Q CA -1.991 53.899 55.803 0.144 0.000 0.898 164 Q CB 1.330 30.128 28.738 0.099 0.000 1.301 164 Q HN 0.110 nan 8.270 nan 0.000 0.469 165 P HA 0.167 nan 4.420 nan 0.000 0.276 165 P C -1.098 176.373 177.300 0.285 0.000 1.235 165 P CA 0.215 63.432 63.100 0.195 0.000 0.772 165 P CB 0.040 31.797 31.700 0.096 0.000 0.871 166 F N -0.173 119.786 119.950 0.014 0.000 2.631 166 F HA 0.527 5.685 4.527 1.051 0.000 0.308 166 F C -0.948 174.838 175.800 -0.023 0.000 1.097 166 F CA -1.319 56.684 58.000 0.006 0.000 0.952 166 F CB 1.377 40.385 39.000 0.013 0.000 1.307 166 F HN 0.017 nan 8.300 nan 0.000 0.450 167 D N 4.310 124.708 120.400 -0.003 0.000 2.339 167 D HA 0.268 5.539 4.640 1.052 0.000 0.241 167 D C -1.564 174.694 176.300 -0.071 0.000 1.183 167 D CA -2.231 51.680 54.000 -0.150 0.000 0.859 167 D CB 1.706 42.493 40.800 -0.022 0.000 1.067 167 D HN 0.381 nan 8.370 nan 0.000 0.484 168 P HA -0.075 nan 4.420 nan 0.000 0.229 168 P C 1.206 178.460 177.300 -0.076 0.000 1.160 168 P CA 0.475 63.522 63.100 -0.089 0.000 0.777 168 P CB 0.257 31.818 31.700 -0.231 0.000 0.814 169 T N 0.016 114.430 114.554 -0.233 0.000 2.714 169 T HA -0.179 4.803 4.350 1.052 0.000 0.268 169 T C 0.851 175.223 174.700 -0.546 0.000 1.036 169 T CA 1.560 63.403 62.100 -0.428 0.000 1.148 169 T CB -0.717 67.776 68.868 -0.626 0.000 0.856 169 T HN 0.159 nan 8.240 nan 0.000 0.462 170 F N -0.920 119.022 119.950 -0.013 0.000 2.668 170 F HA 0.461 5.621 4.527 1.056 0.000 0.301 170 F C 1.137 176.958 175.800 0.035 0.000 1.106 170 F CA -0.481 57.499 58.000 -0.033 0.000 1.289 170 F CB 0.174 39.149 39.000 -0.041 0.000 1.006 170 F HN 0.008 nan 8.300 nan 0.000 0.535 171 L N 0.519 121.876 121.223 0.222 0.000 2.379 171 L HA 0.189 5.160 4.340 1.052 0.000 0.190 171 L C 2.298 179.302 176.870 0.223 0.000 1.111 171 L CA 1.083 56.091 54.840 0.279 0.000 0.820 171 L CB -0.509 41.748 42.059 0.330 0.000 1.046 171 L HN 0.190 nan 8.230 nan 0.000 0.485 172 I N -2.737 117.933 120.570 0.166 0.000 2.493 172 I HA 0.004 4.805 4.170 1.052 0.000 0.254 172 I C 1.999 178.168 176.117 0.087 0.000 1.160 172 I CA 1.439 62.830 61.300 0.151 0.000 1.445 172 I CB -1.041 37.038 38.000 0.131 0.000 1.086 172 I HN 0.230 nan 8.210 nan 0.000 0.433 173 G N 0.632 109.431 108.800 -0.002 0.000 2.470 173 G HA2 -0.185 4.406 3.960 1.052 0.000 0.220 173 G HA3 -0.185 4.406 3.960 1.052 0.000 0.220 173 G C 1.462 176.320 174.900 -0.070 0.000 1.121 173 G CA 0.915 45.983 45.100 -0.054 0.000 0.766 173 G HN 0.584 nan 8.290 nan 0.000 0.553 174 C N 0.741 119.973 119.300 -0.114 0.000 2.435 174 C HA 0.230 5.321 4.460 1.052 0.000 0.279 174 C C 3.434 178.437 174.990 0.022 0.000 1.321 174 C CA 0.482 59.400 59.018 -0.167 0.000 1.752 174 C CB -0.909 26.428 27.740 -0.672 0.000 1.959 174 C HN 0.575 nan 8.230 nan 0.000 0.500 175 A N 1.940 124.820 122.820 0.100 0.000 1.858 175 A HA -0.084 4.868 4.320 1.052 0.000 0.216 175 A C 0.233 177.932 177.584 0.193 0.000 1.190 175 A CA 1.806 53.972 52.037 0.214 0.000 0.617 175 A CB -1.846 17.312 19.000 0.264 0.000 0.827 175 A HN 0.419 nan 8.150 nan 0.000 0.443 176 P HA -0.133 nan 4.420 nan 0.000 0.215 176 P C 1.860 179.271 177.300 0.186 0.000 1.153 176 P CA 1.239 64.431 63.100 0.153 0.000 0.853 176 P CB -0.297 31.472 31.700 0.115 0.000 0.788 177 C N -0.560 118.858 119.300 0.196 0.000 2.386 177 C HA -0.200 4.892 4.460 1.052 0.000 0.279 177 C C 2.586 177.829 174.990 0.422 0.000 1.208 177 C CA 1.632 60.840 59.018 0.315 0.000 1.747 177 C CB -2.014 25.889 27.740 0.271 0.000 2.046 177 C HN 0.206 nan 8.230 nan 0.000 0.453 178 N N 0.398 119.296 118.700 0.331 0.000 2.021 178 N HA -0.145 5.227 4.740 1.052 0.000 0.198 178 N C 1.678 177.306 175.510 0.197 0.000 1.041 178 N CA 1.954 55.105 53.050 0.169 0.000 0.862 178 N CB -0.919 37.524 38.487 -0.073 0.000 1.048 178 N HN 0.453 nan 8.380 nan 0.000 0.427 179 V N 1.279 121.315 119.914 0.204 0.000 2.278 179 V HA -0.237 4.515 4.120 1.052 0.000 0.251 179 V C 2.327 178.517 176.094 0.161 0.000 1.062 179 V CA 1.464 63.876 62.300 0.187 0.000 1.038 179 V CB -0.471 31.458 31.823 0.177 0.000 0.646 179 V HN 0.221 nan 8.190 nan 0.000 0.447 180 I N 0.285 120.968 120.570 0.188 0.000 2.252 180 I HA -0.135 4.667 4.170 1.052 0.000 0.245 180 I C 2.402 178.604 176.117 0.141 0.000 1.102 180 I CA 1.627 63.025 61.300 0.162 0.000 1.385 180 I CB -0.675 37.463 38.000 0.229 0.000 1.064 180 I HN 0.185 nan 8.210 nan 0.000 0.414 181 A N -0.472 122.526 122.820 0.296 0.000 1.908 181 A HA -0.326 4.626 4.320 1.052 0.000 0.218 181 A C 2.120 179.796 177.584 0.153 0.000 1.181 181 A CA 2.354 54.584 52.037 0.323 0.000 0.627 181 A CB -1.156 18.177 19.000 0.554 0.000 0.818 181 A HN 0.555 nan 8.150 nan 0.000 0.445 182 D N -0.735 119.743 120.400 0.131 0.000 2.144 182 D HA -0.079 5.192 4.640 1.052 0.000 0.200 182 D C 1.699 177.999 176.300 0.000 0.000 0.978 182 D CA 1.183 55.242 54.000 0.100 0.000 0.833 182 D CB -0.127 40.763 40.800 0.151 0.000 0.961 182 D HN 0.500 nan 8.370 nan 0.000 0.470 183 I N 0.007 120.535 120.570 -0.070 0.000 2.286 183 I HA -0.163 4.638 4.170 1.052 0.000 0.245 183 I C 1.998 177.859 176.117 -0.426 0.000 1.104 183 I CA 0.350 61.501 61.300 -0.250 0.000 1.397 183 I CB 0.050 37.931 38.000 -0.197 0.000 1.072 183 I HN 0.188 nan 8.210 nan 0.000 0.417 184 L N -0.531 120.415 121.223 -0.462 0.000 2.068 184 L HA -0.044 4.927 4.340 1.052 0.000 0.204 184 L C 1.272 177.560 176.870 -0.969 0.000 1.076 184 L CA 2.143 56.451 54.840 -0.886 0.000 0.753 184 L CB -0.471 40.776 42.059 -1.354 0.000 0.910 184 L HN 0.243 nan 8.230 nan 0.000 0.439 185 F N -1.678 118.249 119.950 -0.039 0.000 2.859 185 F HA 0.347 5.507 4.527 1.054 0.000 0.324 185 F C 1.140 177.009 175.800 0.115 0.000 1.158 185 F CA -0.713 57.342 58.000 0.092 0.000 1.147 185 F CB -0.332 38.682 39.000 0.022 0.000 1.137 185 F HN -0.102 nan 8.300 nan 0.000 0.516 186 R N 1.988 122.577 120.500 0.148 0.000 3.460 186 R HA -0.277 4.694 4.340 1.052 0.000 0.254 186 R C -0.215 176.152 176.300 0.113 0.000 1.028 186 R CA 0.709 56.879 56.100 0.118 0.000 0.688 186 R CB -1.038 29.323 30.300 0.102 0.000 1.062 186 R HN 0.436 nan 8.270 nan 0.000 0.463 187 K N 0.190 120.671 120.400 0.134 0.000 2.182 187 K HA 0.261 5.212 4.320 1.052 0.000 0.262 187 K C -1.173 175.393 176.600 -0.056 0.000 0.957 187 K CA -0.866 55.427 56.287 0.010 0.000 0.842 187 K CB 0.947 33.442 32.500 -0.008 0.000 1.099 187 K HN 0.258 nan 8.250 nan 0.000 0.438 188 H N 3.900 122.818 119.070 -0.253 0.000 2.492 188 H HA 0.377 5.565 4.556 1.052 0.000 0.345 188 H C -1.311 173.712 175.328 -0.508 0.000 1.136 188 H CA -0.513 55.371 56.048 -0.273 0.000 1.202 188 H CB 0.747 30.400 29.762 -0.182 0.000 1.524 188 H HN 0.488 nan 8.280 nan 0.000 0.506 189 F N 1.575 121.110 119.950 -0.691 0.000 2.508 189 F HA 0.119 5.277 4.527 1.052 0.000 0.325 189 F C 0.451 175.991 175.800 -0.433 0.000 1.090 189 F CA -0.784 56.805 58.000 -0.686 0.000 0.945 189 F CB 1.391 39.393 39.000 -1.662 0.000 1.156 189 F HN 0.509 nan 8.300 nan 0.000 0.463 190 D N 1.037 121.455 120.400 0.029 0.000 2.302 190 D HA 0.067 5.338 4.640 1.052 0.000 0.248 190 D C 0.310 176.790 176.300 0.299 0.000 1.094 190 D CA 0.095 54.199 54.000 0.174 0.000 0.897 190 D CB 0.581 41.473 40.800 0.153 0.000 1.200 190 D HN 0.511 nan 8.370 nan 0.000 0.429 191 Y N 1.881 122.276 120.300 0.158 0.000 2.749 191 Y HA -0.014 5.167 4.550 1.052 0.000 0.321 191 Y C 1.016 177.065 175.900 0.248 0.000 1.195 191 Y CA -0.106 58.164 58.100 0.283 0.000 1.338 191 Y CB 0.101 38.694 38.460 0.221 0.000 1.017 191 Y HN 0.342 nan 8.280 nan 0.000 0.517 192 N N -1.271 117.629 118.700 0.333 0.000 2.082 192 N HA -0.054 5.317 4.740 1.052 0.000 0.228 192 N C -0.651 174.967 175.510 0.179 0.000 1.341 192 N CA 0.106 53.282 53.050 0.209 0.000 0.873 192 N CB 0.306 38.887 38.487 0.157 0.000 1.137 192 N HN 0.192 nan 8.380 nan 0.000 0.505 193 D N 1.992 122.538 120.400 0.244 0.000 2.412 193 D HA -0.035 5.237 4.640 1.052 0.000 0.257 193 D C 0.967 177.382 176.300 0.192 0.000 1.217 193 D CA 0.487 54.628 54.000 0.235 0.000 0.897 193 D CB 1.009 42.019 40.800 0.350 0.000 1.132 193 D HN 0.144 nan 8.370 nan 0.000 0.493 194 E N 2.603 122.868 120.200 0.110 0.000 2.209 194 E HA -0.203 4.778 4.350 1.052 0.000 0.196 194 E C 1.319 177.931 176.600 0.020 0.000 0.993 194 E CA 0.723 57.144 56.400 0.035 0.000 0.819 194 E CB 0.386 30.093 29.700 0.012 0.000 0.745 194 E HN 0.270 nan 8.360 nan 0.000 0.477 195 K N 0.184 120.644 120.400 0.099 0.000 2.044 195 K HA -0.087 4.865 4.320 1.052 0.000 0.204 195 K C 1.816 178.408 176.600 -0.014 0.000 1.049 195 K CA 0.564 56.900 56.287 0.081 0.000 0.945 195 K CB -0.621 32.025 32.500 0.244 0.000 0.724 195 K HN 0.078 nan 8.250 nan 0.000 0.440 196 F N 1.948 121.802 119.950 -0.161 0.000 2.043 196 F HA -0.272 4.885 4.527 1.051 0.000 0.297 196 F C 2.010 177.599 175.800 -0.351 0.000 1.118 196 F CA 1.473 59.185 58.000 -0.481 0.000 1.202 196 F CB -0.770 37.985 39.000 -0.409 0.000 0.965 196 F HN -0.050 nan 8.300 nan 0.000 0.482 197 L N 0.053 121.138 121.223 -0.230 0.000 2.131 197 L HA -0.188 4.783 4.340 1.052 0.000 0.210 197 L C 2.534 179.236 176.870 -0.280 0.000 1.092 197 L CA 1.730 56.392 54.840 -0.297 0.000 0.759 197 L CB -0.892 41.039 42.059 -0.214 0.000 0.903 197 L HN 0.071 nan 8.230 nan 0.000 0.435 198 R N -0.496 119.859 120.500 -0.243 0.000 2.073 198 R HA -0.136 4.835 4.340 1.052 0.000 0.234 198 R C 2.033 178.155 176.300 -0.297 0.000 1.134 198 R CA 1.561 57.529 56.100 -0.219 0.000 0.952 198 R CB -0.758 29.439 30.300 -0.170 0.000 0.850 198 R HN 0.108 nan 8.270 nan 0.000 0.433 199 L N 0.323 121.257 121.223 -0.483 0.000 2.042 199 L HA -0.108 4.863 4.340 1.052 0.000 0.210 199 L C 2.278 178.390 176.870 -1.263 0.000 1.076 199 L CA 1.827 56.155 54.840 -0.854 0.000 0.749 199 L CB -0.902 40.655 42.059 -0.837 0.000 0.893 199 L HN 0.338 nan 8.230 nan 0.000 0.432 200 M N -2.634 116.487 119.600 -0.799 0.000 2.175 200 M HA -0.255 4.856 4.480 1.052 0.000 0.264 200 M C 2.352 178.571 176.300 -0.136 0.000 1.063 200 M CA 1.557 56.560 55.300 -0.495 0.000 1.119 200 M CB -0.651 31.774 32.600 -0.292 0.000 1.377 200 M HN 0.189 nan 8.290 nan 0.000 0.415 201 Y N 1.451 121.677 120.300 -0.123 0.000 2.224 201 Y HA -0.230 4.952 4.550 1.054 0.000 0.289 201 Y C 2.027 177.879 175.900 -0.080 0.000 1.146 201 Y CA 1.353 59.462 58.100 0.015 0.000 1.182 201 Y CB -0.044 38.341 38.460 -0.125 0.000 0.983 201 Y HN 0.024 nan 8.280 nan 0.000 0.524 202 L N -0.860 120.275 121.223 -0.147 0.000 2.046 202 L HA -0.205 4.766 4.340 1.052 0.000 0.208 202 L C 2.298 179.141 176.870 -0.046 0.000 1.077 202 L CA 1.622 56.372 54.840 -0.149 0.000 0.747 202 L CB -1.886 40.077 42.059 -0.161 0.000 0.896 202 L HN 0.241 nan 8.230 nan 0.000 0.432 203 F N 0.114 119.980 119.950 -0.140 0.000 2.134 203 F HA -0.177 4.985 4.527 1.057 0.000 0.299 203 F C 2.500 178.245 175.800 -0.091 0.000 1.097 203 F CA 0.971 58.884 58.000 -0.145 0.000 1.264 203 F CB -1.527 37.387 39.000 -0.144 0.000 1.001 203 F HN 0.284 nan 8.300 nan 0.000 0.479 204 N N -0.152 118.587 118.700 0.065 0.000 2.171 204 N HA -0.199 5.172 4.740 1.052 0.000 0.184 204 N C 1.884 177.371 175.510 -0.037 0.000 1.021 204 N CA 0.900 53.958 53.050 0.014 0.000 0.854 204 N CB -0.020 38.407 38.487 -0.099 0.000 0.994 204 N HN 0.242 nan 8.380 nan 0.000 0.426 205 E N 0.490 120.545 120.200 -0.241 0.000 2.077 205 E HA -0.182 4.799 4.350 1.052 0.000 0.193 205 E C 1.529 178.084 176.600 -0.074 0.000 0.989 205 E CA 1.355 57.590 56.400 -0.276 0.000 0.800 205 E CB 0.037 29.454 29.700 -0.471 0.000 0.746 205 E HN 0.331 nan 8.360 nan 0.000 0.452 206 N N -0.319 118.346 118.700 -0.058 0.000 2.109 206 N HA -0.129 5.242 4.740 1.052 0.000 0.188 206 N C 1.529 177.072 175.510 0.054 0.000 1.034 206 N CA 0.874 53.885 53.050 -0.066 0.000 0.846 206 N CB -0.622 37.778 38.487 -0.146 0.000 1.010 206 N HN 0.159 nan 8.380 nan 0.000 0.425 207 F N 2.827 122.740 119.950 -0.062 0.000 2.063 207 F HA -0.245 4.911 4.527 1.048 0.000 0.298 207 F C 2.588 178.401 175.800 0.022 0.000 1.109 207 F CA 1.490 59.501 58.000 0.017 0.000 1.212 207 F CB -1.192 37.856 39.000 0.080 0.000 0.973 207 F HN 0.293 nan 8.300 nan 0.000 0.480 208 H N -0.005 119.083 119.070 0.030 0.000 2.255 208 H HA -0.223 4.965 4.556 1.052 0.000 0.290 208 H C 2.289 177.524 175.328 -0.154 0.000 1.087 208 H CA 2.502 58.502 56.048 -0.080 0.000 1.213 208 H CB -0.578 29.142 29.762 -0.069 0.000 1.349 208 H HN 0.217 nan 8.280 nan 0.000 0.487 209 L N 0.854 122.067 121.223 -0.017 0.000 2.046 209 L HA -0.137 4.834 4.340 1.052 0.000 0.208 209 L C 3.008 179.784 176.870 -0.156 0.000 1.077 209 L CA 1.078 55.866 54.840 -0.086 0.000 0.747 209 L CB -1.257 40.793 42.059 -0.015 0.000 0.896 209 L HN 0.291 nan 8.230 nan 0.000 0.432 210 L N -1.060 120.080 121.223 -0.138 0.000 2.349 210 L HA -0.162 4.810 4.340 1.052 0.000 0.220 210 L C 1.829 178.683 176.870 -0.027 0.000 1.130 210 L CA 0.880 55.630 54.840 -0.149 0.000 0.791 210 L CB -0.538 41.287 42.059 -0.390 0.000 0.918 210 L HN 0.168 nan 8.230 nan 0.000 0.444 211 S N -1.926 113.713 115.700 -0.102 0.000 2.597 211 S HA 0.059 5.161 4.470 1.052 0.000 0.224 211 S C 0.807 175.303 174.600 -0.173 0.000 0.955 211 S CA 0.115 58.257 58.200 -0.098 0.000 0.933 211 S CB -0.420 62.678 63.200 -0.170 0.000 0.788 211 S HN 0.559 nan 8.310 nan 0.000 0.488 212 T N -0.628 113.778 114.554 -0.247 0.000 2.943 212 T HA 0.439 5.421 4.350 1.052 0.000 0.284 212 T C -2.378 172.280 174.700 -0.070 0.000 1.015 212 T CA -2.079 59.872 62.100 -0.247 0.000 1.042 212 T CB 1.564 70.201 68.868 -0.386 0.000 1.055 212 T HN -0.238 nan 8.240 nan 0.000 0.500 213 P HA -0.071 nan 4.420 nan 0.000 0.215 213 P C 1.398 178.719 177.300 0.035 0.000 1.153 213 P CA 0.838 63.946 63.100 0.014 0.000 0.853 213 P CB -0.131 31.594 31.700 0.043 0.000 0.788 214 W N 0.500 121.774 121.300 -0.044 0.000 2.338 214 W HA -0.163 5.128 4.660 1.052 0.000 0.304 214 W C 1.515 178.050 176.519 0.028 0.000 1.212 214 W CA 1.210 58.546 57.345 -0.016 0.000 1.264 214 W CB -0.804 28.643 29.460 -0.021 0.000 1.142 214 W HN -0.116 nan 8.180 nan 0.000 0.512 215 L N 0.837 122.059 121.223 -0.001 0.000 2.217 215 L HA -0.219 4.752 4.340 1.052 0.000 0.211 215 L C 2.850 179.700 176.870 -0.033 0.000 1.107 215 L CA 0.991 55.827 54.840 -0.007 0.000 0.783 215 L CB -0.844 41.226 42.059 0.019 0.000 0.919 215 L HN -0.111 nan 8.230 nan 0.000 0.442 216 Q N -0.481 119.285 119.800 -0.057 0.000 2.084 216 Q HA -0.203 4.768 4.340 1.052 0.000 0.202 216 Q C 2.308 178.253 176.000 -0.091 0.000 0.978 216 Q CA 1.592 57.363 55.803 -0.052 0.000 0.844 216 Q CB -0.478 28.230 28.738 -0.050 0.000 0.898 216 Q HN 0.399 nan 8.270 nan 0.000 0.426 217 L N -0.397 120.731 121.223 -0.157 0.000 2.072 217 L HA -0.138 4.834 4.340 1.052 0.000 0.205 217 L C 2.311 179.078 176.870 -0.172 0.000 1.079 217 L CA 1.409 56.163 54.840 -0.144 0.000 0.752 217 L CB -0.611 41.253 42.059 -0.325 0.000 0.906 217 L HN 0.192 nan 8.230 nan 0.000 0.436 218 Y N 0.280 120.295 120.300 -0.475 0.000 2.274 218 Y HA -0.270 4.910 4.550 1.051 0.000 0.290 218 Y C 2.371 178.154 175.900 -0.195 0.000 1.145 218 Y CA 1.905 59.761 58.100 -0.406 0.000 1.203 218 Y CB -0.529 37.634 38.460 -0.495 0.000 0.984 218 Y HN 0.489 nan 8.280 nan 0.000 0.533 219 N N 0.236 118.768 118.700 -0.280 0.000 2.205 219 N HA -0.218 5.153 4.740 1.052 0.000 0.186 219 N C 0.941 176.252 175.510 -0.332 0.000 1.015 219 N CA 2.068 54.941 53.050 -0.295 0.000 0.862 219 N CB -0.336 38.096 38.487 -0.090 0.000 0.986 219 N HN 0.522 nan 8.380 nan 0.000 0.429 220 N N -2.091 116.433 118.700 -0.293 0.000 2.220 220 N HA 0.205 5.576 4.740 1.052 0.000 0.195 220 N C -0.819 174.315 175.510 -0.627 0.000 1.123 220 N CA -0.015 52.785 53.050 -0.417 0.000 0.874 220 N CB 0.564 38.795 38.487 -0.425 0.000 0.995 220 N HN 0.122 nan 8.380 nan 0.000 0.498 221 F N -0.517 119.309 119.950 -0.207 0.000 2.688 221 F HA 0.383 5.542 4.527 1.052 0.000 0.376 221 F C -1.915 173.849 175.800 -0.062 0.000 1.428 221 F CA -1.671 56.307 58.000 -0.038 0.000 1.156 221 F CB 1.359 40.318 39.000 -0.067 0.000 1.141 221 F HN -0.081 nan 8.300 nan 0.000 0.521 222 P HA -0.152 nan 4.420 nan 0.000 0.216 222 P C 1.860 179.190 177.300 0.051 0.000 1.153 222 P CA 1.641 64.569 63.100 -0.287 0.000 0.844 222 P CB 0.036 31.471 31.700 -0.442 0.000 0.787 223 S N -1.224 114.485 115.700 0.015 0.000 2.400 223 S HA -0.159 4.942 4.470 1.052 0.000 0.232 223 S C 1.784 176.364 174.600 -0.034 0.000 1.025 223 S CA 1.095 59.271 58.200 -0.040 0.000 0.993 223 S CB -1.814 61.263 63.200 -0.205 0.000 0.808 223 S HN 0.013 nan 8.310 nan 0.000 0.478 224 F N 0.531 120.562 119.950 0.136 0.000 2.416 224 F HA 0.327 5.485 4.527 1.051 0.000 0.296 224 F C 1.666 177.548 175.800 0.136 0.000 1.099 224 F CA 0.306 58.382 58.000 0.125 0.000 1.427 224 F CB -0.094 38.957 39.000 0.084 0.000 1.079 224 F HN 0.209 nan 8.300 nan 0.000 0.536 225 L N -2.008 119.402 121.223 0.312 0.000 2.575 225 L HA 0.098 5.069 4.340 1.052 0.000 0.228 225 L C 1.921 178.895 176.870 0.173 0.000 1.075 225 L CA 0.687 55.648 54.840 0.202 0.000 0.867 225 L CB -1.149 40.936 42.059 0.044 0.000 1.097 225 L HN 0.036 nan 8.230 nan 0.000 0.485 226 H N -0.839 118.324 119.070 0.156 0.000 2.422 226 H HA -0.181 5.006 4.556 1.052 0.000 0.298 226 H C 1.033 176.309 175.328 -0.086 0.000 1.098 226 H CA 2.066 58.149 56.048 0.058 0.000 1.315 226 H CB 0.111 29.803 29.762 -0.116 0.000 1.382 226 H HN 0.339 nan 8.280 nan 0.000 0.523 227 Y N -1.154 119.316 120.300 0.282 0.000 2.507 227 Y HA 0.202 5.383 4.550 1.053 0.000 0.254 227 Y C -0.136 175.858 175.900 0.157 0.000 1.171 227 Y CA -0.604 57.604 58.100 0.180 0.000 1.238 227 Y CB 0.435 38.997 38.460 0.169 0.000 1.148 227 Y HN 0.042 nan 8.280 nan 0.000 0.525 228 L N 2.757 124.164 121.223 0.306 0.000 2.436 228 L HA 0.273 5.245 4.340 1.052 0.000 0.265 228 L C -1.854 175.165 176.870 0.249 0.000 1.168 228 L CA -2.397 52.597 54.840 0.257 0.000 0.815 228 L CB -0.052 42.176 42.059 0.282 0.000 1.109 228 L HN -0.086 nan 8.230 nan 0.000 0.462 229 P HA 0.420 nan 4.420 nan 0.000 0.273 229 P C -0.401 176.894 177.300 -0.009 0.000 1.250 229 P CA -0.176 62.914 63.100 -0.017 0.000 0.793 229 P CB 0.856 32.515 31.700 -0.069 0.000 1.011 230 G N -0.767 107.897 108.800 -0.226 0.000 2.335 230 G HA2 0.048 4.640 3.960 1.052 0.000 0.592 230 G HA3 0.048 4.640 3.960 1.052 0.000 0.592 230 G C 0.601 175.302 174.900 -0.331 0.000 1.442 230 G CA 0.046 44.950 45.100 -0.326 0.000 0.976 230 G HN 0.478 nan 8.290 nan 0.000 0.652 231 S N 0.232 115.790 115.700 -0.237 0.000 2.493 231 S HA -0.211 4.890 4.470 1.052 0.000 0.243 231 S C 1.965 176.506 174.600 -0.098 0.000 0.991 231 S CA 2.058 60.176 58.200 -0.136 0.000 0.957 231 S CB -0.679 62.486 63.200 -0.059 0.000 0.756 231 S HN 1.358 nan 8.310 nan 0.000 0.521 232 H N 1.943 120.978 119.070 -0.058 0.000 2.422 232 H HA 0.016 5.203 4.556 1.052 0.000 0.298 232 H C 2.014 177.087 175.328 -0.425 0.000 1.098 232 H CA 1.496 57.317 56.048 -0.378 0.000 1.315 232 H CB -0.676 28.584 29.762 -0.836 0.000 1.382 232 H HN 0.434 nan 8.280 nan 0.000 0.523 233 R N 0.630 120.608 120.500 -0.871 0.000 2.092 233 R HA -0.090 4.881 4.340 1.052 0.000 0.231 233 R C 2.484 178.573 176.300 -0.351 0.000 1.119 233 R CA 1.431 57.163 56.100 -0.613 0.000 0.970 233 R CB -0.030 29.911 30.300 -0.598 0.000 0.864 233 R HN 0.227 nan 8.270 nan 0.000 0.440 234 K N 0.641 120.866 120.400 -0.293 0.000 2.026 234 K HA -0.108 4.844 4.320 1.052 0.000 0.208 234 K C 1.871 178.358 176.600 -0.189 0.000 1.048 234 K CA 1.272 57.443 56.287 -0.195 0.000 0.929 234 K CB -0.338 32.070 32.500 -0.153 0.000 0.713 234 K HN -0.084 nan 8.250 nan 0.000 0.439 235 V N 1.001 120.783 119.914 -0.221 0.000 2.231 235 V HA -0.301 4.450 4.120 1.052 0.000 0.248 235 V C 2.247 178.178 176.094 -0.272 0.000 1.054 235 V CA 2.205 64.350 62.300 -0.258 0.000 1.015 235 V CB -0.466 31.175 31.823 -0.304 0.000 0.638 235 V HN 0.291 nan 8.190 nan 0.000 0.444 236 I N -0.349 120.060 120.570 -0.268 0.000 2.145 236 I HA -0.327 4.474 4.170 1.052 0.000 0.244 236 I C 2.489 178.530 176.117 -0.126 0.000 1.075 236 I CA 1.943 63.127 61.300 -0.194 0.000 1.332 236 I CB -0.528 37.385 38.000 -0.145 0.000 1.033 236 I HN 0.246 nan 8.210 nan 0.000 0.410 237 K N 0.187 120.511 120.400 -0.127 0.000 2.074 237 K HA -0.208 4.743 4.320 1.052 0.000 0.209 237 K C 1.899 178.471 176.600 -0.046 0.000 1.048 237 K CA 1.737 57.979 56.287 -0.075 0.000 0.926 237 K CB -0.322 32.128 32.500 -0.083 0.000 0.713 237 K HN 0.340 nan 8.250 nan 0.000 0.444 238 N N 0.360 119.017 118.700 -0.073 0.000 2.171 238 N HA -0.100 5.272 4.740 1.052 0.000 0.184 238 N C 1.848 177.352 175.510 -0.009 0.000 1.021 238 N CA 0.891 53.915 53.050 -0.043 0.000 0.854 238 N CB -0.393 38.048 38.487 -0.076 0.000 0.994 238 N HN -0.056 nan 8.380 nan 0.000 0.426 239 V N 1.576 121.449 119.914 -0.068 0.000 2.332 239 V HA -0.193 4.558 4.120 1.052 0.000 0.248 239 V C 2.391 178.557 176.094 0.119 0.000 1.055 239 V CA 1.833 64.132 62.300 -0.002 0.000 1.038 239 V CB -1.064 30.668 31.823 -0.152 0.000 0.651 239 V HN 0.295 nan 8.190 nan 0.000 0.450 240 A N -0.291 122.571 122.820 0.071 0.000 1.969 240 A HA -0.238 4.714 4.320 1.052 0.000 0.218 240 A C 2.271 179.928 177.584 0.121 0.000 1.169 240 A CA 1.857 53.953 52.037 0.100 0.000 0.635 240 A CB -0.396 18.640 19.000 0.060 0.000 0.810 240 A HN 0.653 nan 8.150 nan 0.000 0.445 241 E N -0.334 119.929 120.200 0.105 0.000 2.046 241 E HA -0.101 4.880 4.350 1.052 0.000 0.190 241 E C 1.765 178.477 176.600 0.187 0.000 0.982 241 E CA 1.322 57.792 56.400 0.116 0.000 0.800 241 E CB -0.121 29.618 29.700 0.065 0.000 0.756 241 E HN 0.237 nan 8.360 nan 0.000 0.449 242 V N 1.368 121.411 119.914 0.217 0.000 2.427 242 V HA -0.220 4.531 4.120 1.052 0.000 0.248 242 V C 2.451 178.795 176.094 0.417 0.000 1.051 242 V CA 1.956 64.462 62.300 0.343 0.000 1.048 242 V CB -0.458 31.636 31.823 0.452 0.000 0.666 242 V HN 0.266 nan 8.190 nan 0.000 0.456 243 K N 0.071 120.680 120.400 0.347 0.000 2.057 243 K HA -0.251 4.700 4.320 1.052 0.000 0.206 243 K C 2.197 178.939 176.600 0.237 0.000 1.050 243 K CA 1.821 58.291 56.287 0.305 0.000 0.935 243 K CB -0.042 32.610 32.500 0.253 0.000 0.715 243 K HN 0.489 nan 8.250 nan 0.000 0.439 244 E N 0.173 120.497 120.200 0.206 0.000 2.033 244 E HA -0.273 4.709 4.350 1.052 0.000 0.199 244 E C 1.872 178.578 176.600 0.177 0.000 1.011 244 E CA 1.876 58.372 56.400 0.160 0.000 0.815 244 E CB -0.623 29.160 29.700 0.139 0.000 0.755 244 E HN 0.422 nan 8.360 nan 0.000 0.451 245 Y N 0.146 120.514 120.300 0.113 0.000 2.097 245 Y HA -0.243 4.938 4.550 1.052 0.000 0.282 245 Y C 2.219 178.159 175.900 0.066 0.000 1.152 245 Y CA 2.153 60.313 58.100 0.099 0.000 1.136 245 Y CB -0.472 38.075 38.460 0.145 0.000 0.975 245 Y HN 0.004 nan 8.280 nan 0.000 0.498 246 V N -0.105 120.041 119.914 0.387 0.000 2.287 246 V HA -0.332 4.420 4.120 1.052 0.000 0.248 246 V C 2.714 178.839 176.094 0.051 0.000 1.053 246 V CA 