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 1j16_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RETYNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASSSFI ITDNMVcVFL EGKDAcQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.124 176.117 0.011 0.000 1.063 16 I CA 0.000 61.304 61.300 0.007 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 4.324 124.258 119.914 0.034 0.000 2.465 17 V HA 0.644 4.764 4.120 -0.000 0.000 0.279 17 V C 1.247 177.356 176.094 0.026 0.000 1.045 17 V CA 0.605 62.923 62.300 0.030 0.000 0.938 17 V CB 1.231 33.078 31.823 0.040 0.000 0.986 17 V HN 1.131 nan 8.190 nan 0.000 0.467 18 G N 3.520 112.327 108.800 0.012 0.000 2.160 18 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.251 18 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.251 18 G C 0.496 175.408 174.900 0.019 0.000 1.008 18 G CA 0.287 45.388 45.100 0.002 0.000 0.724 18 G HN 1.290 nan 8.290 nan 0.000 0.514 19 G N -0.704 108.108 108.800 0.021 0.000 2.641 19 G HA2 0.842 4.802 3.960 -0.000 0.000 0.239 19 G HA3 0.842 4.802 3.960 -0.000 0.000 0.239 19 G C -0.313 174.647 174.900 0.099 0.000 1.402 19 G CA -0.374 44.743 45.100 0.029 0.000 1.046 19 G HN 1.272 nan 8.290 nan 0.000 0.565 20 Y N -3.049 117.239 120.300 -0.019 0.000 2.581 20 Y HA 0.670 5.220 4.550 -0.000 0.000 0.345 20 Y C -0.162 175.727 175.900 -0.020 0.000 1.036 20 Y CA -1.470 56.620 58.100 -0.017 0.000 1.042 20 Y CB 0.588 39.041 38.460 -0.012 0.000 1.289 20 Y HN 0.392 nan 8.280 nan 0.000 0.471 21 T N 2.728 117.334 114.554 0.086 0.000 2.817 21 T HA 0.195 4.545 4.350 -0.000 0.000 0.295 21 T C -0.031 174.718 174.700 0.081 0.000 0.958 21 T CA -0.224 61.892 62.100 0.027 0.000 1.157 21 T CB -0.535 68.383 68.868 0.084 0.000 0.898 21 T HN 0.781 nan 8.240 nan 0.000 0.536 22 c N 4.359 122.942 118.600 -0.028 0.000 2.689 22 c HA 0.145 4.715 4.570 -0.000 0.000 0.409 22 c C 1.134 175.265 174.090 0.068 0.000 1.293 22 c CA -1.013 55.317 56.329 0.001 0.000 2.136 22 c CB -0.230 42.221 42.510 -0.098 0.000 2.719 22 c HN 0.658 nan 8.230 nan 0.000 0.644 23 Q N 1.436 121.248 119.800 0.021 0.000 2.361 23 Q HA 0.081 4.421 4.340 -0.000 0.000 0.276 23 Q C 0.304 176.141 176.000 -0.271 0.000 1.022 23 Q CA 0.339 56.099 55.803 -0.073 0.000 0.898 23 Q CB 0.270 28.988 28.738 -0.034 0.000 1.246 23 Q HN 0.769 nan 8.270 nan 0.000 0.410 24 E N 3.022 122.921 120.200 -0.502 0.000 2.694 24 E HA -0.197 4.153 4.350 -0.000 0.000 0.250 24 E C -0.243 176.170 176.600 -0.310 0.000 0.963 24 E CA 0.202 56.148 56.400 -0.756 0.000 0.949 24 E CB 0.078 29.466 29.700 -0.520 0.000 0.911 24 E HN 0.465 nan 8.360 nan 0.000 0.500 25 N N 2.381 120.957 118.700 -0.207 0.000 2.741 25 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 25 N C 0.559 176.016 175.510 -0.090 0.000 1.112 25 N CA 1.186 54.188 53.050 -0.080 0.000 0.750 25 N CB -1.594 36.868 38.487 -0.043 0.000 1.119 25 N HN 0.556 nan 8.380 nan 0.000 0.561 26 S N -1.783 113.850 115.700 -0.111 0.000 2.561 26 S HA 0.140 4.610 4.470 -0.000 0.000 0.225 26 S C 0.811 175.344 174.600 -0.112 0.000 0.977 26 S CA 0.310 58.462 58.200 -0.081 0.000 0.926 26 S CB 0.530 63.697 63.200 -0.054 0.000 0.769 26 S HN 0.104 nan 8.310 nan 0.000 0.533 27 V N 3.467 123.258 119.914 -0.205 0.000 2.271 27 V HA 0.321 4.441 4.120 -0.000 0.000 0.259 27 V C -1.629 174.169 176.094 -0.493 0.000 1.030 27 V CA -1.545 60.484 62.300 -0.452 0.000 0.957 27 V CB 0.867 32.408 31.823 -0.470 0.000 1.186 27 V HN 0.217 nan 8.190 nan 0.000 0.471 28 P HA -0.177 nan 4.420 nan 0.000 0.221 28 P C 1.084 178.341 177.300 -0.072 0.000 1.145 28 P CA 1.434 64.463 63.100 -0.119 0.000 0.795 28 P CB 0.073 31.770 31.700 -0.005 0.000 0.775 29 Y N -1.107 119.222 120.300 0.048 0.000 2.511 29 Y HA 0.350 4.900 4.550 -0.000 0.000 0.279 29 Y C 1.221 177.164 175.900 0.070 0.000 1.157 29 Y CA -1.037 57.096 58.100 0.056 0.000 1.300 29 Y CB -1.374 37.113 38.460 0.045 0.000 1.052 29 Y HN -0.123 nan 8.280 nan 0.000 0.529 30 Q N 2.759 122.434 119.800 -0.207 0.000 2.296 30 Q HA 0.435 4.775 4.340 -0.000 0.000 0.262 30 Q C -0.501 175.595 176.000 0.160 0.000 0.981 30 Q CA -0.472 55.320 55.803 -0.018 0.000 0.905 30 Q CB 1.211 29.832 28.738 -0.196 0.000 1.186 30 Q HN 0.345 nan 8.270 nan 0.000 0.399 31 V N 0.920 120.966 119.914 0.221 0.000 2.960 31 V HA 0.838 4.958 4.120 -0.000 0.000 0.315 31 V C -0.661 175.594 176.094 0.268 0.000 1.087 31 V CA -0.748 61.681 62.300 0.215 0.000 0.982 31 V CB 1.992 33.881 31.823 0.109 0.000 1.039 31 V HN 0.735 nan 8.190 nan 0.000 0.437 32 S N 2.719 118.474 115.700 0.092 0.000 2.454 32 S HA 0.705 5.175 4.470 -0.000 0.000 0.306 32 S C -0.682 173.790 174.600 -0.214 0.000 1.100 32 S CA -0.752 57.436 58.200 -0.020 0.000 1.087 32 S CB 0.658 63.649 63.200 -0.349 0.000 1.019 32 S HN 0.787 nan 8.310 nan 0.000 0.480 33 L N 4.740 125.702 121.223 -0.436 0.000 2.275 33 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 33 L C 0.337 176.722 176.870 -0.810 0.000 1.046 33 L CA -0.583 53.861 54.840 -0.660 0.000 0.805 33 L CB 1.054 42.547 42.059 -0.943 0.000 1.193 33 L HN 0.742 nan 8.230 nan 0.000 0.426 38 G N 0.531 109.174 108.800 -0.263 0.000 2.218 38 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.216 38 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.216 38 G C -0.223 174.724 174.900 0.080 0.000 0.994 38 G CA 0.563 45.623 45.100 -0.066 0.000 0.637 38 G HN 1.892 nan 8.290 nan 0.000 0.505 39 Y N -1.933 118.365 120.300 -0.002 0.000 2.662 39 Y HA 0.693 5.243 4.550 0.000 0.000 0.334 39 Y C -0.435 175.503 175.900 0.063 0.000 1.185 39 Y CA -1.441 56.669 58.100 0.016 0.000 1.074 39 Y CB 0.276 38.755 38.460 0.033 0.000 1.330 39 Y HN 0.316 nan 8.280 nan 0.000 0.458 40 H N 2.842 121.956 119.070 0.075 0.000 2.848 40 H HA 0.178 4.734 4.556 -0.000 0.000 0.317 40 H C -0.607 174.827 175.328 0.175 0.000 1.046 40 H CA 0.746 56.762 56.048 -0.053 0.000 1.470 40 H CB 0.892 30.566 29.762 -0.145 0.000 1.483 40 H HN 0.876 nan 8.280 nan 0.000 0.548 41 F N 2.079 121.654 119.950 -0.625 0.000 2.834 41 F HA 0.402 4.929 4.527 -0.000 0.000 0.332 41 F C -0.441 175.132 175.800 -0.379 0.000 1.056 41 F CA -0.669 57.143 58.000 -0.312 0.000 1.178 41 F CB 0.217 39.141 39.000 -0.127 0.000 1.037 41 F HN 0.328 nan 8.300 nan 0.000 0.580 42 c N 0.390 118.303 118.600 -1.144 0.000 3.306 42 c HA 0.783 5.353 4.570 -0.000 0.000 0.335 42 c C 0.546 174.401 174.090 -0.393 0.000 1.382 42 c CA -0.501 55.479 56.329 -0.580 0.000 1.254 42 c CB 1.209 43.420 42.510 -0.498 0.000 1.555 42 c HN 0.695 nan 8.230 nan 0.000 0.463 43 G N -0.334 108.432 108.800 -0.057 0.000 2.705 43 G HA2 0.857 4.817 3.960 -0.000 0.000 0.299 43 G HA3 0.857 4.817 3.960 -0.000 0.000 0.299 43 G C -0.425 174.485 174.900 0.016 0.000 1.315 43 G CA 0.103 45.266 45.100 0.105 0.000 1.045 43 G HN 1.451 nan 8.290 nan 0.000 0.517 44 G N -1.771 107.080 108.800 0.084 0.000 2.559 44 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 44 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 44 G C -1.403 173.580 174.900 0.139 0.000 1.424 44 G CA -0.301 44.843 45.100 0.074 0.000 0.786 44 G HN 0.890 nan 8.290 nan 0.000 0.485 45 S N -0.556 115.231 115.700 0.146 0.000 2.532 45 S HA 0.513 4.983 4.470 -0.000 0.000 0.299 45 S C -0.788 173.915 174.600 0.172 0.000 1.105 45 S CA -0.509 57.815 58.200 0.206 0.000 1.018 45 S CB 1.737 65.040 63.200 0.172 0.000 1.021 45 S HN 