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 2x8x_1_X DATA FIRST_RESID 67 DATA SEQUENCE DEPKVLIAEV VVEGATPELE QLVYQVISTR PGSTTTRTQL QQDTNAIFAT DATA SEQUENCE GFFADVNAVP RDTPLGVRIT FVVRPYPVLR AVQVAGNQVL TQEKVNEIFA DATA SEQUENCE PQIGRTLNLR ELQAGIEKIN TFYRDNGYIL GQVVGTPQVD PDGVVTLQVA DATA SEQUENCE EGVVEQVTYR FLNKEGEPTK QRTRDFVISR EMDTQPGVVL NQKTVQADLR DATA SEQUENCE RLFELGLFED VQVALEPGQN PRRVNLILNI KERNT 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 67 D HA 0.000 nan 4.640 nan 0.000 0.175 67 D C 0.000 176.302 176.300 0.004 0.000 2.045 67 D CA 0.000 54.003 54.000 0.004 0.000 0.868 67 D CB 0.000 40.804 40.800 0.006 0.000 0.688 68 E N 1.161 121.362 120.200 0.002 0.000 2.281 68 E HA 0.704 5.054 4.350 -0.000 0.000 0.262 68 E C -2.053 174.548 176.600 0.000 0.000 0.933 68 E CA -1.547 54.854 56.400 0.002 0.000 0.809 68 E CB 1.050 30.750 29.700 0.001 0.000 1.242 68 E HN 0.149 nan 8.360 nan 0.000 0.418 69 P HA 0.503 nan 4.420 nan 0.000 0.289 69 P C -1.085 176.215 177.300 0.001 0.000 1.300 69 P CA -0.775 62.325 63.100 -0.000 0.000 0.828 69 P CB 1.527 33.226 31.700 -0.002 0.000 1.235 70 K N -0.244 120.157 120.400 0.001 0.000 2.259 70 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 70 K C -1.103 175.497 176.600 0.001 0.000 0.936 70 K CA -0.873 55.416 56.287 0.003 0.000 0.810 70 K CB 2.141 34.644 32.500 0.005 0.000 1.143 70 K HN 0.144 nan 8.250 nan 0.000 0.427 71 V N 3.039 122.954 119.914 0.002 0.000 2.656 71 V HA 0.326 4.446 4.120 -0.000 0.000 0.307 71 V C -0.906 175.190 176.094 0.003 0.000 1.051 71 V CA -1.095 61.205 62.300 -0.001 0.000 0.893 71 V CB 1.791 33.609 31.823 -0.007 0.000 0.999 71 V HN 0.586 nan 8.190 nan 0.000 0.426 72 L N 5.458 126.683 121.223 0.003 0.000 2.331 72 L HA 0.514 4.853 4.340 -0.000 0.000 0.278 72 L C -0.500 176.374 176.870 0.005 0.000 1.106 72 L CA 0.327 55.171 54.840 0.006 0.000 0.824 72 L CB 0.556 42.619 42.059 0.006 0.000 1.142 72 L HN 0.413 nan 8.230 nan 0.000 0.443 73 I N 5.338 125.915 120.570 0.012 0.000 2.353 73 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 73 I C 1.008 177.135 176.117 0.016 0.000 0.992 73 I CA -0.175 61.133 61.300 0.013 0.000 1.268 73 I CB 0.718 38.734 38.000 0.028 0.000 1.387 73 I HN 0.820 nan 8.210 nan 0.000 0.478 74 A N 5.743 128.570 122.820 0.012 0.000 1.956 74 A HA 0.126 4.446 4.320 -0.000 0.000 0.212 74 A C 0.599 178.195 177.584 0.021 0.000 1.188 74 A CA 0.499 52.544 52.037 0.013 0.000 0.675 74 A CB 0.191 19.195 19.000 0.006 0.000 0.845 74 A HN 0.795 nan 8.150 nan 0.000 0.455 75 E N -1.322 118.894 120.200 0.027 0.000 2.390 75 E HA 0.593 4.943 4.350 -0.000 0.000 0.277 75 E C -1.901 174.740 176.600 0.069 0.000 0.939 75 E CA -0.865 55.562 56.400 0.046 0.000 0.769 75 E CB 1.837 31.559 29.700 0.037 0.000 1.251 75 E HN -0.086 nan 8.360 nan 0.000 0.450 76 V N 1.857 121.848 119.914 0.127 0.000 2.531 76 V HA 0.474 4.594 4.120 -0.000 0.000 0.301 76 V C -0.727 175.516 176.094 0.249 0.000 1.034 76 V CA -0.822 61.598 62.300 0.201 0.000 0.865 76 V CB 1.506 33.518 31.823 0.315 0.000 0.995 76 V HN 0.586 nan 8.190 nan 0.000 0.424 77 V N 6.164 126.180 119.914 0.170 0.000 2.769 77 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 77 V C -0.785 175.363 176.094 0.091 0.000 1.061 77 V CA -0.360 62.037 62.300 0.161 0.000 0.931 77 V CB 2.448 34.326 31.823 0.091 0.000 1.010 77 V HN 0.606 nan 8.190 nan 0.000 0.433 78 V N 6.149 126.069 119.914 0.010 0.000 2.370 78 V HA 0.539 4.659 4.120 -0.000 0.000 0.283 78 V C -0.096 175.986 176.094 -0.020 0.000 1.023 78 V CA -0.457 61.795 62.300 -0.080 0.000 0.857 78 V CB 1.426 33.052 31.823 -0.328 0.000 0.985 78 V HN 0.963 nan 8.190 nan 0.000 0.443 79 E N 2.839 123.033 120.200 -0.009 0.000 2.183 79 E HA 0.612 4.962 4.350 -0.000 0.000 0.271 79 E C 0.769 177.368 176.600 -0.001 0.000 0.919 79 E CA 0.094 56.495 56.400 0.001 0.000 0.781 79 E CB 1.890 31.592 29.700 0.003 0.000 1.140 79 E HN 0.940 nan 8.360 nan 0.000 0.402 80 G N 1.685 110.493 108.800 0.014 0.000 2.179 80 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 80 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 80 G C 0.142 175.075 174.900 0.055 0.000 0.990 80 G CA -0.106 45.012 45.100 0.030 0.000 0.646 80 G HN 0.710 nan 8.290 nan 0.000 0.517 81 A N 0.457 123.307 122.820 0.049 0.000 2.295 81 A HA 0.877 5.197 4.320 -0.000 0.000 0.318 81 A C 0.775 178.382 177.584 0.039 0.000 1.134 81 A CA 0.768 52.852 52.037 0.078 0.000 0.827 81 A CB 0.666 19.713 19.000 0.080 0.000 1.136 81 A HN 1.489 nan 8.150 nan 0.000 0.493 82 T N -0.256 114.310 114.554 0.020 0.000 2.816 82 T HA 0.446 4.795 4.350 -0.000 0.000 0.282 82 T C -1.934 172.761 174.700 -0.007 0.000 0.993 82 T CA -1.237 60.862 62.100 -0.001 0.000 0.994 82 T CB 0.471 69.327 68.868 -0.019 0.000 1.025 82 T HN 0.339 nan 8.240 nan 0.000 0.529 83 P HA 0.014 nan 4.420 nan 0.000 0.215 83 P C 1.904 179.196 177.300 -0.014 0.000 1.157 83 P CA 1.898 65.000 63.100 0.003 0.000 0.863 83 P CB -0.498 31.205 31.700 0.005 0.000 0.787 84 E N 0.408 120.583 120.200 -0.042 0.000 2.108 84 E HA -0.229 4.121 4.350 -0.000 0.000 0.203 84 E C 2.049 178.581 176.600 -0.114 0.000 1.022 84 E CA 1.912 58.267 56.400 -0.075 0.000 0.823 84 E CB -1.771 27.870 29.700 -0.099 0.000 0.744 84 E HN 0.246 nan 8.360 nan 0.000 0.456 85 L N -0.598 120.543 121.223 -0.137 0.000 2.341 85 L HA 0.036 4.376 4.340 -0.000 0.000 0.214 85 L C 2.798 179.659 176.870 -0.016 0.000 1.115 85 L CA 1.177 55.925 54.840 -0.153 0.000 0.820 85 L CB 0.036 42.001 42.059 -0.157 0.000 0.944 85 L HN 0.485 nan 8.230 nan 0.000 0.452 86 E N 0.165 120.367 120.200 0.004 0.000 2.152 86 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 86 E C 2.037 178.684 176.600 0.079 0.000 0.983 86 E CA 0.863 57.273 56.400 0.016 0.000 0.818 86 E CB 0.231 29.960 29.700 0.050 0.000 0.758 86 E HN 0.452 nan 8.360 nan 0.000 0.467 87 Q N 0.401 120.264 119.800 0.105 0.000 2.124 87 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 87 Q C 2.168 178.232 176.000 0.107 0.000 0.977 87 Q CA 1.230 57.122 55.803 0.148 0.000 0.850 87 Q CB -0.180 28.605 28.738 0.079 0.000 0.901 87 Q HN 0.256 nan 8.270 nan 0.000 0.429 88 L N -0.238 121.011 121.223 0.044 0.000 2.012 88 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 88 L C 1.944 178.831 176.870 0.029 0.000 1.073 88 L CA 1.478 56.344 54.840 0.044 0.000 0.748 88 L CB -0.497 41.577 42.059 0.026 0.000 0.891 88 L HN 0.062 nan 8.230 nan 0.000 0.431 89 V N -0.990 118.902 119.914 -0.037 0.000 2.287 89 V HA -0.351 3.768 4.120 -0.000 0.000 0.248 89 V C 2.312 178.265 176.094 -0.234 0.000 1.053 89 V CA 2.131 64.305 62.300 -0.210 0.000 1.027 89 V CB -0.991 30.608 31.823 -0.374 0.000 0.646 89 V HN 0.449 nan 8.190 nan 0.000 0.447 90 Y N 0.219 120.474 120.300 -0.076 0.000 2.224 90 Y HA -0.253 4.297 4.550 -0.000 0.000 0.289 90 Y C 2.712 178.583 175.900 -0.050 0.000 1.146 90 Y CA 1.869 59.932 58.100 -0.061 0.000 1.182 90 Y CB -0.555 37.890 38.460 -0.025 0.000 0.983 90 Y HN 0.289 nan 8.280 nan 0.000 0.524 91 Q N 0.058 119.933 119.800 0.124 0.000 2.124 91 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 91 Q C 2.071 178.092 176.000 0.035 0.000 0.977 91 Q CA 2.157 58.004 55.803 0.072 0.000 0.850 91 Q CB -0.056 28.720 28.738 0.064 0.000 0.901 91 Q HN 0.455 nan 8.270 nan 0.000 0.429 92 V N -1.106 118.807 119.914 -0.001 0.000 3.354 92 V HA 0.188 4.307 4.120 -0.000 0.000 0.258 92 V C 1.200 177.259 176.094 -0.058 0.000 1.159 92 V CA 0.146 62.435 62.300 -0.017 0.000 1.125 92 V CB -0.719 31.102 31.823 -0.004 0.000 0.774 92 V HN 0.339 nan 8.190 nan 0.000 0.464 93 I N 0.142 120.645 120.570 -0.111 0.000 2.713 93 I HA 0.533 4.703 4.170 -0.000 0.000 0.300 93 I C 1.294 177.396 176.117 -0.025 0.000 1.009 93 I CA 0.337 61.553 61.300 -0.140 0.000 1.305 93 I CB 1.696 39.494 38.000 -0.337 0.000 1.430 93 I HN 0.125 nan 8.210 nan 0.000 0.546 94 S N 1.221 116.927 115.700 0.010 0.000 2.502 94 S HA 0.101 4.571 4.470 -0.000 0.000 0.215 94 S C 0.758 175.401 174.600 0.073 0.000 1.009 94 S CA -0.263 57.962 58.200 0.041 0.000 0.908 94 S CB -0.389 62.834 63.200 0.038 0.000 0.801 94 S HN 0.783 nan 8.310 nan 0.000 0.505 95 T N 4.541 119.162 114.554 0.113 0.000 2.799 95 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 95 T C -0.097 174.701 174.700 0.163 0.000 0.947 95 T CA -0.231 61.961 62.100 0.154 0.000 1.141 95 T CB 0.321 69.330 68.868 0.236 0.000 0.891 95 T HN 0.227 nan 8.240 nan 0.000 0.533 96 