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 2mib_1_A DATA FIRST_RESID 3 DATA SEQUENCE IRQLHYRLRD EQQKSLVLSD PYELKALHLN GQNINQQVIF SMSFVQGEPS DATA SEQUENCE NDKIPVALGL KGKNLYLSCV MKDGTPTLQL ESVDPKQYPK KKMEKRFVFN DATA SEQUENCE KIEVKSKVEF ESAEFPNWYI STSQAEHKPV FLGNNSXGQD IIDFTMESVS 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.145 176.117 0.047 0.000 1.063 3 I CA 0.000 61.326 61.300 0.043 0.000 1.566 3 I CB 0.000 38.036 38.000 0.060 0.000 1.214 4 R N 2.354 122.877 120.500 0.038 0.000 2.570 4 R HA 0.252 4.600 4.340 0.013 0.000 0.277 4 R C -0.964 175.350 176.300 0.024 0.000 1.039 4 R CA 0.277 56.392 56.100 0.025 0.000 1.065 4 R CB 0.605 30.913 30.300 0.013 0.000 0.964 4 R HN 0.714 nan 8.270 nan 0.000 0.428 5 Q N 5.063 124.847 119.800 -0.027 0.000 2.320 5 Q HA 0.289 4.636 4.340 0.013 0.000 0.268 5 Q C -0.954 174.821 176.000 -0.375 0.000 1.023 5 Q CA -0.572 55.169 55.803 -0.103 0.000 0.744 5 Q CB 2.144 30.857 28.738 -0.042 0.000 1.246 5 Q HN 0.519 nan 8.270 nan 0.000 0.462 6 L N 3.230 124.296 121.223 -0.262 0.000 2.331 6 L HA 0.357 4.704 4.340 0.013 0.000 0.278 6 L C -0.269 176.283 176.870 -0.530 0.000 1.106 6 L CA -0.469 54.159 54.840 -0.354 0.000 0.824 6 L CB 0.183 42.226 42.059 -0.027 0.000 1.142 6 L HN 0.553 nan 8.230 nan 0.000 0.443 7 H N 2.457 121.381 119.070 -0.243 0.000 2.489 7 H HA 0.555 5.119 4.556 0.013 0.000 0.322 7 H C -1.116 173.990 175.328 -0.369 0.000 1.091 7 H CA -0.145 55.799 56.048 -0.172 0.000 1.291 7 H CB 0.988 30.683 29.762 -0.111 0.000 1.436 7 H HN 0.354 nan 8.280 nan 0.000 0.480 8 Y N 0.421 120.827 120.300 0.178 0.000 2.677 8 Y HA 0.509 5.065 4.550 0.010 0.000 0.334 8 Y C -0.100 175.915 175.900 0.192 0.000 1.154 8 Y CA -1.104 57.090 58.100 0.156 0.000 1.070 8 Y CB 1.852 40.394 38.460 0.136 0.000 1.294 8 Y HN 0.395 nan 8.280 nan 0.000 0.475 9 R N 0.911 121.641 120.500 0.384 0.000 2.686 9 R HA 0.682 5.029 4.340 0.013 0.000 0.283 9 R C -2.016 174.458 176.300 0.290 0.000 0.978 9 R CA -0.940 55.341 56.100 0.302 0.000 0.897 9 R CB 1.864 32.274 30.300 0.183 0.000 1.192 9 R HN 0.405 nan 8.270 nan 0.000 0.457 10 L N 2.099 123.499 121.223 0.295 0.000 2.334 10 L HA 0.585 4.932 4.340 0.013 0.000 0.273 10 L C -0.269 176.765 176.870 0.274 0.000 1.013 10 L CA -0.442 54.545 54.840 0.245 0.000 0.816 10 L CB 1.686 43.798 42.059 0.088 0.000 1.278 10 L HN 0.456 nan 8.230 nan 0.000 0.431 11 R N 1.066 121.739 120.500 0.288 0.000 2.515 11 R HA 0.303 4.650 4.340 0.013 0.000 0.291 11 R C -1.176 175.174 176.300 0.084 0.000 1.046 11 R CA -0.805 55.396 56.100 0.168 0.000 0.914 11 R CB 1.835 32.194 30.300 0.098 