0.743 nan 8.310 nan 0.000 0.483 46 L N 4.909 126.253 121.223 0.202 0.000 2.361 46 L HA 0.420 4.760 4.340 -0.000 0.000 0.278 46 L C 0.628 177.582 176.870 0.141 0.000 1.113 46 L CA 0.276 55.215 54.840 0.165 0.000 0.849 46 L CB 0.044 42.199 42.059 0.161 0.000 1.155 46 L HN 0.821 nan 8.230 nan 0.000 0.452 47 I N 1.034 121.681 120.570 0.129 0.000 4.035 47 I HA 0.416 4.586 4.170 -0.000 0.000 0.321 47 I C -0.127 176.041 176.117 0.086 0.000 1.289 47 I CA -0.200 61.152 61.300 0.087 0.000 1.236 47 I CB 0.022 38.061 38.000 0.064 0.000 1.076 47 I HN 0.685 nan 8.210 nan 0.000 0.418 48 N N -0.122 118.656 118.700 0.131 0.000 2.927 48 N HA 0.082 4.822 4.740 -0.000 0.000 0.248 48 N C -0.070 175.525 175.510 0.142 0.000 1.443 48 N CA -0.131 52.994 53.050 0.126 0.000 0.870 48 N CB 0.427 38.985 38.487 0.119 0.000 1.444 48 N HN -0.009 nan 8.380 nan 0.000 0.519 49 D N -1.239 119.229 120.400 0.113 0.000 2.389 49 D HA -0.202 4.437 4.640 -0.000 0.000 0.221 49 D C 0.481 176.827 176.300 0.077 0.000 0.974 49 D CA 1.381 55.433 54.000 0.087 0.000 0.923 49 D CB 0.100 40.938 40.800 0.063 0.000 0.892 49 D HN 0.721 nan 8.370 nan 0.000 0.518 50 Q N -1.861 118.010 119.800 0.119 0.000 2.064 50 Q HA 0.211 4.551 4.340 -0.000 0.000 0.213 50 Q C -1.265 174.662 176.000 -0.122 0.000 0.779 50 Q CA -0.496 55.303 55.803 -0.005 0.000 1.032 50 Q CB 0.607 29.318 28.738 -0.045 0.000 1.203 50 Q HN 0.152 nan 8.270 nan 0.000 0.457 51 W N -0.106 121.197 121.300 0.004 0.000 2.998 51 W HA 0.597 5.257 4.660 -0.000 0.000 0.335 51 W C -0.965 175.563 176.519 0.014 0.000 1.110 51 W CA -0.614 56.731 57.345 -0.001 0.000 1.230 51 W CB 1.708 31.158 29.460 -0.016 0.000 1.405 51 W HN -0.293 nan 8.180 nan 0.000 0.493 52 V N 3.595 123.662 119.914 0.256 0.000 2.656 52 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 52 V C -0.925 175.280 176.094 0.185 0.000 1.051 52 V CA -1.158 61.245 62.300 0.171 0.000 0.893 52 V CB 1.902 33.778 31.823 0.088 0.000 0.999 52 V HN 0.314 nan 8.190 nan 0.000 0.426 53 V N 4.255 124.259 119.914 0.150 0.000 2.483 53 V HA 0.860 4.980 4.120 -0.000 0.000 0.295 53 V C 0.017 176.166 176.094 0.092 0.000 1.035 53 V CA 0.556 62.939 62.300 0.139 0.000 0.896 53 V CB 1.899 33.800 31.823 0.131 0.000 0.986 53 V HN 1.046 nan 8.190 nan 0.000 0.447 54 S N 4.335 120.075 115.700 0.065 0.000 2.973 54 S HA 0.886 5.356 4.470 -0.000 0.000 0.317 54 S C -0.591 173.980 174.600 -0.047 0.000 1.196 54 S CA 0.013 58.215 58.200 0.004 0.000 0.894 54 S CB 1.559 64.741 63.200 -0.030 0.000 1.292 54 S HN 1.434 nan 8.310 nan 0.000 0.614 55 A N 0.502 123.243 122.820 -0.132 0.000 2.312 55 A HA 0.772 5.092 4.320 -0.000 0.000 0.326 55 A C 1.052 178.434 177.584 -0.337 0.000 1.172 55 A CA 0.107 52.009 52.037 -0.225 0.000 0.821 55 A CB 0.670 19.511 19.000 -0.264 0.000 1.166 55 A HN 1.311 nan 8.150 nan 0.000 0.493 56 A N 1.103 123.628 122.820 -0.493 0.000 1.978 56 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 56 A C 1.756 178.877 177.584 -0.772 0.000 1.170 56 A CA 1.836 53.428 52.037 -0.741 0.000 0.636 56 A CB -1.003 17.205 19.000 -1.319 0.000 0.810 56 A HN 1.106 nan 8.150 nan 0.000 0.448 57 H N -2.090 116.511 119.070 -0.781 0.000 2.561 57 H HA -0.025 4.531 4.556 0.000 0.000 0.278 57 H C 1.180 176.462 175.328 -0.077 0.000 1.014 57 H CA 1.276 57.093 56.048 -0.384 0.000 1.211 57 H CB -0.515 28.948 29.762 -0.498 0.000 1.365 57 H HN 0.401 nan 8.280 nan 0.000 0.594 58 c N 1.145 119.541 118.600 -0.339 0.000 2.697 58 c HA 0.097 4.667 4.570 -0.000 0.000 0.267 58 c C 0.798 174.946 174.090 0.096 0.000 1.278 58 c CA -0.696 55.583 56.329 -0.084 0.000 1.708 58 c CB -2.258 40.160 42.510 -0.154 0.000 1.860 58 c HN 0.553 nan 8.230 nan 0.000 0.589 59 Y N 3.009 123.263 120.300 -0.076 0.000 2.702 59 Y HA 0.227 4.777 4.550 -0.000 0.000 0.336 59 Y C 0.443 176.314 175.900 -0.048 0.000 1.235 59 Y CA 1.016 59.091 58.100 -0.043 0.000 1.492 59 Y CB 0.194 38.617 38.460 -0.061 0.000 1.308 59 Y HN 0.240 nan 8.280 nan 0.000 0.589 60 K N 2.534 122.414 120.400 -0.867 0.000 2.536 60 K HA 0.181 4.501 4.320 -0.000 0.000 0.269 60 K C 0.576 176.624 176.600 -0.920 0.000 0.965 60 K CA -0.108 55.767 56.287 -0.687 0.000 0.860 60 K CB 2.071 34.259 32.500 -0.519 0.000 1.423 60 K HN 0.652 nan 8.250 nan 0.000 0.438 61 S N 0.908 116.324 115.700 -0.473 0.000 2.399 61 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 61 S C 0.534 174.992 174.600 -0.236 0.000 1.022 61 S CA 0.676 58.713 58.200 -0.273 0.000 0.983 61 S CB -0.071 63.074 63.200 -0.092 0.000 0.803 61 S HN 0.514 nan 8.310 nan 0.000 0.480 62 R N -0.223 120.134 120.500 -0.239 0.000 2.651 62 R HA 0.740 5.079 4.340 -0.000 0.000 0.278 62 R C -1.543 174.654 176.300 -0.171 0.000 1.010 62 R CA -0.490 55.507 56.100 -0.172 0.000 0.896 62 R CB 1.865 32.089 30.300 -0.126 0.000 1.211 62 R HN 0.210 nan 8.270 nan 0.000 0.456 63 I N 1.506 122.001 120.570 -0.125 0.000 2.607 63 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 63 I C -0.461 175.603 176.117 -0.088 0.000 1.129 63 I CA -0.728 60.531 61.300 -0.069 0.000 1.042 63 I CB 2.537 40.519 38.000 -0.030 0.000 1.242 63 I HN 0.511 nan 8.210 nan 0.000 0.421 67 R N 4.306 124.745 120.500 -0.102 0.000 2.288 67 R HA 0.779 5.119 4.340 -0.000 0.000 0.326 67 R C -1.270 175.084 176.300 0.091 0.000 0.959 67 R CA -0.589 55.504 56.100 -0.011 0.000 0.834 67 R CB 1.630 31.748 30.300 -0.303 0.000 1.157 67 R HN 0.501 nan 8.270 nan 0.000 0.470 68 L N 0.392 121.721 121.223 0.176 0.000 2.332 68 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 68 L C 1.320 178.276 176.870 0.145 0.000 1.016 68 L CA -0.171 54.754 54.840 0.142 0.000 0.809 68 L CB 1.565 43.688 42.059 0.107 0.000 1.280 68 L HN 0.828 nan 8.230 nan 0.000 0.447 69 G N -0.425 108.450 108.800 0.126 0.000 2.160 69 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.251 69 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.251 69 G C 0.145 175.132 174.900 0.146 0.000 1.008 69 G CA -0.219 44.944 45.100 0.104 0.000 0.724 69 G HN 0.485 nan 8.290 nan 0.000 0.514 70 E N -1.039 119.292 120.200 0.218 0.000 2.313 70 E HA 0.530 4.880 4.350 -0.000 0.000 0.272 70 E C 0.761 177.633 176.600 0.454 0.000 1.038 70 E CA -0.382 56.176 56.400 0.264 0.000 0.863 70 E CB 1.633 31.399 29.700 0.110 0.000 1.060 70 E HN 0.471 nan 8.360 nan 0.000 0.402 71 H N 1.524 120.758 119.070 0.272 0.000 2.258 71 H HA 0.122 4.678 4.556 -0.000 0.000 0.185 71 H C -0.081 175.454 175.328 0.345 0.000 0.986 71 H CA 0.118 56.336 56.048 0.282 0.000 1.166 71 H CB 0.340 30.181 29.762 0.133 0.000 1.161 71 H HN 0.315 nan 8.280 nan 0.000 0.420 72 N N 1.893 120.652 118.700 0.097 0.000 2.406 72 N HA 0.053 4.793 4.740 -0.000 0.000 0.251 72 N C 1.108 176.603 175.510 -0.025 0.000 1.069 72 N CA 0.027 53.078 53.050 0.002 0.000 0.947 72 N CB 0.354 38.849 38.487 0.013 0.000 1.111 72 N HN 0.621 nan 8.380 nan 0.000 0.497 73 I N 0.231 120.697 120.570 -0.173 0.000 3.176 73 I HA 0.036 4.206 4.170 -0.000 0.000 0.275 73 I C 0.394 176.413 176.117 -0.163 0.000 1.298 73 I CA 0.645 61.744 61.300 -0.334 0.000 1.445 73 I CB -0.065 37.483 38.000 -0.753 0.000 1.075 73 I HN 0.216 nan 8.210 nan 0.000 0.482 74 N N 0.744 119.394 118.700 -0.084 0.000 2.184 74 N HA 0.272 5.012 4.740 -0.000 0.000 0.206 74 N C -0.406 175.103 175.510 -0.001 0.000 1.151 74 N CA 0.241 53.270 53.050 -0.036 0.000 0.878 74 N CB 1.998 40.467 38.487 -0.029 0.000 1.014 