R N 3.052 123.622 120.500 0.117 0.000 2.854 96 R HA 0.464 4.804 4.340 -0.000 0.000 0.271 96 R C -3.012 173.335 176.300 0.078 0.000 0.996 96 R CA -2.862 53.299 56.100 0.101 0.000 0.961 96 R CB 0.428 30.765 30.300 0.062 0.000 1.182 96 R HN 0.293 nan 8.270 nan 0.000 0.479 97 P HA 0.090 nan 4.420 nan 0.000 0.267 97 P C 0.631 177.948 177.300 0.028 0.000 1.209 97 P CA 0.789 63.914 63.100 0.041 0.000 0.763 97 P CB 0.374 32.091 31.700 0.028 0.000 0.816 98 G N 1.773 110.588 108.800 0.024 0.000 2.194 98 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.236 98 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.236 98 G C 0.265 175.177 174.900 0.020 0.000 0.987 98 G CA 0.201 45.312 45.100 0.018 0.000 0.635 98 G HN 0.834 nan 8.290 nan 0.000 0.520 99 S N -0.118 115.599 115.700 0.029 0.000 2.617 99 S HA 0.736 5.206 4.470 -0.000 0.000 0.283 99 S C -0.031 174.585 174.600 0.027 0.000 1.189 99 S CA 0.479 58.697 58.200 0.030 0.000 1.036 99 S CB 2.101 65.325 63.200 0.041 0.000 1.014 99 S HN 0.532 nan 8.310 nan 0.000 0.522 100 T N 2.720 117.288 114.554 0.023 0.000 2.767 100 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 100 T C -0.034 174.681 174.700 0.024 0.000 0.963 100 T CA -0.278 61.834 62.100 0.019 0.000 1.019 100 T CB 1.183 70.060 68.868 0.015 0.000 0.923 100 T HN 0.780 nan 8.240 nan 0.000 0.468 101 T N 1.890 116.457 114.554 0.022 0.000 2.916 101 T HA 0.743 5.093 4.350 -0.000 0.000 0.292 101 T C -0.062 174.648 174.700 0.016 0.000 1.064 101 T CA -0.617 61.498 62.100 0.026 0.000 1.011 101 T CB 1.450 70.341 68.868 0.038 0.000 1.152 101 T HN 0.733 nan 8.240 nan 0.000 0.510 102 T N -0.609 113.956 114.554 0.018 0.000 2.938 102 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 102 T C 1.748 176.455 174.700 0.010 0.000 1.028 102 T CA 0.067 62.173 62.100 0.011 0.000 1.005 102 T CB 0.788 69.663 68.868 0.011 0.000 1.157 102 T HN 0.740 nan 8.240 nan 0.000 0.550 103 R N 0.497 120.998 120.500 0.003 0.000 2.094 103 R HA -0.101 4.238 4.340 -0.000 0.000 0.239 103 R C 2.527 178.834 176.300 0.011 0.000 1.137 103 R CA 2.950 59.050 56.100 0.000 0.000 0.943 103 R CB -2.388 27.909 30.300 -0.005 0.000 0.850 103 R HN 0.875 nan 8.270 nan 0.000 0.433 104 T N 1.032 115.594 114.554 0.013 0.000 2.665 104 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 104 T C 2.199 176.916 174.700 0.029 0.000 1.035 104 T CA 1.911 64.021 62.100 0.018 0.000 1.151 104 T CB -0.327 68.549 68.868 0.015 0.000 0.862 104 T HN 0.720 nan 8.240 nan 0.000 0.438 105 Q N 0.222 120.042 119.800 0.035 0.000 2.167 105 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 105 Q C 2.398 178.445 176.000 0.078 0.000 0.970 105 Q CA 0.955 56.788 55.803 0.050 0.000 0.855 105 Q CB -0.345 28.422 28.738 0.048 0.000 0.911 105 Q HN 0.474 nan 8.270 nan 0.000 0.438 106 L N 0.107 121.377 121.223 0.078 0.000 2.027 106 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 106 L C 2.574 179.524 176.870 0.134 0.000 1.074 106 L CA 1.014 55.927 54.840 0.122 0.000 0.745 106 L CB -0.376 41.704 42.059 0.037 0.000 0.898 106 L HN 0.243 nan 8.230 nan 0.000 0.433 107 Q N 0.598 120.441 119.800 0.071 0.000 2.077 107 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 107 Q C 2.139 178.173 176.000 0.057 0.000 0.989 107 Q CA 1.996 57.831 55.803 0.053 0.000 0.853 107 Q CB -0.255 28.497 28.738 0.023 0.000 0.907 107 Q HN 0.459 nan 8.270 nan 0.000 0.418 108 Q N -0.183 119.648 119.800 0.052 0.000 2.096 108 Q HA -0.172 4.167 4.340 -0.000 0.000 0.204 108 Q C 1.777 177.804 176.000 0.045 0.000 0.982 108 Q CA 1.441 57.271 55.803 0.045 0.000 0.850 108 Q CB -0.116 28.645 28.738 0.038 0.000 0.901 108 Q HN 0.470 nan 8.270 nan 0.000 0.422 109 D N -0.143 120.296 120.400 0.065 0.000 2.123 109 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 109 D C 2.158 178.437 176.300 -0.035 0.000 0.992 109 D CA 2.009 56.011 54.000 0.004 0.000 0.833 109 D CB -0.426 40.404 40.800 0.050 0.000 0.954 109 D HN 0.434 nan 8.370 nan 0.000 0.455 110 T N -1.402 113.207 114.554 0.093 0.000 2.821 110 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 110 T C 1.677 176.423 174.700 0.076 0.000 1.046 110 T CA 1.295 63.444 62.100 0.082 0.000 1.139 110 T CB -0.557 68.385 68.868 0.123 0.000 0.871 110 T HN 0.167 nan 8.240 nan 0.000 0.454 111 N N 1.928 120.668 118.700 0.066 0.000 2.069 111 N HA -0.036 4.704 4.740 -0.000 0.000 0.191 111 N C 2.377 177.960 175.510 0.121 0.000 1.031 111 N CA 1.093 54.197 53.050 0.090 0.000 0.852 111 N CB -0.398 38.123 38.487 0.057 0.000 1.018 111 N HN 0.555 nan 8.380 nan 0.000 0.423 112 A N 1.281 124.138 122.820 0.062 0.000 1.902 112 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 112 A C 2.141 179.760 177.584 0.059 0.000 1.181 112 A CA 1.124 53.191 52.037 0.049 0.000 0.623 112 A CB -0.656 18.347 19.000 0.004 0.000 0.818 112 A HN 0.210 nan 8.150 nan 0.000 0.443 113 I N -2.285 118.289 120.570 0.005 0.000 2.252 113 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 113 I C 2.315 178.538 176.117 0.177 0.000 1.102 113 I CA 1.373 62.667 61.300 -0.009 0.000 1.385 113 I CB -0.326 37.519 38.000 -0.258 0.000 1.064 113 I HN 0.394 nan 8.210 nan 0.000 0.414 114 F N 1.690 121.676 119.950 0.060 0.000 2.171 114 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 114 F C 2.478 178.369 175.800 0.152 0.000 1.090 114 F CA 1.342 59.427 58.000 0.141 0.000 1.293 114 F CB -0.187 38.861 39.000 0.080 0.000 1.013 114 F HN -0.002 nan 8.300 nan 0.000 0.486 115 A N -0.581 122.382 122.820 0.238 0.000 2.178 115 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 115 A C 2.094 179.711 177.584 0.055 0.000 1.157 115 A CA 1.777 53.897 52.037 0.137 0.000 0.689 115 A CB -1.498 17.575 19.000 0.121 0.000 0.787 115 A HN 0.521 nan 8.150 nan 0.000 0.465 116 T N -4.303 110.306 114.554 0.091 0.000 2.995 116 T HA 0.293 4.642 4.350 -0.000 0.000 0.269 116 T C 1.633 176.233 174.700 -0.167 0.000 1.091 116 T CA 1.295 63.443 62.100 0.081 0.000 1.128 116 T CB -0.277 68.789 68.868 0.330 0.000 0.891 116 T HN 1.624 nan 8.240 nan 0.000 0.492 117 G N 0.405 109.082 108.800 -0.204 0.000 2.175 117 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 117 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 117 G C 0.458 175.138 174.900 -0.367 0.000 0.982 117 G CA 0.121 45.023 45.100 -0.331 0.000 0.641 117 G HN 0.533 nan 8.290 nan 0.000 0.527 118 F N -0.014 119.748 119.950 -0.313 0.000 2.776 118 F HA 0.514 5.041 4.527 -0.000 0.000 0.300 118 F C 0.687 175.934 175.800 -0.923 0.000 1.116 118 F CA -0.119 57.524 58.000 -0.595 0.000 1.375 118 F CB 0.202 38.579 39.000 -1.040 0.000 1.109 118 F HN 0.083 nan 8.300 nan 0.000 0.585 119 F N -1.110 118.651 119.950 -0.315 0.000 2.493 119 F HA 0.547 5.074 4.527 -0.000 0.000 0.329 119 F C 0.878 176.135 175.800 -0.906 0.000 1.126 119 F CA -1.232 56.447 58.000 -0.535 0.000 0.937 119 F CB 1.265 40.138 39.000 -0.212 0.000 1.146 119 F HN -0.189 nan 8.300 nan 0.000 0.442 120 A N 0.752 123.102 122.820 -0.783 0.000 2.066 120 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 120 A C 0.138 177.816 177.584 0.156 0.000 1.157 120 A CA 1.347 53.139 52.037 -0.409 0.000 0.670 120 A CB -0.212 18.640 19.000 -0.246 0.000 0.804 120 A HN 0.666 nan 8.150 nan 0.000 0.453 121 D N -2.063 118.448 120.400 0.185 0.000 2.769 121 D HA 0.468 5.108 4.640 -0.000 0.000 0.219 121 D C -1.865 174.536 176.300 0.169 0.000 1.245 121 D CA -0.132 53.989 54.000 0.202 0.000 0.801 121 D CB 2.071 42.929 40.800 0.096 0.000 1.598 121 D HN -0.062 nan 8.370 nan 0.000 0.485 122 V N 3.784 123.785 119.914 0.145 0.000 2.668 122 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 122 V C -0.445 175.680 176.094 0.052 0.000 1.071 122 V CA -0.855 61.487 62.300 0.072 0.000 0.894 122 V CB 1.953 33.839 31.823 0.104 0.000 1.008 122 V HN 0.503 nan 8.190 nan 0.000 0.425 123 N N 2.291 121.017 118.700 0.044 0.000 2.225 123 N HA 0.745 5.485 4.740 -0.000 0.000 0.298 123 N C -0.732 174.788 175.510 0.017 0.000 1.076 123 N CA -0.458 52.607 53.050 0.024 0.000 0.792 123 N CB 2.886 41.368 38.487 -0.008 0.000 1.498 123 N HN 0.792 nan 8.380 nan 0.000 0.474 124 A N 1.608 124.400 122.820 -0.046 0.000 2.276 124 A HA 0.595 4.915 4.320 -0.000 0.000 0.316 124 A C -0.494 176.941 177.584 -0.248 0.000 1.229 124 A CA -0.462 51.399 52.037 -0.293 0.000 0.851 124 A CB 0.570 19.398 19.000 -0.286 0.000 1.165 124 A HN 0.378 nan 8.150 nan 0.000 0.513 125 V N 5.703 125.444 119.914 -0.289 0.000 