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 1avx_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.318 61.300 0.029 0.000 1.566 16 I CB 0.000 37.985 38.000 -0.024 0.000 1.214 17 V N 3.902 123.844 119.914 0.047 0.000 2.540 17 V HA 0.732 4.852 4.120 -0.000 0.000 0.302 17 V C 0.915 177.053 176.094 0.073 0.000 1.035 17 V CA 0.596 62.924 62.300 0.046 0.000 0.873 17 V CB 1.491 33.343 31.823 0.047 0.000 0.992 17 V HN 1.158 nan 8.190 nan 0.000 0.428 18 G N 3.724 112.561 108.800 0.062 0.000 2.205 18 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.261 18 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.261 18 G C 0.692 175.658 174.900 0.109 0.000 0.980 18 G CA 0.491 45.638 45.100 0.079 0.000 0.632 18 G HN 1.300 nan 8.290 nan 0.000 0.533 19 G N -0.109 108.750 108.800 0.098 0.000 2.522 19 G HA2 0.625 4.585 3.960 -0.000 0.000 0.223 19 G HA3 0.625 4.585 3.960 -0.000 0.000 0.223 19 G C -0.012 175.004 174.900 0.193 0.000 1.565 19 G CA 0.570 45.745 45.100 0.126 0.000 1.053 19 G HN 1.740 nan 8.290 nan 0.000 0.547 20 Y N -3.742 116.560 120.300 0.003 0.000 2.558 20 Y HA 0.540 5.090 4.550 -0.000 0.000 0.333 20 Y C -0.336 175.553 175.900 -0.018 0.000 1.125 20 Y CA -1.413 56.684 58.100 -0.004 0.000 1.039 20 Y CB 0.108 38.570 38.460 0.002 0.000 1.331 20 Y HN 0.474 nan 8.280 nan 0.000 0.456 21 T N 2.729 117.279 114.554 -0.006 0.000 2.831 21 T HA 0.160 4.510 4.350 -0.000 0.000 0.291 21 T C 0.250 174.913 174.700 -0.062 0.000 0.981 21 T CA -0.054 61.997 62.100 -0.082 0.000 1.174 21 T CB -0.731 68.135 68.868 -0.002 0.000 0.929 21 T HN 0.776 nan 8.240 nan 0.000 0.532 22 c N 3.275 121.767 118.600 -0.180 0.000 2.703 22 c HA 0.528 5.098 4.570 -0.000 0.000 0.411 22 c C 1.585 175.770 174.090 0.157 0.000 1.290 22 c CA -1.006 55.290 56.329 -0.056 0.000 2.054 22 c CB -0.779 41.671 42.510 -0.099 0.000 2.732 22 c HN 1.040 nan 8.230 nan 0.000 0.650 23 A N 1.952 124.860 122.820 0.145 0.000 2.296 23 A HA 0.590 4.910 4.320 -0.000 0.000 0.264 23 A C 0.552 178.139 177.584 0.005 0.000 1.097 23 A CA 0.088 52.202 52.037 0.128 0.000 0.811 23 A CB -0.112 18.929 19.000 0.069 0.000 1.072 23 A HN 1.513 nan 8.150 nan 0.000 0.495 24 A N 1.152 123.885 122.820 -0.145 0.000 2.524 24 A HA 0.384 4.704 4.320 -0.000 0.000 0.250 24 A C 0.618 177.957 177.584 -0.409 0.000 1.078 24 A CA 0.224 51.884 52.037 -0.629 0.000 0.761 24 A CB -0.639 18.173 19.000 -0.313 0.000 1.012 24 A HN 1.319 nan 8.150 nan 0.000 0.500 25 N N 1.956 120.363 118.700 -0.489 0.000 2.696 25 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 25 N C 0.918 176.320 175.510 -0.180 0.000 1.090 25 N CA 1.354 54.259 53.050 -0.242 0.000 0.716 25 N CB -1.834 36.554 38.487 -0.165 0.000 1.020 25 N HN 0.615 nan 8.380 nan 0.000 0.548 26 S N -0.151 115.451 115.700 -0.164 0.000 2.383 26 S HA -0.001 4.468 4.470 -0.000 0.000 0.227 26 S C 1.178 175.676 174.600 -0.170 0.000 1.026 26 S CA 0.778 58.913 58.200 -0.109 0.000 0.981 26 S CB 0.099 63.271 63.200 -0.047 0.000 0.818 26 S HN 0.574 nan 8.310 nan 0.000 0.472 27 I N -0.178 120.234 120.570 -0.262 0.000 2.460 27 I HA 0.395 4.564 4.170 -0.000 0.000 0.277 27 I C -2.940 172.824 176.117 -0.588 0.000 1.057 27 I CA -2.523 58.447 61.300 -0.550 0.000 1.179 27 I CB 0.685 38.395 38.000 -0.483 0.000 1.329 27 I HN -0.154 nan 8.210 nan 0.000 0.478 28 P HA -0.114 nan 4.420 nan 0.000 0.219 28 P C 1.173 178.363 177.300 -0.184 0.000 1.150 28 P CA 1.517 64.459 63.100 -0.264 0.000 0.814 28 P CB -0.103 31.510 31.700 -0.145 0.000 0.787 29 Y N -1.023 119.296 120.300 0.032 0.000 2.529 29 Y HA 0.260 4.810 4.550 -0.000 0.000 0.290 29 Y C 0.894 176.826 175.900 0.053 0.000 1.177 29 Y CA -1.157 56.968 58.100 0.041 0.000 1.305 29 Y CB -1.702 36.776 38.460 0.030 0.000 1.047 29 Y HN -0.076 nan 8.280 nan 0.000 0.522 30 Q N 2.377 122.236 119.800 0.098 0.000 2.288 30 Q HA 0.499 4.839 4.340 -0.000 0.000 0.254 30 Q C -0.256 175.872 176.000 0.214 0.000 0.932 30 Q CA -0.408 55.507 55.803 0.186 0.000 0.902 30 Q CB 1.555 30.303 28.738 0.018 0.000 1.203 30 Q HN 0.325 nan 8.270 nan 0.000 0.415 31 V N 0.261 120.318 119.914 0.238 0.000 3.139 31 V HA 0.898 5.018 4.120 -0.000 0.000 0.310 31 V C -1.010 175.247 176.094 0.271 0.000 1.260 31 V CA -0.345 62.088 62.300 0.221 0.000 1.064 31 V CB 1.774 33.666 31.823 0.115 0.000 1.160 31 V HN 0.785 nan 8.190 nan 0.000 0.470 32 S N 0.152 115.907 115.700 0.091 0.000 2.677 32 S HA 0.617 5.087 4.470 -0.000 0.000 0.283 32 S C -1.108 173.372 174.600 -0.201 0.000 1.159 32 S CA -0.638 57.556 58.200 -0.010 0.000 1.001 32 S CB 0.821 63.948 63.200 -0.121 0.000 1.032 32 S HN 0.854 nan 8.310 nan 0.000 0.487 33 L N 5.431 126.426 121.223 -0.380 0.000 2.325 33 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 33 L C 0.797 177.317 176.870 -0.584 0.000 1.089 33 L CA -0.382 54.136 54.840 -0.536 0.000 0.836 33 L CB 0.445 42.009 42.059 -0.824 0.000 1.184 33 L HN 0.664 nan 8.230 nan 0.000 0.444 38 G N 1.631 110.417 108.800 -0.023 0.000 2.399 38 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 38 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 38 G C 0.084 174.964 174.900 -0.033 0.000 1.096 38 G CA 0.329 45.407 45.100 -0.036 0.000 0.650 38 G HN 2.132 nan 8.290 nan 0.000 0.512 39 S N -1.474 114.223 115.700 -0.006 0.000 2.611 39 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 39 S C -0.789 173.835 174.600 0.039 0.000 1.131 39 S CA -0.014 58.178 58.200 -0.014 0.000 0.826 39 S CB 1.391 64.576 63.200 -0.025 0.000 1.095 39 S HN 1.532 nan 8.310 nan 0.000 0.461 40 H N 0.937 119.934 119.070 -0.121 0.000 3.167 40 H HA 0.279 4.835 4.556 -0.000 0.000 0.306 40 H C 0.401 175.724 175.328 -0.008 0.000 0.965 40 H CA 1.342 57.300 56.048 -0.150 0.000 1.408 40 H CB 0.080 29.700 29.762 -0.238 0.000 1.406 40 H HN 0.675 nan 8.280 nan 0.000 0.576 41 F N 1.156 120.767 119.950 -0.564 0.000 2.925 41 F HA 0.410 4.936 4.527 -0.000 0.000 0.359 41 F C -0.536 175.042 175.800 -0.370 0.000 1.038 41 F CA -0.564 57.227 58.000 -0.348 0.000 1.130 41 F CB 0.026 38.914 39.000 -0.188 0.000 1.093 41 F HN 0.510 nan 8.300 nan 0.000 0.561 42 c N 0.054 118.016 118.600 -1.064 0.000 3.272 42 c HA 0.849 5.419 4.570 -0.000 0.000 0.363 42 c C 0.444 174.210 174.090 -0.539 0.000 1.514 42 c CA -0.298 55.641 56.329 -0.649 0.000 1.185 42 c CB 1.253 43.377 42.510 -0.643 0.000 1.716 42 c HN 0.723 nan 8.230 nan 0.000 0.440 43 G N -0.867 107.815 108.800 -0.197 0.000 3.105 43 G HA2 0.881 4.841 3.960 -0.000 0.000 0.277 43 G HA3 0.881 4.841 3.960 -0.000 0.000 0.277 43 G C -0.577 174.306 174.900 -0.028 0.000 1.375 43 G CA 0.131 45.235 45.100 0.006 0.000 0.962 43 G HN 1.539 nan 8.290 nan 0.000 0.541 44 G N -1.879 106.955 108.800 0.057 0.000 2.490 44 G HA2 0.580 4.540 3.960 -0.000 0.000 0.308 44 G HA3 0.580 4.540 3.960 -0.000 0.000 0.308 44 G C -1.570 173.392 174.900 0.103 0.000 1.286 44 G CA 0.481 45.607 45.100 0.044 0.000 0.825 44 G HN 1.346 nan 8.290 nan 0.000 0.479 45 S N -1.141 114.617 115.700 0.095 0.000 2.566 45 S HA 0.527 4.997 4.470 -0.000 0.000 0.273 45 S C -1.454 173.215 174.600 0.115 0.000 1.157 45 S CA -0.477 57.802 58.200 0.131 0.000 0.938 45 S CB 1.350 64.588 63.200 0.063 0.000 1.087 45 S HN 0.967 nan 8.310 nan 0.000 0.474 46 L N 6.541 127.854 121.223 0.150 0.000 2.319 46 L HA 0.507 4.847 4.340 -0.000 0.000 0.280 46 L C 0.875 177.811 176.870 0.111 0.000 