74 N HN 0.167 nan 8.380 nan 0.000 0.512 75 V N 1.705 121.626 119.914 0.011 0.000 2.638 75 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 75 V C -0.191 175.927 176.094 0.041 0.000 1.052 75 V CA -0.769 61.547 62.300 0.027 0.000 0.885 75 V CB 2.779 34.618 31.823 0.027 0.000 0.999 75 V HN -0.019 nan 8.190 nan 0.000 0.424 76 L N 4.291 125.535 121.223 0.036 0.000 2.385 76 L HA 0.354 4.694 4.340 -0.000 0.000 0.281 76 L C 1.101 177.980 176.870 0.015 0.000 1.106 76 L CA 0.267 55.120 54.840 0.022 0.000 0.856 76 L CB 0.419 42.478 42.059 0.000 0.000 1.186 76 L HN 0.742 nan 8.230 nan 0.000 0.453 77 E N 2.270 122.485 120.200 0.024 0.000 2.476 77 E HA 0.136 4.486 4.350 -0.000 0.000 0.199 77 E C 1.378 177.983 176.600 0.008 0.000 1.021 77 E CA 0.492 56.910 56.400 0.029 0.000 0.907 77 E CB 0.626 30.366 29.700 0.067 0.000 0.974 77 E HN 1.003 nan 8.360 nan 0.000 0.489 78 G N 1.541 110.330 108.800 -0.019 0.000 2.184 78 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.206 78 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.206 78 G C 0.584 175.461 174.900 -0.040 0.000 0.995 78 G CA -0.072 45.008 45.100 -0.034 0.000 0.651 78 G HN 0.170 nan 8.290 nan 0.000 0.511 79 N N 0.615 119.299 118.700 -0.028 0.000 2.177 79 N HA 0.184 4.923 4.740 -0.000 0.000 0.218 79 N C -0.047 175.443 175.510 -0.033 0.000 1.182 79 N CA 0.091 53.128 53.050 -0.022 0.000 0.882 79 N CB 0.812 39.303 38.487 0.007 0.000 1.052 79 N HN 0.514 nan 8.380 nan 0.000 0.519 80 E N 1.131 121.278 120.200 -0.089 0.000 2.383 80 E HA 0.195 4.545 4.350 -0.000 0.000 0.264 80 E C -0.186 176.275 176.600 -0.232 0.000 1.050 80 E CA 0.397 56.710 56.400 -0.146 0.000 0.896 80 E CB 0.912 30.405 29.700 -0.345 0.000 0.982 80 E HN 0.034 nan 8.360 nan 0.000 0.424 81 Q N 1.879 121.618 119.800 -0.102 0.000 2.275 81 Q HA 0.345 4.685 4.340 -0.000 0.000 0.266 81 Q C -1.345 174.769 176.000 0.190 0.000 1.002 81 Q CA -0.594 55.178 55.803 -0.053 0.000 0.761 81 Q CB 1.144 29.888 28.738 0.009 0.000 1.255 81 Q HN 0.371 nan 8.270 nan 0.000 0.446 82 F N 2.039 121.970 119.950 -0.033 0.000 2.411 82 F HA 0.545 5.072 4.527 0.000 0.000 0.352 82 F C -0.051 175.723 175.800 -0.044 0.000 1.123 82 F CA -1.260 56.713 58.000 -0.044 0.000 1.044 82 F CB 1.396 40.367 39.000 -0.048 0.000 1.135 82 F HN 0.128 nan 8.300 nan 0.000 0.461 83 V N 3.562 123.552 119.914 0.128 0.000 2.686 83 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 83 V C -0.256 175.831 176.094 -0.012 0.000 1.065 83 V CA -1.167 61.157 62.300 0.039 0.000 0.894 83 V CB 2.108 33.939 31.823 0.013 0.000 1.004 83 V HN 0.530 nan 8.190 nan 0.000 0.424 84 N N 2.301 120.984 118.700 -0.029 0.000 2.525 84 N HA 0.504 5.244 4.740 -0.000 0.000 0.271 84 N C 0.156 175.618 175.510 -0.081 0.000 1.194 84 N CA -0.088 52.928 53.050 -0.057 0.000 0.964 84 N CB 1.582 40.038 38.487 -0.053 0.000 1.126 84 N HN 0.942 nan 8.380 nan 0.000 0.452 85 A N 0.712 123.476 122.820 -0.094 0.000 2.409 85 A HA 0.502 4.822 4.320 -0.000 0.000 0.262 85 A C 0.938 178.453 177.584 -0.116 0.000 1.113 85 A CA -0.018 51.950 52.037 -0.116 0.000 0.790 85 A CB 0.171 19.107 19.000 -0.107 0.000 1.046 85 A HN 0.756 nan 8.150 nan 0.000 0.496 86 A N 3.020 125.751 122.820 -0.149 0.000 1.901 86 A HA 0.260 4.580 4.320 -0.000 0.000 0.210 86 A C 0.948 178.464 177.584 -0.114 0.000 1.208 86 A CA 0.867 52.826 52.037 -0.129 0.000 0.644 86 A CB 0.086 18.993 19.000 -0.155 0.000 0.863 86 A HN 0.703 nan 8.150 nan 0.000 0.454 87 K N -0.095 120.210 120.400 -0.158 0.000 2.397 87 K HA 0.669 4.989 4.320 -0.000 0.000 0.253 87 K C -1.700 174.870 176.600 -0.049 0.000 0.932 87 K CA -0.183 56.051 56.287 -0.088 0.000 0.795 87 K CB 2.189 34.630 32.500 -0.100 0.000 1.159 87 K HN 0.230 nan 8.250 nan 0.000 0.424 88 I N 4.888 125.491 120.570 0.054 0.000 2.437 88 I HA 0.341 4.510 4.170 -0.000 0.000 0.279 88 I C -0.635 175.623 176.117 0.236 0.000 1.028 88 I CA -0.541 60.836 61.300 0.127 0.000 1.142 88 I CB 0.967 39.020 38.000 0.089 0.000 1.266 88 I HN 0.410 nan 8.210 nan 0.000 0.461 89 I N 6.472 127.180 120.570 0.230 0.000 2.359 89 I HA 0.318 4.487 4.170 -0.000 0.000 0.284 89 I C 0.080 176.377 176.117 0.301 0.000 1.018 89 I CA -0.646 60.803 61.300 0.249 0.000 1.173 89 I CB 0.796 38.944 38.000 0.246 0.000 1.326 89 I HN 0.457 nan 8.210 nan 0.000 0.462 90 K N 4.005 124.522 120.400 0.194 0.000 2.202 90 K HA 0.208 4.528 4.320 -0.000 0.000 0.264 90 K C 0.302 177.010 176.600 0.180 0.000 1.010 90 K CA -0.672 55.680 56.287 0.108 0.000 0.940 90 K CB 0.633 33.096 32.500 -0.062 0.000 0.983 90 K HN 0.450 nan 8.250 nan 0.000 0.475 91 H N 4.496 123.508 119.070 -0.096 0.000 3.034 91 H HA -0.018 4.538 4.556 -0.000 0.000 0.324 91 H C -1.583 173.709 175.328 -0.061 0.000 1.015 91 H CA -1.149 54.675 56.048 -0.373 0.000 1.429 91 H CB 1.057 30.383 29.762 -0.727 0.000 1.429 91 H HN 0.449 nan 8.280 nan 0.000 0.585 92 P HA -0.138 nan 4.420 nan 0.000 0.219 92 P C 0.025 177.397 177.300 0.120 0.000 1.146 92 P CA 1.371 64.473 63.100 0.003 0.000 0.808 92 P CB 0.305 31.988 31.700 -0.028 0.000 0.779 93 N N -1.297 117.591 118.700 0.313 0.000 2.279 93 N HA 0.096 4.836 4.740 -0.000 0.000 0.226 93 N C -0.077 175.544 175.510 0.186 0.000 1.126 93 N CA -0.546 52.647 53.050 0.238 0.000 0.846 93 N CB -0.390 38.230 38.487 0.222 0.000 1.050 93 N HN 0.045 nan 8.380 nan 0.000 0.502 94 F N 2.112 122.097 119.950 0.059 0.000 2.578 94 F HA 0.074 4.601 4.527 0.000 0.000 0.376 94 F C 0.204 175.998 175.800 -0.010 0.000 1.085 94 F CA -0.653 57.335 58.000 -0.021 0.000 1.260 94 F CB 0.418 39.391 39.000 -0.045 0.000 1.095 94 F HN -0.006 nan 8.300 nan 0.000 0.573 95 D N 6.512 126.514 120.400 -0.662 0.000 2.441 95 D HA 0.165 4.804 4.640 -0.000 0.000 0.231 95 D C 1.055 176.801 176.300 -0.924 0.000 1.073 95 D CA -0.552 53.084 54.000 -0.607 0.000 0.850 95 D CB 0.893 41.535 40.800 -0.263 0.000 1.062 95 D HN 0.774 nan 8.370 nan 0.000 0.524 96 R N 2.818 122.772 120.500 -0.909 0.000 2.193 96 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 96 R C 0.602 176.839 176.300 -0.105 0.000 1.110 96 R CA 0.794 56.610 56.100 -0.474 0.000 0.988 96 R CB 0.108 30.302 30.300 -0.176 0.000 0.871 96 R HN 0.241 nan 8.270 nan 0.000 0.458 97 E N 1.081 121.162 120.200 -0.198 0.000 2.076 97 E HA -0.076 4.273 4.350 -0.000 0.000 0.190 97 E C 1.877 178.304 176.600 -0.288 0.000 0.979 97 E CA 2.018 58.297 56.400 -0.201 0.000 0.807 97 E CB 0.011 29.612 29.700 -0.165 0.000 0.761 97 E HN 0.614 nan 8.360 nan 0.000 0.454 98 T N -3.345 111.062 114.554 -0.244 0.000 3.022 98 T HA 0.005 4.355 4.350 -0.000 0.000 0.250 98 T C 0.302 174.858 174.700 -0.239 0.000 1.060 98 T CA -0.206 61.717 62.100 -0.295 0.000 1.013 98 T CB 0.007 68.775 68.868 -0.166 0.000 0.982 98 T HN -0.016 nan 8.240 nan 0.000 0.508 99 Y N 0.699 120.817 120.300 -0.304 0.000 4.490 99 Y HA -0.156 4.394 4.550 0.000 0.000 0.233 99 Y C 0.431 176.380 175.900 0.082 0.000 1.101 99 Y CA -0.374 57.690 58.100 -0.062 0.000 2.010 99 Y CB -2.788 35.599 38.460 -0.122 0.000 1.622 99 Y HN 0.445 nan 8.280 nan 0.000 0.675 100 N N 1.768 120.540 118.700 0.121 0.000 2.492 100 N HA 0.189 4.929 4.740 -0.000 0.000 0.262 100 N C 0.299 175.885 175.510 0.127 0.000 1.202 100 N CA 1.010 54.131 53.050 0.119 0.000 0.926 100 N CB 0.015 38.526 38.487 0.041 0.000 1.078 100 N HN 0.319 nan 8.380 nan 0.000 0.454 101 N N 0.298 119.056 118.700 0.097 0.000 2.758 101 