0.000 1.191 11 R HN 0.810 nan 8.270 nan 0.000 0.435 12 D N 1.842 122.169 120.400 -0.122 0.000 2.349 12 D HA -0.139 4.508 4.640 0.013 0.000 0.239 12 D C 0.839 176.958 176.300 -0.302 0.000 1.315 12 D CA -0.085 53.577 54.000 -0.563 0.000 0.937 12 D CB 0.628 41.026 40.800 -0.670 0.000 1.133 12 D HN 0.673 nan 8.370 nan 0.000 0.489 13 E N -0.903 119.101 120.200 -0.326 0.000 2.401 13 E HA -0.239 4.118 4.350 0.013 0.000 0.199 13 E C 0.925 177.463 176.600 -0.103 0.000 1.023 13 E CA 0.778 57.076 56.400 -0.171 0.000 0.859 13 E CB -0.100 29.503 29.700 -0.162 0.000 0.780 13 E HN 0.400 nan 8.360 nan 0.000 0.523 14 Q N -0.015 119.721 119.800 -0.108 0.000 2.360 14 Q HA 0.026 4.373 4.340 0.013 0.000 0.202 14 Q C -0.086 175.933 176.000 0.031 0.000 0.915 14 Q CA 0.175 55.965 55.803 -0.023 0.000 0.943 14 Q CB 0.815 29.544 28.738 -0.016 0.000 1.064 14 Q HN 0.302 nan 8.270 nan 0.000 0.511 15 Q N -0.221 119.568 119.800 -0.018 0.000 2.501 15 Q HA -0.123 4.224 4.340 0.013 0.000 0.275 15 Q C -0.797 175.189 176.000 -0.023 0.000 1.074 15 Q CA 0.780 56.595 55.803 0.021 0.000 0.974 15 Q CB -1.930 26.858 28.738 0.084 0.000 1.307 15 Q HN 0.388 nan 8.270 nan 0.000 0.513 16 K N 0.582 120.896 120.400 -0.145 0.000 2.211 16 K HA 0.525 4.853 4.320 0.013 0.000 0.275 16 K C 0.191 176.751 176.600 -0.067 0.000 1.024 16 K CA -0.337 55.804 56.287 -0.243 0.000 0.887 16 K CB 1.316 33.589 32.500 -0.378 0.000 1.084 16 K HN -0.017 nan 8.250 nan 0.000 0.463 17 S N 2.667 118.352 115.700 -0.025 0.000 2.601 17 S HA 0.332 4.809 4.470 0.013 0.000 0.271 17 S C 0.340 174.979 174.600 0.066 0.000 1.305 17 S CA -0.732 57.497 58.200 0.049 0.000 1.022 17 S CB 0.572 63.801 63.200 0.048 0.000 0.940 17 S HN 0.343 nan 8.310 nan 0.000 0.525 18 L N 2.391 123.688 121.223 0.124 0.000 2.325 18 L HA 0.751 5.098 4.340 0.013 0.000 0.279 18 L C -0.221 176.697 176.870 0.081 0.000 1.054 18 L CA -0.850 54.073 54.840 0.138 0.000 0.804 18 L CB 1.054 43.262 42.059 0.248 0.000 1.200 18 L HN 0.476 nan 8.230 nan 0.000 0.436 19 V N 0.792 120.746 119.914 0.065 0.000 3.049 19 V HA 0.525 4.652 4.120 0.013 0.000 0.309 19 V C -0.996 175.115 176.094 0.028 0.000 1.148 19 V CA -1.003 61.315 62.300 0.029 0.000 0.990 19 V CB 2.262 34.110 31.823 0.042 0.000 1.039 19 V HN 0.554 nan 8.190 nan 0.000 0.430 20 L N 3.805 125.025 121.223 -0.005 0.000 2.260 20 L HA 0.694 5.042 4.340 0.013 0.000 0.289 20 L C 0.953 177.838 176.870 0.026 0.000 1.057 20 L CA 1.284 56.125 54.840 0.001 0.000 0.811 20 L CB 1.110 43.143 42.059 -0.043 0.000 1.184 20 L HN 1.125 nan 8.230 nan 0.000 0.429 21 S N 2.006 117.736 115.700 0.050 0.000 