1.099 46 L CA 0.330 55.249 54.840 0.132 0.000 0.828 46 L CB 0.497 42.638 42.059 0.138 0.000 1.150 46 L HN 0.805 nan 8.230 nan 0.000 0.442 47 I N 1.325 121.956 120.570 0.101 0.000 3.339 47 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 47 I C 0.009 176.167 176.117 0.069 0.000 1.201 47 I CA -0.162 61.176 61.300 0.063 0.000 1.434 47 I CB -0.139 37.883 38.000 0.037 0.000 1.152 47 I HN 0.697 nan 8.210 nan 0.000 0.443 48 N N -0.285 118.480 118.700 0.108 0.000 2.494 48 N HA 0.134 4.874 4.740 -0.000 0.000 0.270 48 N C 0.601 176.189 175.510 0.130 0.000 1.285 48 N CA -0.090 53.024 53.050 0.107 0.000 0.812 48 N CB 1.325 39.874 38.487 0.102 0.000 1.557 48 N HN -0.034 nan 8.380 nan 0.000 0.487 49 S N 0.047 115.807 115.700 0.100 0.000 2.413 49 S HA -0.340 4.130 4.470 -0.000 0.000 0.237 49 S C 0.905 175.547 174.600 0.070 0.000 1.044 49 S CA 1.573 59.820 58.200 0.078 0.000 1.024 49 S CB -0.598 62.636 63.200 0.058 0.000 0.829 49 S HN 0.721 nan 8.310 nan 0.000 0.475 50 Q N -1.494 118.371 119.800 0.109 0.000 2.378 50 Q HA 0.225 4.565 4.340 -0.000 0.000 0.229 50 Q C -0.502 175.442 176.000 -0.094 0.000 0.882 50 Q CA -0.050 55.756 55.803 0.005 0.000 0.936 50 Q CB 0.376 29.098 28.738 -0.026 0.000 1.092 50 Q HN 0.640 nan 8.270 nan 0.000 0.535 51 W N 0.529 121.823 121.300 -0.011 0.000 2.578 51 W HA 0.507 5.167 4.660 -0.000 0.000 0.346 51 W C -0.607 175.908 176.519 -0.007 0.000 1.075 51 W CA -0.568 56.766 57.345 -0.018 0.000 1.233 51 W CB 1.353 30.792 29.460 -0.036 0.000 1.358 51 W HN -0.385 nan 8.180 nan 0.000 0.574 52 V N 3.655 123.716 119.914 0.245 0.000 2.447 52 V HA 0.245 4.365 4.120 -0.000 0.000 0.292 52 V C -0.636 175.547 176.094 0.147 0.000 1.021 52 V CA -1.104 61.283 62.300 0.146 0.000 0.850 52 V CB 1.345 33.206 31.823 0.062 0.000 1.005 52 V HN 0.365 nan 8.190 nan 0.000 0.426 53 V N 5.274 125.261 119.914 0.122 0.000 2.649 53 V HA 0.861 4.981 4.120 -0.000 0.000 0.292 53 V C 0.219 176.345 176.094 0.052 0.000 1.055 53 V CA 1.065 63.425 62.300 0.099 0.000 1.023 53 V CB 1.737 33.609 31.823 0.081 0.000 0.992 53 V HN 1.107 nan 8.190 nan 0.000 0.480 54 S N 4.417 120.132 115.700 0.025 0.000 2.655 54 S HA 0.694 5.164 4.470 -0.000 0.000 0.266 54 S C -0.580 173.972 174.600 -0.081 0.000 1.149 54 S CA -0.181 58.002 58.200 -0.029 0.000 0.818 54 S CB 0.942 64.111 63.200 -0.052 0.000 1.130 54 S HN 1.932 nan 8.310 nan 0.000 0.476 55 A N 1.106 123.841 122.820 -0.140 0.000 2.488 55 A HA 0.621 4.941 4.320 -0.000 0.000 0.249 55 A C 1.417 178.820 177.584 -0.302 0.000 1.083 55 A CA 0.387 52.287 52.037 -0.229 0.000 0.768 55 A CB -0.288 18.501 19.000 -0.351 0.000 1.017 55 A HN 1.665 nan 8.150 nan 0.000 0.496 56 A N 1.803 124.386 122.820 -0.396 0.000 2.067 56 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 56 A C 1.704 178.979 177.584 -0.514 0.000 1.158 56 A CA 1.553 53.225 52.037 -0.609 0.000 0.661 56 A CB -0.837 17.405 19.000 -1.263 0.000 0.801 56 A HN 1.087 nan 8.150 nan 0.000 0.452 57 H N -2.597 116.297 119.070 -0.294 0.000 2.556 57 H HA 0.037 4.592 4.556 -0.000 0.000 0.268 57 H C 1.149 176.526 175.328 0.083 0.000 0.996 57 H CA 0.999 57.043 56.048 -0.006 0.000 1.157 57 H CB -0.466 29.377 29.762 0.135 0.000 1.355 57 H HN 0.393 nan 8.280 nan 0.000 0.597 58 c N 0.952 119.464 118.600 -0.145 0.000 2.626 58 c HA 0.056 4.626 4.570 -0.000 0.000 0.266 58 c C 0.875 175.104 174.090 0.232 0.000 1.317 58 c CA -0.653 55.725 56.329 0.082 0.000 1.716 58 c CB -2.124 40.348 42.510 -0.063 0.000 1.819 58 c HN 0.582 nan 8.230 nan 0.000 0.578 59 Y N 2.983 123.297 120.300 0.024 0.000 2.904 59 Y HA 0.148 4.698 4.550 -0.000 0.000 0.336 59 Y C 0.350 176.280 175.900 0.050 0.000 1.263 59 Y CA 1.116 59.236 58.100 0.033 0.000 1.547 59 Y CB 0.103 38.565 38.460 0.003 0.000 1.272 59 Y HN 0.267 nan 8.280 nan 0.000 0.596 60 K N 2.768 122.867 120.400 -0.501 0.000 2.557 60 K HA 0.221 4.541 4.320 -0.000 0.000 0.261 60 K C 0.547 176.805 176.600 -0.569 0.000 0.932 60 K CA -0.013 56.071 56.287 -0.339 0.000 0.829 60 K CB 1.553 33.936 32.500 -0.195 0.000 1.358 60 K HN 0.626 nan 8.250 nan 0.000 0.430 61 S N 2.681 118.199 115.700 -0.303 0.000 2.387 61 S HA -0.122 4.347 4.470 -0.000 0.000 0.230 61 S C 0.385 174.883 174.600 -0.170 0.000 1.035 61 S CA 0.763 58.843 58.200 -0.199 0.000 1.014 61 S CB -0.107 63.065 63.200 -0.048 0.000 0.836 61 S HN 0.574 nan 8.310 nan 0.000 0.466 62 R N 0.373 120.789 120.500 -0.139 0.000 2.435 62 R HA 0.645 4.985 4.340 -0.000 0.000 0.308 62 R C -1.325 174.931 176.300 -0.074 0.000 0.975 62 R CA -0.233 55.809 56.100 -0.096 0.000 0.867 62 R CB 1.451 31.709 30.300 -0.070 0.000 1.171 62 R HN 0.322 nan 8.270 nan 0.000 0.470 63 I N 2.067 122.594 120.570 -0.072 0.000 2.509 63 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 63 I C -0.411 175.671 176.117 -0.058 0.000 1.020 63 I CA -0.771 60.508 61.300 -0.035 0.000 1.088 63 I CB 2.424 40.394 38.000 -0.050 0.000 1.267 63 I HN 0.450 nan 8.210 nan 0.000 0.430 64 Q N 5.867 125.628 119.800 -0.065 0.000 2.381 64 Q HA 0.375 4.715 4.340 -0.000 0.000 0.263 64 Q C -1.557 174.360 176.000 -0.137 0.000 1.030 64 Q CA -0.612 55.134 55.803 -0.096 0.000 0.772 64 Q CB 1.781 30.449 28.738 -0.116 0.000 1.232 64 Q HN 0.515 nan 8.270 nan 0.000 0.476 65 V N 6.223 126.073 119.914 -0.106 0.000 2.352 65 V HA 0.175 4.295 4.120 -0.000 0.000 0.253 65 V C 0.349 176.393 176.094 -0.083 0.000 1.083 65 V CA -0.126 62.115 62.300 -0.098 0.000 0.993 65 V CB -0.269 31.518 31.823 -0.060 0.000 1.111 65 V HN 0.665 nan 8.190 nan 0.000 0.490 66 R N 4.646 125.048 120.500 -0.164 0.000 2.539 66 R HA 0.656 4.996 4.340 -0.000 0.000 0.275 66 R C -0.798 175.519 176.300 0.028 0.000 1.077 66 R CA -0.417 55.598 56.100 -0.142 0.000 1.097 66 R CB 0.997 31.024 30.300 -0.454 0.000 1.018 66 R HN 0.397 nan 8.270 nan 0.000 0.483 70 E N 0.139 120.461 120.200 0.203 0.000 2.383 70 E HA 0.364 4.714 4.350 -0.000 0.000 0.264 70 E C 0.455 177.310 176.600 0.425 0.000 1.050 70 E CA -0.113 56.431 56.400 0.240 0.000 0.896 70 E CB 1.957 31.721 29.700 0.107 0.000 0.982 70 E HN 0.324 nan 8.360 nan 0.000 0.424 71 H N 1.144 120.361 119.070 0.245 0.000 1.955 71 H HA 0.099 4.654 4.556 -0.000 0.000 0.196 71 H C -0.263 175.275 175.328 0.349 0.000 0.891 71 H CA 0.218 56.437 56.048 0.284 0.000 1.001 71 H CB 0.665 30.512 29.762 0.142 0.000 1.195 71 H HN 0.360 nan 8.280 nan 0.000 0.384 72 N N 1.874 120.699 118.700 0.209 0.000 2.511 72 N HA 0.078 4.818 4.740 -0.000 0.000 0.249 72 N C 0.617 176.127 175.510 0.001 0.000 0.971 72 N CA -0.314 52.782 53.050 0.076 0.000 0.938 72 N CB 0.449 38.964 38.487 0.046 0.000 1.131 72 N HN 0.559 nan 8.380 nan 0.000 0.505 73 I N -0.426 120.034 120.570 -0.183 0.000 3.555 73 I HA 0.164 4.334 4.170 -0.000 0.000 0.304 73 I C -0.675 175.334 176.117 -0.180 0.000 1.246 73 I CA 0.512 61.611 61.300 -0.336 0.000 1.220 73 I CB -0.058 37.467 38.000 -0.792 0.000 1.001 73 I HN 0.162 nan 8.210 nan 0.000 0.513 74 D N 0.135 120.485 120.400 -0.084 0.000 2.479 74 D HA 0.236 4.876 4.640 -0.000 0.000 0.216 74 D C 0.004 176.302 176.300 -0.004 0.000 1.110 74 D CA 0.273 54.246 54.000 -0.044 0.000 0.841 74 D CB 1.141 41.924 40.800 -0.028 0.000 1.040 74 D HN 0.206 nan 8.370 nan 0.000 0.505 75 V N 1.509 121.430 119.914 0.012 0.000 2.656 75 V HA 0.311 4.431 4.120 -0.000 0.000 0.307 75 V C -0.476 175.646 176.094 0.047 0.000 1.051 75 V CA -0.876 61.442 62.300 0.029 0.000 0.893 75 V CB 2.446 34.287 31.823 0.030 0.000 0.999 75 V HN 0.034 nan 8.190 nan 0.000 0.426 76 L N 4.083 125.329 121.223 0.039 0.000 2.363 76 L HA 0.329 4.669 4.340 -0.000 0.000 0.286 76 L C 1.077 177.952 176.870 0.009 0.000 1.106 76 L CA 0.173 55.026 54.840 0.021 0.000 0.859 76 L CB 0.415 42.467 42.059 -0.012 0.000 1.223 76 L HN 0.755 nan 8.230 nan 0.000 0.446 77 E N 2.442 122.655 120.200 0.021 0.000 2.479 77 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 77 E C 1.214 177.812 176.600 -0.004 0.000 1.049 77 E CA 0.261 56.673 56.400 0.021 0.000 0.870 77 E CB 0.370 30.101 29.700 0.052 0.000 0.944 77 E HN 0.910 nan 8.360 nan 0.000 0.492 78 G N 2.629 111.408 108.800 -0.034 0.000 2.314 78 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 78 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 78 G C 0.380 175.253 174.900 -0.045 0.000 1.059 78 G CA 0.630 45.696 45.100 -0.057 0.000 0.982 78 G HN 0.296 nan 8.290 nan 0.000 0.505 79 N N -0.933 117.745 118.700 -0.036 0.000 1.986 79 N HA 0.112 4.852 4.740 -0.000 0.000 0.227 79 N C 0.252 175.757 175.510 -0.008 0.000 1.387 79 N CA 0.417 53.456 53.050 -0.018 0.000 0.810 79 N CB 0.769 39.256 38.487 -0.001 0.000 1.140 79 N HN 0.567 nan 8.380 nan 0.000 0.504 80 E N 0.301 120.484 120.200 -0.027 0.000 2.250 80 E HA 0.431 4.781 4.350 -0.000 0.000 0.269 80 E C -0.608 175.958 176.600 -0.057 0.000 1.018 80 E CA -0.249 56.163 56.400 0.020 0.000 0.873 80 E CB 1.305 31.082 29.700 0.128 0.000 1.134 80 E HN 0.068 nan 8.360 nan 0.000 0.403 81 Q N 1.408 121.259 119.800 0.085 0.000 2.320 81 Q HA 0.349 4.689 4.340 -0.000 0.000 0.268 81 Q C -1.190 175.003 176.000 0.322 0.000 1.023 81 Q CA -0.606 55.242 55.803 0.075 0.000 0.744 81 Q CB 1.094 29.866 28.738 0.058 0.000 1.246 81 Q HN 0.363 nan 8.270 nan 0.000 0.462 82 F N 3.673 123.608 119.950 -0.025 0.000 2.404 82 F HA 0.477 5.004 4.527 -0.000 0.000 0.358 82 F C 0.205 175.985 175.800 -0.034 0.000 1.120 82 F CA -1.146 56.835 58.000 -0.032 0.000 1.144 82 F CB 0.211 39.191 39.000 -0.034 0.000 1.133 82 F HN 0.344 nan 8.300 nan 0.000 0.495 83 I N 3.699 124.343 120.570 0.124 0.000 2.533 83 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 83 I C -0.100 176.011 176.117 -0.010 0.000 1.056 83 I CA -0.784 60.541 61.300 0.042 0.000 1.057 83 I CB 1.958 39.968 38.000 0.016 0.000 1.240 83 I HN 0.385 nan 8.210 nan 0.000 0.423 84 N N 3.543 122.230 118.700 -0.023 0.000 2.508 84 N HA 0.409 5.149 4.740 -0.000 0.000 0.264 84 N C -0.151 175.314 175.510 -0.075 0.000 1.216 84 N CA -0.252 52.769 53.050 -0.048 0.000 0.943 84 N CB 1.668 40.130 38.487 -0.042 0.000 1.113 84 N HN 0.680 nan 8.380 nan 0.000 0.447 85 A N 0.533 123.299 122.820 -0.090 0.000 2.322 85 A HA 0.545 4.865 4.320 -0.000 0.000 0.269 85 A C 0.622 178.133 177.584 -0.122 0.000 1.094 85 A CA -0.006 51.959 52.037 -0.120 0.000 0.807 85 A CB 0.676 19.605 19.000 -0.117 0.000 1.047 85 A HN 0.790 nan 8.150 nan 0.000 0.487 86 A N 1.409 124.134 122.820 -0.157 0.000 1.997 86 A HA 0.347 4.667 4.320 -0.000 0.000 0.198 86 A C 0.817 178.323 177.584 -0.129 0.000 1.449 86 A CA 0.475 52.431 52.037 -0.134 0.000 0.908 86 A CB 0.227 19.137 19.000 -0.151 0.000 0.984 86 A HN 0.662 nan 8.150 nan 0.000 0.487 87 K N 0.301 120.586 120.400 -0.190 0.000 2.221 87 K HA 0.603 4.923 4.320 -0.000 0.000 0.258 87 K C -1.817 174.725 176.600 -0.096 0.000 0.944 87 K CA -0.567 55.638 56.287 -0.137 0.000 0.823 87 K CB 1.843 34.220 32.500 -0.206 0.000 1.113 87 K HN 0.313 nan 8.250 nan 0.000 0.431 88 I N 1.700 122.276 120.570 0.010 0.000 2.595 88 I HA 0.340 4.510 4.170 -0.000 0.000 0.276 88 I C -0.793 175.445 176.117 0.202 0.000 1.109 88 I CA -0.481 60.858 61.300 0.066 0.000 1.084 88 I CB 0.697 38.672 38.000 -0.041 0.000 1.206 88 I HN 0.397 nan 8.210 nan 0.000 0.486 89 I N 4.576 125.288 120.570 0.236 0.000 2.328 89 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 89 I C 0.602 176.925 176.117 0.343 0.000 1.012 89 I CA -0.523 60.947 61.300 0.284 0.000 1.195 89 I CB 1.436 39.603 38.000 0.279 0.000 1.350 89 I HN 0.629 nan 8.210 nan 0.000 0.464 90 T N 1.797 116.516 114.554 0.275 0.000 2.897 90 T HA 0.140 4.490 4.350 -0.000 0.000 0.294 90 T C 0.235 175.067 174.700 0.221 0.000 1.004 90 T CA -0.556 61.649 62.100 0.175 0.000 1.106 90 T CB 0.983 69.858 68.868 0.011 0.000 0.949 90 T HN 0.475 nan 8.240 nan 0.000 0.520 91 H N 4.883 123.901 119.070 -0.087 0.000 3.140 91 H HA 0.011 4.567 4.556 -0.000 0.000 0.316 91 H C -1.241 174.018 175.328 -0.114 0.000 0.986 91 H CA -1.157 54.608 56.048 -0.471 0.000 1.397 91 H CB 0.936 30.145 29.762 -0.920 0.000 1.377 91 H HN 0.486 nan 8.280 nan 0.000 0.585 92 P HA -0.203 nan 4.420 nan 0.000 0.216 92 P C 0.087 177.445 177.300 0.096 0.000 1.157 92 P CA 1.867 64.945 63.100 -0.037 0.000 0.880 92 P CB 0.211 31.834 31.700 -0.129 0.000 0.791 93 N N -1.498 117.348 118.700 0.244 0.000 2.295 93 N HA 0.098 4.838 4.740 -0.000 0.000 0.221 93 N C 0.086 175.687 175.510 0.152 0.000 1.129 93 N CA -0.463 52.702 53.050 0.191 0.000 0.836 93 N CB -0.605 37.990 38.487 0.181 0.000 1.040 93 N HN 0.095 nan 8.380 nan 0.000 0.494 94 F N 1.952 121.936 119.950 0.057 0.000 2.578 94 F HA 0.165 4.692 4.527 -0.000 0.000 0.376 94 F C 0.179 175.962 175.800 -0.030 0.000 1.085 94 F CA -0.591 57.394 58.000 -0.025 0.000 1.260 94 F CB 0.381 39.365 39.000 -0.027 0.000 1.095 94 F HN -0.016 nan 8.300 nan 0.000 0.573 95 N N 4.374 122.534 118.700 -0.900 0.000 2.518 95 N HA 0.256 4.995 4.740 -0.000 0.000 0.254 95 N C 0.877 175.759 175.510 -1.047 0.000 0.979 95 N CA 0.155 52.750 53.050 -0.757 0.000 0.930 95 N CB 1.415 39.682 38.487 -0.368 0.000 1.152 95 N HN 0.834 nan 8.380 nan 0.000 0.505 96 G N 3.058 111.284 108.800 -0.955 0.000 2.442 96 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 96 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 96 G C 1.140 175.841 174.900 -0.333 0.000 1.141 96 G CA 0.764 45.530 45.100 -0.557 0.000 0.763 96 G HN 0.651 nan 8.290 nan 0.000 0.554 97 N N 0.019 118.541 118.700 -0.297 0.000 2.047 97 N HA -0.099 4.641 4.740 -0.000 0.000 0.193 97 N C 2.380 177.742 175.510 -0.246 0.000 1.055 97 N CA 1.762 54.680 53.050 -0.220 0.000 0.847 97 N CB -0.381 38.003 38.487 -0.172 0.000 1.038 97 N HN 0.388 nan 8.380 nan 0.000 0.427 98 T N -0.506 113.902 114.554 -0.244 0.000 3.118 98 T HA 0.116 4.466 4.350 -0.000 0.000 0.260 98 T C 1.104 175.653 174.700 -0.250 0.000 1.139 98 T CA 0.350 62.319 62.100 -0.219 0.000 1.085 98 T CB -0.516 68.261 68.868 -0.153 0.000 0.934 98 T HN 0.342 nan 8.240 nan 0.000 0.518 99 L N -1.261 119.788 121.223 -0.290 0.000 5.051 99 L HA -0.175 4.165 4.340 -0.000 0.000 0.432 99 L C 0.205 177.073 176.870 -0.005 0.000 1.055 99 L CA 0.798 55.526 54.840 -0.186 0.000 1.095 99 L CB -2.689 39.125 42.059 -0.409 0.000 1.957 99 L HN 0.321 nan 8.230 nan 0.000 0.727 100 D N 1.532 121.892 120.400 -0.066 0.000 2.382 100 D HA 0.226 4.866 4.640 -0.000 0.000 0.245 100 D C 0.854 177.200 176.300 0.075 0.000 1.120 100 D CA 0.766 54.775 54.000 0.015 0.000 0.890 100 D CB 0.271 41.051 40.800 -0.034 0.000 1.201 100 D HN 0.291 nan 8.370 nan 0.000 0.433 101 N N 1.698 120.451 118.700 0.088 0.000 2.783 101 N HA -0.209 4.531 4.740 -0.000 0.000 0.247 101 N C -1.223 174.365 175.510 0.129 0.000 1.089 101 N CA 0.151 53.191 53.050 -0.017 0.000 0.690 101 N CB -0.607 