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 101 N C -1.533 173.946 175.510 -0.051 0.000 1.076 101 N CA 0.462 53.455 53.050 -0.095 0.000 0.696 101 N CB -0.982 37.345 38.487 -0.266 0.000 0.979 101 N HN 0.582 nan 8.380 nan 0.000 0.550 102 D N 1.211 121.627 120.400 0.027 0.000 2.551 102 D HA 0.366 5.006 4.640 -0.000 0.000 0.223 102 D C -0.423 175.732 176.300 -0.241 0.000 1.144 102 D CA 0.181 54.153 54.000 -0.048 0.000 1.025 102 D CB 0.001 40.865 40.800 0.107 0.000 1.085 102 D HN 0.478 nan 8.370 nan 0.000 0.506 103 I N 1.844 122.199 120.570 -0.359 0.000 2.827 103 I HA 0.448 4.618 4.170 -0.000 0.000 0.298 103 I C -1.736 174.285 176.117 -0.159 0.000 1.235 103 I CA -0.884 60.232 61.300 -0.306 0.000 1.021 103 I CB 1.840 39.514 38.000 -0.543 0.000 1.259 103 I HN 0.130 nan 8.210 nan 0.000 0.427 104 M N 7.382 127.003 119.600 0.034 0.000 2.470 104 M HA 0.541 5.021 4.480 -0.000 0.000 0.285 104 M C -2.327 174.138 176.300 0.275 0.000 1.213 104 M CA -0.606 54.806 55.300 0.187 0.000 0.901 104 M CB 2.332 34.957 32.600 0.041 0.000 1.718 104 M HN 0.521 nan 8.290 nan 0.000 0.469 105 L N 4.469 125.898 121.223 0.343 0.000 2.346 105 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 105 L C -1.191 175.852 176.870 0.288 0.000 1.006 105 L CA -0.712 54.323 54.840 0.325 0.000 0.817 105 L CB 2.225 44.461 42.059 0.296 0.000 1.272 105 L HN 0.671 nan 8.230 nan 0.000 0.421 106 I N 3.282 123.987 120.570 0.224 0.000 2.418 106 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 106 I C -0.314 175.657 176.117 -0.244 0.000 1.008 106 I CA -0.559 60.748 61.300 0.012 0.000 1.104 106 I CB 1.909 39.902 38.000 -0.011 0.000 1.264 106 I HN 0.482 nan 8.210 nan 0.000 0.438 107 K N 7.518 127.534 120.400 -0.639 0.000 2.234 107 K HA 0.527 4.847 4.320 -0.000 0.000 0.277 107 K C -0.758 175.497 176.600 -0.575 0.000 1.038 107 K CA -0.569 54.999 56.287 -1.198 0.000 0.888 107 K CB 0.928 32.472 32.500 -1.594 0.000 1.091 107 K HN 0.563 nan 8.250 nan 0.000 0.467 108 L N 3.157 124.111 121.223 -0.449 0.000 2.439 108 L HA 0.026 4.366 4.340 -0.000 0.000 0.269 108 L C 1.754 178.496 176.870 -0.214 0.000 1.179 108 L CA -0.244 54.450 54.840 -0.243 0.000 0.828 108 L CB 1.191 43.159 42.059 -0.153 0.000 1.106 108 L HN 0.847 nan 8.230 nan 0.000 0.467 109 S N -0.217 115.399 115.700 -0.140 0.000 2.442 109 S HA -0.059 4.411 4.470 -0.000 0.000 0.236 109 S C 0.596 175.145 174.600 -0.085 0.000 1.007 109 S CA 0.468 58.604 58.200 -0.107 0.000 0.965 109 S CB -0.307 62.847 63.200 -0.075 0.000 0.773 109 S HN 0.761 nan 8.310 nan 0.000 0.504 110 S N 0.159 115.812 115.700 -0.078 0.000 2.547 110 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 110 S C -3.495 171.077 174.600 -0.046 0.000 1.150 110 S CA -1.623 56.545 58.200 -0.053 0.000 0.850 110 S CB 1.542 64.722 63.200 -0.033 0.000 1.118 110 S HN 0.097 nan 8.310 nan 0.000 0.461 111 P HA 0.304 nan 4.420 nan 0.000 0.271 111 P C 0.297 177.597 177.300 0.001 0.000 1.218 111 P CA -0.327 62.768 63.100 -0.008 0.000 0.780 111 P CB 0.740 32.446 31.700 0.009 0.000 0.901 112 V N 0.243 120.164 119.914 0.012 0.000 3.170 112 V HA 0.398 4.518 4.120 -0.000 0.000 0.309 112 V C 0.247 176.352 176.094 0.019 0.000 1.071 112 V CA -0.769 61.541 62.300 0.017 0.000 1.063 112 V CB 0.386 32.227 31.823 0.030 0.000 1.123 112 V HN 0.308 nan 8.190 nan 0.000 0.464 113 K N 2.781 123.190 120.400 0.014 0.000 2.284 113 K HA 0.487 4.807 4.320 -0.000 0.000 0.287 113 K C -0.797 175.816 176.600 0.021 0.000 1.081 113 K CA -0.213 56.082 56.287 0.013 0.000 0.910 113 K CB 0.888 33.390 32.500 0.003 0.000 1.088 113 K HN 0.581 nan 8.250 nan 0.000 0.478 114 L N 4.876 126.115 121.223 0.026 0.000 2.367 114 L HA 0.197 4.537 4.340 -0.000 0.000 0.275 114 L C 0.671 177.557 176.870 0.026 0.000 1.129 114 L CA -0.002 54.858 54.840 0.033 0.000 0.839 114 L CB 0.086 42.168 42.059 0.039 0.000 1.133 114 L HN 0.844 nan 8.230 nan 0.000 0.453 115 N N 1.898 120.615 118.700 0.028 0.000 3.344 115 N HA 0.329 5.069 4.740 -0.000 0.000 0.296 115 N C 0.388 175.912 175.510 0.024 0.000 1.571 115 N CA -0.376 52.686 53.050 0.021 0.000 0.844 115 N CB 1.345 39.839 38.487 0.013 0.000 1.718 115 N HN 0.362 nan 8.380 nan 0.000 0.589 116 A N 0.446 123.277 122.820 0.017 0.000 1.940 116 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 116 A C 1.980 179.573 177.584 0.015 0.000 1.176 116 A CA 1.282 53.329 52.037 0.017 0.000 0.631 116 A CB -0.649 18.356 19.000 0.009 0.000 0.814 116 A HN 0.651 nan 8.150 nan 0.000 0.446 117 R N -1.539 118.969 120.500 0.012 0.000 2.280 117 R HA 0.218 4.558 4.340 -0.000 0.000 0.195 117 R C -0.718 175.596 176.300 0.023 0.000 0.935 117 R CA 0.263 56.369 56.100 0.010 0.000 1.033 117 R CB 0.473 30.777 30.300 0.008 0.000 0.964 117 R HN 0.256 nan 8.270 nan 0.000 0.489 118 V N 1.181 121.116 119.914 0.034 0.000 2.398 118 V HA 0.595 4.715 4.120 -0.000 0.000 0.282 118 V C -0.655 175.477 176.094 0.063 0.000 1.014 118 V CA -0.716 61.614 62.300 0.050 0.000 0.838 118 V CB 1.234 33.085 31.823 0.047 0.000 1.018 118 V HN 0.206 nan 8.190 nan 0.000 0.432 119 A N 3.103 125.976 122.820 0.087 0.000 2.527 119 A HA 0.969 5.289 4.320 -0.000 0.000 0.293 119 A C 0.008 177.687 177.584 0.157 0.000 1.117 119 A CA -0.399 51.702 52.037 0.107 0.000 0.723 119 A CB 1.945 21.006 19.000 0.103 0.000 1.313 119 A HN 0.749 nan 8.150 nan 0.000 0.411 120 T N -1.537 113.094 114.554 0.128 0.000 2.899 120 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 120 T C -0.226 174.530 174.700 0.093 0.000 1.004 120 T CA -0.522 61.650 62.100 0.120 0.000 1.043 120 T CB 1.315 70.230 68.868 0.078 0.000 1.013 120 T HN 1.568 nan 8.240 nan 0.000 0.518 121 V N 1.099 121.022 119.914 0.015 0.000 2.628 121 V HA 0.751 4.871 4.120 -0.000 0.000 0.306 121 V C 0.219 176.253 176.094 -0.099 0.000 1.045 121 V CA -0.845 61.362 62.300 -0.155 0.000 0.905 121 V CB 1.145 32.626 31.823 -0.570 0.000 0.997 121 V HN 1.411 nan 8.190 nan 0.000 0.436 122 A N 6.345 129.108 122.820 -0.095 0.000 2.386 122 A HA 0.630 4.950 4.320 -0.000 0.000 0.248 122 A C -0.155 177.394 177.584 -0.057 0.000 1.082 122 A CA -0.375 51.628 52.037 -0.056 0.000 0.789 122 A CB 0.186 19.160 19.000 -0.042 0.000 1.025 122 A HN 0.908 nan 8.150 nan 0.000 0.490 123 L N 2.446 123.652 121.223 -0.028 0.000 2.439 123 L HA 0.328 4.668 4.340 -0.000 0.000 0.261 123 L C -1.710 175.155 176.870 -0.008 0.000 1.153 123 L CA -1.797 53.037 54.840 -0.009 0.000 0.808 123 L CB 0.757 42.820 42.059 0.007 0.000 1.126 123 L HN 0.539 nan 8.230 nan 0.000 0.460 124 P HA 0.089 nan 4.420 nan 0.000 0.271 124 P C -0.796 176.507 177.300 0.006 0.000 1.216 124 P CA -0.192 62.910 63.100 0.003 0.000 0.776 124 P CB 1.104 32.814 31.700 0.016 0.000 0.881 128 c N 2.742 121.343 118.600 0.001 0.000 2.464 128 c HA 0.779 5.349 4.570 -0.000 0.000 0.370 128 c C 1.435 175.523 174.090 -0.003 0.000 1.267 128 c CA 0.180 56.511 56.329 0.003 0.000 1.781 128 c CB -1.002 41.510 42.510 0.003 0.000 2.431 128 c HN 1.033 nan 8.230 nan 0.000 0.556 129 A N 7.422 130.239 122.820 -0.007 0.000 2.445 129 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 129 A C -1.291 176.284 177.584 -0.015 0.000 1.075 129 A CA -0.485 51.543 52.037 -0.014 0.000 0.777 129 A CB -0.142 18.845 19.000 -0.022 0.000 1.013 129 A HN 0.773 nan 8.150 nan 0.000 0.493 133 G N 0.436 109.207 108.800 -0.048 0.000 2.213 133 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.226 