2.443 125 V HA 0.450 4.569 4.120 -0.000 0.000 0.293 125 V C -2.464 173.518 176.094 -0.186 0.000 1.021 125 V CA -1.368 60.824 62.300 -0.180 0.000 0.848 125 V CB 2.062 33.813 31.823 -0.120 0.000 0.998 125 V HN 0.854 nan 8.190 nan 0.000 0.424 126 P HA 0.652 nan 4.420 nan 0.000 0.297 126 P C -0.543 176.712 177.300 -0.076 0.000 1.319 126 P CA -0.145 62.887 63.100 -0.113 0.000 0.810 126 P CB 1.342 32.985 31.700 -0.094 0.000 0.947 127 R N 1.757 122.218 120.500 -0.064 0.000 2.854 127 R HA 0.555 4.895 4.340 -0.000 0.000 0.271 127 R C -0.816 175.464 176.300 -0.034 0.000 0.994 127 R CA -0.696 55.377 56.100 -0.044 0.000 0.945 127 R CB 0.220 30.497 30.300 -0.039 0.000 1.194 127 R HN 0.405 nan 8.270 nan 0.000 0.476 128 D N 1.563 121.947 120.400 -0.025 0.000 2.280 128 D HA 0.385 5.025 4.640 -0.000 0.000 0.243 128 D C 0.307 176.598 176.300 -0.015 0.000 1.129 128 D CA 0.410 54.398 54.000 -0.019 0.000 0.848 128 D CB 1.776 42.567 40.800 -0.016 0.000 1.107 128 D HN 0.725 nan 8.370 nan 0.000 0.471 129 T N -0.938 113.609 114.554 -0.012 0.000 2.927 129 T HA 0.506 4.856 4.350 -0.000 0.000 0.286 129 T C -1.732 172.965 174.700 -0.006 0.000 1.040 129 T CA -1.484 60.611 62.100 -0.008 0.000 1.010 129 T CB 1.841 70.705 68.868 -0.006 0.000 1.177 129 T HN -0.035 nan 8.240 nan 0.000 0.546 130 P HA 0.007 nan 4.420 nan 0.000 0.217 130 P C 1.790 179.089 177.300 -0.002 0.000 1.150 130 P CA 0.848 63.947 63.100 -0.003 0.000 0.832 130 P CB -0.067 31.632 31.700 -0.002 0.000 0.787 131 L N -1.843 119.380 121.223 -0.001 0.000 2.131 131 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 131 L C 1.672 178.542 176.870 -0.001 0.000 1.092 131 L CA 1.517 56.357 54.840 0.000 0.000 0.759 131 L CB -0.882 41.178 42.059 0.002 0.000 0.903 131 L HN 0.233 nan 8.230 nan 0.000 0.435 132 G N -1.457 107.341 108.800 -0.003 0.000 2.233 132 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.162 132 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.162 132 G C -1.056 173.840 174.900 -0.008 0.000 1.327 132 G CA -0.411 44.686 45.100 -0.004 0.000 1.187 132 G HN -0.236 nan 8.290 nan 0.000 0.479 133 V N 1.979 121.887 119.914 -0.009 0.000 2.488 133 V HA 0.641 4.761 4.120 -0.000 0.000 0.277 133 V C 1.123 177.207 176.094 -0.017 0.000 1.046 133 V CA 0.528 62.818 62.300 -0.017 0.000 0.986 133 V CB 0.365 32.175 31.823 -0.021 0.000 0.989 133 V HN 1.263 nan 8.190 nan 0.000 0.475 134 R N 5.314 125.798 120.500 -0.026 0.000 2.297 134 R HA 0.660 5.000 4.340 -0.000 0.000 0.308 134 R C -0.609 175.649 176.300 -0.069 0.000 1.029 134 R CA -0.550 55.533 56.100 -0.029 0.000 0.929 134 R CB 0.652 30.937 30.300 -0.025 0.000 1.046 134 R HN 0.634 nan 8.270 nan 0.000 0.461 135 I N 2.884 123.404 120.570 -0.083 0.000 2.315 135 I HA 0.304 4.473 4.170 -0.000 0.000 0.291 135 I C -0.006 175.977 176.117 -0.224 0.000 1.006 135 I CA -0.562 60.609 61.300 -0.215 0.000 1.265 135 I CB 1.454 39.271 38.000 -0.305 0.000 1.387 135 I HN 0.602 nan 8.210 nan 0.000 0.475 136 T N 7.245 121.638 114.554 -0.268 0.000 2.743 136 T HA 0.440 4.790 4.350 -0.000 0.000 0.292 136 T C -0.181 174.321 174.700 -0.331 0.000 0.972 136 T CA -0.206 61.779 62.100 -0.193 0.000 0.967 136 T CB 0.227 69.035 68.868 -0.100 0.000 0.926 136 T HN 0.108 nan 8.240 nan 0.000 0.459 137 F N 2.944 122.839 119.950 -0.093 0.000 2.404 137 F HA 0.341 4.868 4.527 -0.000 0.000 0.359 137 F C 0.407 176.128 175.800 -0.132 0.000 1.134 137 F CA -0.764 57.160 58.000 -0.127 0.000 1.160 137 F CB 0.617 39.507 39.000 -0.184 0.000 1.186 137 F HN 0.215 nan 8.300 nan 0.000 0.526 138 V N 5.413 125.347 119.914 0.033 0.000 2.406 138 V HA 0.388 4.508 4.120 -0.000 0.000 0.272 138 V C -0.056 176.028 176.094 -0.017 0.000 1.043 138 V CA -0.625 61.675 62.300 -0.001 0.000 0.915 138 V CB 1.335 33.152 31.823 -0.011 0.000 0.988 138 V HN 0.431 nan 8.190 nan 0.000 0.466 139 V N 5.681 125.567 119.914 -0.046 0.000 2.735 139 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 139 V C -0.148 175.970 176.094 0.041 0.000 1.061 139 V CA -0.825 61.419 62.300 -0.094 0.000 0.913 139 V CB 2.330 33.974 31.823 -0.299 0.000 1.005 139 V HN 0.901 nan 8.190 nan 0.000 0.428 140 R N 5.185 125.752 120.500 0.112 0.000 2.472 140 R HA 0.451 4.790 4.340 -0.000 0.000 0.294 140 R C -2.862 173.507 176.300 0.116 0.000 1.243 140 R CA -1.629 54.528 56.100 0.096 0.000 1.023 140 R CB 1.965 32.294 30.300 0.049 0.000 1.157 140 R HN 0.438 nan 8.270 nan 0.000 0.530 141 P HA 0.022 nan 4.420 nan 0.000 0.272 141 P C -0.848 176.381 177.300 -0.118 0.000 1.230 141 P CA -0.064 63.026 63.100 -0.016 0.000 0.788 141 P CB 0.411 32.110 31.700 -0.001 0.000 0.949 142 Y N 0.850 121.134 120.300 -0.026 0.000 2.426 142 Y HA 0.164 4.714 4.550 -0.000 0.000 0.344 142 Y C -1.401 174.493 175.900 -0.011 0.000 1.256 142 Y CA -1.483 56.607 58.100 -0.018 0.000 1.451 142 Y CB -1.332 37.098 38.460 -0.051 0.000 1.342 142 Y HN 0.350 nan 8.280 nan 0.000 0.600 143 P HA 0.036 nan 4.420 nan 0.000 0.272 143 P C -0.773 176.568 177.300 0.068 0.000 1.240 143 P CA -0.393 62.757 63.100 0.083 0.000 0.791 143 P CB 0.442 32.180 31.700 0.063 0.000 0.978 144 V N 2.124 122.063 119.914 0.041 0.000 2.599 144 V HA -0.089 4.031 4.120 -0.000 0.000 0.300 144 V C 0.828 176.933 176.094 0.019 0.000 1.034 144 V CA 0.096 62.413 62.300 0.030 0.000 1.115 144 V CB 0.001 31.834 31.823 0.018 0.000 0.934 144 V HN 0.361 nan 8.190 nan 0.000 0.485 145 L N 7.592 128.825 121.223 0.015 0.000 2.418 145 L HA 0.298 4.638 4.340 -0.000 0.000 0.274 145 L C 1.172 178.037 176.870 -0.009 0.000 1.135 145 L CA 0.676 55.512 54.840 -0.007 0.000 0.870 145 L CB 0.394 42.447 42.059 -0.010 0.000 1.154 145 L HN 0.514 nan 8.230 nan 0.000 0.462 146 R N 4.082 124.569 120.500 -0.021 0.000 2.279 146 R HA 0.567 4.907 4.340 -0.000 0.000 0.195 146 R C -0.252 176.031 176.300 -0.028 0.000 0.905 146 R CA 0.561 56.651 56.100 -0.018 0.000 1.044 146 R CB 0.064 30.355 30.300 -0.015 0.000 1.056 146 R HN 0.669 nan 8.270 nan 0.000 0.535 147 A N 0.025 122.814 122.820 -0.052 0.000 2.599 147 A HA 0.564 4.884 4.320 -0.000 0.000 0.294 147 A C -1.520 175.987 177.584 -0.128 0.000 1.055 147 A CA -0.545 51.452 52.037 -0.067 0.000 0.683 147 A CB 1.502 20.471 19.000 -0.052 0.000 1.278 147 A HN -0.116 nan 8.150 nan 0.000 0.412 148 V N 2.296 122.112 119.914 -0.163 0.000 2.531 148 V HA 0.646 4.766 4.120 -0.000 0.000 0.301 148 V C -0.299 175.684 176.094 -0.184 0.000 1.034 148 V CA -0.403 61.723 62.300 -0.290 0.000 0.865 148 V CB 1.527 32.960 31.823 -0.650 0.000 0.995 148 V HN 1.070 nan 8.190 nan 0.000 0.424 149 Q N 3.408 123.115 119.800 -0.155 0.000 2.413 149 Q HA 0.902 5.242 4.340 -0.000 0.000 0.276 149 Q C -1.593 174.356 176.000 -0.085 0.000 1.099 149 Q CA -0.876 54.871 55.803 -0.093 0.000 0.814 149 Q CB 2.991 31.689 28.738 -0.068 0.000 1.379 149 Q HN 0.492 nan 8.270 nan 0.000 0.436 150 V N 0.115 119.999 119.914 -0.050 0.000 2.823 150 V HA 0.893 5.013 4.120 -0.000 0.000 0.312 150 V C -1.433 174.652 176.094 -0.016 0.000 1.072 150 V CA -0.501 61.781 62.300 -0.029 0.000 0.937 150 V CB 1.854 33.674 31.823 -0.006 0.000 1.013 150 V HN 1.030 nan 8.190 nan 0.000 0.430 151 A N 3.787 126.602 122.820 -0.009 0.000 2.337 151 A HA 0.799 5.119 4.320 -0.000 0.000 0.329 151 A C 0.891 178.478 177.584 0.006 0.000 1.146 151 A CA 0.106 52.141 52.037 -0.004 0.000 0.800 151 A CB 1.267 20.262 19.000 -0.009 0.000 1.220 151 A HN 2.547 nan 8.150 nan 0.000 0.472 152 G N 1.547 110.350 108.800 0.005 0.000 2.157 152 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 152 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 152 G C 0.008 174.916 174.900 0.015 0.000 0.982 152 G CA 0.107 45.210 45.100 0.004 0.000 0.650 152 G HN 1.367 nan 8.290 nan 0.000 0.527 153 N N -0.161 118.556 118.700 0.027 0.000 2.515 153 N HA 0.613 5.352 4.740 -0.000 0.000 0.279 153 N C 0.493 176.020 175.510 0.027 0.000 1.164 153 N CA 0.095 53.176 53.050 0.051 0.000 0.982 153 N CB 1.721 40.237 38.487 0.048 0.000 1.170 153 N HN 0.381 nan 8.380 nan 0.000 0.474 154 Q N 0.113 119.933 119.800 0.034 0.000 2.170 154 Q HA 0.102 4.442 4.340 -0.000 0.000 0.165 154 Q C 1.685 177.694 176.000 0.016 0.000 0.599 154 Q CA 0.346 56.157 55.803 0.012 0.000 0.844 154 Q CB -0.179 28.556 28.738 -0.005 0.000 1.139 154 Q HN 0.499 nan 8.270 nan 0.000 0.388 155 V N -0.339 119.577 119.914 0.005 0.000 2.809 155 V HA 0.124 4.244 4.120 -0.000 0.000 0.256 155 V C 0.803 176.974 176.094 0.128 0.000 1.080 155 V