37.781 38.487 -0.165 0.000 0.991 101 N HN 0.419 nan 8.380 nan 0.000 0.552 102 D N 1.592 122.088 120.400 0.160 0.000 2.455 102 D HA 0.399 5.039 4.640 -0.000 0.000 0.234 102 D C -0.432 175.743 176.300 -0.208 0.000 1.224 102 D CA 0.439 54.464 54.000 0.041 0.000 0.999 102 D CB 0.104 41.032 40.800 0.213 0.000 1.072 102 D HN 0.368 nan 8.370 nan 0.000 0.514 103 I N 3.130 123.485 120.570 -0.358 0.000 2.710 103 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 103 I C -1.494 174.529 176.117 -0.156 0.000 1.318 103 I CA -0.705 60.408 61.300 -0.311 0.000 1.045 103 I CB 1.242 38.890 38.000 -0.587 0.000 1.307 103 I HN 0.213 nan 8.210 nan 0.000 0.424 104 M N 6.708 126.309 119.600 0.002 0.000 2.531 104 M HA 0.647 5.127 4.480 -0.000 0.000 0.286 104 M C -2.230 174.203 176.300 0.222 0.000 1.232 104 M CA -0.819 54.582 55.300 0.169 0.000 0.877 104 M CB 2.438 35.093 32.600 0.090 0.000 1.726 104 M HN 0.407 nan 8.290 nan 0.000 0.463 105 L N 2.755 124.155 121.223 0.294 0.000 2.329 105 L HA 0.681 5.021 4.340 -0.000 0.000 0.279 105 L C -1.046 175.994 176.870 0.283 0.000 1.014 105 L CA -0.630 54.396 54.840 0.310 0.000 0.814 105 L CB 2.148 44.392 42.059 0.310 0.000 1.257 105 L HN 0.687 nan 8.230 nan 0.000 0.424 106 I N 3.107 123.799 120.570 0.203 0.000 2.418 106 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 106 I C -0.236 175.754 176.117 -0.212 0.000 1.008 106 I CA -0.640 60.659 61.300 -0.002 0.000 1.104 106 I CB 1.887 39.871 38.000 -0.027 0.000 1.264 106 I HN 0.501 nan 8.210 nan 0.000 0.438 107 K N 7.409 127.487 120.400 -0.536 0.000 2.262 107 K HA 0.438 4.758 4.320 -0.000 0.000 0.282 107 K C -0.582 175.734 176.600 -0.474 0.000 1.066 107 K CA -0.587 55.150 56.287 -0.917 0.000 0.901 107 K CB 0.781 32.514 32.500 -1.279 0.000 1.089 107 K HN 0.584 nan 8.250 nan 0.000 0.476 108 L N 3.618 124.624 121.223 -0.363 0.000 2.499 108 L HA -0.040 4.300 4.340 -0.000 0.000 0.273 108 L C 1.644 178.394 176.870 -0.200 0.000 1.195 108 L CA 0.012 54.731 54.840 -0.201 0.000 0.882 108 L CB 0.936 42.923 42.059 -0.121 0.000 1.133 108 L HN 0.787 nan 8.230 nan 0.000 0.483 109 S N 0.555 116.169 115.700 -0.144 0.000 2.595 109 S HA 0.004 4.473 4.470 -0.000 0.000 0.235 109 S C 0.456 175.006 174.600 -0.084 0.000 0.974 109 S CA -0.112 58.018 58.200 -0.117 0.000 0.942 109 S CB -0.060 63.089 63.200 -0.085 0.000 0.766 109 S HN 0.612 nan 8.310 nan 0.000 0.536 110 S N 2.332 117.987 115.700 -0.076 0.000 2.590 110 S HA 0.388 4.858 4.470 -0.000 0.000 0.286 110 S C -3.079 171.497 174.600 -0.041 0.000 1.147 110 S CA -1.082 57.090 58.200 -0.047 0.000 0.963 110 S CB 1.967 65.150 63.200 -0.030 0.000 1.124 110 S HN 0.227 nan 8.310 nan 0.000 0.458 111 P HA 0.230 nan 4.420 nan 0.000 0.266 111 P C -0.167 177.134 177.300 0.002 0.000 1.195 111 P CA -0.098 62.996 63.100 -0.011 0.000 0.768 111 P CB 0.350 32.053 31.700 0.005 0.000 0.838 112 A N 3.508 126.336 122.820 0.013 0.000 2.310 112 A HA 0.318 4.637 4.320 -0.000 0.000 0.260 112 A C 0.403 178.000 177.584 0.022 0.000 1.112 112 A CA 0.053 52.104 52.037 0.022 0.000 0.804 112 A CB -0.444 18.577 19.000 0.036 0.000 1.081 112 A HN 0.520 nan 8.150 nan 0.000 0.499 113 T N 1.925 116.491 114.554 0.021 0.000 3.016 113 T HA 0.398 4.748 4.350 -0.000 0.000 0.335 113 T C -0.417 174.296 174.700 0.022 0.000 1.176 113 T CA -0.192 61.918 62.100 0.017 0.000 0.987 113 T CB -0.519 68.354 68.868 0.008 0.000 1.073 113 T HN 0.340 nan 8.240 nan 0.000 0.547 114 L N 5.816 127.055 121.223 0.027 0.000 2.462 114 L HA 0.322 4.662 4.340 -0.000 0.000 0.272 114 L C 1.063 177.947 176.870 0.023 0.000 1.166 114 L CA 0.472 55.331 54.840 0.032 0.000 0.880 114 L CB -0.541 41.541 42.059 0.039 0.000 1.142 114 L HN 0.732 nan 8.230 nan 0.000 0.473 115 N N 0.007 118.720 118.700 0.020 0.000 3.587 115 N HA 0.269 5.009 4.740 -0.000 0.000 0.339 115 N C 0.550 176.064 175.510 0.007 0.000 1.636 115 N CA -0.075 52.982 53.050 0.012 0.000 0.788 115 N CB 0.479 38.969 38.487 0.006 0.000 2.205 115 N HN 0.265 nan 8.380 nan 0.000 0.600 116 S N 0.083 115.783 115.700 -0.001 0.000 2.363 116 S HA -0.203 4.267 4.470 -0.000 0.000 0.218 116 S C 2.343 176.930 174.600 -0.020 0.000 1.035 116 S CA 1.884 60.078 58.200 -0.011 0.000 1.043 116 S CB -1.275 61.916 63.200 -0.015 0.000 0.986 116 S HN 0.794 nan 8.310 nan 0.000 0.423 117 R N 0.613 121.101 120.500 -0.020 0.000 2.339 117 R HA 0.461 4.801 4.340 -0.000 0.000 0.199 117 R C 0.702 176.998 176.300 -0.008 0.000 1.018 117 R CA 0.978 57.062 56.100 -0.026 0.000 1.036 117 R CB -1.096 29.192 30.300 -0.019 0.000 0.899 117 R HN 0.457 nan 8.270 nan 0.000 0.473 118 V N -0.072 119.845 119.914 0.005 0.000 2.629 118 V HA 0.642 4.762 4.120 -0.000 0.000 0.263 118 V C -0.134 175.984 176.094 0.040 0.000 0.959 118 V CA -0.885 61.431 62.300 0.027 0.000 0.869 118 V CB 0.530 32.376 31.823 0.039 0.000 1.060 118 V HN 0.599 nan 8.190 nan 0.000 0.474 119 A N 2.640 125.489 122.820 0.048 0.000 2.452 119 A HA 1.039 5.359 4.320 -0.000 0.000 0.285 119 A C 0.290 177.961 177.584 0.146 0.000 1.209 119 A CA -0.215 51.872 52.037 0.083 0.000 0.940 119 A CB 1.539 20.585 19.000 0.078 0.000 1.440 119 A HN 0.802 nan 8.150 nan 0.000 0.480 120 T N -2.303 112.342 114.554 0.152 0.000 2.861 120 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 120 T C -0.509 174.274 174.700 0.138 0.000 1.003 120 T CA -0.534 61.659 62.100 0.155 0.000 0.977 120 T CB 0.989 69.914 68.868 0.095 0.000 0.996 120 T HN 1.273 nan 8.240 nan 0.000 0.448 121 V N 2.537 122.480 119.914 0.049 0.000 2.732 121 V HA 0.526 4.645 4.120 -0.000 0.000 0.297 121 V C 0.545 176.583 176.094 -0.094 0.000 1.060 121 V CA -0.202 61.997 62.300 -0.168 0.000 1.038 121 V CB 1.504 32.916 31.823 -0.685 0.000 1.003 121 V HN 1.148 nan 8.190 nan 0.000 0.481 122 S N 5.457 121.108 115.700 -0.081 0.000 2.565 122 S HA 0.468 4.938 4.470 -0.000 0.000 0.276 122 S C -0.241 174.324 174.600 -0.058 0.000 1.326 122 S CA -0.550 57.621 58.200 -0.048 0.000 1.045 122 S CB 0.233 63.416 63.200 -0.029 0.000 0.918 122 S HN 0.626 nan 8.310 nan 0.000 0.505 123 L N 5.999 127.201 121.223 -0.034 0.000 2.439 123 L HA 0.324 4.664 4.340 -0.000 0.000 0.269 123 L C -1.684 175.175 176.870 -0.018 0.000 1.179 123 L CA -1.852 52.975 54.840 -0.021 0.000 0.828 123 L CB 0.319 42.374 42.059 -0.007 0.000 1.106 123 L HN 0.502 nan 8.230 nan 0.000 0.467 124 P HA 0.103 nan 4.420 nan 0.000 0.267 124 P C -0.299 176.997 177.300 -0.006 0.000 1.209 124 P CA -0.052 63.041 63.100 -0.011 0.000 0.763 124 P CB 0.519 32.216 31.700 -0.006 0.000 0.816 128 c N 2.170 120.759 118.600 -0.018 0.000 2.539 128 c HA 0.818 5.388 4.570 -0.000 0.000 0.392 128 c C 1.457 175.534 174.090 -0.021 0.000 1.269 128 c CA 0.140 56.457 56.329 -0.020 0.000 2.250 128 c CB -0.086 42.411 42.510 -0.022 0.000 2.584 128 c HN 1.110 nan 8.230 nan 0.000 0.589 129 A N 2.565 125.369 122.820 -0.026 0.000 2.488 129 A HA 0.520 4.840 4.320 -0.000 0.000 0.249 129 A C 0.605 178.173 177.584 -0.028 0.000 1.083 129 A CA 0.250 52.268 52.037 -0.031 0.000 0.768 129 A CB -0.033 18.940 19.000 -0.046 0.000 1.017 129 A HN 1.254 nan 8.150 nan 0.000 0.496 133 G N 0.476 109.268 108.800 -0.013 0.000 2.184 133 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.264 133 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.264 133 G C 0.497 175.392 174.900 -0.008 0.000 0.975 133 G CA 0.922 46.020 45.100 -0.004 0.000 0.642 133 G HN 1.765 nan 8.290 nan 0.000 0.536 134 T N 1.231 115.772 114.554 -0.020 0.000 2.799 134 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 134 T C 0.396 175.078 174.700 -0.030 0.000 0.947 134 T CA 0.322 62.409 62.100 -0.022 0.000 1.141 134 T CB 1.534 70.384 68.868 -0.030 0.000 0.891 134 T HN 0.475 nan 8.240 nan 0.000 0.533 135 E N 1.482 121.674 120.200 -0.014 0.000 2.383 135 E HA 0.344 4.693 4.350 -0.000 0.000 0.264 135 E C -0.662 175.923 176.600 -0.025 0.000 1.050 135 E CA -0.330 56.065 56.400 -0.009 0.000 0.896 135 E CB 0.404 30.115 29.700 0.018 0.000 0.982 135 E HN 0.706 nan 8.360 nan 0.000 0.424 136 c N 2.652 121.230 118.600 -0.037 0.000 3.236 136 c HA 0.559 5.129 4.570 -0.000 0.000 0.312 136 c C -1.383 172.693 174.090 -0.024 0.000 1.374 136 c CA -0.998 55.300 56.329 -0.051 0.000 1.455 136 c CB 1.018 43.456 42.510 -0.119 0.000 1.834 136 c HN 0.691 nan 8.230 nan 0.000 0.460 137 L N 2.140 123.354 121.223 -0.014 0.000 2.325 137 L HA 0.765 5.105 4.340 -0.000 0.000 0.281 137 L C -0.889 175.975 176.870 -0.009 0.000 1.004 137 L CA -0.193 54.658 54.840 0.018 0.000 0.823 137 L CB 0.657 42.753 42.059 0.061 0.000 1.236 137 L HN 0.604 nan 8.230 nan 0.000 0.415 138 I N 3.808 124.365 120.570 -0.021 0.000 2.530 138 I HA 0.705 4.874 4.170 -0.000 0.000 0.297 138 I C -0.146 175.942 176.117 -0.048 0.000 1.011 138 I CA -0.403 60.884 61.300 -0.021 0.000 1.107 138 I CB 2.023 40.023 38.000 -0.001 0.000 1.285 138 I HN 0.721 nan 8.210 nan 0.000 0.436 139 S N 2.961 118.629 115.700 -0.052 0.000 2.618 139 S HA 1.020 5.490 4.470 -0.000 0.000 0.277 139 S C -0.498 174.010 174.600 -0.153 0.000 1.138 139 S CA -0.687 57.418 58.200 -0.159 0.000 0.844 139 S CB 2.458 65.530 63.200 -0.214 0.000 1.127 139 S HN 1.173 nan 8.310 nan 0.000 0.474 140 G N -0.657 107.962 108.800 -0.301 0.000 2.316 140 G HA2 0.393 4.352 3.960 -0.000 0.000 0.296 140 G HA3 0.393 4.352 3.960 -0.000 0.000 0.296 140 G C -1.567 173.138 174.900 -0.325 0.000 1.399 140 G CA -0.772 44.210 45.100 -0.196 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.565 141 W N 1.165 122.441 121.300 -0.040 0.000 2.771 141 W HA 0.410 5.070 4.660 -0.000 0.000 0.412 141 W C 0.984 177.524 176.519 0.035 0.000 0.965 141 W CA -0.186 57.072 57.345 -0.145 0.000 2.045 141 W CB 1.063 30.209 29.460 -0.523 0.000 1.176 141 W HN 0.833 nan 8.180 nan 0.000 0.634 142 G N 1.151 110.146 108.800 0.325 0.000 2.621 142 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.271 142 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.271 142 G C 0.101 175.186 174.900 0.309 0.000 1.236 142 G CA -0.371 44.988 45.100 0.433 0.000 0.958 142 G HN -0.055 nan 8.290 nan 0.000 0.512 143 N N -0.828 117.985 118.700 0.188 0.000 2.353 143 N HA -0.020 4.720 4.740 -0.000 0.000 0.248 143 N C 1.543 176.986 175.510 -0.113 0.000 1.240 143 N CA 0.805 53.679 53.050 -0.294 0.000 0.862 143 N CB 0.888 39.164 38.487 -0.352 0.000 1.086 143 N HN 0.442 nan 8.380 nan 0.000 0.453 144 T N -0.376 114.087 114.554 -0.151 0.000 3.022 144 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 144 T C 0.430 175.099 174.700 -0.051 0.000 1.060 144 T CA 0.259 62.319 62.100 -0.065 0.000 1.013 144 T CB 0.330 69.170 68.868 -0.046 0.000 0.982 144 T HN 0.325 nan 8.240 nan 0.000 0.508 145 K N 1.404 121.757 120.400 -0.078 0.000 2.182 145 K HA 0.538 4.858 4.320 -0.000 0.000 0.262 145 K C 0.576 177.163 176.600 -0.021 0.000 0.957 145 K CA -0.458 55.804 56.287 -0.043 0.000 0.842 145 K CB 1.831 34.300 32.500 -0.050 0.000 1.099 145 K HN -0.035 nan 8.250 nan 0.000 0.438 146 S N 0.649 116.351 115.700 0.003 0.000 2.343 146 S HA -0.091 4.379 4.470 -0.000 0.000 0.219 146 S C 0.619 175.230 174.600 0.018 0.000 1.033 146 S CA 0.890 59.102 58.200 0.021 0.000 1.014 146 S CB 0.053 63.270 63.200 0.028 0.000 0.915 146 S HN 0.505 nan 8.310 nan 0.000 0.435 147 S N 0.494 116.201 115.700 0.011 0.000 2.451 147 S HA 0.656 5.126 4.470 -0.000 0.000 0.301 147 S C 0.398 174.997 174.600 -0.001 0.000 1.116 147 S CA -0.068 58.139 58.200 0.011 0.000 1.093 147 S CB 1.225 64.434 63.200 0.014 0.000 1.017 147 S HN 0.865 nan 8.310 nan 0.000 0.482 148 G N 2.308 111.108 108.800 -0.001 0.000 2.685 148 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.387 148 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.387 148 G C -0.721 174.152 174.900 -0.044 0.000 1.324 148 G CA -0.507 44.587 45.100 -0.011 0.000 0.878 148 G HN 1.403 nan 8.290 nan 0.000 0.527 149 S N -1.639 114.023 115.700 -0.064 0.000 2.677 149 S HA 0.739 5.209 4.470 -0.000 0.000 0.283 149 S C -0.539 173.953 174.600 -0.180 0.000 1.159 149 S CA 0.316 58.414 58.200 -0.170 0.000 1.001 149 S CB 1.885 65.012 63.200 -0.122 0.000 1.032 149 S HN 2.040 nan 8.310 nan 0.000 0.487 150 S N 2.552 118.084 115.700 -0.280 0.000 2.774 150 S HA 0.547 5.017 4.470 -0.000 0.000 0.297 150 S C -1.677 172.774 174.600 -0.248 0.000 1.143 150 S CA -0.478 57.623 58.200 -0.166 0.000 1.090 150 S CB 0.125 63.276 63.200 -0.082 0.000 1.019 150 S HN 0.597 nan 8.310 nan 0.000 0.482 151 Y N 5.508 125.835 120.300 0.045 0.000 2.383 151 Y HA 0.406 4.956 4.550 -0.000 0.000 0.344 151 Y C -1.399 174.526 175.900 0.042 0.000 0.986 151 Y CA -1.881 56.250 58.100 0.051 0.000 1.175 151 Y CB 0.656 39.149 38.460 0.056 0.000 1.152 151 Y HN 0.540 nan 8.280 nan 0.000 0.511 152 P HA 0.169 nan 4.420 nan 0.000 0.274 152 P C 0.140 177.535 177.300 0.157 0.000 1.246 152 P CA -0.151 63.032 63.100 0.139 0.000 0.795 152 P CB 1.860 33.622 31.700 0.103 0.000 1.006 153 S N -0.246 115.517 115.700 0.104 0.000 2.371 153 S HA 0.085 4.555 4.470 -0.000 0.000 0.219 153 S C 0.981 175.674 174.600 0.156 0.000 1.040 153 S CA 0.107 58.349 58.200 0.070 0.000 0.958 153 S CB -0.192 63.026 63.200 0.029 0.000 0.860 153 S HN 0.329 nan 8.310 nan 0.000 0.487 154 L N 2.480 123.758 121.223 0.092 0.000 2.436 154 L HA 0.316 4.656 4.340 -0.000 0.000 0.265 154 L C 0.160 177.013 176.870 -0.029 0.000 1.168 154 L CA -0.208 54.621 54.840 -0.018 0.000 0.815 154 L CB 0.142 42.086 42.059 -0.191 0.000 1.109 154 L HN 0.262 nan 8.230 nan 0.000 0.462 155 L N 2.743 123.813 121.223 -0.255 0.000 2.456 155 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 155 L C 0.169 176.750 176.870 -0.482 0.000 1.189 155 L CA 0.448 54.801 54.840 -0.811 0.000 0.846 155 L CB 0.374 42.013 42.059 -0.699 0.000 1.111 155 L HN 0.503 nan 8.230 nan 0.000 0.475 156 Q N 3.249 122.754 119.800 -0.492 0.000 2.306 156 Q HA 0.444 4.783 4.340 -0.000 0.000 0.265 156 Q C -1.079 174.673 176.000 -0.414 0.000 1.022 156 Q CA -0.350 55.238 55.803 -0.358 0.000 0.853 156 Q CB 1.923 30.522 28.738 -0.231 0.000 1.327 156 Q HN 0.740 nan 8.270 nan 0.000 0.449 157 c N 1.657 119.906 118.600 -0.586 0.000 2.614 157 c HA 0.795 5.365 4.570 -0.000 0.000 0.320 157 c C -0.735 173.086 174.090 -0.448 0.000 1.200 157 c CA -0.598 55.358 56.329 -0.621 0.000 1.700 157 c CB 1.523 43.488 42.510 -0.908 0.000 2.275 157 c HN 0.743 nan 8.230 nan 0.000 0.492 158 L N 3.035 124.181 121.223 -0.128 0.000 2.455 158 L HA 0.581 4.921 4.340 -0.000 0.000 0.264 158 L C -1.328 175.625 176.870 0.138 0.000 0.968 158 L CA -0.213 54.672 54.840 0.076 0.000 0.827 158 L CB 1.489 43.588 42.059 0.067 0.000 1.317 158 L HN 0.476 nan 8.230 nan 0.000 0.407 159 K N 4.343 124.880 120.400 0.228 0.000 2.293 159 K HA 0.866 5.186 4.320 -0.000 0.000 0.267 