133 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.226 133 G C 0.483 175.357 174.900 -0.043 0.000 0.992 133 G CA 0.524 45.597 45.100 -0.044 0.000 0.632 133 G HN 1.678 nan 8.290 nan 0.000 0.511 134 T N 3.073 117.599 114.554 -0.046 0.000 2.888 134 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 134 T C 0.263 174.932 174.700 -0.052 0.000 1.001 134 T CA 0.212 62.288 62.100 -0.041 0.000 1.147 134 T CB 1.243 70.086 68.868 -0.041 0.000 0.931 134 T HN 0.252 nan 8.240 nan 0.000 0.541 135 Q N 1.714 121.493 119.800 -0.034 0.000 2.261 135 Q HA 0.424 4.764 4.340 -0.000 0.000 0.252 135 Q C -0.432 175.553 176.000 -0.026 0.000 0.915 135 Q CA -0.170 55.617 55.803 -0.027 0.000 0.915 135 Q CB 1.196 29.934 28.738 -0.000 0.000 1.204 135 Q HN 0.752 nan 8.270 nan 0.000 0.421 136 c N 1.544 120.124 118.600 -0.033 0.000 3.213 136 c HA 0.676 5.246 4.570 -0.000 0.000 0.319 136 c C -0.727 173.366 174.090 0.005 0.000 1.386 136 c CA -0.878 55.433 56.329 -0.030 0.000 1.494 136 c CB 1.483 43.943 42.510 -0.085 0.000 1.905 136 c HN 0.769 nan 8.230 nan 0.000 0.456 137 L N 1.792 123.025 121.223 0.017 0.000 2.349 137 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 137 L C -0.940 175.943 176.870 0.023 0.000 0.996 137 L CA -0.120 54.747 54.840 0.046 0.000 0.825 137 L CB 0.581 42.691 42.059 0.086 0.000 1.243 137 L HN 0.595 nan 8.230 nan 0.000 0.412 138 I N 4.038 124.610 120.570 0.002 0.000 2.460 138 I HA 0.698 4.868 4.170 -0.000 0.000 0.298 138 I C -0.170 175.925 176.117 -0.036 0.000 0.989 138 I CA -0.379 60.923 61.300 0.003 0.000 1.173 138 I CB 1.926 39.938 38.000 0.020 0.000 1.338 138 I HN 0.756 nan 8.210 nan 0.000 0.456 139 S N 3.068 118.744 115.700 -0.040 0.000 2.607 139 S HA 1.002 5.472 4.470 -0.000 0.000 0.273 139 S C -0.551 173.947 174.600 -0.170 0.000 1.148 139 S CA -0.664 57.439 58.200 -0.161 0.000 0.833 139 S CB 2.423 65.487 63.200 -0.227 0.000 1.130 139 S HN 1.185 nan 8.310 nan 0.000 0.470 140 G N -0.386 108.211 108.800 -0.339 0.000 2.321 140 G HA2 0.365 4.325 3.960 -0.000 0.000 0.298 140 G HA3 0.365 4.325 3.960 -0.000 0.000 0.298 140 G C -1.487 173.168 174.900 -0.408 0.000 1.385 140 G CA -0.809 44.110 45.100 -0.302 0.000 0.856 140 G HN 0.656 nan 8.290 nan 0.000 0.584 141 W N 1.304 122.512 121.300 -0.154 0.000 3.015 141 W HA 0.411 5.071 4.660 -0.000 0.000 0.429 141 W C 1.045 177.484 176.519 -0.134 0.000 0.976 141 W CA -0.143 57.031 57.345 -0.286 0.000 2.086 141 W CB 0.891 29.930 29.460 -0.703 0.000 1.125 141 W HN 0.824 nan 8.180 nan 0.000 0.721 142 G N 1.184 110.084 108.800 0.166 0.000 2.611 142 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.273 142 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.273 142 G C 0.051 175.019 174.900 0.114 0.000 1.305 142 G CA -0.424 44.787 45.100 0.185 0.000 1.010 142 G HN -0.017 nan 8.290 nan 0.000 0.509 143 N N -0.727 118.039 118.700 0.109 0.000 2.357 143 N HA -0.023 4.717 4.740 -0.000 0.000 0.257 143 N C 1.491 177.031 175.510 0.051 0.000 1.250 143 N CA 0.816 53.911 53.050 0.075 0.000 0.862 143 N CB 0.893 39.422 38.487 0.070 0.000 1.066 143 N HN 0.474 nan 8.380 nan 0.000 0.468 144 T N 0.684 115.260 114.554 0.037 0.000 3.069 144 T HA 0.255 4.605 4.350 -0.000 0.000 0.252 144 T C 0.711 175.425 174.700 0.023 0.000 1.053 144 T CA -0.107 62.007 62.100 0.023 0.000 0.964 144 T CB -0.224 68.651 68.868 0.013 0.000 1.005 144 T HN 0.278 nan 8.240 nan 0.000 0.532 145 L N 1.787 123.025 121.223 0.025 0.000 2.334 145 L HA 0.489 4.829 4.340 -0.000 0.000 0.276 145 L C 1.387 178.269 176.870 0.021 0.000 1.014 145 L CA -0.849 54.003 54.840 0.021 0.000 0.815 145 L CB 1.963 44.032 42.059 0.018 0.000 1.268 145 L HN 0.163 nan 8.230 nan 0.000 0.428 146 S N -0.731 114.980 115.700 0.018 0.000 2.527 146 S HA 0.026 4.496 4.470 -0.000 0.000 0.222 146 S C 0.615 175.219 174.600 0.007 0.000 0.985 146 S CA -0.118 58.092 58.200 0.017 0.000 0.921 146 S CB 0.183 63.397 63.200 0.023 0.000 0.772 146 S HN 0.528 nan 8.310 nan 0.000 0.529 147 S N -0.322 115.382 115.700 0.007 0.000 2.614 147 S HA 0.617 5.086 4.470 -0.000 0.000 0.275 147 S C 0.020 174.623 174.600 0.005 0.000 1.161 147 S CA 0.209 58.410 58.200 0.002 0.000 0.969 147 S CB 0.756 63.959 63.200 0.004 0.000 1.059 147 S HN 1.490 nan 8.310 nan 0.000 0.482 148 G N 2.115 110.917 108.800 0.003 0.000 2.660 148 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.215 148 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.215 148 G C -1.307 173.600 174.900 0.012 0.000 1.345 148 G CA -0.311 44.792 45.100 0.006 0.000 0.877 148 G HN 1.568 nan 8.290 nan 0.000 0.549 149 V N 0.532 120.454 119.914 0.014 0.000 2.686 149 V HA 0.731 4.851 4.120 -0.000 0.000 0.306 149 V C -0.236 175.872 176.094 0.023 0.000 1.065 149 V CA -0.294 62.020 62.300 0.023 0.000 0.894 149 V CB 2.093 33.931 31.823 0.024 0.000 1.004 149 V HN 1.205 nan 8.190 nan 0.000 0.424 150 N N 2.465 121.183 118.700 0.030 0.000 2.500 150 N HA 0.365 5.105 4.740 -0.000 0.000 0.291 150 N C -1.074 174.461 175.510 0.042 0.000 1.092 150 N CA -0.455 52.613 53.050 0.029 0.000 0.890 150 N CB 1.891 40.392 38.487 0.023 0.000 1.466 150 N HN 0.730 nan 8.380 nan 0.000 0.507 151 E N 3.742 123.970 120.200 0.046 0.000 2.115 151 E HA 0.305 4.655 4.350 -0.000 0.000 0.282 151 E C -2.099 174.532 176.600 0.052 0.000 0.987 151 E CA -1.735 54.704 56.400 0.064 0.000 0.797 151 E CB 1.137 30.882 29.700 0.076 0.000 1.086 151 E HN 0.488 nan 8.360 nan 0.000 0.397 152 P HA 0.093 nan 4.420 nan 0.000 0.278 152 P C -0.355 176.996 177.300 0.086 0.000 1.238 152 P CA -0.295 62.837 63.100 0.054 0.000 0.794 152 P CB 1.388 33.107 31.700 0.032 0.000 0.955 153 D N 0.778 121.207 120.400 0.048 0.000 2.137 153 D HA 0.039 4.679 4.640 -0.000 0.000 0.202 153 D C 0.799 177.151 176.300 0.086 0.000 0.970 153 D CA 1.101 55.121 54.000 0.033 0.000 0.837 153 D CB 0.058 40.858 40.800 -0.001 0.000 0.981 153 D HN 0.337 nan 8.370 nan 0.000 0.475 154 L N 1.328 122.555 121.223 0.007 0.000 2.334 154 L HA 0.250 4.590 4.340 -0.000 0.000 0.277 154 L C 0.040 176.788 176.870 -0.204 0.000 1.075 154 L CA -1.135 53.599 54.840 -0.177 0.000 0.804 154 L CB 1.360 43.236 42.059 -0.306 0.000 1.174 154 L HN -0.083 nan 8.230 nan 0.000 0.438 155 L N 3.270 124.259 121.223 -0.390 0.000 2.559 155 L HA 0.015 4.355 4.340 -0.000 0.000 0.274 155 L C -0.004 176.576 176.870 -0.482 0.000 1.205 155 L CA 0.736 55.071 54.840 -0.842 0.000 0.907 155 L CB 0.073 41.684 42.059 -0.747 0.000 1.153 155 L HN 0.503 nan 8.230 nan 0.000 0.490 156 Q N 4.271 123.761 119.800 -0.518 0.000 2.235 156 Q HA 0.423 4.763 4.340 -0.000 0.000 0.256 156 Q C -0.877 174.872 176.000 -0.419 0.000 0.951 156 Q CA -0.335 55.248 55.803 -0.366 0.000 0.890 156 Q CB 1.872 30.459 28.738 -0.251 0.000 1.279 156 Q HN 0.729 nan 8.270 nan 0.000 0.444 157 c N 1.820 120.083 118.600 -0.562 0.000 2.614 157 c HA 0.781 5.351 4.570 -0.000 0.000 0.320 157 c C -0.851 172.859 174.090 -0.634 0.000 1.200 157 c CA -0.614 55.312 56.329 -0.672 0.000 1.700 157 c CB 1.592 43.495 42.510 -1.010 0.000 2.275 157 c HN 0.755 nan 8.230 nan 0.000 0.492 158 L N 2.845 123.915 121.223 -0.256 0.000 2.516 158 L HA 0.511 4.851 4.340 -0.000 0.000 0.267 158 L C -1.509 175.452 176.870 0.153 0.000 0.957 158 L CA 0.087 54.941 54.840 0.023 0.000 0.860 158 L CB 1.557 43.655 42.059 0.065 0.000 1.265 158 L HN 0.583 nan 8.230 nan 0.000 