CA 0.382 62.692 62.300 0.017 0.000 1.102 155 V CB -0.396 31.265 31.823 -0.270 0.000 0.705 155 V HN 0.211 nan 8.190 nan 0.000 0.475 156 L N 3.631 124.919 121.223 0.108 0.000 2.315 156 L HA 0.517 4.856 4.340 -0.000 0.000 0.283 156 L C 0.512 177.309 176.870 -0.121 0.000 1.089 156 L CA 0.460 55.209 54.840 -0.151 0.000 0.833 156 L CB 0.631 42.598 42.059 -0.154 0.000 1.170 156 L HN 0.524 nan 8.230 nan 0.000 0.442 157 T N 0.802 115.249 114.554 -0.179 0.000 2.922 157 T HA 0.219 4.569 4.350 -0.000 0.000 0.285 157 T C 0.795 175.433 174.700 -0.103 0.000 1.005 157 T CA -0.434 61.605 62.100 -0.101 0.000 1.061 157 T CB 1.407 70.226 68.868 -0.081 0.000 1.007 157 T HN 0.652 nan 8.240 nan 0.000 0.502 158 Q N 0.848 120.613 119.800 -0.060 0.000 2.152 158 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 158 Q C 1.806 177.776 176.000 -0.050 0.000 0.985 158 Q CA 2.083 57.858 55.803 -0.047 0.000 0.863 158 Q CB -0.511 28.207 28.738 -0.032 0.000 0.904 158 Q HN 0.875 nan 8.270 nan 0.000 0.422 159 E N -0.280 119.887 120.200 -0.056 0.000 2.110 159 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 159 E C 1.679 178.233 176.600 -0.077 0.000 0.988 159 E CA 1.351 57.719 56.400 -0.053 0.000 0.804 159 E CB -0.182 29.491 29.700 -0.046 0.000 0.745 159 E HN 0.192 nan 8.360 nan 0.000 0.458 160 K N 0.432 120.752 120.400 -0.133 0.000 2.057 160 K HA -0.062 4.257 4.320 -0.000 0.000 0.206 160 K C 1.829 178.335 176.600 -0.157 0.000 1.050 160 K CA 0.864 57.030 56.287 -0.202 0.000 0.935 160 K CB -0.518 31.744 32.500 -0.397 0.000 0.715 160 K HN 0.022 nan 8.250 nan 0.000 0.439 161 V N 1.586 121.439 119.914 -0.102 0.000 2.332 161 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 161 V C 1.774 177.950 176.094 0.137 0.000 1.055 161 V CA 2.366 64.696 62.300 0.050 0.000 1.038 161 V CB -0.721 31.133 31.823 0.052 0.000 0.651 161 V HN 0.458 nan 8.190 nan 0.000 0.450 162 N N -0.338 118.390 118.700 0.046 0.000 2.120 162 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 162 N C 1.975 177.508 175.510 0.038 0.000 1.024 162 N CA 1.316 54.397 53.050 0.051 0.000 0.852 162 N CB -0.156 38.336 38.487 0.008 0.000 1.003 162 N HN 0.649 nan 8.380 nan 0.000 0.424 163 E N 1.555 121.747 120.200 -0.014 0.000 2.051 163 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 163 E C 1.948 178.503 176.600 -0.075 0.000 0.991 163 E CA 0.927 57.302 56.400 -0.042 0.000 0.799 163 E CB -0.066 29.596 29.700 -0.063 0.000 0.748 163 E HN 0.327 nan 8.360 nan 0.000 0.449 164 I N -0.038 120.453 120.570 -0.130 0.000 2.194 164 I HA -0.276 3.893 4.170 -0.000 0.000 0.246 164 I C 1.756 177.643 176.117 -0.382 0.000 1.093 164 I CA 1.381 62.498 61.300 -0.305 0.000 1.355 164 I CB -0.193 37.527 38.000 -0.467 0.000 1.046 164 I HN 0.149 nan 8.210 nan 0.000 0.413 165 F N -0.149 119.765 119.950 -0.061 0.000 2.746 165 F HA 0.240 4.767 4.527 -0.000 0.000 0.297 165 F C 2.333 178.108 175.800 -0.042 0.000 1.113 165 F CA 0.432 58.401 58.000 -0.052 0.000 1.367 165 F CB -0.458 38.508 39.000 -0.056 0.000 1.111 165 F HN -0.083 nan 8.300 nan 0.000 0.590 166 A N 1.307 124.175 122.820 0.080 0.000 1.954 166 A HA -0.232 4.087 4.320 -0.000 0.000 0.222 166 A C -0.194 177.408 177.584 0.031 0.000 1.199 166 A CA 2.063 54.125 52.037 0.042 0.000 0.657 166 A CB -1.954 17.052 19.000 0.011 0.000 0.823 166 A HN 0.228 nan 8.150 nan 0.000 0.463 167 P HA -0.090 nan 4.420 nan 0.000 0.226 167 P C 1.187 178.504 177.300 0.028 0.000 1.153 167 P CA 1.118 64.223 63.100 0.009 0.000 0.777 167 P CB 0.006 31.698 31.700 -0.013 0.000 0.794 168 Q N -1.313 118.519 119.800 0.054 0.000 2.408 168 Q HA 0.129 4.469 4.340 -0.000 0.000 0.205 168 Q C 0.522 176.556 176.000 0.056 0.000 0.919 168 Q CA -0.074 55.769 55.803 0.066 0.000 0.932 168 Q CB 0.101 28.905 28.738 0.110 0.000 1.058 168 Q HN 0.297 nan 8.270 nan 0.000 0.517 169 I N 0.469 121.069 120.570 0.049 0.000 2.496 169 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 169 I C 1.056 177.187 176.117 0.023 0.000 1.080 169 I CA 0.779 62.098 61.300 0.032 0.000 1.404 169 I CB 0.952 38.969 38.000 0.028 0.000 1.403 169 I HN 0.359 nan 8.210 nan 0.000 0.539 170 G N 4.893 113.703 108.800 0.018 0.000 2.176 170 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.232 170 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.232 170 G C 0.164 175.075 174.900 0.018 0.000 0.986 170 G CA -0.375 44.734 45.100 0.015 0.000 0.643 170 G HN 0.603 nan 8.290 nan 0.000 0.522 171 R N -0.402 120.115 120.500 0.029 0.000 2.888 171 R HA 0.670 5.010 4.340 -0.000 0.000 0.264 171 R C -0.388 175.943 176.300 0.053 0.000 1.045 171 R CA -0.623 55.497 56.100 0.034 0.000 0.962 171 R CB 0.414 30.741 30.300 0.047 0.000 1.210 171 R HN 0.051 nan 8.270 nan 0.000 0.479 172 T N 2.133 116.721 114.554 0.056 0.000 2.933 172 T HA -0.003 4.347 4.350 -0.000 0.000 0.306 172 T C 0.186 174.978 174.700 0.155 0.000 1.045 172 T CA 0.039 62.194 62.100 0.091 0.000 1.143 172 T CB 0.095 69.003 68.868 0.066 0.000 1.003 172 T HN 0.308 nan 8.240 nan 0.000 0.540 173 L N 4.093 125.383 121.223 0.112 0.000 2.453 173 L HA 0.307 4.646 4.340 -0.000 0.000 0.272 173 L C 0.316 177.194 176.870 0.014 0.000 1.182 173 L CA 0.145 55.002 54.840 0.029 0.000 0.858 173 L CB 0.413 42.440 42.059 -0.052 0.000 1.120 173 L HN 0.547 nan 8.230 nan 0.000 0.474 174 N N 4.824 123.440 118.700 -0.140 0.000 2.407 174 N HA 0.202 4.941 4.740 -0.000 0.000 0.277 174 N C 0.536 175.855 175.510 -0.319 0.000 0.995 174 N CA -0.472 52.352 53.050 -0.378 0.000 0.903 174 N CB 1.366 39.444 38.487 -0.682 0.000 1.218 174 N HN 0.851 nan 8.380 nan 0.000 0.487 175 L N 3.120 124.135 121.223 -0.346 0.000 2.201 175 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 175 L C 2.215 178.975 176.870 -0.184 0.000 1.105 175 L CA 0.837 55.504 54.840 -0.288 0.000 0.775 175 L CB -0.032 41.850 42.059 -0.295 0.000 0.913 175 L HN 0.488 nan 8.230 nan 0.000 0.440 176 R N 0.220 120.600 120.500 -0.199 0.000 2.066 176 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 176 R C 2.073 178.307 176.300 -0.111 0.000 1.131 176 R CA 1.368 57.385 56.100 -0.138 0.000 0.955 176 R CB -0.286 29.924 30.300 -0.150 0.000 0.851 176 R HN 0.449 nan 8.270 nan 0.000 0.432 177 E N 0.853 120.971 120.200 -0.136 0.000 2.077 177 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 177 E C 2.000 178.594 176.600 -0.009 0.000 0.989 177 E CA 0.868 57.222 56.400 -0.077 0.000 0.800 177 E CB -0.156 29.500 29.700 -0.075 0.000 0.746 177 E HN 0.106 nan 8.360 nan 0.000 0.452 178 L N 1.292 122.513 121.223 -0.004 0.000 2.042 178 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 178 L C 2.463 179.399 176.870 0.109 0.000 1.076 178 L CA 1.797 56.699 54.840 0.104 0.000 0.749 178 L CB -0.285 41.755 42.059 -0.031 0.000 0.893 178 L HN 0.029 nan 8.230 nan 0.000 0.432 179 Q N -0.493 119.316 119.800 0.015 0.000 2.124 179 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 179 Q C 2.135 178.141 176.000 0.010 0.000 0.977 179 Q CA 1.882 57.694 55.803 0.016 0.000 0.850 179 Q CB -0.415 28.316 28.738 -0.012 0.000 0.901 179 Q HN 0.591 nan 8.270 nan 0.000 0.429 180 A N -0.365 122.445 122.820 -0.017 0.000 1.902 180 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 180 A C 2.282 179.810 177.584 -0.092 0.000 1.181 180 A CA 1.648 53.657 52.037 -0.046 0.000 0.623 180 A CB -1.348 17.616 19.000 -0.059 0.000 0.818 180 A HN 0.537 nan 8.150 nan 0.000 0.443 181 G N -0.090 108.632 108.800 -0.130 0.000 2.422 181 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.218 181 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.218 181 G C 1.510 176.316 174.900 -0.155 0.000 1.146 181 G CA 1.059 45.911 45.100 -0.413 0.000 0.769 181 G HN 0.483 nan 8.290 nan 0.000 0.547 182 I N 0.576 121.213 120.570 0.112 0.000 2.286 182 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 182 I C 2.626 178.783 176.117 0.066 0.000 1.115 182 I CA 0.928 62.315 61.300 0.146 0.000 1.392 182 I CB -0.081 37.997 38.000 0.129 0.000 1.065 182 I HN 0.087 nan 8.210 nan 0.000 0.418 183 E N 1.003 121.217 120.200 0.023 0.000 2.150 183 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 183 E C 2.067 178.667 176.600 -0.000 0.000 0.985 183 E CA 1.022 57.432 56.400 0.017 0.000 0.814 183 E CB -0.208 29.494 29.700 0.002 0.000 0.752 183 E HN 0.459 nan 8.360 nan 0.000 0.466 184 K N 0.272 120.638 120.400 -0.058 0.000 2.097 184 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 184 K C 2.256 178.834 