159 K C -1.004 175.717 176.600 0.202 0.000 1.010 159 K CA -0.347 56.049 56.287 0.182 0.000 0.875 159 K CB 1.658 34.271 32.500 0.190 0.000 1.106 159 K HN 0.716 nan 8.250 nan 0.000 0.450 160 A N 4.588 127.432 122.820 0.040 0.000 2.520 160 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 160 A C -2.834 174.653 177.584 -0.162 0.000 1.051 160 A CA -1.487 50.457 52.037 -0.156 0.000 0.690 160 A CB 1.890 20.669 19.000 -0.369 0.000 1.281 160 A HN 0.349 nan 8.150 nan 0.000 0.402 161 P HA 0.377 nan 4.420 nan 0.000 0.290 161 P C -0.273 176.937 177.300 -0.149 0.000 1.275 161 P CA -0.525 62.513 63.100 -0.103 0.000 0.841 161 P CB 1.645 33.335 31.700 -0.017 0.000 1.042 162 V N 4.842 124.686 119.914 -0.117 0.000 2.397 162 V HA 0.112 4.232 4.120 -0.000 0.000 0.262 162 V C -0.002 176.051 176.094 -0.068 0.000 1.047 162 V CA -0.200 62.032 62.300 -0.113 0.000 1.003 162 V CB -1.386 30.376 31.823 -0.101 0.000 1.037 162 V HN 0.277 nan 8.190 nan 0.000 0.480 163 L N 6.369 127.554 121.223 -0.063 0.000 2.483 163 L HA 0.245 4.585 4.340 -0.000 0.000 0.275 163 L C 1.123 177.986 176.870 -0.011 0.000 1.220 163 L CA 0.209 55.033 54.840 -0.027 0.000 0.833 163 L CB 0.538 42.587 42.059 -0.015 0.000 1.102 163 L HN 0.861 nan 8.230 nan 0.000 0.490 164 S N -0.539 115.161 115.700 0.001 0.000 2.585 164 S HA -0.011 4.459 4.470 -0.000 0.000 0.273 164 S C 0.543 175.152 174.600 0.015 0.000 1.339 164 S CA -0.515 57.688 58.200 0.006 0.000 1.028 164 S CB 1.441 64.646 63.200 0.009 0.000 0.906 164 S HN 0.741 nan 8.310 nan 0.000 0.528 165 D N 1.935 122.344 120.400 0.015 0.000 2.117 165 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 165 D C 1.828 178.147 176.300 0.031 0.000 0.987 165 D CA 1.879 55.894 54.000 0.024 0.000 0.829 165 D CB -0.387 40.423 40.800 0.018 0.000 0.961 165 D HN 0.547 nan 8.370 nan 0.000 0.460 166 S N -0.742 114.973 115.700 0.024 0.000 2.387 166 S HA -0.178 4.292 4.470 -0.000 0.000 0.230 166 S C 2.138 176.756 174.600 0.030 0.000 1.035 166 S CA 1.264 59.480 58.200 0.025 0.000 1.014 166 S CB -0.396 62.815 63.200 0.019 0.000 0.836 166 S HN 0.213 nan 8.310 nan 0.000 0.466 167 S N -0.129 115.589 115.700 0.030 0.000 2.371 167 S HA -0.066 4.404 4.470 -0.000 0.000 0.221 167 S C 2.197 176.826 174.600 0.048 0.000 1.036 167 S CA 0.668 58.887 58.200 0.032 0.000 0.965 167 S CB -0.548 62.668 63.200 0.027 0.000 0.845 167 S HN 0.705 nan 8.310 nan 0.000 0.475 168 c N 2.725 121.361 118.600 0.059 0.000 2.388 168 c HA -0.121 4.449 4.570 -0.000 0.000 0.277 168 c C 2.646 176.823 174.090 0.146 0.000 1.210 168 c CA 1.226 57.615 56.329 0.100 0.000 1.743 168 c CB -1.146 41.406 42.510 0.070 0.000 2.047 168 c HN 0.480 nan 8.230 nan 0.000 0.458 169 K N 0.749 121.216 120.400 0.111 0.000 2.089 169 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 169 K C 2.174 178.840 176.600 0.111 0.000 1.048 169 K CA 1.914 58.275 56.287 0.123 0.000 0.926 169 K CB -0.808 31.741 32.500 0.082 0.000 0.714 169 K HN 0.571 nan 8.250 nan 0.000 0.448 170 S N 1.116 116.857 115.700 0.068 0.000 2.370 170 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 170 S C 2.140 176.744 174.600 0.006 0.000 1.033 170 S CA 1.518 59.739 58.200 0.036 0.000 1.011 170 S CB -0.134 63.078 63.200 0.019 0.000 0.852 170 S HN 0.285 nan 8.310 nan 0.000 0.457 171 S N -0.335 115.352 115.700 -0.021 0.000 2.428 171 S HA 0.040 4.510 4.470 -0.000 0.000 0.230 171 S C -0.064 174.318 174.600 -0.362 0.000 1.014 171 S CA 0.730 58.810 58.200 -0.200 0.000 0.957 171 S CB -0.107 62.941 63.200 -0.255 0.000 0.784 171 S HN 0.551 nan 8.310 nan 0.000 0.499 172 Y N 1.554 121.926 120.300 0.121 0.000 2.584 172 Y HA 0.338 4.888 4.550 -0.000 0.000 0.358 172 Y C -2.735 173.263 175.900 0.164 0.000 1.028 172 Y CA -2.924 55.303 58.100 0.211 0.000 1.148 172 Y CB 0.534 39.158 38.460 0.274 0.000 1.126 172 Y HN 0.035 nan 8.280 nan 0.000 0.658 173 P HA 0.080 nan 4.420 nan 0.000 0.267 173 P C 1.022 178.417 177.300 0.158 0.000 1.205 173 P CA 1.349 64.537 63.100 0.146 0.000 0.765 173 P CB 1.401 33.151 31.700 0.083 0.000 0.828 174 G N 3.572 112.450 108.800 0.130 0.000 2.205 174 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.261 174 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.261 174 G C 0.831 175.803 174.900 0.121 0.000 0.980 174 G CA 0.383 45.546 45.100 0.105 0.000 0.632 174 G HN 0.558 nan 8.290 nan 0.000 0.533 175 Q N -0.633 119.283 119.800 0.193 0.000 2.378 175 Q HA 0.340 4.680 4.340 -0.000 0.000 0.216 175 Q C 0.673 176.806 176.000 0.222 0.000 0.892 175 Q CA 0.016 55.946 55.803 0.211 0.000 0.931 175 Q CB 0.769 29.705 28.738 0.330 0.000 1.086 175 Q HN 0.498 nan 8.270 nan 0.000 0.528 176 I N 2.574 123.262 120.570 0.195 0.000 2.396 176 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 176 I C 0.934 177.110 176.117 0.097 0.000 1.056 176 I CA 0.078 61.466 61.300 0.145 0.000 1.365 176 I CB 0.302 38.373 38.000 0.118 0.000 1.407 176 I HN 0.085 nan 8.210 nan 0.000 0.509 177 T N 2.052 116.659 114.554 0.088 0.000 2.852 177 T HA 0.452 4.802 4.350 -0.000 0.000 0.281 177 T C 1.330 176.052 174.700 0.038 0.000 0.993 177 T CA -0.223 61.910 62.100 0.055 0.000 0.933 177 T CB 1.026 69.924 68.868 0.050 0.000 1.187 177 T HN 0.650 nan 8.240 nan 0.000 0.559 178 G N -0.030 108.780 108.800 0.017 0.000 2.534 178 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 178 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 178 G C 1.022 175.917 174.900 -0.009 0.000 1.128 178 G CA -0.074 45.025 45.100 -0.001 0.000 0.784 178 G HN 0.715 nan 8.290 nan 0.000 0.542 179 N N 0.083 118.789 118.700 0.010 0.000 2.230 179 N HA 0.188 4.928 4.740 -0.000 0.000 0.202 179 N C 0.131 175.689 175.510 0.080 0.000 1.119 179 N CA 0.186 53.254 53.050 0.030 0.000 0.851 179 N CB 0.555 39.076 38.487 0.057 0.000 0.990 179 N HN 0.328 nan 8.380 nan 0.000 0.497 180 M N 1.086 120.725 119.600 0.065 0.000 2.393 180 M HA 0.525 5.005 4.480 -0.000 0.000 0.316 180 M C -0.289 176.027 176.300 0.026 0.000 1.087 180 M CA -0.760 54.576 55.300 0.061 0.000 0.937 180 M CB 2.610 35.249 32.600 0.066 0.000 1.668 180 M HN -0.119 nan 8.290 nan 0.000 0.438 181 I N -1.686 118.900 120.570 0.026 0.000 2.910 181 I HA 0.782 4.952 4.170 -0.000 0.000 0.310 181 I C -1.004 175.124 176.117 0.019 0.000 1.043 181 I CA -0.809 60.499 61.300 0.014 0.000 1.053 181 I CB 2.033 40.035 38.000 0.003 0.000 1.242 181 I HN 0.588 nan 8.210 nan 0.000 0.452 182 c N 2.449 121.055 118.600 0.011 0.000 2.435 182 c HA 0.770 5.340 4.570 -0.000 0.000 0.333 182 c C -0.000 174.099 174.090 0.016 0.000 1.202 182 c CA -0.291 56.057 56.329 0.031 0.000 1.830 182 c CB 1.401 43.925 42.510 0.024 0.000 2.326 182 c HN 0.582 nan 8.230 nan 0.000 0.507 183 V N 3.893 123.845 119.914 0.063 0.000 2.722 183 V HA 0.278 4.398 4.120 -0.000 0.000 0.260 183 V C -1.198 174.815 176.094 -0.135 0.000 0.941 183 V CA -0.219 61.996 62.300 -0.142 0.000 0.888 183 V CB 0.088 31.623 31.823 -0.480 0.000 1.059 183 V HN 0.696 nan 8.190 nan 0.000 0.486 184 F N 3.508 123.490 119.950 0.053 0.000 2.410 184 F HA 0.491 5.017 4.527 -0.000 0.000 0.349 184 F C 1.181 177.002 175.800 0.035 0.000 1.117 184 F CA -0.918 57.105 58.000 0.037 0.000 1.104 184 F CB 1.277 40.296 39.000 0.032 0.000 1.122 184 F HN 0.236 nan 8.300 nan 0.000 0.483 185 L N 1.718 123.049 121.223 0.180 0.000 2.549 185 L HA -0.122 4.218 4.340 -0.000 0.000 0.230 