2.070 64.504 62.300 0.223 0.000 1.027 246 V CB -1.153 30.921 31.823 0.419 0.000 0.646 246 V HN 0.655 nan 8.190 nan 0.000 0.447 247 S N -0.203 115.550 115.700 0.089 0.000 2.368 247 S HA -0.314 4.788 4.470 1.052 0.000 0.226 247 S C 2.000 176.587 174.600 -0.021 0.000 1.044 247 S CA 2.096 60.320 58.200 0.041 0.000 1.062 247 S CB -0.433 62.803 63.200 0.061 0.000 0.931 247 S HN 0.618 nan 8.310 nan 0.000 0.440 248 E N 0.989 121.149 120.200 -0.066 0.000 2.070 248 E HA -0.100 4.881 4.350 1.052 0.000 0.197 248 E C 2.380 178.897 176.600 -0.138 0.000 1.004 248 E CA 0.990 57.328 56.400 -0.104 0.000 0.805 248 E CB -0.486 29.126 29.700 -0.146 0.000 0.744 248 E HN 0.357 nan 8.360 nan 0.000 0.451 249 R N 0.353 120.693 120.500 -0.268 0.000 2.127 249 R HA -0.060 4.911 4.340 1.052 0.000 0.238 249 R C 2.406 178.653 176.300 -0.088 0.000 1.134 249 R CA 0.436 56.374 56.100 -0.270 0.000 0.975 249 R CB -1.105 28.804 30.300 -0.651 0.000 0.865 249 R HN 0.111 nan 8.270 nan 0.000 0.447 250 V N 0.771 120.643 119.914 -0.071 0.000 2.453 250 V HA -0.182 4.569 4.120 1.052 0.000 0.247 250 V C 2.116 178.265 176.094 0.091 0.000 1.048 250 V CA 1.533 63.829 62.300 -0.007 0.000 1.049 250 V CB -0.274 31.558 31.823 0.014 0.000 0.672 250 V HN 0.291 nan 8.190 nan 0.000 0.457 251 K N -0.202 120.236 120.400 0.063 0.000 2.057 251 K HA -0.173 4.778 4.320 1.052 0.000 0.206 251 K C 2.154 178.835 176.600 0.134 0.000 1.050 251 K CA 1.502 57.849 56.287 0.100 0.000 0.935 251 K CB -0.167 32.365 32.500 0.053 0.000 0.715 251 K HN 0.529 nan 8.250 nan 0.000 0.439 252 E N -0.014 120.246 120.200 0.101 0.000 2.049 252 E HA -0.236 4.745 4.350 1.052 0.000 0.198 252 E C 2.020 178.703 176.600 0.139 0.000 1.007 252 E CA 1.545 58.001 56.400 0.093 0.000 0.809 252 E CB -0.175 29.566 29.700 0.068 0.000 0.749 252 E HN 0.362 nan 8.360 nan 0.000 0.450 253 H N -0.605 118.494 119.070 0.048 0.000 2.251 253 H HA -0.167 5.021 4.556 1.052 0.000 0.294 253 H C 2.112 177.495 175.328 0.091 0.000 1.078 253 H CA 2.017 58.109 56.048 0.074 0.000 1.246 253 H CB -0.683 29.142 29.762 0.106 0.000 1.358 253 H HN 0.253 nan 8.280 nan 0.000 0.488 254 H N 0.594 119.753 119.070 0.148 0.000 2.289 254 H HA -0.198 4.989 4.556 1.052 0.000 0.294 254 H C 2.353 177.705 175.328 0.040 0.000 1.095 254 H CA 2.312 58.406 56.048 0.076 0.000 1.256 254 H CB -0.239 29.559 29.762 0.060 0.000 1.359 254 H HN 0.422 nan 8.280 nan 0.000 0.487 255 Q N -0.810 119.009 119.800 0.031 0.000 2.248 255 Q HA -0.139 4.832 4.340 1.052 0.000 0.208 255 Q C 1.575 177.534 176.000 -0.069 0.000 0.984 255 Q CA 1.614 57.391 55.803 -0.044 0.000 0.875 255 Q CB -0.138 28.610 28.738 0.017 0.000 0.910 255 Q HN 0.403 nan 8.270 nan 0.000 0.433 256 S N -0.585 115.084 115.700 -0.051 0.000 2.603 256 S HA 0.159 5.261 4.470 1.052 0.000 0.232 256 S C -0.073 174.490 174.600 -0.062 0.000 1.016 256 S CA -0.553 57.611 58.200 -0.061 0.000 0.976 256 S CB 0.241 63.400 63.200 -0.067 0.000 0.921 256 S HN 0.371 nan 8.310 nan 0.000 0.516 257 L N 3.626 124.814 121.223 -0.057 0.000 2.477 257 L HA 0.411 5.382 4.340 1.052 0.000 0.272 257 L C -0.510 176.339 176.870 -0.036 0.000 1.157 257 L CA 0.266 55.089 54.840 -0.028 0.000 0.889 257 L CB 0.365 42.430 42.059 0.010 0.000 1.158 257 L HN 0.128 nan 8.230 nan 0.000 0.473 258 D N 6.140 126.529 120.400 -0.019 0.000 2.427 258 D HA 0.428 5.699 4.640 1.052 0.000 0.226 258 D C -2.126 174.175 176.300 0.002 0.000 1.076 258 D CA -2.171 51.821 54.000 -0.015 0.000 0.849 258 D CB 1.742 42.532 40.800 -0.017 0.000 1.052 258 D HN 0.375 nan 8.370 nan 0.000 0.515 259 P HA -0.037 nan 4.420 nan 0.000 0.228 259 P C 0.418 177.727 177.300 0.016 0.000 1.151 259 P CA 0.517 63.625 63.100 0.013 0.000 0.770 259 P CB 0.268 31.971 31.700 0.004 0.000 0.786 260 N N -1.338 117.368 118.700 0.010 0.000 2.290 260 N HA -0.036 5.335 4.740 1.052 0.000 0.179 260 N C 0.199 175.718 175.510 0.015 0.000 1.016 260 N CA 0.656 53.712 53.050 0.010 0.000 0.871 260 N CB -0.765 37.724 38.487 0.003 0.000 0.987 260 N HN 0.095 nan 8.380 nan 0.000 0.431 261 C N 3.337 122.646 119.300 0.016 0.000 2.250 261 C HA 0.379 5.471 4.460 1.052 0.000 0.380 261 C C -2.382 172.632 174.990 0.040 0.000 1.075 261 C CA -1.486 57.545 59.018 0.022 0.000 1.577 261 C CB -0.336 27.411 27.740 0.011 0.000 1.608 261 C HN 0.184 nan 8.230 nan 0.000 0.477 262 P HA 0.246 nan 4.420 nan 0.000 0.280 262 P C 0.539 177.918 177.300 0.131 0.000 1.300 262 P CA 0.109 63.269 63.100 0.101 0.000 0.785 262 P CB 0.504 32.279 31.700 0.126 0.000 0.874 263 R N 1.893 122.460 120.500 0.111 0.000 2.115 263 R HA -0.019 4.953 4.340 1.052 0.000 0.230 263 R C 0.520 176.926 176.300 0.177 0.000 1.111 263 R CA 1.407 57.572 56.100 0.108 0.000 0.976 263 R CB -0.185 30.138 30.300 0.038 0.000 0.870 263 R HN 0.618 nan 8.270 nan 0.000 0.445 264 D N -2.650 117.851 120.400 0.168 0.000 2.921 264 D HA -0.004 5.267 4.640 1.052 0.000 0.329 264 D C 0.473 176.698 176.300 -0.124 0.000 1.293 264 D CA -0.815 53.193 54.000 0.013 0.000 0.964 264 D CB -0.086 40.722 40.800 0.014 0.000 1.435 264 D HN -0.241 nan 8.370 nan 0.000 0.548 265 L N 0.258 121.217 121.223 -0.441 0.000 1.976 265 L HA -0.096 4.875 4.340 1.052 0.000 0.209 265 L C 1.734 178.549 176.870 -0.093 0.000 1.071 265 L CA 2.676 57.315 54.840 -0.334 0.000 0.746 265 L CB -1.838 39.969 42.059 -0.421 0.000 0.890 265 L HN 0.674 nan 8.230 nan 0.000 0.432 266 T N 0.434 114.913 114.554 -0.125 0.000 2.680 266 T HA -0.240 4.741 4.350 1.052 0.000 0.268 266 T C 1.515 176.276 174.700 0.101 0.000 1.033 266 T CA 1.847 63.918 62.100 -0.048 0.000 1.152 266 T CB -0.383 68.349 68.868 -0.226 0.000 0.859 266 T HN 0.374 nan 8.240 nan 0.000 0.452 267 D N 0.336 120.849 120.400 0.189 0.000 2.092 267 D HA -0.076 5.195 4.640 1.052 0.000 0.193 267 D C 2.357 178.742 176.300 0.142 0.000 0.994 267 D CA 0.862 54.972 54.000 0.184 0.000 0.828 267 D CB -0.702 40.203 40.800 0.175 0.000 0.963 267 D HN 0.403 nan 8.370 nan 0.000 0.450 268 C N 0.293 119.693 119.300 0.168 0.000 2.411 268 C HA -0.094 4.998 4.460 1.052 0.000 0.279 268 C C 2.856 178.001 174.990 0.258 0.000 1.288 268 C CA 0.267 59.433 59.018 0.246 0.000 1.764 268 C CB -1.100 26.810 27.740 0.283 0.000 1.974 268 C HN 0.364 nan 8.230 nan 0.000 0.498 269 L N -0.417 120.925 121.223 0.198 0.000 2.072 269 L HA -0.093 4.878 4.340 1.052 0.000 0.205 269 L C 2.553 179.346 176.870 -0.127 0.000 1.079 269 L CA 0.798 55.670 54.840 0.053 0.000 0.752 269 L CB -0.645 41.504 42.059 0.150 0.000 0.906 269 L HN 0.229 nan 8.230 nan 0.000 0.436 270 L N 0.027 121.250 121.223 -0.001 0.000 2.042 270 L HA -0.165 4.806 4.340 1.052 0.000 0.210 270 L C 2.746 179.593 176.870 -0.039 0.000 1.076 270 L CA 1.931 56.781 54.840 0.016 0.000 0.749 270 L CB -1.288 40.851 42.059 0.134 0.000 0.893 270 L HN 0.269 nan 8.230 nan 0.000 0.432 271 V N -2.836 117.054 119.914 -0.041 0.000 2.759 271 V HA -0.101 4.650 4.120 1.052 0.000 0.256 271 V C 2.175 178.163 176.094 -0.176 0.000 1.080 271 V CA 1.091 63.355 62.300 -0.060 0.000 1.101 271 V CB -0.498 31.322 31.823 -0.004 0.000 0.698 271 V HN 0.336 nan 8.190 nan 0.000 0.477 272 E N 0.060 120.035 120.200 -0.375 0.000 2.285 272 E HA -0.050 4.931 4.350 1.052 0.000 0.194 272 E C 1.990 178.249 176.600 -0.568 0.000 0.997 272 E CA 1.439 57.454 56.400 -0.642 0.000 0.845 272 E CB -0.281 28.616 29.700 -1.339 0.000 0.782 272 E HN 0.668 nan 8.360 nan 0.000 0.491 273 M N 0.202 119.549 119.600 -0.423 0.000 2.288 273 M HA -0.082 5.029 4.480 1.052 0.000 0.266 273 M C 1.528 177.784 176.300 -0.073 0.000 1.072 273 M CA 1.275 56.455 55.300 -0.199 0.000 1.132 273 M CB 0.210 32.751 32.600 -0.099 0.000 1.386 273 M HN -0.040 nan 8.290 nan 0.000 0.432 274 E N -0.087 120.080 120.200 -0.054 0.000 2.122 274 E HA -0.110 4.871 4.350 1.052 0.000 0.190 274 E C 1.709 178.298 176.600 -0.019 0.000 0.977 274 E CA 0.597 56.995 56.400 -0.003 0.000 0.820 274 E CB 0.144 29.861 29.700 0.027 0.000 0.770 274 E HN 0.333 nan 8.360 nan 0.000 0.462 275 K N 0.732 121.097 120.400 -0.059 0.000 2.374 275 K HA -0.193 4.758 4.320 1.052 0.000 0.202 275 K C 1.040 177.625 176.600 -0.025 0.000 1.044 275 K CA 1.254 57.511 56.287 -0.051 0.000 0.933 275 K CB 0.092 32.536 32.500 -0.093 0.000 0.745 275 K HN 0.145 nan 8.250 nan 0.000 0.474 276 E N -0.535 119.655 120.200 -0.016 0.000 3.586 276 E HA 0.019 5.000 4.350 1.052 0.000 0.175 276 E C 0.331 176.958 176.600 0.045 0.000 0.980 276 E CA -0.121 56.289 56.400 0.016 0.000 1.391 276 E CB 0.092 29.795 29.700 0.005 0.000 1.101 276 E HN -0.034 nan 8.360 nan 0.000 0.440 277 K N 0.093 120.526 120.400 0.056 0.000 2.211 277 K HA -0.191 4.761 4.320 1.052 0.000 0.204 277 K C 1.592 178.267 176.600 0.125 0.000 1.047 277 K CA 1.452 57.782 56.287 0.072 0.000 0.935 277 K CB -0.039 32.496 32.500 0.058 0.000 0.728 277 K HN 0.158 nan 8.250 nan 0.000 0.452 278 H N 0.130 119.204 119.070 0.007 0.000 2.448 278 H HA 0.179 5.366 4.556 1.052 0.000 0.292 278 H C -0.115 175.218 175.328 0.007 0.000 1.035 278 H CA 0.308 56.360 56.048 0.007 0.000 1.349 278 H CB -0.103 29.662 29.762 0.004 0.000 1.425 278 H HN -0.077 nan 8.280 nan 0.000 0.539 279 S N 1.202 116.899 115.700 -0.005 0.000 2.626 279 S HA 0.089 5.190 4.470 1.052 0.000 0.303 279 S C 1.484 176.061 174.600 -0.039 0.000 1.256 279 S CA 0.095 58.253 58.200 -0.070 0.000 1.069 279 S CB 0.733 63.919 63.200 -0.023 0.000 0.807 279 S HN 0.616 nan 8.310 nan 0.000 0.500 280 A N 4.254 127.033 122.820 -0.069 0.000 1.837 280 A HA -0.112 4.839 4.320 1.052 0.000 0.216 280 A C 0.927 178.507 177.584 -0.006 0.000 1.210 280 A CA 1.002 53.022 52.037 -0.028 0.000 0.632 280 A CB -0.434 18.544 19.000 -0.037 0.000 0.843 280 A HN 0.807 nan 8.150 nan 0.000 0.448 281 E N 0.208 120.402 120.200 -0.011 0.000 2.338 281 E HA 0.246 5.228 4.350 1.052 0.000 0.272 281 E C -0.406 176.196 176.600 0.003 0.000 1.029 281 E CA -0.326 56.073 56.400 -0.003 0.000 0.872 281 E CB 0.528 30.224 29.700 -0.007 0.000 1.015 281 E HN 0.194 nan 8.360 nan 0.000 0.417 282 R N 2.673 123.177 120.500 0.007 0.000 2.532 282 R HA 0.266 5.237 4.340 1.052 0.000 0.295 282 R C 0.402 176.698 176.300 -0.006 0.000 0.968 282 R CA -0.483 55.626 56.100 0.016 0.000 0.916 282 R CB 1.486 31.803 30.300 0.028 0.000 1.124 282 R HN 0.472 nan 8.270 nan 0.000 0.463 283 L N 1.817 123.036 121.223 -0.005 0.000 2.453 283 L HA 0.276 5.247 4.340 1.052 0.000 0.190 283 L C -0.242 176.489 176.870 -0.231 0.000 1.093 283 L CA 0.965 55.724 54.840 -0.134 0.000 0.834 283 L CB 0.089 42.051 42.059 -0.161 0.000 1.090 283 L HN 0.495 nan 8.230 nan 0.000 0.489 284 Y N 0.210 120.480 120.300 -0.050 0.000 2.404 284 Y HA 0.434 5.614 4.550 1.051 0.000 0.344 284 Y C 0.366 176.244 175.900 -0.036 0.000 0.970 284 Y CA -0.522 57.549 58.100 -0.048 0.000 1.180 284 Y CB 0.941 39.356 38.460 -0.075 0.000 1.138 284 Y HN -0.062 nan 8.280 nan 0.000 0.510 285 T N 3.044 117.646 114.554 0.079 0.000 2.918 285 T HA 0.214 5.195 4.350 1.052 0.000 0.286 285 T C 1.352 176.074 174.700 0.036 0.000 1.026 285 T CA -0.834 61.293 62.100 0.045 0.000 1.031 285 T CB 0.801 69.682 68.868 0.021 0.000 1.046 285 T HN 0.658 nan 8.240 nan 0.000 0.479 286 M N 2.101 121.701 119.600 -0.000 0.000 2.116 286 M HA -0.147 4.964 4.480 1.052 0.000 0.255 286 M C 1.666 177.970 176.300 0.006 0.000 1.075 286 M CA 1.936 57.223 55.300 -0.023 0.000 1.087 286 M CB -1.346 31.217 32.600 -0.061 0.000 1.340 286 M HN 0.750 nan 8.290 nan 0.000 0.402 287 D N -0.320 120.086 120.400 0.011 0.000 2.084 287 D HA -0.089 5.183 4.640 1.052 