176.600 -0.037 0.000 1.049 184 K CA 0.803 57.045 56.287 -0.075 0.000 0.933 184 K CB -0.123 32.269 32.500 -0.180 0.000 0.717 184 K HN 0.107 nan 8.250 nan 0.000 0.442 185 I N 1.542 122.090 120.570 -0.037 0.000 2.202 185 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 185 I C 1.688 177.839 176.117 0.056 0.000 1.091 185 I CA 1.012 62.293 61.300 -0.031 0.000 1.368 185 I CB -0.264 37.754 38.000 0.031 0.000 1.058 185 I HN 0.174 nan 8.210 nan 0.000 0.410 186 N N 0.249 119.042 118.700 0.153 0.000 2.244 186 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 186 N C 1.799 177.422 175.510 0.189 0.000 1.016 186 N CA 1.535 54.739 53.050 0.255 0.000 0.866 186 N CB -0.554 38.038 38.487 0.175 0.000 0.980 186 N HN 0.315 nan 8.380 nan 0.000 0.430 187 T N 0.775 115.394 114.554 0.108 0.000 2.812 187 T HA -0.062 4.287 4.350 -0.000 0.000 0.264 187 T C 1.616 176.365 174.700 0.081 0.000 1.042 187 T CA 0.470 62.616 62.100 0.076 0.000 1.140 187 T CB -0.394 68.499 68.868 0.041 0.000 0.870 187 T HN 0.243 nan 8.240 nan 0.000 0.445 188 F N 1.356 121.260 119.950 -0.076 0.000 2.091 188 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 188 F C 1.960 177.747 175.800 -0.021 0.000 1.103 188 F CA 1.277 59.210 58.000 -0.111 0.000 1.228 188 F CB -0.546 38.312 39.000 -0.238 0.000 0.984 188 F HN 0.115 nan 8.300 nan 0.000 0.477 189 Y N 0.426 120.771 120.300 0.076 0.000 2.097 189 Y HA -0.196 4.354 4.550 -0.000 0.000 0.282 189 Y C 2.863 178.743 175.900 -0.033 0.000 1.152 189 Y CA 2.004 60.117 58.100 0.021 0.000 1.136 189 Y CB -1.160 37.384 38.460 0.141 0.000 0.975 189 Y HN 0.031 nan 8.280 nan 0.000 0.498 190 R N 0.051 120.640 120.500 0.150 0.000 2.092 190 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 190 R C 1.436 177.720 176.300 -0.028 0.000 1.119 190 R CA 1.720 57.856 56.100 0.060 0.000 0.970 190 R CB -0.152 30.183 30.300 0.059 0.000 0.864 190 R HN 0.265 nan 8.270 nan 0.000 0.440 191 D N -0.336 120.026 120.400 -0.062 0.000 2.234 191 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 191 D C 0.928 177.132 176.300 -0.159 0.000 0.962 191 D CA 0.793 54.738 54.000 -0.091 0.000 0.855 191 D CB -0.094 40.666 40.800 -0.066 0.000 0.951 191 D HN 0.158 nan 8.370 nan 0.000 0.500 192 N N -0.304 118.244 118.700 -0.254 0.000 2.398 192 N HA 0.060 4.800 4.740 -0.000 0.000 0.188 192 N C 1.134 176.362 175.510 -0.469 0.000 1.122 192 N CA 0.722 53.567 53.050 -0.340 0.000 0.866 192 N CB 1.248 39.464 38.487 -0.453 0.000 0.970 192 N HN 0.217 nan 8.380 nan 0.000 0.462 193 G N 0.474 109.073 108.800 -0.336 0.000 2.175 193 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 193 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 193 G C -0.381 174.313 174.900 -0.342 0.000 0.982 193 G CA -0.330 44.571 45.100 -0.332 0.000 0.641 193 G HN 0.360 nan 8.290 nan 0.000 0.527 194 Y N 1.652 121.931 120.300 -0.034 0.000 2.570 194 Y HA 0.414 4.963 4.550 -0.000 0.000 0.336 194 Y C 2.234 178.124 175.900 -0.017 0.000 1.284 194 Y CA -0.307 57.790 58.100 -0.006 0.000 1.761 194 Y CB -0.740 37.761 38.460 0.069 0.000 1.724 194 Y HN 0.407 nan 8.280 nan 0.000 0.455 195 I N -2.099 118.503 120.570 0.053 0.000 2.399 195 I HA -0.288 3.882 4.170 -0.000 0.000 0.254 195 I C 1.376 177.504 176.117 0.018 0.000 1.146 195 I CA 1.682 62.997 61.300 0.024 0.000 1.412 195 I CB -0.331 37.666 38.000 -0.004 0.000 1.076 195 I HN 0.395 nan 8.210 nan 0.000 0.432 196 L N 1.109 122.333 121.223 0.001 0.000 2.477 196 L HA 0.290 4.629 4.340 -0.000 0.000 0.220 196 L C 1.627 178.428 176.870 -0.115 0.000 1.106 196 L CA -0.003 54.812 54.840 -0.041 0.000 0.851 196 L CB -0.605 41.428 42.059 -0.043 0.000 0.994 196 L HN 0.344 nan 8.230 nan 0.000 0.462 197 G N 1.080 109.757 108.800 -0.206 0.000 2.398 197 G HA2 0.383 4.343 3.960 -0.000 0.000 0.246 197 G HA3 0.383 4.343 3.960 -0.000 0.000 0.246 197 G C -0.469 174.185 174.900 -0.411 0.000 1.289 197 G CA 0.034 44.751 45.100 -0.639 0.000 0.869 197 G HN 0.366 nan 8.290 nan 0.000 0.543 198 Q N -0.371 119.235 119.800 -0.323 0.000 2.776 198 Q HA 0.411 4.751 4.340 -0.000 0.000 0.289 198 Q C -1.546 174.511 176.000 0.094 0.000 0.912 198 Q CA -1.069 54.772 55.803 0.062 0.000 0.789 198 Q CB 1.012 29.775 28.738 0.042 0.000 1.498 198 Q HN 0.362 nan 8.270 nan 0.000 0.408 199 V N 1.485 121.498 119.914 0.165 0.000 2.715 199 V HA 0.423 4.543 4.120 -0.000 0.000 0.299 199 V C 0.283 176.414 176.094 0.061 0.000 1.054 199 V CA -0.063 62.309 62.300 0.120 0.000 1.077 199 V CB 0.951 32.849 31.823 0.126 0.000 0.972 199 V HN 0.591 nan 8.190 nan 0.000 0.484 200 V N 1.851 121.788 119.914 0.038 0.000 2.914 200 V HA 1.105 5.225 4.120 -0.000 0.000 0.314 200 V C 0.186 176.288 176.094 0.014 0.000 1.084 200 V CA 0.066 62.377 62.300 0.019 0.000 0.963 200 V CB 0.956 32.782 31.823 0.004 0.000 1.025 200 V HN 1.695 nan 8.190 nan 0.000 0.432 201 G N 2.279 111.085 108.800 0.010 0.000 2.725 201 G HA2 0.003 3.963 3.960 -0.000 0.000 0.220 201 G HA3 0.003 3.963 3.960 -0.000 0.000 0.220 201 G C -0.288 174.616 174.900 0.006 0.000 1.357 201 G CA -0.252 44.852 45.100 0.006 0.000 0.866 201 G HN 1.459 nan 8.290 nan 0.000 0.548 202 T N 2.987 117.542 114.554 0.002 0.000 2.795 202 T HA 0.609 4.958 4.350 -0.000 0.000 0.282 202 T C -2.030 172.660 174.700 -0.017 0.000 0.980 202 T CA -0.417 61.682 62.100 -0.002 0.000 1.012 202 T CB 1.482 70.354 68.868 0.006 0.000 0.936 202 T HN 0.604 nan 8.240 nan 0.000 0.457 203 P HA 0.067 nan 4.420 nan 0.000 0.264 203 P C -0.300 176.965 177.300 -0.058 0.000 1.183 203 P CA -0.206 62.857 63.100 -0.062 0.000 0.763 203 P CB 0.430 32.072 31.700 -0.097 0.000 0.807 204 Q N 1.979 121.744 119.800 -0.059 0.000 2.296 204 Q HA 0.275 4.615 4.340 -0.000 0.000 0.257 204 Q C -1.038 174.924 176.000 -0.063 0.000 0.942 204 Q CA -0.511 55.265 55.803 -0.045 0.000 0.939 204 Q CB 1.166 29.884 28.738 -0.034 0.000 1.198 204 Q HN 0.216 nan 8.270 nan 0.000 0.429 205 V N 4.690 124.576 119.914 -0.048 0.000 2.311 205 V HA 0.181 4.300 4.120 -0.000 0.000 0.275 205 V C -0.093 175.997 176.094 -0.005 0.000 1.022 205 V CA -0.742 61.529 62.300 -0.049 0.000 0.830 205 V CB 1.300 33.089 31.823 -0.056 0.000 1.012 205 V HN 0.632 nan 8.190 nan 0.000 0.452 206 D N 6.609 127.001 120.400 -0.014 0.000 2.312 206 D HA 0.317 4.957 4.640 -0.000 0.000 0.248 206 D C -1.502 174.808 176.300 0.016 0.000 1.086 206 D CA -1.803 52.199 54.000 0.002 0.000 0.948 206 D CB 1.949 42.744 40.800 -0.008 0.000 1.162 206 D HN 0.213 nan 8.370 nan 0.000 0.446 207 P HA -0.078 nan 4.420 nan 0.000 0.225 207 P C 0.540 177.854 177.300 0.023 0.000 1.148 207 P CA 0.782 63.902 63.100 0.033 0.000 0.779 207 P CB 0.180 31.898 31.700 0.030 0.000 0.780 208 D N -1.388 119.019 120.400 0.012 0.000 2.349 208 D HA 0.075 4.715 4.640 -0.000 0.000 0.224 208 D C 1.353 177.654 176.300 0.001 0.000 1.029 208 D CA 0.543 54.547 54.000 0.006 0.000 0.879 208 D CB -0.860 39.940 40.800 0.001 0.000 0.906 208 D HN 0.217 nan 8.370 nan 0.000 0.528 209 G N -0.688 108.112 108.800 -0.000 0.000 2.159 209 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.227 209 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.227 209 G C -0.048 174.832 174.900 -0.034 0.000 0.986 209 G CA 0.053 45.148 45.100 -0.009 0.000 0.651 209 G HN 0.348 nan 8.290 nan 0.000 0.523 210 V N 1.251 121.143 119.914 -0.038 0.000 2.383 210 V HA 0.579 4.699 4.120 -0.000 0.000 0.275 210 V C 0.608 176.653 176.094 -0.080 0.000 1.036 210 V CA -0.668 61.596 62.300 -0.060 0.000 0.889 210 V CB 1.706 33.501 31.823 -0.047 0.000 0.985 210 V HN 0.223 nan 8.190 nan 0.000 0.459 211 V N 4.430 124.268 119.914 -0.125 0.000 2.435 211 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 211 V C 0.312 176.310 176.094 -0.160 0.000 1.030 211 V CA -0.254 61.951 62.300 -0.158 0.000 0.881 211 V CB 2.008 33.693 31.823 -0.231 0.000 0.983 211 V HN 0.938 nan 8.190 nan 0.000 0.445 212 T N 6.755 121.236 114.554 -0.122 0.000 2.779 212 T HA 0.668 5.017 4.350 -0.000 0.000 0.280 212 T C -0.390 174.254 174.700 -0.094 0.000 0.987 212 T CA -0.286 61.755 62.100 -0.099 0.000 0.966 212 T CB 0.851 69.682 68.868 -0.062 0.000 0.933 212 T HN 0.334 nan 8.240 nan 0.000 0.442 213 L N 2.707 123.875 121.223 -0.091 0.000 2.322 213 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 213 L C 0.083 176.941 176.870 -0.020 0.000 1.012 213 L CA -1.117 53.690 54.840 -0.055 0.000 0.815 213 L CB 1.729 43.753 42.059 -0.058 0.000 1.295 213 L HN 0.456 nan 8.230 nan 0.000 