2.885 21 S HA 0.205 4.682 4.470 0.013 0.000 0.172 21 S C 0.237 174.871 174.600 0.057 0.000 0.703 21 S CA -0.075 58.156 58.200 0.052 0.000 0.820 21 S CB -0.609 62.628 63.200 0.061 0.000 0.766 21 S HN 0.627 nan 8.310 nan 0.000 0.605 22 D N 4.407 124.848 120.400 0.067 0.000 2.472 22 D HA 0.163 4.811 4.640 0.013 0.000 0.237 22 D C -1.255 175.113 176.300 0.113 0.000 1.141 22 D CA -1.278 52.765 54.000 0.072 0.000 0.875 22 D CB 0.791 41.634 40.800 0.072 0.000 1.192 22 D HN 0.059 nan 8.370 nan 0.000 0.450 23 P HA -0.226 nan 4.420 nan 0.000 0.221 23 P C -0.249 177.334 177.300 0.472 0.000 1.151 23 P CA 1.533 64.774 63.100 0.235 0.000 0.843 23 P CB -0.062 31.745 31.700 0.179 0.000 0.778 24 Y N -0.940 119.374 120.300 0.022 0.000 2.614 24 Y HA 0.487 5.040 4.550 0.005 0.000 0.296 24 Y C 0.282 176.209 175.900 0.044 0.000 0.942 24 Y CA -1.397 56.722 58.100 0.032 0.000 1.111 24 Y CB 0.275 38.756 38.460 0.035 0.000 1.182 24 Y HN -0.022 nan 8.280 nan 0.000 0.624 25 E N 0.683 120.982 120.200 0.165 0.000 2.321 25 E HA 0.570 4.928 4.350 0.013 0.000 0.278 25 E C -1.800 174.862 176.600 0.103 0.000 0.902 25 E CA -0.577 55.901 56.400 0.131 0.000 0.758 25 E CB 1.680 31.453 29.700 0.122 0.000 1.213 25 E HN 0.205 nan 8.360 nan 0.000 0.426 26 L N 3.635 124.925 121.223 0.113 0.000 2.309 26 L HA 0.570 4.917 4.340 0.013 0.000 0.282 26 L C -0.082 176.866 176.870 0.130 0.000 1.036 26 L CA -0.591 54.316 54.840 0.112 0.000 0.806 26 L CB 1.349 43.489 42.059 0.135 0.000 1.220 26 L HN 0.372 nan 8.230 nan 0.000 0.429 27 K N 1.893 122.365 120.400 0.119 0.000 2.385 27 K HA 0.827 5.155 4.320 0.013 0.000 0.248 27 K C -1.115 175.549 176.600 0.107 0.000 0.955 27 K CA -0.814 55.550 56.287 0.128 0.000 0.816 27 K CB 2.587 35.170 32.500 0.139 0.000 1.250 27 K HN 0.626 nan 8.250 nan 0.000 0.434 28 A N 3.182 126.053 122.820 0.085 0.000 2.342 28 A HA 0.812 5.140 4.320 0.013 0.000 0.323 28 A C -0.793 176.752 177.584 -0.065 0.000 1.125 28 A CA -0.738 51.317 52.037 0.029 0.000 0.785 28 A CB 0.503 19.524 19.000 0.036 0.000 1.221 28 A HN 0.715 nan 8.150 nan 0.000 0.463 29 L N -0.564 120.585 121.223 -0.123 0.000 2.765 29 L HA 0.597 4.945 4.340 0.013 0.000 0.263 29 L C -1.366 175.367 176.870 -0.227 0.000 1.068 29 L CA -1.044 53.659 54.840 -0.228 0.000 0.903 29 L CB 1.341 43.262 42.059 -0.229 0.000 1.512 29 L HN 0.724 nan 8.230 nan 0.000 0.404 30 H N 1.430 120.455 119.070 -0.074 0.000 2.782 30 H HA 0.640 5.203 4.556 0.011 0.000 0.285 30 H C -0.717 174.605 175.328 -0.010 0.000 1.093 30 H CA 0.102 56.130 56.048 -0.033 0.000 1.410 30 H CB 1.032 30.772 29.762 -0.037 0.000 1.439 