0.000 0.194 287 D C 1.985 178.295 176.300 0.017 0.000 0.990 287 D CA 1.803 55.813 54.000 0.016 0.000 0.826 287 D CB -0.511 40.300 40.800 0.017 0.000 0.971 287 D HN 0.411 nan 8.370 nan 0.000 0.453 288 G N 0.399 109.211 108.800 0.019 0.000 2.529 288 G HA2 -0.296 4.295 3.960 1.052 0.000 0.219 288 G HA3 -0.296 4.295 3.960 1.052 0.000 0.219 288 G C 1.744 176.665 174.900 0.036 0.000 1.177 288 G CA 1.273 46.380 45.100 0.013 0.000 0.773 288 G HN 0.326 nan 8.290 nan 0.000 0.573 289 I N 0.885 121.499 120.570 0.073 0.000 2.113 289 I HA -0.138 4.664 4.170 1.052 0.000 0.238 289 I C 3.087 179.247 176.117 0.072 0.000 1.070 289 I CA 1.884 63.243 61.300 0.098 0.000 1.332 289 I CB -0.864 37.197 38.000 0.101 0.000 1.044 289 I HN 0.104 nan 8.210 nan 0.000 0.402 290 T N 0.327 114.916 114.554 0.058 0.000 2.624 290 T HA -0.210 4.771 4.350 1.052 0.000 0.268 290 T C 2.031 176.768 174.700 0.061 0.000 1.041 290 T CA 1.919 64.062 62.100 0.072 0.000 1.159 290 T CB -0.640 68.263 68.868 0.058 0.000 0.863 290 T HN 0.116 nan 8.240 nan 0.000 0.434 291 V N 1.701 121.607 119.914 -0.013 0.000 2.287 291 V HA -0.227 4.524 4.120 1.052 0.000 0.248 291 V C 2.818 178.916 176.094 0.006 0.000 1.053 291 V CA 2.311 64.533 62.300 -0.130 0.000 1.027 291 V CB -1.390 30.331 31.823 -0.169 0.000 0.646 291 V HN 0.574 nan 8.190 nan 0.000 0.447 292 T N -0.250 114.331 114.554 0.045 0.000 2.699 292 T HA -0.191 4.790 4.350 1.052 0.000 0.268 292 T C 1.887 176.624 174.700 0.061 0.000 1.036 292 T CA 1.706 63.843 62.100 0.061 0.000 1.147 292 T CB -0.306 68.602 68.868 0.068 0.000 0.862 292 T HN 0.278 nan 8.240 nan 0.000 0.446 293 V N 1.334 121.297 119.914 0.082 0.000 2.323 293 V HA -0.083 4.669 4.120 1.052 0.000 0.244 293 V C 2.888 179.105 176.094 0.206 0.000 1.041 293 V CA 1.496 63.850 62.300 0.089 0.000 1.025 293 V CB -1.194 30.694 31.823 0.109 0.000 0.656 293 V HN 0.530 nan 8.190 nan 0.000 0.451 294 A N 0.064 123.059 122.820 0.292 0.000 1.884 294 A HA -0.339 4.612 4.320 1.052 0.000 0.219 294 A C 1.942 179.688 177.584 0.269 0.000 1.197 294 A CA 2.442 54.752 52.037 0.454 0.000 0.637 294 A CB -0.906 18.403 19.000 0.515 0.000 0.827 294 A HN 0.552 nan 8.150 nan 0.000 0.450 295 D N -0.106 120.401 120.400 0.179 0.000 2.126 295 D HA -0.184 5.087 4.640 1.052 0.000 0.190 295 D C 1.757 177.787 176.300 -0.450 0.000 1.001 295 D CA 1.887 55.785 54.000 -0.169 0.000 0.841 295 D CB -0.420 40.391 40.800 0.017 0.000 0.949 295 D HN 0.452 nan 8.370 nan 0.000 0.446 296 L N -0.691 120.427 121.223 -0.175 0.000 2.313 296 L HA 0.018 4.990 4.340 1.052 0.000 0.214 296 L C 2.067 178.898 176.870 -0.064 0.000 1.119 296 L CA 0.474 55.220 54.840 -0.156 0.000 0.809 296 L CB -0.517 41.489 42.059 -0.088 0.000 0.933 296 L HN -0.068 nan 8.230 nan 0.000 0.449 297 F N 1.690 121.551 119.950 -0.148 0.000 2.051 297 F HA -0.235 4.923 4.527 1.050 0.000 0.296 297 F C 2.408 178.117 175.800 -0.152 0.000 1.122 297 F CA 1.379 59.385 58.000 0.009 0.000 1.201 297 F CB -0.766 38.408 39.000 0.290 0.000 0.978 297 F HN 0.202 nan 8.300 nan 0.000 0.472 298 F N 0.325 119.997 119.950 -0.463 0.000 2.259 298 F HA 0.238 5.395 4.527 1.051 0.000 0.298 298 F C 2.049 177.502 175.800 -0.578 0.000 1.088 298 F CA 0.684 57.991 58.000 -1.156 0.000 1.358 298 F CB -1.730 36.487 39.000 -1.306 0.000 1.040 298 F HN -0.022 nan 8.300 nan 0.000 0.505 299 A N 1.698 124.075 122.820 -0.738 0.000 1.845 299 A HA 0.037 4.988 4.320 1.052 0.000 0.215 299 A C 2.538 180.009 177.584 -0.188 0.000 1.195 299 A CA 1.794 53.570 52.037 -0.435 0.000 0.616 299 A CB -1.764 16.928 19.000 -0.513 0.000 0.832 299 A HN 0.514 nan 8.150 nan 0.000 0.443 300 G N -1.606 107.111 108.800 -0.139 0.000 2.462 300 G HA2 -0.096 4.495 3.960 1.052 0.000 0.220 300 G HA3 -0.096 4.495 3.960 1.052 0.000 0.220 300 G C 1.449 176.351 174.900 0.004 0.000 1.121 300 G CA 1.738 46.822 45.100 -0.025 0.000 0.758 300 G HN 0.479 nan 8.290 nan 0.000 0.559 301 T N -0.098 114.422 114.554 -0.056 0.000 2.866 301 T HA 0.050 5.032 4.350 1.052 0.000 0.250 301 T C 2.143 176.836 174.700 -0.013 0.000 1.033 301 T CA 1.284 63.373 62.100 -0.018 0.000 1.145 301 T CB 0.062 68.902 68.868 -0.046 0.000 0.866 301 T HN 0.315 nan 8.240 nan 0.000 0.434 302 E N 1.000 121.158 120.200 -0.071 0.000 2.276 302 E HA -0.019 4.962 4.350 1.052 0.000 0.193 302 E C 2.298 178.877 176.600 -0.036 0.000 0.983 302 E CA 1.093 57.471 56.400 -0.037 0.000 0.861 302 E CB -0.344 29.313 29.700 -0.072 0.000 0.817 302 E HN 0.564 nan 8.360 nan 0.000 0.485 303 T N -2.313 112.195 114.554 -0.076 0.000 2.674 303 T HA -0.148 4.833 4.350 1.052 0.000 0.265 303 T C 1.929 176.658 174.700 0.050 0.000 1.039 303 T CA 1.914 63.995 62.100 -0.032 0.000 1.150 303 T CB -1.016 67.828 68.868 -0.040 0.000 0.864 303 T HN 0.056 nan 8.240 nan 0.000 0.427 304 T N 1.665 116.255 114.554 0.061 0.000 2.777 304 T HA -0.056 4.925 4.350 1.052 0.000 0.266 304 T C 2.325 177.085 174.700 0.100 0.000 1.040 304 T CA 1.294 63.451 62.100 0.094 0.000 1.141 304 T CB -0.714 68.218 68.868 0.108 0.000 0.868 304 T HN 0.481 nan 8.240 nan 0.000 0.444 305 S N 1.040 116.788 115.700 0.080 0.000 2.359 305 S HA -0.206 4.895 4.470 1.052 0.000 0.223 305 S C 2.227 176.887 174.600 0.100 0.000 1.039 305 S CA 2.173 60.415 58.200 0.069 0.000 1.042 305 S CB -0.971 62.242 63.200 0.022 0.000 0.915 305 S HN 0.609 nan 8.310 nan 0.000 0.439 306 T N 1.395 116.034 114.554 0.142 0.000 2.652 306 T HA -0.112 4.869 4.350 1.052 0.000 0.267 306 T C 1.984 176.832 174.700 0.248 0.000 1.039 306 T CA 2.006 64.239 62.100 0.222 0.000 1.153 306 T CB -1.247 67.824 68.868 0.338 0.000 0.863 306 T HN 0.547 nan 8.240 nan 0.000 0.428 307 T N 2.634 117.299 114.554 0.184 0.000 2.684 307 T HA -0.063 4.918 4.350 1.052 0.000 0.267 307 T C 1.889 176.703 174.700 0.189 0.000 1.036 307 T CA 0.718 62.914 62.100 0.161 0.000 1.148 307 T CB -0.479 68.448 68.868 0.098 0.000 0.863 307 T HN 0.027 nan 8.240 nan 0.000 0.436 308 L N 1.239 122.557 121.223 0.159 0.000 2.012 308 L HA -0.030 4.942 4.340 1.052 0.000 0.210 308 L C 2.586 179.552 176.870 0.159 0.000 1.073 308 L CA 1.698 56.626 54.840 0.146 0.000 0.748 308 L CB -1.047 41.089 42.059 0.128 0.000 0.891 308 L HN 0.205 nan 8.230 nan 0.000 0.431 309 R N -2.042 118.560 120.500 0.170 0.000 2.081 309 R HA -0.228 4.744 4.340 1.052 0.000 0.235 309 R C 2.387 178.815 176.300 0.214 0.000 1.131 309 R CA 1.499 57.711 56.100 0.186 0.000 0.960 309 R CB -0.386 29.988 30.300 0.123 0.000 0.856 309 R HN 0.249 nan 8.270 nan 0.000 0.436 310 Y N -0.041 120.326 120.300 0.111 0.000 2.128 310 Y HA -0.138 5.049 4.550 1.062 0.000 0.284 310 Y C 2.426 178.323 175.900 -0.004 0.000 1.154 310 Y CA 1.885 60.025 58.100 0.067 0.000 1.149 310 Y CB -0.779 37.744 38.460 0.104 0.000 0.976 310 Y HN 0.269 nan 8.280 nan 0.000 0.505 311 G N 0.032 108.945 108.800 0.189 0.000 2.491 311 G HA2 -0.279 4.312 3.960 1.052 0.000 0.218 311 G HA3 -0.279 4.312 3.960 1.052 0.000 0.218 311 G C 1.691 176.585 174.900 -0.010 0.000 1.180 311 G CA 1.405 46.553 45.100 0.080 0.000 0.774 311 G HN 0.357 nan 8.290 nan 0.000 0.562 312 L N -0.377 120.862 121.223 0.026 0.000 2.017 312 L HA -0.071 4.901 4.340 1.052 0.000 0.208 312 L C 2.787 179.566 176.870 -0.151 0.000 1.073 312 L CA 0.940 55.777 54.840 -0.005 0.000 0.745 312 L CB -0.614 41.498 42.059 0.088 0.000 0.894 312 L HN 0.265 nan 8.230 nan 0.000 0.432 313 L N 0.208 121.257 121.223 -0.290 0.000 2.017 313 L HA -0.203 4.768 4.340 1.052 0.000 0.208 313 L C 2.383 178.999 176.870 -0.424 0.000 1.073 313 L CA 1.633 56.110 54.840 -0.604 0.000 0.745 313 L CB -0.399 41.123 42.059 -0.896 0.000 0.894 313 L HN 0.049 nan 8.230 nan 0.000 0.432 314 I N -0.946 119.416 120.570 -0.347 0.000 2.113 314 I HA -0.360 4.442 4.170 1.052 0.000 0.242 314 I C 2.206 178.090 176.117 -0.390 0.000 1.064 314 I CA 1.208 62.231 61.300 -0.461 0.000 1.320 314 I CB -0.419 37.178 38.000 -0.672 0.000 1.028 314 I HN 0.282 nan 8.210 nan 0.000 0.406 315 L N -0.398 120.674 121.223 -0.251 0.000 2.265 315 L HA -0.174 4.797 4.340 1.052 0.000 0.215 315 L C 2.297 179.110 176.870 -0.095 0.000 1.117 315 L CA 1.786 56.558 54.840 -0.113 0.000 0.782 315 L CB -0.875 41.156 42.059 -0.046 0.000 0.914 315 L HN 0.325 nan 8.230 nan 0.000 0.441 316 M N -1.584 117.912 119.600 -0.173 0.000 2.388 316 M HA -0.137 4.975 4.480 1.052 0.000 0.265 316 M C 2.065 178.237 176.300 -0.212 0.000 1.088 316 M CA 0.769 55.975 55.300 -0.157 0.000 1.134 316 M CB -0.064 32.425 32.600 -0.185 0.000 1.384 316 M HN -0.034 nan 8.290 nan 0.000 0.447 317 K N 0.655 120.840 120.400 -0.358 0.000 2.057 317 K HA -0.111 4.841 4.320 1.052 0.000 0.207 317 K C -0.300 175.975 176.600 -0.541 0.000 1.049 317 K CA 1.337 57.288 56.287 -0.560 0.000 0.931 317 K CB 0.085 32.038 32.500 -0.910 0.000 0.714 317 K HN 0.226 nan 8.250 nan 0.000 0.440 318 Y N -0.010 120.245 120.300 -0.075 0.000 2.915 318 Y HA 0.305 5.486 4.550 1.050 0.000 0.350 318 Y C -2.115 173.801 175.900 0.027 0.000 1.061 318 Y CA -2.906 55.191 58.100 -0.006 0.000 1.179 318 Y CB 1.101 39.578 38.460 0.028 0.000 1.180 318 Y HN 0.129 nan 8.280 nan 0.000 0.605 319 P HA -0.155 nan 4.420 nan 0.000 0.219 319 P C 0.836 178.224 177.300 0.146 0.000 1.146 319 P CA 1.517 64.684 63.100 0.112 0.000 0.808 319 P CB 0.441 32.186 31.700 0.076 0.000 0.779 320 E N -0.722 119.573 120.200 0.159 0.000 2.268 320 E HA -0.074 4.907 4.350 1.052 0.000 0.195 320 E C 1.861 178.570 176.600 0.182 0.000 0.995 320 E CA 0.709 57.195 56.400 0.144 0.000 0.836 320 E CB -0.414 29.358 29.700 0.120 0.000 0.763 320 E HN 0.349 nan 8.360 nan 0.000 0.491 321 I N 0.991 121.706 120.570 0.242 0.000 2.400 321 I HA -0.165 4.636 4.170 1.052 0.000 0.248 321 I C 2.623 178.915 176.117 0.292 0.000 1.109 321 I CA 0.693 62.199 61.300 0.344 0.000 1.425 321 I CB -0.171 38.022 38.000 0.322 0.000 1.094 321 I HN 0.069 nan 8.210 nan 0.000 0.425 322 E N 1.304 121.619 120.200 0.192 0.000 2.049 322 E HA -0.301 4.680 4.350 1.052 0.000 0.198 322 E C 2.006 178.713 176.600 0.179 0.000 1.007 322 E CA 1.730 58.201 56.400 0.118 0.000 0.809 322 E CB 0.120 29.902 29.700 0.136 0.000 0.749 322 E HN 0.294 nan 8.360 nan 0.000 0.450 323 E N 0.673 121.018 120.200 0.241 0.000 2.085 323 E HA -0.158 4.823 4.350 1.052 0.000 0.194 323 E C 1.953 178.658 176.600 0.176 0.000 0.994 323 E CA 1.191 57.737 56.400 0.243 0.000 0.801 323 E CB 0.018 29.806 29.700 0.146 0.000 0.743 323 E HN 0.137 nan 8.360 nan 0.000 0.453 324 K N -0.331 120.145 120.400 0.127 0.000 2.097 324 K HA -0.141 4.810 4.320 1.052 0.000 0.206 324 K C 2.023 178.690 176.600 0.113 0.000 1.049 324 K CA 0.760 57.056 56.287 0.014 0.000 0.933 324 K CB -0.218 32.151 32.500 -0.219 0.000 0.717 324 K HN 0.106 nan 8.250 nan 0.000 0.442 325 L N 0.920 122.284 121.223 0.234 0.000 2.027 325 L HA -0.154 4.817 4.340 1.052 0.000 0.206 325 L C 2.305 179.219 176.870 0.072 0.000 1.074 325 L CA 1.764 56.719 54.840 0.191 0.000 0.745 325 L CB -0.667 41.443 42.059 0.085 0.000 0.898 325 L HN 0.258 nan 8.230 nan 0.000 0.433 326 H N -0.521 118.608 119.070 0.098 0.000 2.319 326 H HA -0.192 4.996 4.556 1.055 0.000 0.297 326 H C 2.149 177.498 175.328 0.036 0.000 1.097 326 H CA 1.693 57.773 56.048 0.054 0.000 1.285 326 H CB -0.139 29.651 29.762 0.046 0.000 1.368 326 H HN 0.379 nan 8.280 nan 0.000 0.495 327 E N 1.306 121.608 120.200 0.170 0.000 2.114 327 E HA -0.221 4.760 4.350 1.052 0.000 0.199 327 E C 2.072 178.712 176.600 0.067 0.000 1.008 327 E CA 1.423 57.875 56.400 0.086 0.000 0.810 327 E CB -0.053 