185 L C 1.183 178.113 176.870 0.100 0.000 1.162 185 L CA 1.108 56.010 54.840 0.103 0.000 0.834 185 L CB -0.555 41.545 42.059 0.068 0.000 0.947 185 L HN 0.607 nan 8.230 nan 0.000 0.452 186 E N -0.001 120.283 120.200 0.140 0.000 2.474 186 E HA 0.254 4.604 4.350 -0.000 0.000 0.194 186 E C 0.839 177.492 176.600 0.089 0.000 1.041 186 E CA 0.451 56.904 56.400 0.088 0.000 0.874 186 E CB 0.329 30.062 29.700 0.054 0.000 0.914 186 E HN 0.261 nan 8.360 nan 0.000 0.498 187 G N 2.461 111.347 108.800 0.144 0.000 3.445 187 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.680 187 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.680 187 G C -0.796 174.189 174.900 0.142 0.000 0.972 187 G CA -0.455 44.725 45.100 0.133 0.000 0.798 187 G HN 0.132 nan 8.290 nan 0.000 0.461 188 K N 0.996 121.547 120.400 0.253 0.000 3.476 188 K HA -0.057 4.263 4.320 -0.000 0.000 0.453 188 K C 0.095 176.879 176.600 0.306 0.000 1.425 188 K CA 1.821 58.303 56.287 0.325 0.000 1.099 188 K CB 0.039 32.850 32.500 0.518 0.000 1.515 188 K HN 0.960 nan 8.250 nan 0.000 0.346 189 D N 0.129 120.636 120.400 0.179 0.000 2.779 189 D HA 0.342 4.982 4.640 -0.000 0.000 0.331 189 D C -0.883 175.480 176.300 0.105 0.000 1.331 189 D CA -0.205 53.871 54.000 0.126 0.000 0.866 189 D CB 1.114 41.978 40.800 0.108 0.000 1.409 189 D HN 0.316 nan 8.370 nan 0.000 0.486 190 S N -0.767 114.988 115.700 0.091 0.000 2.647 190 S HA 0.853 5.323 4.470 -0.000 0.000 0.284 190 S C -0.240 174.397 174.600 0.061 0.000 1.134 190 S CA -0.512 57.736 58.200 0.080 0.000 1.027 190 S CB 1.370 64.621 63.200 0.084 0.000 1.180 190 S HN 0.783 nan 8.310 nan 0.000 0.521 191 c N -1.215 117.432 118.600 0.078 0.000 3.271 191 c HA 0.370 4.939 4.570 -0.000 0.000 0.362 191 c C -1.653 172.527 174.090 0.150 0.000 1.567 191 c CA -0.583 55.803 56.329 0.095 0.000 1.144 191 c CB 0.355 42.913 42.510 0.080 0.000 1.807 191 c HN 0.907 nan 8.230 nan 0.000 0.423 192 Q N 0.686 120.593 119.800 0.178 0.000 2.263 192 Q HA 0.428 4.768 4.340 -0.000 0.000 0.289 192 Q C 0.901 177.118 176.000 0.361 0.000 1.061 192 Q CA 1.925 57.879 55.803 0.251 0.000 0.927 192 Q CB 0.083 28.987 28.738 0.277 0.000 1.154 192 Q HN 1.587 nan 8.270 nan 0.000 0.378 193 G N 2.522 111.505 108.800 0.306 0.000 2.195 193 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.224 193 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.224 193 G C 0.352 175.463 174.900 0.353 0.000 0.990 193 G CA 0.131 45.437 45.100 0.344 0.000 0.639 193 G HN 0.599 nan 8.290 nan 0.000 0.514 194 D N 0.690 121.241 120.400 0.252 0.000 2.392 194 D HA 0.261 4.901 4.640 -0.000 0.000 0.206 194 D C 1.426 177.806 176.300 0.133 0.000 1.046 194 D CA 0.608 54.728 54.000 0.201 0.000 0.865 194 D CB 0.229 41.121 40.800 0.153 0.000 0.969 194 D HN 0.331 nan 8.370 nan 0.000 0.509 195 S N -0.392 115.381 115.700 0.121 0.000 2.554 195 S HA 0.281 4.751 4.470 -0.000 0.000 0.290 195 S C 1.640 176.221 174.600 -0.031 0.000 1.309 195 S CA 1.018 59.257 58.200 0.065 0.000 1.047 195 S CB 0.714 63.980 63.200 0.111 0.000 0.828 195 S HN 0.486 nan 8.310 nan 0.000 0.509 196 G N 1.767 110.533 108.800 -0.058 0.000 2.320 196 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 196 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 196 G C 0.517 175.419 174.900 0.003 0.000 1.033 196 G CA 0.168 45.224 45.100 -0.073 0.000 0.620 196 G HN 1.184 nan 8.290 nan 0.000 0.517 197 G N 1.439 110.268 108.800 0.049 0.000 2.716 197 G HA2 0.495 4.455 3.960 -0.000 0.000 0.251 197 G HA3 0.495 4.455 3.960 -0.000 0.000 0.251 197 G C -1.502 173.449 174.900 0.085 0.000 1.224 197 G CA 0.232 45.382 45.100 0.084 0.000 0.891 197 G HN 0.501 nan 8.290 nan 0.000 0.561 198 P HA 0.423 nan 4.420 nan 0.000 0.280 198 P C -0.998 176.314 177.300 0.021 0.000 1.272 198 P CA -0.582 62.544 63.100 0.042 0.000 0.819 198 P CB 2.079 33.804 31.700 0.043 0.000 1.122 199 V N 1.540 121.426 119.914 -0.046 0.000 2.501 199 V HA 0.125 4.245 4.120 -0.000 0.000 0.277 199 V C -0.293 175.733 176.094 -0.113 0.000 1.004 199 V CA -0.547 61.678 62.300 -0.126 0.000 0.862 199 V CB 1.792 33.453 31.823 -0.271 0.000 1.035 199 V HN 0.227 nan 8.190 nan 0.000 0.448 200 V N 3.934 123.800 119.914 -0.079 0.000 2.394 200 V HA 0.444 4.564 4.120 -0.000 0.000 0.282 200 V C 0.019 176.076 176.094 -0.061 0.000 1.031 200 V CA -0.420 61.824 62.300 -0.093 0.000 0.881 200 V CB 1.431 33.182 31.823 -0.119 0.000 0.982 200 V HN 0.869 nan 8.190 nan 0.000 0.451 201 c N 4.466 123.025 118.600 -0.069 0.000 2.319 201 c HA 0.448 5.018 4.570 -0.000 0.000 0.323 201 c C 0.965 175.035 174.090 -0.033 0.000 1.277 201 c CA -0.950 55.350 56.329 -0.049 0.000 1.517 201 c CB -0.065 42.408 42.510 -0.061 0.000 2.206 201 c HN 1.015 nan 8.230 nan 0.000 0.486 202 N N 1.791 120.483 118.700 -0.015 0.000 2.705 202 N HA -0.212 4.528 4.740 -0.000 0.000 0.255 202 N C 1.030 176.536 175.510 -0.007 0.000 1.008 202 N CA 1.111 54.157 53.050 -0.006 0.000 0.742 202 N CB -0.541 37.940 38.487 -0.009 0.000 0.906 202 N HN 1.482 nan 8.380 nan 0.000 0.541 203 G N -0.403 108.397 108.800 -0.001 0.000 2.225 203 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 203 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 203 G C -0.022 174.857 174.900 -0.036 0.000 1.024 203 G CA 1.189 46.288 45.100 -0.002 0.000 0.784 203 G HN 0.637 nan 8.290 nan 0.000 0.507 210 Q N 3.342 123.102 119.800 -0.066 0.000 2.172 210 Q HA 0.645 4.985 4.340 -0.000 0.000 0.217 210 Q C 0.286 176.258 176.000 -0.048 0.000 0.832 210 Q CA 0.500 56.274 55.803 -0.048 0.000 1.010 210 Q CB 1.884 30.584 28.738 -0.064 0.000 1.133 210 Q HN 0.811 nan 8.270 nan 0.000 0.489 211 G N 0.470 109.249 108.800 -0.034 0.000 2.442 211 G HA2 0.446 4.406 3.960 -0.000 0.000 0.296 211 G HA3 0.446 4.406 3.960 -0.000 0.000 0.296 211 G C -1.645 173.287 174.900 0.053 0.000 1.564 211 G CA -0.700 44.399 45.100 -0.001 0.000 0.828 211 G HN 0.065 nan 8.290 nan 0.000 0.571 212 I N 1.344 122.001 120.570 0.145 0.000 2.466 212 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 212 I C 0.413 176.669 176.117 0.232 0.000 1.026 212 I CA -1.156 60.229 61.300 0.143 0.000 1.078 212 I CB 2.183 40.223 38.000 0.066 0.000 1.249 212 I HN 0.320 nan 8.210 nan 0.000 0.429 213 V N 4.949 125.012 119.914 0.249 0.000 2.644 213 V HA -0.037 4.083 4.120 -0.000 0.000 0.305 213 V C 0.839 176.954 176.094 0.035 0.000 1.053 213 V CA 0.820 63.184 62.300 0.106 0.000 1.186 213 V CB 0.877 32.756 31.823 0.095 0.000 0.895 213 V HN 0.986 nan 8.190 nan 0.000 0.490 214 S N 3.768 119.436 115.700 -0.053 0.000 3.624 214 S HA 0.302 4.772 4.470 -0.000 0.000 0.244 214 S C -0.266 174.493 174.600 0.265 0.000 1.115 214 S CA 0.144 58.465 58.200 0.201 0.000 0.820 214 S CB 0.599 63.955 63.200 0.261 0.000 0.964 214 S HN 0.941 nan 8.310 nan 0.000 0.508 215 W N 0.215 121.370 121.300 -0.241 0.000 2.937 215 W HA 0.622 5.282 4.660 -0.000 0.000 0.360 215 W C -0.592 175.709 176.519 -0.363 0.000 1.215 215 W CA -0.418 56.758 57.345 -0.282 0.000 1.183 215 W CB 0.275 29.555 29.460 -0.301 0.000 1.458 215 W HN 0.548 nan 8.180 nan 0.000 0.574 216 G N -0.085 108.706 108.800 -0.015 0.000 2.441 216 G HA2 0.550 4.510 3.960 -0.000 0.000 0.294 216 G HA3 0.550 4.510 3.960 -0.000 0.000 0.294 216 G C -2.791 172.129 174.900 0.033 0.000 1.393 216 G CA -0.827 44.195 45.100 -0.131 0.000 0.796 216 G HN 0.494 nan 8.290 nan 