30 H HN 0.305 nan 8.280 nan 0.000 0.469 31 L N 3.634 124.919 121.223 0.103 0.000 2.346 31 L HA 0.308 4.656 4.340 0.013 0.000 0.276 31 L C 0.043 176.956 176.870 0.072 0.000 1.006 31 L CA -1.235 53.650 54.840 0.076 0.000 0.817 31 L CB 1.417 43.508 42.059 0.053 0.000 1.272 31 L HN 0.724 nan 8.230 nan 0.000 0.421 32 N N 1.363 120.098 118.700 0.057 0.000 2.413 32 N HA 0.134 4.882 4.740 0.013 0.000 0.266 32 N C 1.041 176.573 175.510 0.038 0.000 1.238 32 N CA -0.232 52.844 53.050 0.045 0.000 0.972 32 N CB 0.641 39.148 38.487 0.034 0.000 1.210 32 N HN 0.612 nan 8.380 nan 0.000 0.547 33 G N -0.776 108.043 108.800 0.032 0.000 2.499 33 G HA2 -0.339 3.629 3.960 0.013 0.000 0.221 33 G HA3 -0.339 3.629 3.960 0.013 0.000 0.221 33 G C 1.125 176.039 174.900 0.024 0.000 1.109 33 G CA 1.179 46.296 45.100 0.028 0.000 0.749 33 G HN 0.847 nan 8.290 nan 0.000 0.568 34 Q N -0.639 119.175 119.800 0.023 0.000 2.389 34 Q HA 0.101 4.449 4.340 0.013 0.000 0.204 34 Q C 1.292 177.305 176.000 0.021 0.000 0.944 34 Q CA 0.813 56.627 55.803 0.020 0.000 0.908 34 Q CB 0.019 28.768 28.738 0.018 0.000 1.002 34 Q HN 0.274 nan 8.270 nan 0.000 0.493 35 N N 1.061 119.777 118.700 0.027 0.000 2.184 35 N HA 0.125 4.872 4.740 0.013 0.000 0.206 35 N C 0.035 175.562 175.510 0.028 0.000 1.151 35 N CA 0.009 53.076 53.050 0.028 0.000 0.878 35 N CB 0.643 39.152 38.487 0.036 0.000 1.014 35 N HN 0.387 nan 8.380 nan 0.000 0.512 36 I N 0.145 120.732 120.570 0.029 0.000 2.330 36 I HA 0.229 4.406 4.170 0.013 0.000 0.280 36 I C 0.434 176.564 176.117 0.021 0.000 1.069 36 I CA -0.125 61.194 61.300 0.030 0.000 1.873 36 I CB -0.873 37.150 38.000 0.038 0.000 1.476 36 I HN -0.043 nan 8.210 nan 0.000 0.813 37 N N 1.528 120.236 118.700 0.013 0.000 1.952 37 N HA -0.077 4.670 4.740 0.013 0.000 0.231 37 N C 1.024 176.529 175.510 -0.008 0.000 1.378 37 N CA 0.161 53.212 53.050 0.001 0.000 0.828 37 N CB -0.313 38.174 38.487 0.000 0.000 1.097 37 N HN 0.617 nan 8.380 nan 0.000 0.476 38 Q N 0.617 120.416 119.800 -0.001 0.000 2.320 38 Q HA 0.097 4.444 4.340 0.013 0.000 0.201 38 Q C -0.252 175.741 176.000 -0.013 0.000 0.910 38 Q CA -0.332 55.467 55.803 -0.007 0.000 0.946 38 Q CB -0.094 28.648 28.738 0.006 0.000 1.062 38 Q HN 0.606 nan 8.270 nan 0.000 0.503 39 Q N 0.166 119.960 119.800 -0.011 0.000 2.227 39 Q HA 0.461 4.808 4.340 0.013 0.000 0.245 39 Q C -0.506 175.451 176.000 -0.072 0.000 0.926 39 Q CA -0.856 54.937 55.803 -0.016 0.000 0.895 39 Q CB 1.555 30.307 28.738 0.023 0.000 1.230 39 Q HN -0.013 nan 8.270 nan 0.000 0.450 40 V N 2.671 122.502 119.914 -0.138 0.000 2.673 40 V HA 0.051 4.179 