29.675 29.700 0.046 0.000 0.739 327 E HN 0.599 nan 8.360 nan 0.000 0.456 328 E N -0.097 120.149 120.200 0.077 0.000 2.046 328 E HA -0.118 4.863 4.350 1.052 0.000 0.190 328 E C 2.476 179.118 176.600 0.070 0.000 0.982 328 E CA 0.867 57.313 56.400 0.076 0.000 0.800 328 E CB -0.096 29.673 29.700 0.114 0.000 0.756 328 E HN 0.281 nan 8.360 nan 0.000 0.449 329 I N 1.504 122.114 120.570 0.067 0.000 2.151 329 I HA -0.330 4.471 4.170 1.052 0.000 0.243 329 I C 1.906 178.043 176.117 0.033 0.000 1.080 329 I CA 1.511 62.836 61.300 0.042 0.000 1.339 329 I CB -0.216 37.803 38.000 0.032 0.000 1.039 329 I HN 0.136 nan 8.210 nan 0.000 0.409 330 D N 0.042 120.466 120.400 0.041 0.000 2.097 330 D HA -0.178 5.093 4.640 1.052 0.000 0.197 330 D C 2.209 178.521 176.300 0.020 0.000 0.984 330 D CA 1.008 55.020 54.000 0.020 0.000 0.826 330 D CB -0.281 40.532 40.800 0.022 0.000 0.973 330 D HN 0.174 nan 8.370 nan 0.000 0.460 331 R N 0.275 120.793 120.500 0.029 0.000 2.091 331 R HA -0.109 4.862 4.340 1.052 0.000 0.238 331 R C 1.614 177.932 176.300 0.030 0.000 1.136 331 R CA 1.270 57.385 56.100 0.026 0.000 0.959 331 R CB 0.003 30.320 30.300 0.029 0.000 0.856 331 R HN 0.097 nan 8.270 nan 0.000 0.437 332 V N -0.581 119.357 119.914 0.039 0.000 3.431 332 V HA 0.070 4.822 4.120 1.052 0.000 0.253 332 V C 1.650 177.771 176.094 0.045 0.000 1.184 332 V CA 0.788 63.116 62.300 0.046 0.000 1.104 332 V CB 0.447 32.309 31.823 0.066 0.000 0.799 332 V HN 0.288 nan 8.190 nan 0.000 0.462 333 I N -0.705 119.886 120.570 0.036 0.000 4.471 333 I HA 0.525 5.326 4.170 1.052 0.000 0.326 333 I C 1.160 177.284 176.117 0.011 0.000 1.300 333 I CA 0.720 62.038 61.300 0.031 0.000 1.237 333 I CB 0.734 38.753 38.000 0.032 0.000 1.195 333 I HN 0.395 nan 8.210 nan 0.000 0.427 334 G N 2.459 111.259 108.800 0.001 0.000 2.814 334 G HA2 -0.162 4.429 3.960 1.052 0.000 0.677 334 G HA3 -0.162 4.429 3.960 1.052 0.000 0.677 334 G C -2.544 172.328 174.900 -0.048 0.000 1.429 334 G CA -0.691 44.400 45.100 -0.016 0.000 0.868 334 G HN 0.040 nan 8.290 nan 0.000 0.553 335 P HA 0.193 nan 4.420 nan 0.000 0.253 335 P C 0.968 178.186 177.300 -0.137 0.000 1.281 335 P CA 1.328 64.352 63.100 -0.126 0.000 0.792 335 P CB 0.764 32.405 31.700 -0.099 0.000 1.193 336 S N -0.731 114.929 115.700 -0.067 0.000 3.429 336 S HA 0.103 5.205 4.470 1.052 0.000 0.237 336 S C 0.833 175.449 174.600 0.027 0.000 1.037 336 S CA -0.405 57.789 58.200 -0.009 0.000 0.806 336 S CB -0.306 62.893 63.200 -0.002 0.000 0.882 336 S HN -0.016 nan 8.310 nan 0.000 0.556 337 R N 1.809 122.320 120.500 0.019 0.000 2.570 337 R HA 0.207 5.178 4.340 1.052 0.000 0.277 337 R C -0.096 176.238 176.300 0.056 0.000 1.039 337 R CA -0.083 56.039 56.100 0.037 0.000 1.065 337 R CB -0.095 30.224 30.300 0.031 0.000 0.964 337 R HN 0.553 nan 8.270 nan 0.000 0.428 338 I N 6.213 126.827 120.570 0.074 0.000 2.648 338 I HA 0.091 4.892 4.170 1.052 0.000 0.284 338 I C -1.827 174.344 176.117 0.091 0.000 1.153 338 I CA -1.914 59.444 61.300 0.096 0.000 1.426 338 I CB 0.810 38.867 38.000 0.096 0.000 1.381 338 I HN 0.670 nan 8.210 nan 0.000 0.571 339 P HA 0.055 nan 4.420 nan 0.000 0.264 339 P C -1.242 176.150 177.300 0.154 0.000 1.179 339 P CA 0.125 63.288 63.100 0.105 0.000 0.763 339 P CB 0.568 32.292 31.700 0.040 0.000 0.806 340 A N 2.418 125.354 122.820 0.194 0.000 2.423 340 A HA 0.503 5.454 4.320 1.052 0.000 0.304 340 A C 1.038 178.757 177.584 0.225 0.000 1.104 340 A CA -0.709 51.436 52.037 0.179 0.000 0.757 340 A CB 0.493 19.561 19.000 0.114 0.000 1.313 340 A HN 0.447 nan 8.150 nan 0.000 0.423 341 I N 0.188 120.840 120.570 0.137 0.000 2.335 341 I HA -0.214 4.587 4.170 1.052 0.000 0.251 341 I C 1.965 178.045 176.117 -0.063 0.000 1.129 341 I CA 2.114 63.424 61.300 0.017 0.000 1.402 341 I CB -0.781 37.217 38.000 -0.004 0.000 1.069 341 I HN 0.746 nan 8.210 nan 0.000 0.424 342 K N 0.575 120.976 120.400 0.001 0.000 2.432 342 K HA -0.065 4.886 4.320 1.052 0.000 0.196 342 K C 0.668 177.267 176.600 -0.002 0.000 1.038 342 K CA 1.129 57.407 56.287 -0.015 0.000 0.986 342 K CB -0.371 32.134 32.500 0.008 0.000 0.782 342 K HN 0.359 nan 8.250 nan 0.000 0.485 343 D N 1.682 122.117 120.400 0.057 0.000 2.317 343 D HA -0.090 5.181 4.640 1.052 0.000 0.211 343 D C 1.875 178.235 176.300 0.101 0.000 0.966 343 D CA 0.396 54.466 54.000 0.117 0.000 0.876 343 D CB 0.020 40.947 40.800 0.213 0.000 0.927 343 D HN 0.349 nan 8.370 nan 0.000 0.519 344 R N 1.408 121.838 120.500 -0.116 0.000 2.073 344 R HA -0.186 4.785 4.340 1.052 0.000 0.234 344 R C 2.195 178.385 176.300 -0.184 0.000 1.134 344 R CA 1.527 57.407 56.100 -0.366 0.000 0.952 344 R CB -0.036 29.711 30.300 -0.922 0.000 0.850 344 R HN 0.199 nan 8.270 nan 0.000 0.433 345 Q N -0.407 119.307 119.800 -0.144 0.000 2.297 345 Q HA -0.123 4.848 4.340 1.052 0.000 0.208 345 Q C 1.035 177.022 176.000 -0.022 0.000 0.981 345 Q CA 1.223 56.975 55.803 -0.084 0.000 0.876 345 Q CB 0.073 28.776 28.738 -0.058 0.000 0.921 345 Q HN 0.263 nan 8.270 nan 0.000 0.446 346 E N 0.035 120.239 120.200 0.007 0.000 2.472 346 E HA 0.198 5.179 4.350 1.052 0.000 0.196 346 E C 0.020 176.661 176.600 0.068 0.000 1.033 346 E CA 0.348 56.773 56.400 0.041 0.000 0.886 346 E CB 0.526 30.255 29.700 0.049 0.000 0.944 346 E HN 0.474 nan 8.360 nan 0.000 0.492 347 M N 1.137 120.786 119.600 0.081 0.000 1.987 347 M HA 0.233 5.344 4.480 1.052 0.000 0.298 347 M C -2.124 174.251 176.300 0.126 0.000 0.892 347 M CA -1.605 53.774 55.300 0.133 0.000 0.885 347 M CB 2.159 34.882 32.600 0.204 0.000 1.469 347 M HN -0.259 nan 8.290 nan 0.000 0.389 348 P HA -0.031 nan 4.420 nan 0.000 0.234 348 P C 1.012 178.472 177.300 0.266 0.000 1.175 348 P CA 0.786 64.001 63.100 0.191 0.000 0.801 348 P CB 0.183 32.016 31.700 0.222 0.000 0.891 349 Y N 0.359 120.729 120.300 0.118 0.000 2.153 349 Y HA -0.094 5.091 4.550 1.058 0.000 0.289 349 Y C 2.506 178.480 175.900 0.125 0.000 1.127 349 Y CA 1.400 59.568 58.100 0.113 0.000 1.131 349 Y CB -0.995 37.515 38.460 0.083 0.000 0.995 349 Y HN -0.230 nan 8.280 nan 0.000 0.505 350 M N 0.575 120.291 119.600 0.192 0.000 2.110 350 M HA -0.262 4.849 4.480 1.052 0.000 0.257 350 M C 1.948 178.336 176.300 0.147 0.000 1.071 350 M CA 2.374 57.756 55.300 0.138 0.000 1.096 350 M CB -0.980 31.736 32.600 0.194 0.000 1.300 350 M HN 0.308 nan 8.290 nan 0.000 0.411 351 D N -0.543 119.937 120.400 0.133 0.000 2.127 351 D HA -0.183 5.088 4.640 1.052 0.000 0.190 351 D C 1.848 178.173 176.300 0.041 0.000 1.000 351 D CA 2.322 56.300 54.000 -0.037 0.000 0.839 351 D CB -0.495 40.032 40.800 -0.454 0.000 0.955 351 D HN 0.481 nan 8.370 nan 0.000 0.446 352 A N -0.029 122.876 122.820 0.141 0.000 1.978 352 A HA -0.114 4.837 4.320 1.052 0.000 0.220 352 A C 2.696 180.291 177.584 0.019 0.000 1.170 352 A CA 1.635 53.791 52.037 0.198 0.000 0.636 352 A CB -0.724 18.411 19.000 0.225 0.000 0.810 352 A HN 0.247 nan 8.150 nan 0.000 0.448 353 V N -0.540 119.347 119.914 -0.045 0.000 2.270 353 V HA -0.221 4.530 4.120 1.052 0.000 0.245 353 V C 2.584 178.736 176.094 0.097 0.000 1.043 353 V CA 1.957 64.246 62.300 -0.018 0.000 1.014 353 V CB -0.647 31.137 31.823 -0.065 0.000 0.645 353 V HN 0.372 nan 8.190 nan 0.000 0.447 354 V N -0.271 119.709 119.914 0.110 0.000 2.380 354 V HA -0.348 4.404 4.120 1.052 0.000 0.251 354 V C 2.281 178.395 176.094 0.034 0.000 1.063 354 V CA 2.481 64.853 62.300 0.121 0.000 1.055 354 V CB -0.888 31.042 31.823 0.179 0.000 0.657 354 V HN 0.643 nan 8.190 nan 0.000 0.455 355 H N -0.322 118.598 119.070 -0.250 0.000 2.307 355 H HA -0.106 5.097 4.556 1.077 0.000 0.303 355 H C 2.303 177.450 175.328 -0.301 0.000 1.073 355 H CA 1.789 57.472 56.048 -0.608 0.000 1.338 355 H CB -0.196 28.552 29.762 -1.689 0.000 1.389 355 H HN 0.454 nan 8.280 nan 0.000 0.503 356 E N 0.794 120.940 120.200 -0.090 0.000 2.118 356 E HA -0.129 4.852 4.350 1.052 0.000 0.195 356 E C 2.038 178.830 176.600 0.321 0.000 0.992 356 E CA 1.015 57.514 56.400 0.165 0.000 0.804 356 E CB -0.402 29.199 29.700 -0.165 0.000 0.741 356 E HN 0.446 nan 8.360 nan 0.000 0.458 357 I N 0.683 121.491 120.570 0.397 0.000 2.113 357 I HA -0.405 4.396 4.170 1.052 0.000 0.242 357 I C 2.445 178.757 176.117 0.325 0.000 1.064 357 I CA 1.980 63.557 61.300 0.461 0.000 1.320 357 I CB -0.433 37.743 38.000 0.293 0.000 1.028 357 I HN 0.317 nan 8.210 nan 0.000 0.406 358 Q N -0.244 119.683 119.800 0.211 0.000 2.172 358 Q HA -0.184 4.788 4.340 1.052 0.000 0.200 358 Q C 2.282 178.315 176.000 0.056 0.000 0.964 358 Q CA 0.851 56.703 55.803 0.081 0.000 0.855 358 Q CB -0.245 28.509 28.738 0.026 0.000 0.918 358 Q HN 0.477 nan 8.270 nan 0.000 0.444 359 R N 0.415 121.040 120.500 0.207 0.000 2.075 359 R HA -0.094 4.877 4.340 1.052 0.000 0.226 359 R C 2.044 178.475 176.300 0.218 0.000 1.114 359 R CA 0.885 57.077 56.100 0.153 0.000 0.972 359 R CB -0.183 30.248 30.300 0.219 0.000 0.869 359 R HN 0.256 nan 8.270 nan 0.000 0.437 360 F N 1.859 121.907 119.950 0.164 0.000 2.186 360 F HA -0.122 5.032 4.527 1.044 0.000 0.299 360 F C 1.863 177.796 175.800 0.222 0.000 1.090 360 F CA 1.582 59.745 58.000 0.271 0.000 1.307 360 F CB 0.008 39.263 39.000 0.425 0.000 1.019 360 F HN 0.085 nan 8.300 nan 0.000 0.489 361 I N -1.642 119.017 120.570 0.147 0.000 3.603 361 I HA 0.156 4.957 4.170 1.052 0.000 0.297 361 I C 0.889 176.811 176.117 -0.325 0.000 1.269 361 I CA 0.691 61.863 61.300 -0.213 0.000 1.361 361 I CB -1.267 36.490 38.000 -0.404 0.000 1.063 361 I HN 0.165 nan 8.210 nan 0.000 0.448 362 T N -0.116 114.306 114.554 -0.220 0.000 3.361 362 T HA -0.251 4.730 4.350 1.052 0.000 0.417 362 T C 0.607 175.166 174.700 -0.234 0.000 0.769 362 T CA 0.945 62.898 62.100 -0.245 0.000 2.085 362 T CB -2.117 66.559 68.868 -0.321 0.000 1.689 362 T HN 0.536 nan 8.240 nan 0.000 0.639 363 L N 1.499 122.593 121.223 -0.215 0.000 1.990 363 L HA 0.069 5.040 4.340 1.052 0.000 0.213 363 L C 1.735 178.570 176.870 -0.058 0.000 1.072 363 L CA 1.977 56.741 54.840 -0.126 0.000 0.755 363 L CB -0.107 41.908 42.059 -0.074 0.000 0.889 363 L HN 0.683 nan 8.230 nan 0.000 0.432 364 V N 1.378 121.225 119.914 -0.112 0.000 2.184 364 V HA 0.194 4.945 4.120 1.052 0.000 0.262 364 V C -1.546 174.468 176.094 -0.133 0.000 1.209 364 V CA -0.780 61.448 62.300 -0.121 0.000 1.070 364 V CB 0.081 31.804 31.823 -0.166 0.000 1.244 364 V HN 0.278 nan 8.190 nan 0.000 0.477 365 P HA 0.006 nan 4.420 nan 0.000 0.225 365 P C 1.101 178.366 177.300 -0.058 0.000 1.156 365 P CA 0.783 63.811 63.100 -0.120 0.000 0.787 365 P CB 0.455 32.076 31.700 -0.132 0.000 0.802 366 S N -1.084 114.596 115.700 -0.032 0.000 2.572 366 S HA 0.131 5.232 4.470 1.052 0.000 0.228 366 S C 0.390 174.967 174.600 -0.038 0.000 0.963 366 S CA -0.325 57.897 58.200 0.037 0.000 0.939 366 S CB -0.908 62.363 63.200 0.118 0.000 0.804 366 S HN 0.154 nan 8.310 nan 0.000 0.480 367 N N 0.735 119.381 118.700 -0.090 0.000 6.799 367 N HA -0.205 5.167 4.740 1.052 0.000 0.418 367 N C -1.164 174.272 175.510 -0.123 0.000 0.942 367 N CA 0.494 53.480 53.050 -0.108 0.000 1.476 367 N CB -0.674 37.746 38.487 -0.111 0.000 0.802 367 N HN 0.194 nan 8.380 nan 0.000 0.350 368 L N 1.900 123.061 121.223 -0.104 0.000 2.325 368 L HA 0.550 5.521 4.340 1.052 0.000 0.279 368 L C -1.697 175.164 176.870 -0.015 0.000 1.054 368 L CA -1.587 53.182 54.840 -0.118 0.000 0.804 368 L CB 0.615 42.565 42.059 -0.182 0.000 1.200 368 L HN 0.452 nan 8.230 nan 0.000 0.436 369 P HA 0.123 nan 4.420 nan 0.000 0.267 369 P C -0.668 176.633 