0.000 0.494 220 c N 0.680 119.341 118.600 0.101 0.000 3.181 220 c HA 0.766 5.336 4.570 -0.000 0.000 0.216 220 c C -0.484 173.656 174.090 0.083 0.000 1.834 220 c CA -0.557 55.822 56.329 0.084 0.000 1.208 220 c CB -0.587 41.964 42.510 0.067 0.000 2.103 220 c HN 0.640 nan 8.230 nan 0.000 0.579 221 Q N 0.318 120.173 119.800 0.091 0.000 2.920 221 Q HA 0.146 4.486 4.340 -0.000 0.000 0.255 221 Q C -1.265 174.777 176.000 0.070 0.000 0.976 221 Q CA -0.342 55.507 55.803 0.076 0.000 0.862 221 Q CB 1.019 29.809 28.738 0.087 0.000 1.952 221 Q HN 0.556 nan 8.270 nan 0.000 0.489 222 K N 1.534 121.963 120.400 0.050 0.000 2.350 222 K HA 0.169 4.488 4.320 -0.000 0.000 0.279 222 K C 0.395 177.006 176.600 0.019 0.000 1.027 222 K CA 0.298 56.609 56.287 0.040 0.000 0.969 222 K CB 0.288 32.804 32.500 0.028 0.000 0.954 222 K HN 0.628 nan 8.250 nan 0.000 0.474 223 N N 2.057 120.766 118.700 0.014 0.000 2.829 223 N HA -0.132 4.608 4.740 -0.000 0.000 0.250 223 N C -1.618 173.842 175.510 -0.083 0.000 1.090 223 N CA 0.929 53.963 53.050 -0.028 0.000 0.781 223 N CB -0.358 38.105 38.487 -0.041 0.000 1.124 223 N HN 0.544 nan 8.380 nan 0.000 0.559 224 K N 0.194 120.579 120.400 -0.025 0.000 2.814 224 K HA 0.345 4.665 4.320 -0.000 0.000 0.205 224 K C -2.515 174.155 176.600 0.117 0.000 1.093 224 K CA -1.035 55.239 56.287 -0.022 0.000 1.035 224 K CB 2.121 34.672 32.500 0.084 0.000 1.220 224 K HN 0.144 nan 8.250 nan 0.000 0.576 225 P HA 0.118 nan 4.420 nan 0.000 0.275 225 P C 0.376 177.718 177.300 0.069 0.000 1.266 225 P CA -0.230 62.932 63.100 0.104 0.000 0.793 225 P CB 0.814 32.557 31.700 0.072 0.000 1.074 226 G N -0.658 108.126 108.800 -0.026 0.000 2.467 226 G HA2 0.440 4.400 3.960 -0.000 0.000 0.257 226 G HA3 0.440 4.400 3.960 -0.000 0.000 0.257 226 G C -0.566 174.023 174.900 -0.519 0.000 1.227 226 G CA -0.455 44.458 45.100 -0.313 0.000 0.835 226 G HN 0.315 nan 8.290 nan 0.000 0.556 227 V N 1.864 121.186 119.914 -0.987 0.000 2.394 227 V HA 0.424 4.544 4.120 -0.000 0.000 0.282 227 V C -0.959 174.673 176.094 -0.770 0.000 1.031 227 V CA -0.685 61.015 62.300 -1.000 0.000 0.881 227 V CB 0.506 31.143 31.823 -1.976 0.000 0.982 227 V HN 0.599 nan 8.190 nan 0.000 0.451 228 Y N 0.945 121.081 120.300 -0.274 0.000 2.409 228 Y HA 0.480 5.030 4.550 -0.000 0.000 0.343 228 Y C 0.867 176.744 175.900 -0.039 0.000 0.973 228 Y CA -0.896 57.134 58.100 -0.116 0.000 1.064 228 Y CB 1.768 40.172 38.460 -0.092 0.000 1.207 228 Y HN 0.569 nan 8.280 nan 0.000 0.452 229 T N 2.667 117.321 114.554 0.167 0.000 2.928 229 T HA 0.013 4.362 4.350 -0.000 0.000 0.305 229 T C 0.168 174.970 174.700 0.171 0.000 1.035 229 T CA -0.294 61.901 62.100 0.158 0.000 1.145 229 T CB 0.168 69.100 68.868 0.107 0.000 0.963 229 T HN 0.422 nan 8.240 nan 0.000 0.545 230 K N 3.881 124.394 120.400 0.189 0.000 2.142 230 K HA 0.227 4.547 4.320 -0.000 0.000 0.250 230 K C 1.170 177.898 176.600 0.213 0.000 1.148 230 K CA -0.337 56.033 56.287 0.138 0.000 1.040 230 K CB -0.309 32.226 32.500 0.058 0.000 1.569 230 K HN 0.408 nan 8.250 nan 0.000 0.361 231 V N 2.631 122.683 119.914 0.231 0.000 2.363 231 V HA -0.433 3.687 4.120 -0.000 0.000 0.254 231 V C 2.380 178.598 176.094 0.207 0.000 1.074 231 V CA 2.156 64.632 62.300 0.294 0.000 1.069 231 V CB -1.229 30.680 31.823 0.142 0.000 0.659 231 V HN 0.999 nan 8.190 nan 0.000 0.455 232 c N 0.354 119.000 118.600 0.076 0.000 2.409 232 c HA -0.109 4.461 4.570 -0.000 0.000 0.284 232 c C 2.052 176.111 174.090 -0.052 0.000 1.354 232 c CA 0.850 57.188 56.329 0.015 0.000 1.787 232 c CB -1.677 40.828 42.510 -0.008 0.000 1.900 232 c HN 0.604 nan 8.230 nan 0.000 0.520 233 N N -0.331 118.263 118.700 -0.175 0.000 2.383 233 N HA 0.126 4.866 4.740 -0.000 0.000 0.192 233 N C 0.280 175.375 175.510 -0.691 0.000 1.141 233 N CA 0.569 53.363 53.050 -0.427 0.000 0.851 233 N CB -0.213 37.934 38.487 -0.566 0.000 0.976 233 N HN 0.759 nan 8.380 nan 0.000 0.465 234 Y N -1.586 118.768 120.300 0.091 0.000 2.527 234 Y HA 0.231 4.781 4.550 -0.000 0.000 0.247 234 Y C 1.822 177.839 175.900 0.196 0.000 1.138 234 Y CA -0.282 57.932 58.100 0.190 0.000 1.228 234 Y CB 0.142 38.735 38.460 0.221 0.000 1.252 234 Y HN -0.204 nan 8.280 nan 0.000 0.531 235 V N 0.413 120.441 119.914 0.191 0.000 2.324 235 V HA -0.375 3.745 4.120 -0.000 0.000 0.250 235 V C 1.914 178.066 176.094 0.097 0.000 1.060 235 V CA 2.604 64.973 62.300 0.115 0.000 1.042 235 V CB -0.584 31.271 31.823 0.053 0.000 0.650 235 V HN 0.475 nan 8.190 nan 0.000 0.450 236 N N -1.559 117.207 118.700 0.110 0.000 2.142 236 N HA -0.206 4.533 4.740 -0.000 0.000 0.186 236 N C 1.562 177.151 175.510 0.132 0.000 1.023 236 N CA 1.505 54.608 53.050 0.089 0.000 0.852 236 N CB -0.192 38.344 38.487 0.082 0.000 0.998 236 N HN 0.627 nan 8.380 nan 0.000 0.424 237 W N 1.657 122.999 121.300 0.069 0.000 2.353 237 W HA -0.053 4.607 4.660 -0.000 0.000 0.319 237 W C 1.720 178.243 176.519 0.007 0.000 1.207 237 W CA 1.277 58.669 57.345 0.079 0.000 1.291 237 W CB -0.698 28.909 29.460 0.245 0.000 1.159 237 W HN 0.001 nan 8.180 nan 0.000 0.478 238 I N 0.664 121.244 120.570 0.017 0.000 2.068 238 I HA -0.476 3.693 4.170 -0.000 0.000 0.238 238 I C 2.567 178.458 176.117 -0.375 0.000 1.046 238 I CA 2.240 63.377 61.300 -0.271 0.000 1.306 238 I CB -1.045 36.935 38.000 -0.034 0.000 1.023 238 I HN 0.141 nan 8.210 nan 0.000 0.399 239 Q N -0.158 119.523 119.800 -0.199 0.000 2.297 239 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 239 Q C 2.194 178.053 176.000 -0.234 0.000 0.981 239 Q CA 1.235 56.918 55.803 -0.200 0.000 0.876 239 Q CB -0.109 28.568 28.738 -0.101 0.000 0.921 239 Q HN 0.608 nan 8.270 nan 0.000 0.446 240 Q N -0.671 118.978 119.800 -0.250 0.000 2.134 240 Q HA -0.055 4.285 4.340 -0.000 0.000 0.195 240 Q C 2.085 177.883 176.000 -0.337 0.000 0.958 240 Q CA 1.255 56.921 55.803 -0.229 0.000 0.840 240 Q CB 0.224 28.869 28.738 -0.156 0.000 0.918 240 Q HN 0.340 nan 8.270 nan 0.000 0.467 241 T N 2.031 116.256 114.554 -0.548 0.000 2.684 241 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 241 T C 1.936 176.253 174.700 -0.639 0.000 1.036 241 T CA 1.133 62.854 62.100 -0.631 0.000 1.148 241 T CB -0.224 68.031 68.868 -1.022 0.000 0.863 241 T HN 0.204 nan 8.240 nan 0.000 0.436 242 I N 1.223 121.271 120.570 -0.870 0.000 2.226 242 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 242 I C 2.941 178.808 176.117 -0.417 0.000 1.100 242 I CA 1.195 61.863 61.300 -1.054 0.000 1.374 242 I CB -0.579 36.748 38.000 -1.121 0.000 1.057 242 I HN 0.202 nan 8.210 nan 0.000 0.413 243 A N 0.630 123.267 122.820 -0.306 0.000 2.019 243 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 243 A C 2.433 179.961 177.584 -0.095 0.000 1.164 243 A CA 1.745 53.690 52.037 -0.153 0.000 0.644 243 A CB -0.505 18.417 19.000 -0.131 0.000 0.805 243 A HN 0.458 nan 8.150 nan 0.000 0.449 244 A N -0.964 121.783 122.820 -0.121 0.000 2.030 244 A HA 0.142 4.462 4.320 -0.000 0.000 0.215 244 A C 1.173 178.761 177.584 0.007 0.000 1.164 244 A CA 0.284 52.286 52.037 -0.059 0.000 0.697 244 A CB -0.063 18.890 19.000 -0.078 0.000 0.827 244 A HN 0.532 nan 8.150 nan 0.000 0.457 245 N N 0.000 118.732 118.700 0.054 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.172 53.050 0.203 0.000 0.885 245 N CB 0.000 38.690 38.487 0.339 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667