0.403 159 D N 4.872 125.447 120.400 0.291 0.000 2.295 159 D HA 0.697 5.337 4.640 -0.000 0.000 0.248 159 D C -0.404 176.064 176.300 0.280 0.000 1.154 159 D CA 0.329 54.474 54.000 0.241 0.000 0.857 159 D CB 1.771 42.712 40.800 0.235 0.000 1.117 159 D HN 0.764 nan 8.370 nan 0.000 0.468 160 A N 3.655 126.548 122.820 0.122 0.000 2.549 160 A HA 0.717 5.036 4.320 -0.000 0.000 0.297 160 A C -2.920 174.559 177.584 -0.175 0.000 1.061 160 A CA -1.294 50.714 52.037 -0.049 0.000 0.690 160 A CB 2.545 21.504 19.000 -0.068 0.000 1.287 160 A HN 0.285 nan 8.150 nan 0.000 0.402 161 P HA 0.553 nan 4.420 nan 0.000 0.290 161 P C -0.790 176.376 177.300 -0.223 0.000 1.283 161 P CA -0.530 62.441 63.100 -0.214 0.000 0.869 161 P CB 1.148 32.732 31.700 -0.193 0.000 1.100 162 L N 2.032 123.162 121.223 -0.156 0.000 2.416 162 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 162 L C 0.664 177.470 176.870 -0.106 0.000 1.161 162 L CA -0.244 54.518 54.840 -0.130 0.000 0.845 162 L CB -0.229 41.777 42.059 -0.089 0.000 1.119 162 L HN 0.236 nan 8.230 nan 0.000 0.464 163 L N 3.800 124.972 121.223 -0.085 0.000 2.334 163 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 163 L C -2.214 174.639 176.870 -0.028 0.000 1.020 163 L CA -2.029 52.774 54.840 -0.061 0.000 0.812 163 L CB 1.630 43.656 42.059 -0.056 0.000 1.264 163 L HN 0.346 nan 8.230 nan 0.000 0.439 164 P HA 0.063 nan 4.420 nan 0.000 0.275 164 P C -0.030 177.270 177.300 -0.000 0.000 1.227 164 P CA -0.298 62.795 63.100 -0.010 0.000 0.781 164 P CB 0.811 32.503 31.700 -0.013 0.000 0.906 165 Q N 2.850 122.656 119.800 0.011 0.000 2.077 165 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 165 Q C 1.771 177.774 176.000 0.006 0.000 0.989 165 Q CA 2.228 58.045 55.803 0.023 0.000 0.853 165 Q CB -0.493 28.266 28.738 0.034 0.000 0.907 165 Q HN 0.556 nan 8.270 nan 0.000 0.418 166 A N 0.900 123.719 122.820 -0.002 0.000 1.908 166 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 166 A C 1.637 179.205 177.584 -0.026 0.000 1.181 166 A CA 1.988 54.017 52.037 -0.014 0.000 0.627 166 A CB -0.667 18.326 19.000 -0.011 0.000 0.818 166 A HN 0.472 nan 8.150 nan 0.000 0.445 167 D N -0.970 119.417 120.400 -0.021 0.000 2.097 167 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 167 D C 1.973 178.251 176.300 -0.038 0.000 0.989 167 D CA 1.247 55.231 54.000 -0.025 0.000 0.827 167 D CB -0.799 39.990 40.800 -0.019 0.000 0.966 167 D HN 0.443 nan 8.370 nan 0.000 0.456 168 c N 1.092 119.674 118.600 -0.030 0.000 2.413 168 c HA -0.141 4.429 4.570 -0.000 0.000 0.276 168 c C 2.242 176.240 174.090 -0.153 0.000 1.236 168 c CA 1.070 57.376 56.329 -0.039 0.000 1.735 168 c CB -0.885 41.643 42.510 0.031 0.000 2.031 168 c HN 0.336 nan 8.230 nan 0.000 0.474 169 E N 0.375 120.488 120.200 -0.144 0.000 2.435 169 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 169 E C 2.277 178.768 176.600 -0.182 0.000 1.029 169 E CA 0.644 56.911 56.400 -0.223 0.000 0.865 169 E CB -0.184 29.444 29.700 -0.120 0.000 0.833 169 E HN 0.724 nan 8.360 nan 0.000 0.510 170 A N 1.183 123.932 122.820 -0.119 0.000 1.915 170 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 170 A C 2.065 179.588 177.584 -0.100 0.000 1.198 170 A CA 2.054 54.038 52.037 -0.088 0.000 0.647 170 A CB -0.161 18.804 19.000 -0.058 0.000 0.825 170 A HN 0.171 nan 8.150 nan 0.000 0.456 171 S N -1.444 114.182 115.700 -0.124 0.000 2.937 171 S HA 0.228 4.698 4.470 -0.000 0.000 0.252 171 S C 0.385 174.882 174.600 -0.171 0.000 1.022 171 S CA 0.125 58.255 58.200 -0.116 0.000 1.079 171 S CB 0.228 63.388 63.200 -0.068 0.000 1.035 171 S HN 0.820 nan 8.310 nan 0.000 0.594 172 S N 1.714 117.241 115.700 -0.288 0.000 2.645 172 S HA 0.382 4.852 4.470 -0.000 0.000 0.266 172 S C 0.701 175.041 174.600 -0.434 0.000 1.258 172 S CA -0.213 57.712 58.200 -0.460 0.000 0.990 172 S CB 1.023 63.619 63.200 -1.006 0.000 0.967 172 S HN 0.277 nan 8.310 nan 0.000 0.556 173 S N 0.357 115.794 115.700 -0.439 0.000 2.526 173 S HA 0.512 4.982 4.470 -0.000 0.000 0.247 173 S C -0.318 174.247 174.600 -0.059 0.000 1.076 173 S CA -0.903 57.107 58.200 -0.317 0.000 1.105 173 S CB -1.355 61.494 63.200 -0.586 0.000 0.793 173 S HN 0.926 nan 8.310 nan 0.000 0.458 174 F N -1.123 118.820 119.950 -0.013 0.000 2.817 174 F HA 0.789 5.316 4.527 -0.000 0.000 0.317 174 F C -1.510 174.360 175.800 0.116 0.000 1.168 174 F CA -1.995 56.073 58.000 0.114 0.000 0.911 174 F CB 0.636 39.833 39.000 0.328 0.000 1.337 174 F HN 0.095 nan 8.300 nan 0.000 0.464 175 I N 0.792 121.665 120.570 0.505 0.000 3.042 175 I HA 0.851 5.020 4.170 -0.000 0.000 0.310 175 I C -1.132 175.289 176.117 0.508 0.000 1.117 175 I CA -1.399 60.110 61.300 0.349 0.000 1.003 175 I CB 2.497 40.596 38.000 0.164 0.000 1.228 175 I HN 0.944 nan 8.210 nan 0.000 0.443 176 I N -0.005 120.779 120.570 0.357 0.000 2.957 176 I HA 0.748 4.917 4.170 -0.000 0.000 0.310 176 I C 0.125 176.374 176.117 0.221 0.000 1.063 176 I CA -0.491 61.018 61.300 0.348 0.000 1.033 176 I CB 2.268 40.433 38.000 0.275 0.000 1.230 176 I HN 0.838 nan 8.210 nan 0.000 0.447 177 T N -1.364 113.317 114.554 0.211 0.000 2.849 177 T HA 0.230 4.580 4.350 -0.000 0.000 0.276 177 T C 0.510 175.279 174.700 0.115 0.000 0.971 177 T CA -0.010 62.173 62.100 0.138 0.000 0.949 177 T CB 1.331 70.272 68.868 0.122 0.000 1.093 177 T HN 0.795 nan 8.240 nan 0.000 0.545 178 D N -0.535 119.910 120.400 0.075 0.000 2.371 178 D HA -0.029 4.611 4.640 -0.000 0.000 0.221 178 D C 1.049 177.383 176.300 0.057 0.000 0.986 178 D CA 0.532 54.563 54.000 0.052 0.000 0.899 178 D CB -0.225 40.587 40.800 0.021 0.000 0.902 178 D HN 0.436 nan 8.370 nan 0.000 0.530 179 N N -0.313 118.443 118.700 0.092 0.000 2.268 179 N HA 0.138 4.877 4.740 -0.000 0.000 0.204 179 N C -0.380 175.251 175.510 0.202 0.000 1.124 179 N CA 0.207 53.341 53.050 0.140 0.000 0.838 179 N CB 0.433 39.027 38.487 0.178 0.000 0.994 179 N HN 0.331 nan 8.380 nan 0.000 0.489 180 M N -0.159 119.543 119.600 0.170 0.000 2.572 180 M HA 0.449 4.929 4.480 -0.000 0.000 0.299 180 M C -1.017 175.361 176.300 0.130 0.000 1.205 180 M CA -0.899 54.507 55.300 0.176 0.000 0.876 180 M CB 3.481 36.210 32.600 0.215 0.000 1.728 180 M HN -0.324 nan 8.290 nan 0.000 0.458 181 V N 0.895 120.884 119.914 0.124 0.000 2.808 181 V HA 0.515 4.635 4.120 -0.000 0.000 0.308 181 V C -1.374 174.790 176.094 0.117 0.000 1.099 181 V CA -0.521 61.837 62.300 0.096 0.000 0.920 181 V CB 1.985 33.849 31.823 0.068 0.000 1.014 181 V HN 1.062 nan 8.190 nan 0.000 0.425 182 c N 5.337 123.988 118.600 0.084 0.000 2.452 182 c HA 0.720 5.290 4.570 -0.000 0.000 0.379 182 c C 0.124 174.237 174.090 0.039 0.000 1.275 182 c CA -0.458 55.932 56.329 0.102 0.000 2.056 182 c CB 0.636 43.201 42.510 0.092 0.000 2.506 182 c HN 0.681 nan 8.230 nan 0.000 0.560 183 V N 4.107 124.053 119.914 0.054 0.000 2.439 183 V HA 0.281 4.401 4.120 -0.000 0.000 0.277 183 V C -0.733 175.304 176.094 -0.095 0.000 1.008 183 V CA -0.247 61.953 62.300 -0.166 0.000 0.846 183 V CB 0.117 31.594 31.823 -0.576 0.000 1.031 183 V HN 0.703 nan 8.190 nan 0.000 0.441 184 F N 3.687 123.671 119.950 0.057 0.000 2.420 184 F HA 0.398 4.925 4.527 -0.000 0.000 0.352 184 F C 1.409 177.240 175.800 0.051 0.000 1.108 184 F CA -0.507 57.521 58.000 0.047 0.000 1.162 184 F CB 1.077 40.103 39.000 0.043 0.000 1.118 184 F HN 0.312 nan 8.300 nan 0.000 0.510 185 L N 2.390 