177.300 0.003 0.000 1.209 369 P CA 0.185 63.276 63.100 -0.015 0.000 0.763 369 P CB 0.209 31.896 31.700 -0.022 0.000 0.816 370 H N 1.431 120.378 119.070 -0.204 0.000 2.495 370 H HA 0.348 5.531 4.556 1.046 0.000 0.350 370 H C -0.083 175.119 175.328 -0.209 0.000 1.202 370 H CA -0.467 55.458 56.048 -0.205 0.000 1.322 370 H CB 1.606 31.247 29.762 -0.202 0.000 1.544 370 H HN 0.444 nan 8.280 nan 0.000 0.565 371 E N 0.245 120.401 120.200 -0.074 0.000 2.238 371 E HA 0.416 5.397 4.350 1.052 0.000 0.267 371 E C -1.232 175.367 176.600 -0.002 0.000 0.887 371 E CA -1.086 55.264 56.400 -0.082 0.000 0.769 371 E CB 1.930 31.577 29.700 -0.089 0.000 1.187 371 E HN 0.694 nan 8.360 nan 0.000 0.416 372 A N 2.346 125.167 122.820 0.001 0.000 2.491 372 A HA 0.138 5.089 4.320 1.052 0.000 0.261 372 A C 1.029 178.662 177.584 0.082 0.000 1.101 372 A CA 0.165 52.290 52.037 0.147 0.000 0.772 372 A CB 0.087 19.151 19.000 0.107 0.000 1.043 372 A HN 0.767 nan 8.150 nan 0.000 0.501 373 T N 1.370 115.983 114.554 0.098 0.000 2.814 373 T HA 0.076 5.057 4.350 1.052 0.000 0.254 373 T C 0.748 175.474 174.700 0.043 0.000 1.037 373 T CA 1.083 63.210 62.100 0.045 0.000 1.143 373 T CB -0.225 68.663 68.868 0.034 0.000 0.866 373 T HN 0.832 nan 8.240 nan 0.000 0.431 374 R N 1.053 121.586 120.500 0.055 0.000 2.686 374 R HA 0.603 5.574 4.340 1.052 0.000 0.286 374 R C -1.889 174.447 176.300 0.061 0.000 0.969 374 R CA -0.957 55.170 56.100 0.045 0.000 0.898 374 R CB 0.409 30.728 30.300 0.032 0.000 1.183 374 R HN -0.196 nan 8.270 nan 0.000 0.456 375 D N 1.905 122.337 120.400 0.053 0.000 2.662 375 D HA 0.023 5.294 4.640 1.052 0.000 0.233 375 D C -0.575 175.773 176.300 0.081 0.000 1.129 375 D CA 1.236 55.274 54.000 0.062 0.000 0.851 375 D CB 0.540 41.368 40.800 0.047 0.000 1.152 375 D HN 0.517 nan 8.370 nan 0.000 0.507 376 T N 3.170 117.793 114.554 0.114 0.000 2.893 376 T HA 0.431 5.413 4.350 1.052 0.000 0.293 376 T C -0.029 174.777 174.700 0.177 0.000 1.027 376 T CA -0.761 61.430 62.100 0.151 0.000 0.988 376 T CB 1.355 70.339 68.868 0.194 0.000 1.043 376 T HN 0.108 nan 8.240 nan 0.000 0.461 377 I N 3.103 123.788 120.570 0.191 0.000 2.307 377 I HA 0.357 5.158 4.170 1.052 0.000 0.289 377 I C -0.893 175.375 176.117 0.252 0.000 1.021 377 I CA -0.528 60.883 61.300 0.185 0.000 1.224 377 I CB 0.478 38.545 38.000 0.112 0.000 1.376 377 I HN 0.622 nan 8.210 nan 0.000 0.470 378 F N 7.900 127.879 119.950 0.048 0.000 2.375 378 F HA 0.475 5.632 4.527 1.050 0.000 0.361 378 F C 1.010 176.809 175.800 -0.001 0.000 1.117 378 F CA -0.211 57.756 58.000 -0.056 0.000 1.037 378 F CB 0.257 39.188 39.000 -0.115 0.000 1.192 378 F HN 0.592 nan 8.300 nan 0.000 0.452 379 R N 2.293 122.524 120.500 -0.449 0.000 3.853 379 R HA -0.281 4.690 4.340 1.052 0.000 0.440 379 R C 1.456 177.574 176.300 -0.303 0.000 0.241 379 R CA 1.233 57.115 56.100 -0.363 0.000 1.395 379 R CB -1.739 28.348 30.300 -0.356 0.000 0.984 379 R HN 0.786 nan 8.270 nan 0.000 0.570 380 G N 0.330 108.789 108.800 -0.570 0.000 2.422 380 G HA2 -0.062 4.529 3.960 1.052 0.000 0.218 380 G HA3 -0.062 4.529 3.960 1.052 0.000 0.218 380 G C 0.118 174.798 174.900 -0.367 0.000 1.140 380 G CA 1.016 45.766 45.100 -0.583 0.000 0.775 380 G HN 0.328 nan 8.290 nan 0.000 0.545 381 Y N -0.420 119.923 120.300 0.073 0.000 2.334 381 Y HA 0.480 5.660 4.550 1.051 0.000 0.328 381 Y C 0.426 176.378 175.900 0.087 0.000 1.130 381 Y CA -1.649 56.498 58.100 0.079 0.000 1.163 381 Y CB 1.136 39.645 38.460 0.081 0.000 1.207 381 Y HN -0.130 nan 8.280 nan 0.000 0.471 382 L N 5.055 126.415 121.223 0.229 0.000 2.367 382 L HA 0.395 5.366 4.340 1.052 0.000 0.275 382 L C -0.921 176.025 176.870 0.127 0.000 1.129 382 L CA -0.062 54.869 54.840 0.151 0.000 0.839 382 L CB 0.238 42.362 42.059 0.108 0.000 1.133 382 L HN 0.703 nan 8.230 nan 0.000 0.453 383 I N 7.250 127.888 120.570 0.112 0.000 2.437 383 I HA 0.302 5.103 4.170 1.052 0.000 0.279 383 I C -2.115 174.029 176.117 0.045 0.000 1.028 383 I CA -1.865 59.462 61.300 0.045 0.000 1.142 383 I CB 1.763 39.783 38.000 0.035 0.000 1.266 383 I HN 0.492 nan 8.210 nan 0.000 0.461 384 P HA 0.023 nan 4.420 nan 0.000 0.271 384 P C -0.600 176.704 177.300 0.007 0.000 1.244 384 P CA -0.496 62.611 63.100 0.011 0.000 0.793 384 P CB 0.580 32.277 31.700 -0.006 0.000 0.984 385 K N 0.650 121.058 120.400 0.013 0.000 2.270 385 K HA 0.333 5.284 4.320 1.052 0.000 0.276 385 K C 1.005 177.597 176.600 -0.013 0.000 1.023 385 K CA 0.538 56.831 56.287 0.010 0.000 0.955 385 K CB -0.549 31.962 32.500 0.017 0.000 0.975 385 K HN 0.733 nan 8.250 nan 0.000 0.471 386 G N 2.232 111.020 108.800 -0.020 0.000 2.179 386 G HA2 -0.242 4.350 3.960 1.052 0.000 0.260 386 G HA3 -0.242 4.350 3.960 1.052 0.000 0.260 386 G C 0.098 174.953 174.900 -0.075 0.000 0.977 386 G CA 0.416 45.491 45.100 -0.041 0.000 0.641 386 G HN 0.660 nan 8.290 nan 0.000 0.533 387 T N 1.411 115.908 114.554 -0.095 0.000 2.853 387 T HA 0.386 5.368 4.350 1.052 0.000 0.298 387 T C 0.890 175.469 174.700 -0.203 0.000 0.978 387 T CA 0.111 62.114 62.100 -0.163 0.000 1.152 387 T CB 1.734 70.485 68.868 -0.194 0.000 0.914 387 T HN 0.497 nan 8.240 nan 0.000 0.539 388 V N 5.314 125.098 119.914 -0.217 0.000 2.446 388 V HA 0.117 4.868 4.120 1.052 0.000 0.276 388 V C 0.467 176.363 176.094 -0.330 0.000 1.030 388 V CA -0.361 61.806 62.300 -0.222 0.000 1.033 388 V CB 0.646 32.364 31.823 -0.176 0.000 0.993 388 V HN 0.614 nan 8.190 nan 0.000 0.477 389 V N 6.431 126.124 119.914 -0.368 0.000 2.370 389 V HA 0.317 5.068 4.120 1.052 0.000 0.279 389 V C 0.008 175.828 176.094 -0.457 0.000 1.029 389 V CA -0.383 61.578 62.300 -0.565 0.000 0.870 389 V CB 1.916 33.194 31.823 -0.908 0.000 0.984 389 V HN 0.632 nan 8.190 nan 0.000 0.451 390 V N 8.720 128.328 119.914 -0.510 0.000 2.294 390 V HA 0.358 5.110 4.120 1.052 0.000 0.272 390 V C -2.340 173.474 176.094 -0.467 0.000 1.027 390 V CA -1.667 60.376 62.300 -0.429 0.000 0.823 390 V CB 1.624 33.185 31.823 -0.436 0.000 1.030 390 V HN 0.761 nan 8.190 nan 0.000 0.457 391 P HA 0.241 nan 4.420 nan 0.000 0.253 391 P C 0.135 177.295 177.300 -0.233 0.000 1.667 391 P CA -0.315 62.572 63.100 -0.354 0.000 1.118 391 P CB 0.379 31.840 31.700 -0.398 0.000 1.595 392 T N 1.473 115.911 114.554 -0.192 0.000 2.784 392 T HA 0.091 5.072 4.350 1.052 0.000 0.291 392 T C 1.208 175.854 174.700 -0.089 0.000 0.942 392 T CA -0.436 61.611 62.100 -0.088 0.000 1.161 392 T CB 0.291 69.180 68.868 0.035 0.000 0.885 392 T HN -0.088 nan 8.240 nan 0.000 0.534 393 L N 3.095 124.268 121.223 -0.084 0.000 2.044 393 L HA 0.024 4.996 4.340 1.052 0.000 0.205 393 L C 2.634 179.453 176.870 -0.086 0.000 1.075 393 L CA 1.743 56.531 54.840 -0.088 0.000 0.747 393 L CB -1.163 40.829 42.059 -0.113 0.000 0.903 393 L HN 0.897 nan 8.230 nan 0.000 0.435 394 D N -0.896 119.436 120.400 -0.113 0.000 2.149 394 D HA -0.210 5.061 4.640 1.052 0.000 0.198 394 D C 1.970 178.195 176.300 -0.125 0.000 0.990 394 D CA 1.643 55.531 54.000 -0.186 0.000 0.839 394 D CB -0.570 40.076 40.800 -0.257 0.000 0.948 394 D HN 0.406 nan 8.370 nan 0.000 0.460 395 S N 0.113 115.726 115.700 -0.146 0.000 2.400 395 S HA -0.130 4.971 4.470 1.052 0.000 0.232 395 S C 2.179 176.732 174.600 -0.078 0.000 1.025 395 S CA 1.223 59.238 58.200 -0.309 0.000 0.993 395 S CB -0.742 61.909 63.200 -0.916 0.000 0.808 395 S HN 0.221 nan 8.310 nan 0.000 0.478 396 V N 1.043 120.964 119.914 0.011 0.000 2.346 396 V HA 0.057 4.809 4.120 1.052 0.000 0.244 396 V C 2.387 178.675 176.094 0.323 0.000 1.037 396 V CA 1.093 63.493 62.300 0.168 0.000 1.029 396 V CB -0.747 31.155 31.823 0.131 0.000 0.663 396 V HN 0.369 nan 8.190 nan 0.000 0.454 397 L N -1.211 120.155 121.223 0.240 0.000 2.465 397 L HA -0.012 4.959 4.340 1.052 0.000 0.224 397 L C 1.465 178.641 176.870 0.510 0.000 1.145 397 L CA 1.642 56.671 54.840 0.314 0.000 0.834 397 L CB -0.698 41.431 42.059 0.117 0.000 0.944 397 L HN 0.400 nan 8.230 nan 0.000 0.451 398 Y N -1.778 118.603 120.300 0.136 0.000 2.720 398 Y HA 0.168 5.345 4.550 1.045 0.000 0.268 398 Y C 0.391 176.377 175.900 0.144 0.000 1.142 398 Y CA -1.174 56.991 58.100 0.109 0.000 1.193 398 Y CB 0.440 38.920 38.460 0.033 0.000 1.176 398 Y HN 0.007 nan 8.280 nan 0.000 0.542 399 D N 1.580 122.172 120.400 0.320 0.000 2.520 399 D HA -0.111 5.161 4.640 1.052 0.000 0.243 399 D C 0.982 177.287 176.300 0.008 0.000 1.160 399 D CA 0.474 54.552 54.000 0.131 0.000 0.877 399 D CB 0.635 41.452 40.800 0.029 0.000 1.150 399 D HN 0.358 nan 8.370 nan 0.000 0.494 400 N N 3.217 121.921 118.700 0.008 0.000 2.322 400 N HA -0.080 5.292 4.740 1.052 0.000 0.194 400 N C 0.588 176.049 175.510 -0.081 0.000 1.126 400 N CA 0.355 53.392 53.050 -0.022 0.000 0.845 400 N CB 0.320 38.818 38.487 0.018 0.000 0.976 400 N HN 0.390 nan 8.380 nan 0.000 0.475 401 Q N 0.469 120.178 119.800 -0.152 0.000 2.178 401 Q HA 0.040 5.011 4.340 1.052 0.000 0.195 401 Q C 1.464 177.223 176.000 -0.402 0.000 0.960 401 Q CA 0.919 56.592 55.803 -0.217 0.000 0.843 401 Q CB -0.368 28.261 28.738 -0.181 0.000 0.927 401 Q HN 0.402 nan 8.270 nan 0.000 0.487 402 E N 0.241 120.012 120.200 -0.715 0.000 2.051 402 E HA -0.082 4.899 4.350 1.052 0.000 0.192 402 E C -0.341 175.641 176.600 -1.030 0.000 0.991 402 E CA 0.899 56.576 56.400 -1.206 0.000 0.799 402 E CB 0.130 28.514 29.700 -2.193 0.000 0.748 402 E HN 0.126 nan 8.360 nan 0.000 0.449 403 F N 0.695 120.463 119.950 -0.303 0.000 2.449 403 F HA 0.397 5.549 4.527 1.043 0.000 0.344 403 F C -2.219 173.517 175.800 -0.106 0.000 1.180 403 F CA -3.257 54.611 58.000 -0.220 0.000 1.209 403 F CB 0.897 39.596 39.000 -0.502 0.000 1.440 403 F HN -0.197 nan 8.300 nan 0.000 0.526 404 P HA -0.069 nan 4.420 nan 0.000 0.264 404 P C -0.340 177.047 177.300 0.145 0.000 1.179 404 P CA 0.586 63.718 63.100 0.053 0.000 0.763 404 P CB 0.336 32.035 31.700 -0.001 0.000 0.806 405 D N 2.460 122.905 120.400 0.074 0.000 3.003 405 D HA -0.156 5.115 4.640 1.052 0.000 0.223 405 D C -1.496 174.839 176.300 0.058 0.000 1.204 405 D CA 0.365 54.411 54.000 0.077 0.000 0.828 405 D CB -0.422 40.429 40.800 0.086 0.000 0.918 405 D HN 0.395 nan 8.370 nan 0.000 0.401 406 P HA -0.141 nan 4.420 nan 0.000 0.231 406 P C 1.215 178.110 177.300 -0.675 0.000 1.168 406 P CA 0.838 63.687 63.100 -0.418 0.000 0.779 406 P CB 0.306 31.787 31.700 -0.366 0.000 0.844 407 E N 0.152 120.168 120.200 -0.307 0.000 2.358 407 E HA -0.052 4.929 4.350 1.052 0.000 0.195 407 E C 0.308 176.997 176.600 0.149 0.000 1.010 407 E CA 0.772 57.098 56.400 -0.123 0.000 0.856 407 E CB -0.246 29.483 29.700 0.048 0.000 0.795 407 E HN 0.081 nan 8.360 nan 0.000 0.504 408 K N 0.990 121.496 120.400 0.177 0.000 2.130 408 K HA 0.202 5.153 4.320 1.052 0.000 0.268 408 K C -0.718 176.112 176.600 0.383 0.000 0.983 408 K CA -0.950 55.523 56.287 0.310 0.000 0.893 408 K CB 0.734 33.340 32.500 0.177 0.000 1.066 408 K HN 0.025 nan 8.250 nan 0.000 0.450 409 F N 3.263 123.291 119.950 0.129 0.000 2.462 409 F HA 0.106 5.262 4.527 1.048 0.000 0.360 409 F C -0.226 175.471 175.800 -0.172 0.000 1.134 409 F CA 0.153 58.038 58.000 -0.191 0.000 1.148 409 F CB 0.247 38.857 39.000 -0.651 0.000 1.147 409 F HN 0.243 nan 8.300 nan 0.000 0.550 410 K N 8.017 128.175 120.400 -0.405 0.000 2.668 410 K HA 0.242 5.193 4.320 1.052 0.000 0.246 410 K C -2.193 174.171 176.600 -0.393 0.000 0.976 410 K CA -1.613 54.430 56.287 -0.406 0.000 0.902 410 K CB 1.820 34.022 32.500 -0.496 0.000 1.172 410 K HN 0.202 nan 8.250 nan 0.000 0.452 411 P