4.120 0.013 0.000 0.303 40 V C 0.247 176.122 176.094 -0.365 0.000 1.046 40 V CA 0.143 62.247 62.300 -0.328 0.000 1.126 40 V CB -0.109 31.371 31.823 -0.571 0.000 0.934 40 V HN 0.631 nan 8.190 nan 0.000 0.487 41 I N 5.154 125.522 120.570 -0.336 0.000 2.330 41 I HA 0.406 4.583 4.170 0.013 0.000 0.289 41 I C -0.170 175.789 176.117 -0.265 0.000 1.001 41 I CA 0.050 61.247 61.300 -0.172 0.000 1.193 41 I CB 0.881 38.831 38.000 -0.082 0.000 1.345 41 I HN 0.407 nan 8.210 nan 0.000 0.461 42 F N 3.350 123.316 119.950 0.027 0.000 2.370 42 F HA 0.425 4.962 4.527 0.017 0.000 0.319 42 F C 0.747 176.594 175.800 0.078 0.000 1.129 42 F CA -0.137 57.856 58.000 -0.013 0.000 1.109 42 F CB 1.113 40.063 39.000 -0.082 0.000 1.262 42 F HN 0.258 nan 8.300 nan 0.000 0.534 43 S N 2.293 118.124 115.700 0.219 0.000 2.707 43 S HA 0.433 4.911 4.470 0.013 0.000 0.312 43 S C -0.690 173.984 174.600 0.123 0.000 1.116 43 S CA -0.701 57.582 58.200 0.137 0.000 1.078 43 S CB 1.135 64.403 63.200 0.114 0.000 0.997 43 S HN 0.592 nan 8.310 nan 0.000 0.477 44 M N 4.088 123.775 119.600 0.145 0.000 2.300 44 M HA 0.589 5.076 4.480 0.013 0.000 0.348 44 M C -0.644 175.747 176.300 0.152 0.000 1.151 44 M CA -0.114 55.284 55.300 0.163 0.000 1.046 44 M CB 0.887 33.616 32.600 0.214 0.000 1.647 44 M HN 0.678 nan 8.290 nan 0.000 0.451 45 S N 3.883 119.688 115.700 0.174 0.000 2.564 45 S HA 0.563 5.041 4.470 0.013 0.000 0.274 45 S C -0.947 173.784 174.600 0.219 0.000 1.124 45 S CA -0.901 57.410 58.200 0.185 0.000 0.869 45 S CB 1.403 64.703 63.200 0.167 0.000 1.105 45 S HN 0.704 nan 8.310 nan 0.000 0.472 46 F N 2.684 122.680 119.950 0.078 0.000 2.418 46 F HA 0.551 5.085 4.527 0.012 0.000 0.341 46 F C -0.008 175.828 175.800 0.061 0.000 1.120 46 F CA -0.243 57.799 58.000 0.070 0.000 1.232 46 F CB 1.015 40.046 39.000 0.051 0.000 1.175 46 F HN 0.633 nan 8.300 nan 0.000 0.569 47 V N 4.145 123.722 119.914 -0.562 0.000 2.487 47 V HA 0.354 4.481 4.120 0.013 0.000 0.298 47 V C 0.298 176.127 176.094 -0.441 0.000 1.028 47 V CA -0.667 61.447 62.300 -0.309 0.000 0.860 47 V CB 1.530 33.250 31.823 -0.172 0.000 0.991 47 V HN 0.944 nan 8.190 nan 0.000 0.427 48 Q N 3.546 123.305 119.800 -0.069 0.000 2.500 48 Q HA 0.090 4.437 4.340 0.013 0.000 0.213 48 Q C 1.354 177.343 176.000 -0.018 0.000 0.974 48 Q CA 1.061 56.895 55.803 0.053 0.000 0.918 48 Q CB 0.256 29.072 28.738 0.130 0.000 0.980 48 Q HN 1.047 nan 8.270 nan 0.000 0.505 49 G N 2.382 111.138 108.800 -0.075 0.000 3.343 49 G HA2 0.163 4.130 3.960 0.013 0.000 0.279 49 G HA3 0.163 4.130 3.960 0.013 0.000 0.279 49 G C -0.609 174.235 174.900 -0.093 0.000 0.919 49 G CA -0.428 44.636 45.100 -0.060 0.000 1.812 49 G HN 0.229 nan 8.290 nan 0.000 0.584 50 E N 1.554 121.707 120.200 -0.080 0.000 2.195 50 E HA 0.500 4.857 4.350 0.013 0.000 0.271 50 E C -2.223 174.358 176.600 -0.032 0.000 0.923 50 E CA -1.966 54.382 56.400 -0.087 0.000 0.790 50 E CB 2.647 32.279 29.700 -0.114 0.000 1.155 50 E HN 0.063 nan 8.360 nan 0.000 0.402 51 P HA 0.137 nan 4.420 nan 0.000 0.238 51 P C 0.073 177.377 177.300 0.007 0.000 1.183 51 P CA 0.257 63.349 63.100 -0.013 0.000 0.813 51 P CB 0.491 32.177 31.700 -0.023 0.000 0.944 52 S N -1.237 114.470 115.700 0.011 0.000 4.157 52 S HA -0.398 4.080 4.470 0.013 0.000 0.521 52 S C 1.359 175.976 174.600 0.029 0.000 1.858 52 S CA 1.852 60.077 58.200 0.041 0.000 4.242 52 S CB -1.817 61.422 63.200 0.065 0.000 0.300 52 S HN 0.412 nan 8.310 nan 0.000 0.454 53 N N 1.802 120.517 118.700 0.025 0.000 3.841 53 N HA -0.308 4.440 4.740 0.013 0.000 0.224 53 N C 0.075 175.598 175.510 0.023 0.000 0.190 53 N CA 4.057 57.119 53.050 0.019 0.000 3.178 53 N CB -1.632 36.863 38.487 0.013 0.000 1.264 53 N HN 1.103 nan 8.380 nan 0.000 0.308 54 D N -1.966 118.449 120.400 0.024 0.000 2.715 54 D HA 0.184 4.831 4.640 0.013 0.000 0.418 54 D C -0.745 175.569 176.300 0.023 0.000 1.290 54 D CA -0.231 53.784 54.000 0.024 0.000 1.005 54 D CB -0.104 40.706 40.800 0.018 0.000 1.631 54 D HN 0.541 nan 8.370 nan 0.000 0.375 55 K N 0.603 121.018 120.400 0.026 0.000 2.340 55 K HA 0.673 5.001 4.320 0.013 0.000 0.244 55 K C -0.804 175.819 176.600 0.038 0.000 0.973 55 K CA -0.980 55.320 56.287 0.022 0.000 0.828 55 K CB 2.650 35.161 32.500 0.018 0.000 1.226 55 K HN -0.024 nan 8.250 nan 0.000 0.437 56 I N 2.550 123.148 120.570 0.046 0.000 2.354 56 I HA 0.253 4.430 4.170 0.013 0.000 0.292 56 I C -2.396 173.737 176.117 0.026 0.000 0.989 56 I CA -2.550 58.796 61.300 0.076 0.000 1.188 56 I CB 1.692 39.774 38.000 0.136 0.000 1.342 56 I HN 0.199 nan 8.210 nan 0.000 0.457 57 P HA 0.185 nan 4.420 nan 0.000 0.281 57 P C -0.958 176.265 177.300 -0.128 0.000 1.252 57 P CA -0.164 62.864 63.100 -0.120 0.000 0.778 57 P CB 0.955 32.507 31.700 -0.247 0.000 0.895 58 V N 0.169 120.112 119.914 0.050 0.000 3.159 58 V HA 0.958 5.085 4.120 0.013 0.000 0.308 58 V C -0.983 175.233 176.094 0.204 0.000 1.190 58 V CA -1.568 60.798 62.300 0.110 0.000 1.037 58 V CB 1.857 33.782 31.823 0.170 0.000 1.060 58 V HN 0.510 nan 8.190 nan 0.000 0.437 59 A N 2.440 125.385 122.820 0.208 0.000 2.350 59 A HA 0.926 5.254 4.320 0.013 0.000 0.324 59 A C -0.877 176.873 177.584 0.276 0.000 1.118 59 A CA -0.766 51.455 52.037 0.306 