123.709 121.223 0.160 0.000 2.265 185 L HA -0.150 4.189 4.340 -0.000 0.000 0.215 185 L C 2.411 179.356 176.870 0.123 0.000 1.117 185 L CA 0.927 55.833 54.840 0.111 0.000 0.782 185 L CB -0.395 41.700 42.059 0.061 0.000 0.914 185 L HN 0.681 nan 8.230 nan 0.000 0.441 186 E N 1.117 121.412 120.200 0.157 0.000 2.481 186 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 186 E C 0.781 177.445 176.600 0.106 0.000 1.047 186 E CA 0.718 57.185 56.400 0.112 0.000 0.867 186 E CB 0.040 29.794 29.700 0.091 0.000 0.858 186 E HN 0.264 nan 8.360 nan 0.000 0.513 187 G N 2.182 111.072 108.800 0.150 0.000 3.396 187 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.682 187 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.682 187 G C -0.690 174.252 174.900 0.070 0.000 0.924 187 G CA -0.031 45.145 45.100 0.126 0.000 0.770 187 G HN 0.251 nan 8.290 nan 0.000 0.484 188 K N 0.610 121.008 120.400 -0.003 0.000 6.706 188 K HA -0.054 4.266 4.320 -0.000 0.000 0.669 188 K C -0.159 176.565 176.600 0.207 0.000 2.465 188 K CA 1.774 58.081 56.287 0.032 0.000 1.801 188 K CB -0.030 32.360 32.500 -0.184 0.000 1.883 188 K HN 1.097 nan 8.250 nan 0.000 0.285 189 D N -0.367 120.134 120.400 0.170 0.000 2.755 189 D HA 0.566 5.206 4.640 -0.000 0.000 0.277 189 D C -1.440 174.948 176.300 0.147 0.000 1.261 189 D CA 0.211 54.327 54.000 0.192 0.000 0.759 189 D CB 1.204 42.099 40.800 0.158 0.000 1.279 189 D HN 0.462 nan 8.370 nan 0.000 0.420 190 A N -0.044 122.876 122.820 0.166 0.000 2.259 190 A HA 0.770 5.090 4.320 -0.000 0.000 0.278 190 A C 0.009 177.640 177.584 0.078 0.000 1.107 190 A CA -0.079 52.035 52.037 0.128 0.000 0.828 190 A CB 0.699 19.801 19.000 0.170 0.000 1.111 190 A HN 0.716 nan 8.150 nan 0.000 0.498 191 c N -2.071 116.574 118.600 0.075 0.000 3.293 191 c HA 0.537 5.107 4.570 -0.000 0.000 0.362 191 c C -1.024 173.126 174.090 0.100 0.000 1.539 191 c CA -0.585 55.785 56.329 0.069 0.000 1.201 191 c CB 0.628 43.175 42.510 0.062 0.000 1.770 191 c HN 1.001 nan 8.230 nan 0.000 0.440 192 Q N 0.686 120.549 119.800 0.104 0.000 2.304 192 Q HA 0.405 4.745 4.340 -0.000 0.000 0.301 192 Q C 1.050 177.154 176.000 0.174 0.000 1.063 192 Q CA 2.311 58.200 55.803 0.143 0.000 0.947 192 Q CB 0.192 29.004 28.738 0.123 0.000 1.201 192 Q HN 1.561 nan 8.270 nan 0.000 0.389 193 G N 2.347 111.274 108.800 0.211 0.000 2.258 193 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.233 193 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.233 193 G C 0.572 175.656 174.900 0.307 0.000 1.006 193 G CA 0.181 45.444 45.100 0.272 0.000 0.620 193 G HN 0.641 nan 8.290 nan 0.000 0.511 194 D N 1.104 121.633 120.400 0.215 0.000 2.333 194 D HA 0.189 4.829 4.640 -0.000 0.000 0.208 194 D C 1.382 177.769 176.300 0.146 0.000 0.984 194 D CA 0.755 54.863 54.000 0.180 0.000 0.873 194 D CB 0.047 40.926 40.800 0.130 0.000 0.935 194 D HN 0.365 nan 8.370 nan 0.000 0.521 195 S N -0.391 115.396 115.700 0.145 0.000 2.599 195 S HA 0.229 4.699 4.470 -0.000 0.000 0.303 195 S C 1.570 176.168 174.600 -0.003 0.000 1.267 195 S CA 0.925 59.194 58.200 0.116 0.000 1.055 195 S CB 0.729 64.056 63.200 0.213 0.000 0.790 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.242 111.034 108.800 -0.013 0.000 2.253 196 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.251 196 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.251 196 G C 0.459 175.382 174.900 0.039 0.000 0.998 196 G CA 0.055 45.130 45.100 -0.042 0.000 0.621 196 G HN 1.145 nan 8.290 nan 0.000 0.524 197 G N 0.870 109.722 108.800 0.086 0.000 2.651 197 G HA2 0.585 4.545 3.960 -0.000 0.000 0.260 197 G HA3 0.585 4.545 3.960 -0.000 0.000 0.260 197 G C -1.814 173.174 174.900 0.146 0.000 1.216 197 G CA -0.163 45.010 45.100 0.122 0.000 0.913 197 G HN 0.386 nan 8.290 nan 0.000 0.535 198 P HA 0.342 nan 4.420 nan 0.000 0.281 198 P C -0.898 176.471 177.300 0.115 0.000 1.249 198 P CA -0.417 62.777 63.100 0.158 0.000 0.810 198 P CB 1.946 33.814 31.700 0.280 0.000 1.008 199 V N 3.170 123.112 119.914 0.047 0.000 2.385 199 V HA 0.166 4.286 4.120 -0.000 0.000 0.277 199 V C 0.087 176.152 176.094 -0.048 0.000 1.012 199 V CA -0.601 61.669 62.300 -0.050 0.000 0.832 199 V CB 1.752 33.456 31.823 -0.198 0.000 1.028 199 V HN 0.269 nan 8.190 nan 0.000 0.436 200 V N 3.797 123.695 119.914 -0.026 0.000 2.435 200 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 200 V C -0.158 175.913 176.094 -0.040 0.000 1.030 200 V CA -0.316 61.944 62.300 -0.066 0.000 0.881 200 V CB 1.717 33.471 31.823 -0.115 0.000 0.983 200 V HN 0.940 nan 8.190 nan 0.000 0.445 201 c N 4.548 123.118 118.600 -0.051 0.000 2.397 201 c HA 0.478 5.048 4.570 -0.000 0.000 0.325 201 c C 0.517 174.589 174.090 -0.030 0.000 1.201 201 c CA -1.235 55.073 56.329 -0.035 0.000 1.377 201 c CB 0.556 43.040 42.510 -0.044 0.000 2.038 201 c HN 0.967 nan 8.230 nan 0.000 0.457 202 N N 1.804 120.495 118.700 -0.015 0.000 2.714 202 N HA -0.206 4.534 4.740 -0.000 0.000 0.252 202 N C 1.074 176.572 175.510 -0.019 0.000 1.014 202 N CA 1.608 54.651 53.050 -0.011 0.000 0.735 202 N CB -0.997 37.483 38.487 -0.012 0.000 0.924 202 N HN 1.673 nan 8.380 nan 0.000 0.540 203 G N -0.981 107.804 108.800 -0.025 0.000 2.155 203 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 203 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 203 G C 0.013 174.863 174.900 -0.083 0.000 0.983 203 G CA 1.134 46.207 45.100 -0.045 0.000 0.676 203 G HN 0.631 nan 8.290 nan 0.000 0.528 210 Q N 2.198 121.980 119.800 -0.029 0.000 2.376 210 Q HA 0.486 4.826 4.340 -0.000 0.000 0.206 210 Q C 0.632 176.645 176.000 0.023 0.000 0.921 210 Q CA 0.884 56.684 55.803 -0.005 0.000 0.911 210 Q CB 1.511 30.232 28.738 -0.028 0.000 1.032 210 Q HN 0.762 nan 8.270 nan 0.000 0.510 211 G N 0.033 108.843 108.800 0.017 0.000 2.690 211 G HA2 0.672 4.632 3.960 -0.000 0.000 0.291 211 G HA3 0.672 4.632 3.960 -0.000 0.000 0.291 211 G C -1.386 173.595 174.900 0.134 0.000 1.403 211 G CA -0.573 44.575 45.100 0.079 0.000 0.864 211 G HN 0.020 nan 8.290 nan 0.000 0.480 212 I N 0.767 121.466 120.570 0.215 0.000 2.466 212 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 212 I C 0.011 176.291 176.117 0.272 0.000 1.026 212 I CA -1.049 60.369 61.300 0.197 0.000 1.078 212 I CB 2.370 40.427 38.000 0.095 0.000 1.249 212 I HN 0.162 nan 8.210 nan 0.000 0.429 213 V N 5.090 125.163 119.914 0.265 0.000 2.509 213 V HA -0.048 4.072 4.120 -0.000 0.000 0.297 213 V C 0.869 176.983 176.094 0.034 0.000 1.014 213 V CA 0.835 63.171 62.300 0.061 0.000 1.127 213 V CB 0.761 32.654 31.823 0.116 0.000 0.925 213 V HN 0.980 nan 8.190 nan 0.000 0.480 214 S N 4.882 120.534 115.700 -0.081 0.000 3.249 214 S HA 0.341 4.811 4.470 -0.000 0.000 0.237 214 S C -0.008 174.825 174.600 0.388 0.000 1.007 214 S CA 0.109 58.457 58.200 0.247 0.000 0.811 214 S CB 0.532 63.914 63.200 0.303 0.000 0.832 214 S HN 0.897 nan 8.310 nan 0.000 0.573 215 W N -0.208 121.035 121.300 -0.096 0.000 2.826 215 W HA 0.621 5.280 4.660 -0.000 0.000 0.410 215 W C -0.487 175.873 176.519 -0.264 0.000 1.128 215 W CA -0.430 56.830 57.345 -0.143 0.000 1.176 215 W CB 0.265 29.629 29.460 -0.160 0.000 1.475 215 W HN 0.562 nan 8.180 nan 0.000 0.588 216 G N -0.342 108.471 108.800 0.021 0.000 2.349 216 G HA2 0.434 4.394 3.960 -0.000 0.000 0.294 216 G HA3 0.434 4.394 3.960 -0.000 0.000 0.294 216 G C -2.835 172.116 174.900 0.086 