HA -0.223 nan 4.420 nan 0.000 0.217 411 P C 0.382 177.627 177.300 -0.092 0.000 1.148 411 P CA 1.299 64.258 63.100 -0.234 0.000 0.834 411 P CB 0.346 31.869 31.700 -0.296 0.000 0.783 412 E N -1.825 118.271 120.200 -0.173 0.000 2.273 412 E HA -0.222 4.759 4.350 1.052 0.000 0.198 412 E C 1.667 178.152 176.600 -0.191 0.000 1.002 412 E CA 1.075 57.379 56.400 -0.159 0.000 0.828 412 E CB -0.986 28.583 29.700 -0.218 0.000 0.747 412 E HN 0.535 nan 8.360 nan 0.000 0.491 413 H N -1.641 117.342 119.070 -0.145 0.000 2.422 413 H HA -0.115 5.074 4.556 1.054 0.000 0.298 413 H C 0.622 175.653 175.328 -0.495 0.000 1.098 413 H CA 1.218 57.108 56.048 -0.264 0.000 1.315 413 H CB -0.032 29.519 29.762 -0.353 0.000 1.382 413 H HN 0.177 nan 8.280 nan 0.000 0.523 414 F N -0.491 119.427 119.950 -0.052 0.000 2.668 414 F HA 0.232 5.388 4.527 1.049 0.000 0.301 414 F C -0.355 175.212 175.800 -0.388 0.000 1.106 414 F CA -0.319 57.499 58.000 -0.303 0.000 1.289 414 F CB 0.697 39.511 39.000 -0.311 0.000 1.006 414 F HN -0.049 nan 8.300 nan 0.000 0.535 415 L N 0.527 121.704 121.223 -0.077 0.000 2.333 415 L HA 0.434 5.405 4.340 1.052 0.000 0.269 415 L C -0.418 176.406 176.870 -0.077 0.000 1.010 415 L CA -1.117 53.701 54.840 -0.037 0.000 0.818 415 L CB 1.508 43.594 42.059 0.045 0.000 1.306 415 L HN 0.086 nan 8.230 nan 0.000 0.430 416 N N -0.613 118.059 118.700 -0.047 0.000 2.404 416 N HA 0.361 5.732 4.740 1.052 0.000 0.297 416 N C 0.101 175.594 175.510 -0.027 0.000 1.163 416 N CA -0.732 52.288 53.050 -0.051 0.000 0.864 416 N CB 0.602 39.062 38.487 -0.046 0.000 1.247 416 N HN 0.378 nan 8.380 nan 0.000 0.510 417 E N -0.501 119.679 120.200 -0.034 0.000 2.393 417 E HA -0.198 4.784 4.350 1.052 0.000 0.201 417 E C 0.594 177.186 176.600 -0.013 0.000 1.025 417 E CA 0.770 57.154 56.400 -0.027 0.000 0.856 417 E CB -0.236 29.445 29.700 -0.031 0.000 0.771 417 E HN 0.549 nan 8.360 nan 0.000 0.526 418 N N -0.658 118.039 118.700 -0.006 0.000 2.494 418 N HA -0.046 5.325 4.740 1.052 0.000 0.182 418 N C 1.137 176.658 175.510 0.018 0.000 1.076 418 N CA 1.021 54.074 53.050 0.005 0.000 0.908 418 N CB 0.337 38.828 38.487 0.007 0.000 0.967 418 N HN 0.216 nan 8.380 nan 0.000 0.449 419 G N -0.288 108.527 108.800 0.027 0.000 2.225 419 G HA2 -0.290 4.301 3.960 1.052 0.000 0.254 419 G HA3 -0.290 4.301 3.960 1.052 0.000 0.254 419 G C 0.344 175.295 174.900 0.085 0.000 0.988 419 G CA 0.426 45.556 45.100 0.050 0.000 0.625 419 G HN 0.455 nan 8.290 nan 0.000 0.527 420 K N -0.482 119.965 120.400 0.078 0.000 2.117 420 K HA 0.580 5.531 4.320 1.052 0.000 0.240 420 K C 0.024 176.721 176.600 0.163 0.000 1.031 420 K CA -0.911 55.446 56.287 0.117 0.000 0.909 420 K CB 0.402 32.956 32.500 0.091 0.000 1.097 420 K HN 0.012 nan 8.250 nan 0.000 0.492 421 F N 1.793 121.764 119.950 0.035 0.000 2.506 421 F HA 0.106 5.251 4.527 1.030 0.000 0.351 421 F C 0.140 175.969 175.800 0.048 0.000 1.136 421 F CA 0.532 58.549 58.000 0.029 0.000 1.298 421 F CB 0.519 39.513 39.000 -0.009 0.000 1.145 421 F HN 0.236 nan 8.300 nan 0.000 0.593 422 K N 6.403 126.390 120.400 -0.688 0.000 2.507 422 K HA 0.200 5.151 4.320 1.052 0.000 0.252 422 K C -1.802 174.429 176.600 -0.615 0.000 0.943 422 K CA -0.736 55.291 56.287 -0.433 0.000 0.808 422 K CB 1.031 33.378 32.500 -0.255 0.000 1.142 422 K HN 0.720 nan 8.250 nan 0.000 0.426 423 Y N 2.386 122.480 120.300 -0.344 0.000 2.304 423 Y HA 0.314 5.496 4.550 1.054 0.000 0.328 423 Y C -0.587 175.330 175.900 0.028 0.000 1.123 423 Y CA 0.028 58.072 58.100 -0.094 0.000 1.218 423 Y CB 1.528 40.056 38.460 0.113 0.000 1.207 423 Y HN 0.495 nan 8.280 nan 0.000 0.495 424 S N 4.478 120.007 115.700 -0.285 0.000 2.454 424 S HA 0.134 5.236 4.470 1.052 0.000 0.306 424 S C 0.400 174.879 174.600 -0.202 0.000 1.100 424 S CA -0.797 57.331 58.200 -0.121 0.000 1.087 424 S CB 0.913 64.156 63.200 0.071 0.000 1.019 424 S HN 0.972 nan 8.310 nan 0.000 0.480 425 D N 2.812 123.322 120.400 0.183 0.000 2.378 425 D HA -0.054 5.217 4.640 1.052 0.000 0.222 425 D C 0.414 176.947 176.300 0.388 0.000 0.980 425 D CA 1.071 55.291 54.000 0.367 0.000 0.907 425 D CB 0.165 41.236 40.800 0.451 0.000 0.899 425 D HN 0.756 nan 8.370 nan 0.000 0.527 426 Y N -1.209 119.146 120.300 0.092 0.000 2.466 426 Y HA 0.057 5.233 4.550 1.044 0.000 0.272 426 Y C 0.598 176.733 175.900 0.391 0.000 1.169 426 Y CA -0.670 57.545 58.100 0.191 0.000 1.285 426 Y CB 0.207 38.654 38.460 -0.022 0.000 1.078 426 Y HN -0.168 nan 8.280 nan 0.000 0.523 427 F N 3.018 123.216 119.950 0.413 0.000 2.600 427 F HA 0.208 5.317 4.527 0.969 0.000 0.345 427 F C 0.073 176.024 175.800 0.252 0.000 1.271 427 F CA -0.225 57.987 58.000 0.353 0.000 1.138 427 F CB 0.032 39.271 39.000 0.398 0.000 1.449 427 F HN -0.219 nan 8.300 nan 0.000 0.645 428 K N 6.968 127.325 120.400 -0.072 0.000 3.271 428 K HA 0.220 5.171 4.320 1.052 0.000 0.192 428 K C -2.210 174.264 176.600 -0.210 0.000 1.108 428 K CA -1.109 55.144 56.287 -0.057 0.000 0.902 428 K CB 0.504 33.048 32.500 0.074 0.000 0.889 428 K HN 0.306 nan 8.250 nan 0.000 0.520 429 P HA 0.012 nan 4.420 nan 0.000 0.241 429 P C 0.596 177.588 177.300 -0.513 0.000 1.191 429 P CA 0.434 63.220 63.100 -0.522 0.000 0.771 429 P CB 0.024 31.280 31.700 -0.740 0.000 0.929 430 F N -0.730 119.120 119.950 -0.166 0.000 2.749 430 F HA 0.246 4.849 4.527 0.126 0.000 0.300 430 F C 1.455 177.223 175.800 -0.053 0.000 1.103 430 F CA 0.321 58.271 58.000 -0.083 0.000 1.342 430 F CB -0.180 38.800 39.000 -0.034 0.000 1.098 430 F HN -0.103 nan 8.300 nan 0.000 0.586 431 S N -0.778 114.975 115.700 0.089 0.000 3.914 431 S HA -0.158 4.944 4.470 1.052 0.000 0.638 431 S C -0.188 174.478 174.600 0.110 0.000 1.812 431 S CA 0.379 58.617 58.200 0.064 0.000 1.988 431 S CB -1.059 62.173 63.200 0.055 0.000 0.329 431 S HN 0.487 nan 8.310 nan 0.000 1.785 432 T N -0.524 114.083 114.554 0.089 0.000 2.731 432 T HA 0.686 5.667 4.350 1.052 0.000 0.300 432 T C 0.523 175.286 174.700 0.105 0.000 1.283 432 T CA 1.382 63.543 62.100 0.102 0.000 1.005 432 T CB 0.563 69.489 68.868 0.097 0.000 1.420 432 T HN 2.718 nan 8.240 nan 0.000 0.503 433 G N 1.616 110.479 108.800 0.104 0.000 2.488 433 G HA2 -0.171 4.420 3.960 1.052 0.000 0.237 433 G HA3 -0.171 4.420 3.960 1.052 0.000 0.237 433 G C 0.398 175.384 174.900 0.144 0.000 1.209 433 G CA 0.570 45.741 45.100 0.118 0.000 0.929 433 G HN 0.846 nan 8.290 nan 0.000 0.578 434 K N 0.250 120.760 120.400 0.184 0.000 2.361 434 K HA 0.178 5.129 4.320 1.052 0.000 0.196 434 K C 2.038 178.821 176.600 0.305 0.000 1.039 434 K CA 0.427 56.856 56.287 0.237 0.000 1.001 434 K CB 0.081 32.746 32.500 0.276 0.000 0.795 434 K HN 0.331 nan 8.250 nan 0.000 0.495 435 R N 0.695 121.319 120.500 0.207 0.000 2.546 435 R HA 0.128 5.100 4.340 1.052 0.000 0.320 435 R C -0.180 176.199 176.300 0.132 0.000 1.021 435 R CA -0.172 56.020 56.100 0.152 0.000 1.088 435 R CB 0.876 31.099 30.300 -0.127 0.000 1.278 435 R HN -0.073 nan 8.270 nan 0.000 0.557 436 V N 1.940 121.937 119.914 0.139 0.000 2.681 436 V HA -0.161 4.590 4.120 1.052 0.000 0.306 436 V C 0.874 177.019 176.094 0.085 0.000 1.077 436 V CA -0.049 62.318 62.300 0.111 0.000 1.224 436 V CB 0.239 32.120 31.823 0.097 0.000 0.879 436 V HN 0.573 nan 8.190 nan 0.000 0.494 437 C N 6.815 126.175 119.300 0.100 0.000 2.211 437 C HA 0.138 5.230 4.460 1.052 0.000 0.393 437 C C 1.822 176.817 174.990 0.009 0.000 1.531 437 C CA 0.211 59.279 59.018 0.084 0.000 1.465 437 C CB -1.120 26.766 27.740 0.244 0.000 2.534 437 C HN 1.186 nan 8.230 nan 0.000 0.592 438 A N 4.646 127.462 122.820 -0.007 0.000 1.968 438 A HA 0.183 5.135 4.320 1.052 0.000 0.217 438 A C 2.036 179.583 177.584 -0.062 0.000 1.169 438 A CA 1.470 53.486 52.037 -0.035 0.000 0.638 438 A CB -0.648 18.331 19.000 -0.036 0.000 0.812 438 A HN 1.455 nan 8.150 nan 0.000 0.446 439 G N -0.797 107.972 108.800 -0.053 0.000 3.314 439 G HA2 0.184 4.775 3.960 1.052 0.000 0.238 439 G HA3 0.184 4.775 3.960 1.052 0.000 0.238 439 G C 0.897 175.733 174.900 -0.107 0.000 1.184 439 G CA 0.587 45.656 45.100 -0.052 0.000 0.806 439 G HN 0.641 nan 8.290 nan 0.000 0.536 440 E N 0.566 120.610 120.200 -0.261 0.000 2.033 440 E HA -0.140 4.841 4.350 1.052 0.000 0.199 440 E C 2.595 178.952 176.600 -0.405 0.000 1.011 440 E CA 1.464 57.461 56.400 -0.672 0.000 0.815 440 E CB -0.419 28.802 29.700 -0.798 0.000 0.755 440 E HN 0.283 nan 8.360 nan 0.000 0.451 441 G N 1.273 109.940 108.800 -0.221 0.000 2.476 441 G HA2 -0.306 4.285 3.960 1.052 0.000 0.218 441 G HA3 -0.306 4.285 3.960 1.052 0.000 0.218 441 G C 1.526 176.396 174.900 -0.051 0.000 1.164 441 G CA 1.137 46.168 45.100 -0.115 0.000 0.768 441 G HN 0.356 nan 8.290 nan 0.000 0.560 442 L N 1.301 122.507 121.223 -0.028 0.000 2.093 442 L HA 0.249 5.220 4.340 1.052 0.000 0.208 442 L C 3.007 179.917 176.870 0.067 0.000 1.085 442 L CA 2.003 56.861 54.840 0.030 0.000 0.755 442 L CB -0.824 41.255 42.059 0.033 0.000 0.904 442 L HN 0.251 nan 8.230 nan 0.000 0.435 443 A N 0.126 122.984 122.820 0.064 0.000 1.849 443 A HA -0.245 4.706 4.320 1.052 0.000 0.217 443 A C 2.352 180.049 177.584 0.188 0.000 1.202 443 A CA 2.045 54.182 52.037 0.168 0.000 0.629 443 A CB -0.697 18.495 19.000 0.321 0.000 0.834 443 A HN 0.478 nan 8.150 nan 0.000 0.447 444 R N -1.207 119.377 120.500 0.140 0.000 2.103 444 R HA -0.170 4.802 4.340 1.052 0.000 0.242 444 R C 2.234 178.619 176.300 0.141 0.000 1.142 444 R CA 1.822 58.008 56.100 0.143 0.000 0.960 444 R CB -0.763 29.563 30.300 0.043 0.000 0.858 444 R HN 0.715 nan 8.270 nan 0.000 0.439 445 M N 0.268 119.937 119.600 0.114 0.000 2.200 445 M HA -0.126 4.985 4.480 1.052 0.000 0.265 445 M C 2.055 178.478 176.300 0.205 0.000 1.066 445 M CA 1.434 56.822 55.300 0.147 0.000 1.127 445 M CB 0.001 32.663 32.600 0.102 0.000 1.379 445 M HN 0.083 nan 8.290 nan 0.000 0.420 446 E N 0.280 120.583 120.200 0.172 0.000 2.051 446 E HA -0.220 4.761 4.350 1.052 0.000 0.192 446 E C 1.878 178.586 176.600 0.179 0.000 0.991 446 E CA 1.339 57.842 56.400 0.171 0.000 0.799 446 E CB -0.060 29.732 29.700 0.153 0.000 0.748 446 E HN 0.445 nan 8.360 nan 0.000 0.449 447 L N -0.175 121.160 121.223 0.187 0.000 1.976 447 L HA -0.179 4.792 4.340 1.052 0.000 0.209 447 L C 2.311 179.287 176.870 0.177 0.000 1.071 447 L CA 1.689 56.634 54.840 0.176 0.000 0.746 447 L CB -0.466 41.701 42.059 0.180 0.000 0.890 447 L HN 0.248 nan 8.230 nan 0.000 0.432 448 F N -0.693 119.302 119.950 0.076 0.000 2.095 448 F HA -0.279 4.878 4.527 1.050 0.000 0.298 448 F C 2.092 177.938 175.800 0.076 0.000 1.104 448 F CA 1.504 59.541 58.000 0.062 0.000 1.232 448 F CB -0.153 38.870 39.000 0.038 0.000 0.987 448 F HN -0.083 nan 8.300 nan 0.000 0.475 449 L N 0.499 121.809 121.223 0.146 0.000 1.973 449 L HA -0.179 4.792 4.340 1.052 0.000 0.208 449 L C 2.476 179.344 176.870 -0.003 0.000 1.073 449 L CA 1.663 56.537 54.840 0.056 0.000 0.746 449 L CB -1.518 40.677 42.059 0.227 0.000 0.891 449 L HN 0.242 nan 8.230 nan 0.000 0.433 450 L N -1.260 120.014 121.223 0.085 0.000 1.990 450 L HA -0.289 4.682 4.340 1.052 0.000 0.213 450 L C 2.533 179.444 176.870 0.068 0.000 1.072 450 L CA 1.087 55.991 54.840 0.107 0.000 0.755 450 L CB -0.718 41.426 42.059 0.142 0.000 0.889 450 L HN 0.285 nan 8.230 nan 0.000 0.432 451 L N -0.365 120.873 121.223 0.026 0.000 1.971 451 L HA -0.276 4.695 4.340 1.052 0.000 0.215 451 L C 2.698 179.541 176.870 -0.044 0.000 1.072 451 L CA 1.866 56.710 54.840 0.007 0.000 0.758 451 L CB -0.847 41.208 42.059 -0.006 