0.438 214 Q N 1.275 121.076 119.800 0.002 0.000 2.342 214 Q HA 0.627 4.967 4.340 -0.000 0.000 0.267 214 Q C -1.048 174.975 176.000 0.039 0.000 1.038 214 Q CA -0.773 55.037 55.803 0.013 0.000 0.832 214 Q CB 3.126 31.866 28.738 0.004 0.000 1.323 214 Q HN 0.501 nan 8.270 nan 0.000 0.448 215 V N -1.849 118.094 119.914 0.050 0.000 2.815 215 V HA 0.975 5.095 4.120 -0.000 0.000 0.314 215 V C -0.818 175.270 176.094 -0.010 0.000 1.064 215 V CA -1.006 61.330 62.300 0.060 0.000 0.952 215 V CB 1.673 33.597 31.823 0.167 0.000 1.020 215 V HN 0.803 nan 8.190 nan 0.000 0.439 216 A N 1.814 124.594 122.820 -0.066 0.000 2.323 216 A HA 0.626 4.946 4.320 -0.000 0.000 0.305 216 A C 0.377 177.827 177.584 -0.223 0.000 1.275 216 A CA -0.506 51.470 52.037 -0.103 0.000 0.804 216 A CB 0.667 19.622 19.000 -0.074 0.000 1.152 216 A HN 0.954 nan 8.150 nan 0.000 0.487 217 E N 1.898 121.952 120.200 -0.244 0.000 2.385 217 E HA 0.208 4.558 4.350 -0.000 0.000 0.194 217 E C 0.930 177.375 176.600 -0.258 0.000 1.013 217 E CA 0.552 56.703 56.400 -0.415 0.000 0.866 217 E CB 0.262 29.802 29.700 -0.266 0.000 0.832 217 E HN 1.372 nan 8.360 nan 0.000 0.500 218 G N 1.650 110.365 108.800 -0.142 0.000 2.309 218 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.183 218 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.183 218 G C 0.049 174.928 174.900 -0.035 0.000 1.063 218 G CA -0.222 44.834 45.100 -0.072 0.000 0.768 218 G HN 0.080 nan 8.290 nan 0.000 0.490 219 V N 0.340 120.230 119.914 -0.039 0.000 2.585 219 V HA 0.230 4.350 4.120 -0.000 0.000 0.296 219 V C 1.352 177.440 176.094 -0.010 0.000 1.035 219 V CA -0.194 62.095 62.300 -0.018 0.000 1.084 219 V CB 1.624 33.435 31.823 -0.021 0.000 0.953 219 V HN 0.360 nan 8.190 nan 0.000 0.483 220 V N 5.470 125.385 119.914 0.001 0.000 2.387 220 V HA 0.088 4.207 4.120 -0.000 0.000 0.260 220 V C 1.172 177.262 176.094 -0.006 0.000 1.054 220 V CA 0.262 62.561 62.300 -0.000 0.000 0.967 220 V CB 0.574 32.403 31.823 0.010 0.000 1.036 220 V HN 1.033 nan 8.190 nan 0.000 0.481 221 E N 3.808 124.000 120.200 -0.013 0.000 2.033 221 E HA -0.044 4.306 4.350 -0.000 0.000 0.189 221 E C 0.665 177.252 176.600 -0.021 0.000 0.979 221 E CA 0.823 57.214 56.400 -0.016 0.000 0.802 221 E CB 0.391 30.080 29.700 -0.018 0.000 0.763 221 E HN 0.894 nan 8.360 nan 0.000 0.449 222 Q N -0.997 118.785 119.800 -0.030 0.000 2.553 222 Q HA 0.589 4.929 4.340 -0.000 0.000 0.293 222 Q C -1.242 174.723 176.000 -0.058 0.000 1.038 222 Q CA -0.945 54.830 55.803 -0.046 0.000 0.777 222 Q CB 2.435 31.138 28.738 -0.058 0.000 1.487 222 Q HN -0.099 nan 8.270 nan 0.000 0.426 223 V N 0.889 120.746 119.914 -0.095 0.000 2.531 223 V HA 0.545 4.664 4.120 -0.000 0.000 0.301 223 V C -0.894 175.042 176.094 -0.264 0.000 1.034 223 V CA -0.469 61.758 62.300 -0.122 0.000 0.865 223 V CB 1.897 33.676 31.823 -0.072 0.000 0.995 223 V HN 0.891 nan 8.190 nan 0.000 0.424 224 T N 4.573 118.992 114.554 -0.225 0.000 2.812 224 T HA 0.603 4.953 4.350 -0.000 0.000 0.282 224 T C -1.035 173.551 174.700 -0.190 0.000 0.990 224 T CA -0.344 61.608 62.100 -0.247 0.000 0.960 224 T CB 0.755 69.556 68.868 -0.113 0.000 0.948 224 T HN 0.375 nan 8.240 nan 0.000 0.438 225 Y N 2.222 122.475 120.300 -0.079 0.000 2.313 225 Y HA 0.522 5.072 4.550 -0.000 0.000 0.332 225 Y C 0.970 176.745 175.900 -0.208 0.000 1.071 225 Y CA -1.474 56.494 58.100 -0.220 0.000 1.169 225 Y CB 0.609 38.943 38.460 -0.210 0.000 1.192 225 Y HN 0.325 nan 8.280 nan 0.000 0.487 226 R N 3.566 123.959 120.500 -0.178 0.000 2.409 226 R HA 0.436 4.775 4.340 -0.000 0.000 0.313 226 R C -1.562 174.592 176.300 -0.243 0.000 0.953 226 R CA -0.679 55.364 56.100 -0.097 0.000 0.849 226 R CB 1.073 31.342 30.300 -0.052 0.000 1.171 226 R HN 0.426 nan 8.270 nan 0.000 0.458 227 F N 3.717 123.678 119.950 0.018 0.000 2.396 227 F HA 0.407 4.934 4.527 0.000 0.000 0.343 227 F C 0.367 176.169 175.800 0.004 0.000 1.104 227 F CA -0.391 57.611 58.000 0.003 0.000 1.161 227 F CB 0.786 39.794 39.000 0.013 0.000 1.146 227 F HN 0.144 nan 8.300 nan 0.000 0.522 228 L N 3.148 124.451 121.223 0.132 0.000 2.422 228 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 228 L C -0.482 176.433 176.870 0.075 0.000 0.984 228 L CA -1.299 53.586 54.840 0.075 0.000 0.819 228 L CB 1.958 44.030 42.059 0.022 0.000 1.330 228 L HN 0.596 nan 8.230 nan 0.000 0.410 229 N N 1.045 119.780 118.700 0.058 0.000 2.366 229 N HA 0.105 4.845 4.740 -0.000 0.000 0.277 229 N C 0.676 176.206 175.510 0.034 0.000 1.275 229 N CA -0.596 52.482 53.050 0.047 0.000 0.964 229 N CB 0.441 38.950 38.487 0.036 0.000 1.167 229 N HN 0.412 nan 8.380 nan 0.000 0.568 230 K N 0.198 120.614 120.400 0.027 0.000 2.044 230 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 230 K C 1.495 178.104 176.600 0.016 0.000 1.049 230 K CA 1.977 58.276 56.287 0.020 0.000 0.927 230 K CB -0.677 31.832 32.500 0.016 0.000 0.713 230 K HN 0.882 nan 8.250 nan 0.000 0.443 231 E N -1.002 119.207 120.200 0.015 0.000 2.265 231 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 231 E C 0.936 177.543 176.600 0.011 0.000 0.996 231 E CA 1.283 57.691 56.400 0.012 0.000 0.832 231 E CB -0.175 29.532 29.700 0.011 0.000 0.756 231 E HN 0.419 nan 8.360 nan 0.000 0.491 232 G N 0.732 109.541 108.800 0.014 0.000 2.163 232 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.213 232 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.213 232 G C -0.167 174.741 174.900 0.013 0.000 0.991 232 G CA 0.054 45.160 45.100 0.010 0.000 0.653 232 G HN 0.211 nan 8.290 nan 0.000 0.518 233 E N 0.787 120.998 120.200 0.019 0.000 2.318 233 E HA 0.461 4.811 4.350 -0.000 0.000 0.265 233 E C -2.366 174.255 176.600 0.034 0.000 1.069 233 E CA -2.128 54.286 56.400 0.022 0.000 0.893 233 E CB 0.659 30.371 29.700 0.019 0.000 1.076 233 E HN 0.102 nan 8.360 nan 0.000 0.414 234 P HA 0.029 nan 4.420 nan 0.000 0.266 234 P C -0.367 176.970 177.300 0.061 0.000 1.195 234 P CA 0.454 63.589 63.100 0.057 0.000 0.768 234 P CB 0.585 32.314 31.700 0.049 0.000 0.838 235 T N 1.344 115.951 114.554 0.089 0.000 2.883 235 T HA 0.299 4.649 4.350 -0.000 0.000 0.301 235 T C -0.968 173.769 174.700 0.062 0.000 1.158 235 T CA -0.977 61.164 62.100 0.069 0.000 1.007 235 T CB 0.835 69.744 68.868 0.068 0.000 1.186 235 T HN 0.248 nan 8.240 nan 0.000 0.499 236 K N 2.525 122.933 120.400 0.014 0.000 2.451 236 K HA 0.130 4.450 4.320 -0.000 0.000 0.280 236 K C 0.274 176.806 176.600 -0.113 0.000 1.020 236 K CA -0.162 56.104 56.287 -0.036 0.000 1.008 236 K CB 0.463 32.939 32.500 -0.041 0.000 0.917 236 K HN 0.641 nan 8.250 nan 0.000 0.478 237 Q N 4.037 123.682 119.800 -0.258 0.000 2.300 237 Q HA -0.035 4.304 4.340 -0.000 0.000 0.280 237 Q C 0.103 175.855 176.000 -0.414 0.000 1.033 237 Q CA 0.434 55.834 55.803 -0.672 0.000 0.903 237 Q CB 0.795 29.014 28.738 -0.865 0.000 1.195 237 Q HN 0.685 nan 8.270 nan 0.000 0.386 238 R N 1.973 122.252 120.500 -0.368 0.000 2.121 238 R HA 0.085 4.425 4.340 -0.000 0.000 0.206 238 R C 0.698 176.881 176.300 -0.196 0.000 1.094 238 R CA 0.540 56.518 56.100 -0.203 0.000 1.055 238 R CB 0.019 30.250 30.300 -0.115 0.000 0.964 238 R HN 0.576 nan 8.270 nan 0.000 0.473 239 T N 1.886 116.324 114.554 -0.193 0.000 2.919 239 T HA 0.090 4.440 4.350 -0.000 0.000 0.302 239 T C 0.147 174.732 174.700 -0.191 0.000 1.031 239 T CA -0.519 61.498 62.100 -0.139 0.000 1.127 239 T CB 0.559 69.437 68.868 0.016 0.000 0.952 239 T HN 0.002 nan 8.240 nan 0.000 0.540 240 R N 4.051 124.397 120.500 -0.256 0.000 2.594 240 R HA 0.121 4.461 4.340 -0.000 0.000 0.272 240 R C 1.022 177.165 176.300 -0.262 0.000 1.074 240 R CA -0.536 55.397 56.100 -0.278 0.000 1.105 240 R CB 0.245 30.294 30.300 -0.420 0.000 1.008 240 R HN 0.735 nan 8.270 nan 0.000 0.472 241 D N 1.934 122.325 120.400 -0.014 0.000 2.133 241 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 241 D C 1.762 178.129 176.300 0.112 0.000 0.997 241 D CA 1.654 55.769 54.000 0.191 0.000 0.840 241 D CB -0.229 40.762 40.800 0.319 0.000 0.947 241 D HN 0.606 nan 8.370 nan 0.000 0.452 242 F N 0.577 120.610 119.950 0.137 0.000 2.202 242 F HA -0.131 4.396 4.527 -0.001 0.000 0.301 242 F C 2.127 177.984 175.800 0.094 0.000 1.082 242 F CA 0.481 58.546 58.000 0.108 0.000 1.313 242 F CB -1.128 37.916 39.000 0.074 0.000 1.024 242 F HN -0.191 nan 8.300 nan 0.000 0.495 243 V N 1.381 120.967 119.914 -0.548 0.000 2.332 243 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 