0.000 1.380 216 G CA -0.775 44.176 45.100 -0.247 0.000 0.811 216 G HN 0.954 nan 8.290 nan 0.000 0.519 220 c N 0.593 119.183 118.600 -0.018 0.000 3.236 220 c HA 0.748 5.318 4.570 -0.000 0.000 0.208 220 c C -0.494 173.627 174.090 0.053 0.000 1.879 220 c CA -0.328 56.019 56.329 0.029 0.000 1.262 220 c CB -1.955 40.570 42.510 0.025 0.000 2.186 220 c HN 0.604 nan 8.230 nan 0.000 0.552 221 L N 0.145 121.440 121.223 0.120 0.000 3.490 221 L HA 0.224 4.564 4.340 -0.000 0.000 0.238 221 L C -2.870 174.087 176.870 0.145 0.000 0.998 221 L CA -0.957 53.962 54.840 0.132 0.000 1.044 221 L CB 1.627 43.792 42.059 0.177 0.000 1.618 221 L HN -0.080 nan 8.230 nan 0.000 0.438 222 P HA 0.137 nan 4.420 nan 0.000 0.266 222 P C -0.431 176.930 177.300 0.102 0.000 1.195 222 P CA 0.549 63.710 63.100 0.101 0.000 0.768 222 P CB 0.344 32.089 31.700 0.075 0.000 0.838 223 D N -0.189 120.259 120.400 0.081 0.000 3.046 223 D HA -0.164 4.476 4.640 -0.000 0.000 0.210 223 D C -0.373 175.952 176.300 0.042 0.000 1.124 223 D CA 1.099 55.122 54.000 0.038 0.000 0.986 223 D CB -1.579 39.221 40.800 0.000 0.000 1.118 223 D HN 0.502 nan 8.370 nan 0.000 0.416 224 N N 0.852 119.644 118.700 0.152 0.000 2.791 224 N HA 0.244 4.984 4.740 -0.000 0.000 0.265 224 N C -2.761 172.943 175.510 0.323 0.000 1.580 224 N CA -0.793 52.438 53.050 0.302 0.000 0.809 224 N CB 1.781 40.547 38.487 0.465 0.000 1.178 224 N HN 0.045 nan 8.380 nan 0.000 0.499 225 P HA 0.066 nan 4.420 nan 0.000 0.270 225 P C 0.671 178.069 177.300 0.163 0.000 1.223 225 P CA -0.054 63.172 63.100 0.210 0.000 0.785 225 P CB 0.721 32.515 31.700 0.156 0.000 0.923 226 G N 0.305 109.177 108.800 0.120 0.000 2.527 226 G HA2 0.403 4.363 3.960 -0.000 0.000 0.248 226 G HA3 0.403 4.363 3.960 -0.000 0.000 0.248 226 G C -0.780 173.988 174.900 -0.221 0.000 1.231 226 G CA -0.302 44.747 45.100 -0.085 0.000 0.838 226 G HN 0.347 nan 8.290 nan 0.000 0.570 227 V N 1.455 120.912 119.914 -0.760 0.000 2.459 227 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 227 V C -0.903 174.731 176.094 -0.767 0.000 1.029 227 V CA -0.561 61.262 62.300 -0.794 0.000 0.874 227 V CB 0.850 31.656 31.823 -1.695 0.000 0.985 227 V HN 0.651 nan 8.190 nan 0.000 0.438 228 Y N 0.649 120.842 120.300 -0.180 0.000 2.536 228 Y HA 0.477 5.027 4.550 -0.000 0.000 0.347 228 Y C 0.754 176.677 175.900 0.038 0.000 1.000 228 Y CA -0.949 57.129 58.100 -0.037 0.000 1.051 228 Y CB 1.972 40.419 38.460 -0.022 0.000 1.259 228 Y HN 0.513 nan 8.280 nan 0.000 0.468 229 T N 2.446 117.125 114.554 0.208 0.000 2.870 229 T HA 0.050 4.399 4.350 -0.000 0.000 0.300 229 T C 0.004 174.822 174.700 0.198 0.000 0.989 229 T CA -0.477 61.729 62.100 0.177 0.000 1.139 229 T CB 0.190 69.100 68.868 0.070 0.000 0.920 229 T HN 0.372 nan 8.240 nan 0.000 0.537 230 K N 4.068 124.609 120.400 0.234 0.000 2.171 230 K HA 0.177 4.497 4.320 -0.000 0.000 0.274 230 K C 1.049 177.818 176.600 0.281 0.000 1.110 230 K CA -0.324 56.084 56.287 0.202 0.000 0.952 230 K CB -0.121 32.469 32.500 0.150 0.000 1.309 230 K HN 0.396 nan 8.250 nan 0.000 0.414 231 V N 3.285 123.334 119.914 0.224 0.000 2.453 231 V HA -0.363 3.757 4.120 -0.000 0.000 0.252 231 V C 2.358 178.596 176.094 0.240 0.000 1.068 231 V CA 1.919 64.375 62.300 0.260 0.000 1.070 231 V CB -1.168 30.742 31.823 0.145 0.000 0.664 231 V HN 0.992 nan 8.190 nan 0.000 0.461 232 c N 0.325 119.005 118.600 0.134 0.000 2.409 232 c HA -0.083 4.487 4.570 -0.000 0.000 0.284 232 c C 2.201 176.310 174.090 0.031 0.000 1.354 232 c CA 0.691 57.064 56.329 0.073 0.000 1.787 232 c CB -1.659 40.873 42.510 0.036 0.000 1.900 232 c HN 0.572 nan 8.230 nan 0.000 0.520 233 N N -0.084 118.602 118.700 -0.024 0.000 2.467 233 N HA 0.075 4.814 4.740 -0.000 0.000 0.184 233 N C 0.521 175.764 175.510 -0.445 0.000 1.106 233 N CA 0.832 53.712 53.050 -0.284 0.000 0.892 233 N CB -0.328 37.852 38.487 -0.513 0.000 0.969 233 N HN 0.788 nan 8.380 nan 0.000 0.454 234 Y N -1.379 118.979 120.300 0.095 0.000 2.612 234 Y HA 0.268 4.818 4.550 -0.000 0.000 0.250 234 Y C 1.691 177.723 175.900 0.219 0.000 1.175 234 Y CA -0.296 57.917 58.100 0.189 0.000 1.205 234 Y CB 0.249 38.837 38.460 0.214 0.000 1.201 234 Y HN -0.212 nan 8.280 nan 0.000 0.532 235 V N 0.171 120.218 119.914 0.222 0.000 2.324 235 V HA -0.313 3.806 4.120 -0.000 0.000 0.250 235 V C 1.794 177.960 176.094 0.120 0.000 1.060 235 V CA 2.304 64.691 62.300 0.145 0.000 1.042 235 V CB -0.198 31.671 31.823 0.075 0.000 0.650 235 V HN 0.412 nan 8.190 nan 0.000 0.450 236 D N -1.467 119.008 120.400 0.126 0.000 2.097 236 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 236 D C 1.741 178.120 176.300 0.133 0.000 0.984 236 D CA 1.462 55.520 54.000 0.096 0.000 0.826 236 D CB -0.266 40.585 40.800 0.085 0.000 0.973 236 D HN 0.652 nan 8.370 nan 0.000 0.460 237 W N 1.927 123.272 121.300 0.075 0.000 2.335 237 W HA -0.167 4.493 4.660 0.000 0.000 0.311 237 W C 2.123 178.658 176.519 0.026 0.000 1.213 237 W CA 1.312 58.709 57.345 0.087 0.000 1.274 237 W CB -0.522 29.082 29.460 0.241 0.000 1.148 237 W HN -0.124 nan 8.180 nan 0.000 0.498 238 I N 0.515 121.125 120.570 0.066 0.000 2.127 238 I HA -0.412 3.758 4.170 -0.000 0.000 0.241 238 I C 2.612 178.506 176.117 -0.372 0.000 1.075 238 I CA 2.028 63.188 61.300 -0.233 0.000 1.334 238 I CB -0.878 37.134 38.000 0.021 0.000 1.040 238 I HN 0.123 nan 8.210 nan 0.000 0.405 239 Q N 0.371 120.045 119.800 -0.211 0.000 2.050 239 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 239 Q C 1.896 177.736 176.000 -0.267 0.000 0.980 239 Q CA 1.682 57.349 55.803 -0.225 0.000 0.840 239 Q CB -0.183 28.483 28.738 -0.119 0.000 0.898 239 Q HN 0.486 nan 8.270 nan 0.000 0.424 240 D N -0.033 120.229 120.400 -0.230 0.000 2.097 240 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 240 D C 1.931 178.040 176.300 -0.317 0.000 0.989 240 D CA 1.567 55.438 54.000 -0.214 0.000 0.827 240 D CB -0.439 40.278 40.800 -0.139 0.000 0.966 240 D HN 0.176 nan 8.370 nan 0.000 0.456 241 T N 1.123 115.366 114.554 -0.519 0.000 2.684 241 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 241 T C 2.222 176.578 174.700 -0.574 0.000 1.036 241 T CA 0.641 62.385 62.100 -0.592 0.000 1.148 241 T CB -0.244 68.032 68.868 -0.987 0.000 0.863 241 T HN 0.160 nan 8.240 nan 0.000 0.436 242 I N 1.236 121.331 120.570 -0.790 0.000 2.226 242 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 242 I C 2.909 178.769 176.117 -0.428 0.000 1.100 242 I CA 1.141 61.833 61.300 -1.015 0.000 1.374 242 I CB -0.468 36.886 38.000 -1.077 0.000 1.057 242 I HN 0.200 nan 8.210 nan 0.000 0.413 243 A N 0.621 123.262 122.820 -0.299 0.000 1.930 243 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 243 A C 2.422 179.954 177.584 -0.086 0.000 1.175 243 A CA 1.638 53.585 52.037 -0.150 0.000 0.627 243 A CB -0.631 18.292 19.000 -0.128 0.000 0.815 243 A HN 0.433 nan 8.150 nan 0.000 0.443 244 A N -0.866 121.890 122.820 -0.106 0.000 2.167 244 A HA 0.111 4.431 4.320 -0.000 0.000 0.214 244 A C 0.946 178.538 177.584 0.013 0.000 1.151 244 A CA 0.334 52.342 52.037 -0.048 0.000 0.735 244 A CB -0.191 18.768 19.000 -0.068 0.000 0.802 244 A HN 0.582 nan 8.150 nan 0.000 0.467 245 N N 0.000 118.739 118.700 0.066 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.165 53.050 0.192 0.000 0.885 245 N CB 0.000 38.702 38.487 0.358 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667