0.000 0.889 451 L HN 0.289 nan 8.230 nan 0.000 0.433 452 C N -0.522 118.661 119.300 -0.195 0.000 2.336 452 C HA -0.349 4.742 4.460 1.052 0.000 0.272 452 C C 2.986 177.952 174.990 -0.039 0.000 1.160 452 C CA 1.289 60.172 59.018 -0.225 0.000 1.783 452 C CB -1.621 25.839 27.740 -0.466 0.000 2.050 452 C HN 0.792 nan 8.230 nan 0.000 0.443 453 A N 0.194 123.034 122.820 0.033 0.000 1.859 453 A HA -0.228 4.723 4.320 1.052 0.000 0.217 453 A C 2.123 179.875 177.584 0.281 0.000 1.198 453 A CA 2.124 54.268 52.037 0.178 0.000 0.629 453 A CB -0.904 18.208 19.000 0.185 0.000 0.830 453 A HN 0.744 nan 8.150 nan 0.000 0.446 454 I N -1.739 118.974 120.570 0.239 0.000 2.361 454 I HA -0.180 4.621 4.170 1.052 0.000 0.251 454 I C 1.839 178.183 176.117 0.378 0.000 1.133 454 I CA 1.666 63.165 61.300 0.331 0.000 1.413 454 I CB -0.226 37.903 38.000 0.215 0.000 1.073 454 I HN 0.199 nan 8.210 nan 0.000 0.424 455 L N 1.185 122.537 121.223 0.215 0.000 2.095 455 L HA -0.124 4.847 4.340 1.052 0.000 0.204 455 L C 2.712 179.722 176.870 0.234 0.000 1.080 455 L CA 1.864 56.809 54.840 0.175 0.000 0.759 455 L CB -1.598 40.419 42.059 -0.071 0.000 0.914 455 L HN 0.442 nan 8.230 nan 0.000 0.439 456 Q N -0.954 118.914 119.800 0.114 0.000 2.133 456 Q HA -0.252 4.719 4.340 1.052 0.000 0.208 456 Q C 1.741 177.627 176.000 -0.190 0.000 0.991 456 Q CA 1.986 57.762 55.803 -0.045 0.000 0.867 456 Q CB -0.046 28.599 28.738 -0.155 0.000 0.911 456 Q HN 0.576 nan 8.270 nan 0.000 0.417 457 H N -2.358 116.742 119.070 0.050 0.000 2.654 457 H HA 0.193 5.380 4.556 1.051 0.000 0.264 457 H C -0.303 174.740 175.328 -0.476 0.000 0.954 457 H CA 0.202 56.122 56.048 -0.213 0.000 1.199 457 H CB 0.566 30.174 29.762 -0.258 0.000 1.446 457 H HN 0.104 nan 8.280 nan 0.000 0.516 458 F N 0.618 120.702 119.950 0.223 0.000 2.576 458 F HA 0.284 5.441 4.527 1.051 0.000 0.313 458 F C 0.026 175.966 175.800 0.233 0.000 1.078 458 F CA -0.982 57.133 58.000 0.191 0.000 0.921 458 F CB 1.580 40.694 39.000 0.190 0.000 1.232 458 F HN -0.226 nan 8.300 nan 0.000 0.459 459 N N 0.849 119.757 118.700 0.346 0.000 2.492 459 N HA 0.608 5.980 4.740 1.052 0.000 0.289 459 N C -1.608 174.071 175.510 0.282 0.000 1.133 459 N CA -0.534 52.682 53.050 0.277 0.000 0.961 459 N CB 0.934 39.482 38.487 0.101 0.000 1.186 459 N HN 0.249 nan 8.380 nan 0.000 0.493 460 L N 1.696 123.060 121.223 0.234 0.000 2.289 460 L HA 0.410 5.381 4.340 1.052 0.000 0.285 460 L C 0.099 177.037 176.870 0.114 0.000 1.049 460 L CA -0.109 54.830 54.840 0.164 0.000 0.804 460 L CB 0.821 42.951 42.059 0.119 0.000 1.195 460 L HN 0.423 nan 8.230 nan 0.000 0.428 461 K N 5.503 125.963 120.400 0.099 0.000 2.425 461 K HA 0.476 5.427 4.320 1.052 0.000 0.259 461 K C -2.555 174.064 176.600 0.031 0.000 0.978 461 K CA -1.674 54.654 56.287 0.068 0.000 0.883 461 K CB 1.810 34.362 32.500 0.088 0.000 1.110 461 K HN 0.270 nan 8.250 nan 0.000 0.436 462 P HA 0.056 nan 4.420 nan 0.000 0.275 462 P C -0.012 177.283 177.300 -0.008 0.000 1.228 462 P CA -0.488 62.594 63.100 -0.029 0.000 0.786 462 P CB 0.852 32.513 31.700 -0.064 0.000 0.927 463 L N 1.749 122.967 121.223 -0.008 0.000 2.628 463 L HA 0.125 5.096 4.340 1.052 0.000 0.229 463 L C 0.797 177.663 176.870 -0.007 0.000 1.137 463 L CA 0.223 55.065 54.840 0.003 0.000 0.909 463 L CB -0.864 41.201 42.059 0.010 0.000 1.137 463 L HN 0.245 nan 8.230 nan 0.000 0.470 464 V N -5.980 113.920 119.914 -0.023 0.000 3.181 464 V HA 0.522 5.274 4.120 1.052 0.000 0.308 464 V C -0.319 175.753 176.094 -0.037 0.000 1.214 464 V CA -1.296 60.987 62.300 -0.028 0.000 1.053 464 V CB 2.254 34.055 31.823 -0.037 0.000 1.069 464 V HN -0.136 nan 8.190 nan 0.000 0.441 465 D N 1.966 122.346 120.400 -0.034 0.000 2.425 465 D HA 0.249 5.520 4.640 1.052 0.000 0.247 465 D C -1.739 174.525 176.300 -0.061 0.000 1.147 465 D CA -1.143 52.836 54.000 -0.035 0.000 0.879 465 D CB 2.096 42.882 40.800 -0.023 0.000 1.179 465 D HN 0.387 nan 8.370 nan 0.000 0.456 466 P HA -0.176 nan 4.420 nan 0.000 0.224 466 P C 0.945 178.176 177.300 -0.115 0.000 1.138 466 P CA 1.122 64.156 63.100 -0.110 0.000 0.780 466 P CB 0.161 31.814 31.700 -0.077 0.000 0.755 467 K N -0.675 119.684 120.400 -0.069 0.000 2.356 467 K HA -0.025 4.926 4.320 1.052 0.000 0.195 467 K C 0.365 176.934 176.600 -0.052 0.000 1.037 467 K CA 0.782 57.040 56.287 -0.048 0.000 1.014 467 K CB 0.190 32.678 32.500 -0.019 0.000 0.815 467 K HN -0.041 nan 8.250 nan 0.000 0.507 468 D N 0.688 121.051 120.400 -0.062 0.000 2.440 468 D HA 0.173 5.444 4.640 1.052 0.000 0.216 468 D C -0.207 176.048 176.300 -0.075 0.000 1.150 468 D CA -0.052 53.916 54.000 -0.053 0.000 0.832 468 D CB 0.553 41.330 40.800 -0.039 0.000 0.992 468 D HN 0.171 nan 8.370 nan 0.000 0.502 469 I N 1.348 121.850 120.570 -0.113 0.000 2.352 469 I HA 0.063 4.865 4.170 1.052 0.000 0.290 469 I C 0.163 176.205 176.117 -0.125 0.000 1.036 469 I CA -0.303 60.907 61.300 -0.149 0.000 1.336 469 I CB 0.973 38.837 38.000 -0.227 0.000 1.407 469 I HN -0.290 nan 8.210 nan 0.000 0.497 470 D N 6.664 127.006 120.400 -0.097 0.000 2.392 470 D HA 0.214 5.486 4.640 1.052 0.000 0.228 470 D C 0.322 176.591 176.300 -0.051 0.000 1.074 470 D CA -0.401 53.568 54.000 -0.052 0.000 0.838 470 D CB 1.561 42.342 40.800 -0.031 0.000 1.067 470 D HN 0.240 nan 8.370 nan 0.000 0.511 471 L N 2.156 123.387 121.223 0.012 0.000 2.554 471 L HA 0.134 5.105 4.340 1.052 0.000 0.226 471 L C 0.765 177.733 176.870 0.162 0.000 1.137 471 L CA 0.432 55.320 54.840 0.080 0.000 0.863 471 L CB -0.686 41.523 42.059 0.250 0.000 0.985 471 L HN 0.274 nan 8.230 nan 0.000 0.451 472 S N 1.115 116.879 115.700 0.106 0.000 2.558 472 S HA 0.059 5.160 4.470 1.052 0.000 0.293 472 S C -2.107 172.536 174.600 0.070 0.000 1.292 472 S CA -0.821 57.428 58.200 0.082 0.000 1.063 472 S CB -0.207 63.014 63.200 0.034 0.000 0.831 472 S HN 0.075 nan 8.310 nan 0.000 0.499 473 P HA 0.069 nan 4.420 nan 0.000 0.268 473 P C 0.827 178.100 177.300 -0.046 0.000 1.208 473 P CA -0.133 63.025 63.100 0.096 0.000 0.777 473 P CB 0.254 31.989 31.700 0.058 0.000 0.875 474 I N -2.220 118.268 120.570 -0.137 0.000 3.783 474 I HA 0.239 5.040 4.170 1.052 0.000 0.310 474 I C 0.218 175.947 176.117 -0.647 0.000 1.274 474 I CA 0.635 61.725 61.300 -0.351 0.000 1.294 474 I CB -0.207 37.556 38.000 -0.394 0.000 1.051 474 I HN 0.196 nan 8.210 nan 0.000 0.435 475 H N 1.614 120.634 119.070 -0.084 0.000 2.996 475 H HA 0.606 5.793 4.556 1.051 0.000 0.368 475 H C -1.242 174.009 175.328 -0.128 0.000 1.185 475 H CA -0.945 55.024 56.048 -0.132 0.000 1.160 475 H CB 2.656 32.275 29.762 -0.238 0.000 1.820 475 H HN 0.029 nan 8.280 nan 0.000 0.547 476 I N 1.839 122.424 120.570 0.026 0.000 2.517 476 I HA 0.435 5.236 4.170 1.052 0.000 0.280 476 I C 0.600 176.696 176.117 -0.036 0.000 1.061 476 I CA -0.105 61.173 61.300 -0.036 0.000 1.091 476 I CB 1.663 39.629 38.000 -0.057 0.000 1.205 476 I HN 0.747 nan 8.210 nan 0.000 0.459 477 G N 3.132 111.922 108.800 -0.016 0.000 2.825 477 G HA2 0.095 4.686 3.960 1.052 0.000 0.191 477 G HA3 0.095 4.686 3.960 1.052 0.000 0.191 477 G C 0.532 175.503 174.900 0.119 0.000 1.708 477 G CA 0.001 45.122 45.100 0.034 0.000 0.813 477 G HN 0.290 nan 8.290 nan 0.000 0.799 478 F N 2.283 122.252 119.950 0.032 0.000 2.045 478 F HA 0.081 5.246 4.527 1.063 0.000 0.297 478 F C 1.666 177.566 175.800 0.166 0.000 1.114 478 F CA 2.161 60.244 58.000 0.138 0.000 1.207 478 F CB -0.325 38.823 39.000 0.246 0.000 0.964 478 F HN 0.407 nan 8.300 nan 0.000 0.486 479 G N -2.644 106.293 108.800 0.229 0.000 3.042 479 G HA2 0.449 5.040 3.960 1.052 0.000 0.278 479 G HA3 0.449 5.040 3.960 1.052 0.000 0.278 479 G C -1.871 172.927 174.900 -0.170 0.000 1.371 479 G CA -0.395 44.714 45.100 0.016 0.000 1.009 479 G HN 0.144 nan 8.290 nan 0.000 0.523 480 C N 0.459 119.645 119.300 -0.189 0.000 2.293 480 C HA 0.596 5.688 4.460 1.052 0.000 0.323 480 C C -0.074 174.856 174.990 -0.099 0.000 1.240 480 C CA -0.379 58.544 59.018 -0.159 0.000 1.497 480 C CB -1.124 26.495 27.740 -0.200 0.000 2.171 480 C HN 0.434 nan 8.230 nan 0.000 0.465 481 I N 7.415 127.969 120.570 -0.027 0.000 2.354 481 I HA 0.336 5.137 4.170 1.052 0.000 0.292 481 I C -1.968 174.252 176.117 0.171 0.000 0.989 481 I CA -1.786 59.552 61.300 0.062 0.000 1.188 481 I CB 1.835 39.781 38.000 -0.089 0.000 1.342 481 I HN 0.389 nan 8.210 nan 0.000 0.457 482 P HA 0.197 nan 4.420 nan 0.000 0.271 482 P C -2.586 174.638 177.300 -0.128 0.000 1.216 482 P CA -1.567 61.368 63.100 -0.274 0.000 0.776 482 P CB -0.229 31.096 31.700 -0.626 0.000 0.881 483 P HA 0.048 nan 4.420 nan 0.000 0.265 483 P C 0.268 177.584 177.300 0.027 0.000 1.187 483 P CA 0.455 63.520 63.100 -0.059 0.000 0.766 483 P CB 0.303 31.961 31.700 -0.070 0.000 0.820 484 R N 2.573 123.076 120.500 0.006 0.000 2.590 484 R HA 0.302 5.273 4.340 1.052 0.000 0.274 484 R C -0.155 176.169 176.300 0.039 0.000 1.061 484 R CA 0.378 56.461 56.100 -0.029 0.000 1.081 484 R CB 0.036 30.312 30.300 -0.039 0.000 0.984 484 R HN 0.618 nan 8.270 nan 0.000 0.448 485 Y N -1.522 118.711 120.300 -0.111 0.000 2.624 485 Y HA 0.445 5.625 4.550 1.050 0.000 0.334 485 Y C -1.480 174.334 175.900 -0.143 0.000 1.155 485 Y CA -1.528 56.499 58.100 -0.123 0.000 1.046 485 Y CB 1.161 39.532 38.460 -0.148 0.000 1.316 485 Y HN 0.427 nan 8.280 nan 0.000 0.457 486 K N 3.037 123.418 120.400 -0.032 0.000 2.295 486 K HA 0.859 5.810 4.320 1.052 0.000 0.239 486 K C -1.432 175.137 176.600 -0.052 0.000 0.991 486 K CA -1.016 55.171 56.287 -0.166 0.000 0.845 486 K CB 2.416 34.841 32.500 -0.125 0.000 1.197 486 K HN 0.712 nan 8.250 nan 0.000 0.441 487 L N -2.487 118.581 121.223 -0.259 0.000 2.630 487 L HA 0.622 5.593 4.340 1.052 0.000 0.258 487 L C -1.265 175.544 176.870 -0.100 0.000 1.072 487 L CA -1.302 53.455 54.840 -0.138 0.000 0.885 487 L CB 0.314 42.338 42.059 -0.058 0.000 1.502 487 L HN 0.800 nan 8.230 nan 0.000 0.406 488 C N 0.828 120.178 119.300 0.083 0.000 2.411 488 C HA 0.851 5.942 4.460 1.052 0.000 0.330 488 C C 0.226 175.382 174.990 0.277 0.000 1.224 488 C CA -0.590 58.571 59.018 0.239 0.000 1.770 488 C CB 1.181 29.022 27.740 0.168 0.000 2.297 488 C HN 0.718 nan 8.230 nan 0.000 0.507 489 V N 3.599 123.736 119.914 0.371 0.000 2.378 489 V HA 0.643 5.394 4.120 1.052 0.000 0.288 489 V C -0.336 175.987 176.094 0.381 0.000 1.016 489 V CA -0.313 62.169 62.300 0.305 0.000 0.840 489 V CB 0.933 32.777 31.823 0.036 0.000 0.994 489 V HN 0.783 nan 8.190 nan 0.000 0.431 490 I N 2.730 123.525 120.570 0.376 0.000 2.330 490 I HA 0.681 5.482 4.170 1.052 0.000 0.289 490 I C -2.396 173.866 176.117 0.242 0.000 1.001 490 I CA -2.390 59.080 61.300 0.282 0.000 1.193 490 I CB 1.488 39.583 38.000 0.157 0.000 1.345 490 I HN 0.325 nan 8.210 nan 0.000 0.461 491 P HA -0.031 nan 4.420 nan 0.000 0.274 491 P C -0.239 176.956 177.300 -0.175 0.000 1.224 491 P CA 0.271 63.240 63.100 -0.218 0.000 0.803 491 P CB 0.381 32.011 31.700 -0.116 0.000 0.876 492 R N -0.667 119.685 120.500 -0.247 0.000 2.590 492 R HA 0.279 5.250 4.340 1.052 0.000 0.410 492 R C -0.228 175.997 176.300 -0.124 0.000 1.010 492 R CA -0.011 55.996 56.100 -0.155 0.000 1.155 492 R CB 0.345 30.551 30.300 -0.157 0.000 1.455 492 R HN 0.608 nan 8.270 nan 0.000 0.567 493 S N 0.000 115.631 115.700 -0.115 0.000 2.498 493 S HA 0.000 5.101 4.470 1.052 0.000 0.327 493 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 493 S CB 0.000 63.178 63.200 -0.038 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517