243 V C 2.511 178.580 176.094 -0.042 0.000 1.055 243 V CA 2.210 64.342 62.300 -0.280 0.000 1.038 243 V CB -0.620 30.970 31.823 -0.390 0.000 0.651 243 V HN 0.466 nan 8.190 nan 0.000 0.450 244 I N -0.567 119.966 120.570 -0.062 0.000 2.277 244 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 244 I C 2.682 178.816 176.117 0.027 0.000 1.094 244 I CA 1.495 62.749 61.300 -0.077 0.000 1.393 244 I CB -0.439 37.307 38.000 -0.424 0.000 1.078 244 I HN 0.270 nan 8.210 nan 0.000 0.417 245 S N 1.447 117.226 115.700 0.133 0.000 2.383 245 S HA -0.230 4.239 4.470 -0.000 0.000 0.229 245 S C 2.207 176.896 174.600 0.149 0.000 1.030 245 S CA 1.638 59.961 58.200 0.205 0.000 1.002 245 S CB -0.324 63.032 63.200 0.259 0.000 0.829 245 S HN 0.452 nan 8.310 nan 0.000 0.467 246 R N 0.000 120.593 120.500 0.155 0.000 2.280 246 R HA 0.107 4.447 4.340 -0.000 0.000 0.207 246 R C 1.085 177.447 176.300 0.104 0.000 1.043 246 R CA 1.104 57.286 56.100 0.138 0.000 1.006 246 R CB -0.228 30.177 30.300 0.176 0.000 0.885 246 R HN 0.323 nan 8.270 nan 0.000 0.467 247 E N 0.689 120.944 120.200 0.092 0.000 2.442 247 E HA 0.130 4.480 4.350 -0.000 0.000 0.195 247 E C 0.257 176.896 176.600 0.066 0.000 1.030 247 E CA 0.415 56.861 56.400 0.075 0.000 0.869 247 E CB 0.276 30.021 29.700 0.075 0.000 0.857 247 E HN 0.421 nan 8.360 nan 0.000 0.505 248 M N 1.013 120.657 119.600 0.073 0.000 2.205 248 M HA 0.173 4.653 4.480 -0.000 0.000 0.344 248 M C 0.215 176.553 176.300 0.064 0.000 1.085 248 M CA -0.411 54.928 55.300 0.066 0.000 1.001 248 M CB 1.588 34.235 32.600 0.079 0.000 1.626 248 M HN -0.292 nan 8.290 nan 0.000 0.442 249 D N 1.094 121.525 120.400 0.051 0.000 2.234 249 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 249 D C 0.240 176.570 176.300 0.050 0.000 0.962 249 D CA 1.027 55.056 54.000 0.049 0.000 0.855 249 D CB 0.239 41.064 40.800 0.040 0.000 0.951 249 D HN 0.517 nan 8.370 nan 0.000 0.500 250 T N 3.131 117.713 114.554 0.047 0.000 2.761 250 T HA 0.132 4.482 4.350 -0.000 0.000 0.287 250 T C 0.360 175.091 174.700 0.051 0.000 0.931 250 T CA 0.051 62.179 62.100 0.046 0.000 1.164 250 T CB 0.646 69.537 68.868 0.038 0.000 0.876 250 T HN -0.052 nan 8.240 nan 0.000 0.534 251 Q N 2.689 122.516 119.800 0.045 0.000 2.456 251 Q HA 0.387 4.727 4.340 -0.000 0.000 0.283 251 Q C -2.766 173.249 176.000 0.026 0.000 1.084 251 Q CA -2.562 53.265 55.803 0.041 0.000 0.801 251 Q CB 1.632 30.398 28.738 0.046 0.000 1.434 251 Q HN 0.253 nan 8.270 nan 0.000 0.419 252 P HA 0.014 nan 4.420 nan 0.000 0.265 252 P C 0.690 177.998 177.300 0.013 0.000 1.187 252 P CA 1.546 64.650 63.100 0.006 0.000 0.766 252 P CB 0.274 31.972 31.700 -0.003 0.000 0.820 253 G N 0.817 109.624 108.800 0.011 0.000 2.225 253 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 253 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 253 G C 0.214 175.128 174.900 0.022 0.000 0.988 253 G CA 0.194 45.302 45.100 0.014 0.000 0.625 253 G HN 0.714 nan 8.290 nan 0.000 0.527 254 V N -0.872 119.061 119.914 0.033 0.000 2.904 254 V HA 0.812 4.932 4.120 -0.000 0.000 0.305 254 V C 0.961 177.086 176.094 0.052 0.000 1.067 254 V CA -0.861 61.470 62.300 0.052 0.000 1.044 254 V CB 1.837 33.700 31.823 0.067 0.000 1.050 254 V HN 0.608 nan 8.190 nan 0.000 0.475 255 V N 4.233 124.191 119.914 0.075 0.000 2.432 255 V HA 0.229 4.349 4.120 -0.000 0.000 0.271 255 V C 0.349 176.547 176.094 0.174 0.000 1.046 255 V CA -0.421 61.926 62.300 0.077 0.000 0.945 255 V CB 0.824 32.643 31.823 -0.007 0.000 0.992 255 V HN 0.858 nan 8.190 nan 0.000 0.471 256 L N 5.886 127.178 121.223 0.115 0.000 2.601 256 L HA 0.085 4.425 4.340 -0.000 0.000 0.277 256 L C 0.269 177.220 176.870 0.136 0.000 1.219 256 L CA 1.170 56.068 54.840 0.096 0.000 0.915 256 L CB -0.185 41.901 42.059 0.044 0.000 1.160 256 L HN 0.800 nan 8.230 nan 0.000 0.494 257 N N 3.804 122.532 118.700 0.048 0.000 2.352 257 N HA 0.116 4.856 4.740 -0.000 0.000 0.291 257 N C 0.018 175.477 175.510 -0.085 0.000 1.040 257 N CA -0.476 52.523 53.050 -0.085 0.000 0.864 257 N CB 1.696 40.058 38.487 -0.207 0.000 1.440 257 N HN 0.812 nan 8.380 nan 0.000 0.483 258 Q N 2.400 122.139 119.800 -0.102 0.000 2.297 258 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 258 Q C 0.292 176.249 176.000 -0.072 0.000 0.962 258 Q CA 1.284 57.046 55.803 -0.069 0.000 0.879 258 Q CB 0.395 29.096 28.738 -0.062 0.000 0.947 258 Q HN 0.398 nan 8.270 nan 0.000 0.462 259 K N -0.144 120.195 120.400 -0.102 0.000 2.025 259 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 259 K C 2.067 178.630 176.600 -0.061 0.000 1.049 259 K CA 1.895 58.130 56.287 -0.088 0.000 0.933 259 K CB -0.567 31.863 32.500 -0.118 0.000 0.714 259 K HN 0.206 nan 8.250 nan 0.000 0.438 260 T N 0.312 114.829 114.554 -0.061 0.000 2.777 260 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 260 T C 1.945 176.637 174.700 -0.013 0.000 1.040 260 T CA 1.252 63.336 62.100 -0.027 0.000 1.141 260 T CB -0.377 68.484 68.868 -0.011 0.000 0.868 260 T HN -0.116 nan 8.240 nan 0.000 0.444 261 V N 2.030 121.934 119.914 -0.017 0.000 2.282 261 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 261 V C 2.869 178.957 176.094 -0.009 0.000 1.057 261 V CA 1.591 63.886 62.300 -0.009 0.000 1.032 261 V CB -0.721 31.094 31.823 -0.012 0.000 0.645 261 V HN 0.434 nan 8.190 nan 0.000 0.447 262 Q N 0.148 119.937 119.800 -0.018 0.000 2.045 262 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 262 Q C 2.494 178.489 176.000 -0.009 0.000 0.991 262 Q CA 2.250 58.042 55.803 -0.018 0.000 0.851 262 Q CB -0.964 27.755 28.738 -0.031 0.000 0.911 262 Q HN 0.651 nan 8.270 nan 0.000 0.418 263 A N 1.588 124.402 122.820 -0.010 0.000 1.908 263 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 263 A C 1.807 179.402 177.584 0.018 0.000 1.181 263 A CA 1.956 53.993 52.037 0.000 0.000 0.627 263 A CB -0.502 18.495 19.000 -0.003 0.000 0.818 263 A HN 0.261 nan 8.150 nan 0.000 0.445 264 D N -0.097 120.315 120.400 0.019 0.000 2.117 264 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 264 D C 1.953 178.277 176.300 0.040 0.000 0.982 264 D CA 0.984 55.002 54.000 0.030 0.000 0.828 264 D CB -0.329 40.485 40.800 0.024 0.000 0.967 264 D HN 0.450 nan 8.370 nan 0.000 0.464 265 L N 0.368 121.612 121.223 0.033 0.000 2.093 265 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 265 L C 2.562 179.500 176.870 0.114 0.000 1.085 265 L CA 0.905 55.779 54.840 0.055 0.000 0.755 265 L CB -0.192 41.889 42.059 0.037 0.000 0.904 265 L HN -0.042 nan 8.230 nan 0.000 0.435 266 R N -0.206 120.339 120.500 0.075 0.000 2.091 266 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 266 R C 2.422 178.797 176.300 0.126 0.000 1.136 266 R CA 1.283 57.430 56.100 0.079 0.000 0.959 266 R CB -0.263 30.043 30.300 0.010 0.000 0.856 266 R HN 0.353 nan 8.270 nan 0.000 0.437 267 R N 0.438 120.995 120.500 0.096 0.000 2.092 267 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 267 R C 2.342 178.722 176.300 0.133 0.000 1.119 267 R CA 0.988 57.147 56.100 0.099 0.000 0.970 267 R CB -0.238 30.105 30.300 0.072 0.000 0.864 267 R HN 0.205 nan 8.270 nan 0.000 0.440 268 L N -0.608 120.704 121.223 0.149 0.000 2.083 268 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 268 L C 2.198 179.225 176.870 0.263 0.000 1.083 268 L CA 1.057 56.023 54.840 0.211 0.000 0.752 268 L CB -0.381 41.759 42.059 0.135 0.000 0.899 268 L HN 0.118 nan 8.230 nan 0.000 0.433 269 F N 1.100 121.114 119.950 0.106 0.000 2.134 269 F HA -0.217 4.310 4.527 0.000 0.000 0.299 269 F C 2.383 178.205 175.800 0.036 0.000 1.097 269 F CA 1.589 59.636 58.000 0.079 0.000 1.264 269 F CB -0.022 39.004 39.000 0.045 0.000 1.001 269 F HN 0.032 nan 8.300 nan 0.000 0.479 270 E N -0.070 120.296 120.200 0.277 0.000 2.409 270 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 270 E C 2.129 178.764 176.600 0.059 0.000 1.024 270 E CA 0.512 57.015 56.400 0.171 0.000 0.861 270 E CB -0.135 29.638 29.700 0.123 0.000 0.788 270 E HN 0.465 nan 8.360 nan 0.000 0.521 271 L N -1.145 120.086 121.223 0.014 0.000 2.179 271 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 271 L C 1.622 178.386 176.870 -0.177 0.000 1.096 271 L CA 0.707 55.500 54.840 -0.077 0.000 0.779 271 L CB -0.147 41.847 42.059 -0.108 0.000 0.922 271 L HN 0.336 nan 8.230 nan 0.000 0.443 272 G N -0.385 108.271 108.800 -0.240 0.000 2.132 272 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.234 272 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.234 272 G C 0.678 175.354 174.900 -0.374 0.000 0.989 272 G CA 0.252 45.188 45.100 -0.273 0.000 0.676 272 G HN 0.286 nan 8.290 nan 0.000 0.522 273 L N -1.539 119.315 121.223 -0.615 0.000 2.470 273 L HA 0.441 4.780 4.340 -0.000 0.000 0.219 273 L C 0.381 176.746 176.870 -0.840 0.000 1.071 273 L CA 0.309 54.640 54.840 -0.849 0.000 0.850 273 L CB 0.151 41.357 42.059 -1.423 0.000 1.040 273 L HN 0.150 nan 8.230 nan 0.000 0.475 274 F N -0.593 119.257 119.950 -0.168 0.000 2.495 274 F HA 0.301 4.828 4.527 -0.000 0.000 0.327 274 F C 1.272 176.955 175.800 -0.194 0.000 1.103 274 F CA -1.112 56.799 58.000 -0.148 0.000 0.949 274 F CB 1.043 39.963 39.000 -0.135 0.000 1.142 274 F HN -0.159 nan 8.300 nan 0.000 0.457 275 E N 0.191 120.427 120.200 0.060 0.000 2.158 275 E HA -0.067 4.282 4.350 -0.000 0.000 0.191 275 E C -0.371 176.239 176.600 0.017 0.000 0.982 275 E CA 0.945 57.342 56.400 -0.005 0.000 0.823 275 E CB 0.265 29.971 29.700 0.011 0.000 0.766 275 E HN 0.537 nan 8.360 nan 0.000 0.468 276 D N -0.935 119.494 120.400 0.049 0.000 2.803 276 D HA 0.216 4.856 4.640 -0.000 0.000 0.218 276 D C -1.795 174.496 176.300 -0.015 0.000 1.245 276 D CA -0.520 53.499 54.000 0.031 0.000 0.821 276 D CB 2.149 42.960 40.800 0.018 0.000 1.626 276 D HN -0.259 nan 8.370 nan 0.000 0.487 277 V N 3.456 123.355 119.914 -0.025 0.000 2.525 277 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 277 V C -0.685 175.368 176.094 -0.069 0.000 1.034 277 V CA -0.764 61.466 62.300 -0.117 0.000 0.863 277 V CB 1.625 33.354 31.823 -0.156 0.000 0.999 277 V HN 0.474 nan 8.190 nan 0.000 0.423 278 Q N 2.827 122.576 119.800 -0.085 0.000 2.342 278 Q HA 0.638 4.977 4.340 -0.000 0.000 0.267 278 Q C -0.864 175.098 176.000 -0.063 0.000 1.038 278 Q CA -0.614 55.156 55.803 -0.055 0.000 0.832 278 Q CB 2.923 31.636 28.738 -0.041 0.000 1.323 278 Q HN 0.533 nan 8.270 nan 0.000 0.448 279 V N 1.266 121.154 119.914 -0.043 0.000 2.439 279 V HA 0.791 4.910 4.120 -0.000 0.000 0.282 279 V C -0.251 175.824 176.094 -0.032 0.000 1.039 279 V CA -0.449 61.827 62.300 -0.039 0.000 0.913 279 V CB 1.349 33.155 31.823 -0.028 0.000 0.983 279 V HN 0.850 nan 8.190 nan 0.000 0.460 280 A N 5.458 128.259 122.820 -0.032 0.000 2.454 280 A HA 0.926 5.245 4.320 -0.000 0.000 0.302 280 A C -1.238 176.332 177.584 -0.024 0.000 1.079 280 A CA -0.661 51.361 52.037 -0.027 0.000 0.731 280 A CB 1.474 20.457 19.000 -0.028 0.000 1.299 280 A HN 0.733 nan 8.150 nan 0.000 0.413 281 L N 1.228 122.439 121.223 -0.020 0.000 2.322 281 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 281 L C -0.163 176.696 176.870 -0.019 0.000 1.014 281 L CA -0.319 54.510 54.840 -0.019 0.000 0.815 281 L CB 1.854 43.904 42.059 -0.017 0.000 1.247 281 L HN 0.790 nan 8.230 nan 0.000 0.421 282 E N 3.057 123.245 120.200 -0.020 0.000 2.277 282 E HA 0.432 4.782 4.350 -0.000 0.000 0.266 282 E C -2.536 174.053 176.600 -0.018 0.000 0.901 282 E CA -2.111 54.278 56.400 -0.019 0.000 0.782 282 E CB 2.127 31.815 29.700 -0.019 0.000 1.228 282 E HN 0.287 nan 8.360 nan 0.000 0.424 283 P HA 0.041 nan 4.420 nan 0.000 0.271 283 P C 0.062 177.352 177.300 -0.017 0.000 1.220 283 P CA -0.021 63.069 63.100 -0.017 0.000 0.768 283 P CB 0.508 32.200 31.700 -0.014 0.000 0.848 284 G N 2.534 111.323 108.800 -0.018 0.000 2.647 284 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.271 284 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.271 284 G C 0.844 175.735 174.900 -0.015 0.000 1.300 284 G CA -0.240 44.849 45.100 -0.018 0.000 0.997 284 G HN 0.414 nan 8.290 nan 0.000 0.533 285 Q N -0.387 119.404 119.800 -0.015 0.000 2.030 285 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 285 Q C 1.444 177.437 176.000 -0.011 0.000 0.986 285 Q CA 0.949 56.745 55.803 -0.012 0.000 0.843 285 Q CB -0.521 28.209 28.738 -0.012 0.000 0.904 285 Q HN 0.711 nan 8.270 nan 0.000 0.420 286 N N 2.846 121.538 118.700 -0.012 0.000 2.406 286 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 286 N C -1.823 173.678 175.510 -0.015 0.000 1.203 286 N CA -1.016 52.026 53.050 -0.013 0.000 0.945 286 N CB 1.002 39.481 38.487 -0.013 0.000 1.165 286 N HN -0.072 nan 8.380 nan 0.000 0.485 287 P HA -0.067 nan 4.420 nan 0.000 0.239 287 P C 0.455 177.744 177.300 -0.018 0.000 1.184 287 P CA 0.769 63.860 63.100 -0.014 0.000 0.760 287 P CB 0.250 31.943 31.700 -0.012 0.000 0.884 288 R N -0.942 119.546 120.500 -0.020 0.000 2.280 288 R HA 0.164 4.503 4.340 -0.000 0.000 0.195 288 R C 1.301 177.582 176.300 -0.032 0.000 0.935 288 R CA 0.209 56.293 56.100 -0.026 0.000 1.033 288 R CB 0.174 30.459 30.300 -0.025 0.000 0.964 288 R HN 0.190 nan 8.270 nan 0.000 0.489 289 R N -0.200 120.285 120.500 -0.026 0.000 2.797 289 R HA 0.481 4.821 4.340 -0.000 0.000 0.251 289 R C -0.655 175.631 176.300 -0.023 0.000 1.107 289 R CA -0.869 55.215 56.100 -0.026 0.000 1.084 289 R CB 1.600 31.887 30.300 -0.021 0.000 1.205 289 R HN -0.120 nan 8.270 nan 0.000 0.515 290 V N -1.007 118.895 119.914 -0.021 0.000 2.823 290 V HA 0.458 4.577 4.120 -0.000 0.000 0.312 290 V C -0.784 175.298 176.094 -0.020 0.000 1.072 290 V CA -1.181 61.108 62.300 -0.019 0.000 0.937 290 V CB 1.901 33.714 31.823 -0.018 0.000 1.013 290 V HN 0.640 nan 8.190 nan 0.000 0.430 291 N N 2.694 121.380 118.700 -0.023 0.000 2.439 291 N HA 0.372 5.112 4.740 -0.000 0.000 0.249 291 N C -0.913 174.580 175.510 -0.029 0.000 1.003 291 N CA -0.360 52.672 53.050 -0.029 0.000 0.942 291 N CB 1.095 39.563 38.487 -0.031 0.000 1.115 291 N HN 0.934 nan 8.380 nan 0.000 0.505 292 L N 5.340 126.546 121.223 -0.029 0.000 2.313 292 L HA 0.452 4.792 4.340 -0.000 0.000 0.282 292 L C -0.777 176.074 176.870 -0.031 0.000 1.092 292 L CA -0.211 54.615 54.840 -0.023 0.000 0.831 292 L CB 0.217 42.270 42.059 -0.010 0.000 1.159 292 L HN 0.405 nan 8.230 nan 0.000 0.442 293 I N 6.718 127.270 120.570 -0.031 0.000 2.354 293 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 293 I C -0.292 175.801 176.117 -0.040 0.000 0.989 293 I CA -0.527 60.750 61.300 -0.039 0.000 1.188 293 I CB 1.334 39.309 38.000 -0.041 0.000 1.342 293 I HN 0.538 nan 8.210 nan 0.000 0.457 294 L N 6.399 127.600 121.223 -0.036 0.000 2.280 294 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 294 L C -0.000 176.762 176.870 -0.180 0.000 1.023 294 L CA -0.451 54.332 54.840 -0.096 0.000 0.819 294 L CB 0.913 42.919 42.059 -0.087 0.000 1.212 294 L HN 0.493 nan 8.230 nan 0.000 0.420 295 N N 5.471 124.067 118.700 -0.174 0.000 2.426 295 N HA 0.507 5.247 4.740 -0.000 0.000 0.257 295 N C -0.737 174.629 175.510 -0.240 0.000 1.002 295 N CA -0.150 52.791 53.050 -0.182 0.000 0.942 295 N CB 2.127 40.552 38.487 -0.103 0.000 1.112 295 N HN 0.460 nan 8.380 nan 0.000 0.499 296 I N 1.967 122.329 120.570 -0.347 0.000 2.436 296 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 296 I C -0.068 175.953 176.117 -0.159 0.000 1.010 296 I CA -0.676 60.388 61.300 -0.394 0.000 1.098 296 I CB 1.768 39.271 38.000 -0.828 0.000 1.266 296 I HN 0.049 nan 8.210 nan 0.000 0.434 297 K N 6.307 126.687 120.400 -0.034 0.000 2.367 297 K HA 0.410 4.730 4.320 -0.000 0.000 0.263 297 K C -0.724 175.982 176.600 0.176 0.000 1.000 297 K CA -0.592 55.740 56.287 0.075 0.000 0.891 297 K CB 1.498 34.024 32.500 0.042 0.000 1.117 297 K HN 0.513 nan 8.250 nan 0.000 0.443 298 E N 2.251 122.604 120.200 0.254 0.000 2.373 298 E HA 0.128 4.478 4.350 -0.000 0.000 0.263 298 E C -0.349 176.309 176.600 0.097 0.000 1.073 298 E CA -0.444 56.118 56.400 0.269 0.000 0.894 298 E CB 1.001 30.860 29.700 0.264 0.000 1.008 298 E HN 0.212 nan 8.360 nan 0.000 0.420 299 R N 2.104 122.611 120.500 0.010 0.000 2.442 299 R HA 0.050 4.390 4.340 -0.000 0.000 0.291 299 R C 0.321 176.607 176.300 -0.023 0.000 1.069 299 R CA -0.305 55.777 56.100 -0.030 0.000 1.022 299 R CB 0.221 30.470 30.300 -0.086 0.000 0.976 299 R HN 0.393 nan 8.270 nan 0.000 0.443 300 N N 0.818 119.510 118.700 -0.013 0.000 2.235 300 N HA -0.036 4.703 4.740 -0.000 0.000 0.231 300 N C -0.095 175.398 175.510 -0.027 0.000 1.330 300 N CA 0.435 53.477 53.050 -0.013 0.000 0.898 300 N CB 0.454 38.937 38.487 -0.006 0.000 1.151 300 N HN 0.430 nan 8.380 nan 0.000 0.472 301 T N 0.000 114.539 114.554 -0.025 0.000 3.816 301 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 301 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 301 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658