0.000 0.783 59 A CB 1.397 20.544 19.000 0.245 0.000 1.236 59 A HN 1.027 nan 8.150 nan 0.000 0.457 60 L N 2.846 124.235 121.223 0.277 0.000 2.353 60 L HA 0.571 4.919 4.340 0.013 0.000 0.270 60 L C 0.638 177.546 176.870 0.064 0.000 1.003 60 L CA -0.393 54.489 54.840 0.070 0.000 0.862 60 L CB 1.530 43.400 42.059 -0.316 0.000 1.221 60 L HN 0.873 nan 8.230 nan 0.000 0.430 61 G N 2.533 111.226 108.800 -0.178 0.000 2.552 61 G HA2 0.669 4.636 3.960 0.013 0.000 0.324 61 G HA3 0.669 4.636 3.960 0.013 0.000 0.324 61 G C -1.027 173.690 174.900 -0.304 0.000 1.217 61 G CA -0.634 44.026 45.100 -0.734 0.000 0.989 61 G HN 0.142 nan 8.290 nan 0.000 0.490 62 L N 0.420 121.426 121.223 -0.362 0.000 2.334 62 L HA 0.389 4.737 4.340 0.013 0.000 0.277 62 L C 0.798 177.536 176.870 -0.220 0.000 1.075 62 L CA -0.822 53.837 54.840 -0.302 0.000 0.804 62 L CB 1.514 43.386 42.059 -0.310 0.000 1.174 62 L HN 0.530 nan 8.230 nan 0.000 0.438 63 K N 1.568 121.866 120.400 -0.170 0.000 2.416 63 K HA 0.320 4.647 4.320 0.013 0.000 0.283 63 K C 0.951 177.471 176.600 -0.133 0.000 1.037 63 K CA 0.922 57.144 56.287 -0.108 0.000 0.995 63 K CB 0.120 32.539 32.500 -0.135 0.000 0.938 63 K HN 0.797 nan 8.250 nan 0.000 0.475 64 G N 3.382 112.123 108.800 -0.097 0.000 2.225 64 G HA2 -0.274 3.693 3.960 0.013 0.000 0.254 64 G HA3 -0.274 3.693 3.960 0.013 0.000 0.254 64 G C -0.289 174.568 174.900 -0.072 0.000 0.988 64 G CA 0.409 45.460 45.100 -0.082 0.000 0.625 64 G HN 0.594 nan 8.290 nan 0.000 0.527 65 K N 0.484 120.824 120.400 -0.101 0.000 2.281 65 K HA 0.472 4.799 4.320 0.013 0.000 0.242 65 K C -0.020 176.518 176.600 -0.103 0.000 0.971 65 K CA -0.490 55.737 56.287 -0.099 0.000 0.834 65 K CB 0.851 33.271 32.500 -0.135 0.000 1.181 65 K HN 0.196 nan 8.250 nan 0.000 0.435 66 N N 3.021 121.687 118.700 -0.056 0.000 3.052 66 N HA 0.097 4.844 4.740 0.013 0.000 0.302 66 N C -0.898 174.593 175.510 -0.033 0.000 1.332 66 N CA -0.025 53.029 53.050 0.006 0.000 1.129 66 N CB -0.150 38.366 38.487 0.048 0.000 1.436 66 N HN 0.353 nan 8.380 nan 0.000 0.536 67 L N 1.018 122.145 121.223 -0.160 0.000 2.362 67 L HA 0.495 4.843 4.340 0.013 0.000 0.275 67 L C -1.115 175.594 176.870 -0.268 0.000 0.998 67 L CA -0.944 53.794 54.840 -0.170 0.000 0.820 67 L CB 1.318 43.227 42.059 -0.250 0.000 1.270 67 L HN 0.056 nan 8.230 nan 0.000 0.415 68 Y N 2.180 122.472 120.300 -0.013 0.000 2.536 68 Y HA 0.502 5.062 4.550 0.016 0.000 0.347 68 Y C -0.498 175.533 175.900 0.219 0.000 1.000 68 Y CA -0.782 57.379 58.100 0.102 0.000 1.051 68 Y CB 2.124 40.611 38.460 0.045 0.000 1.259 68 Y HN 0.278 nan 8.280 nan 0.000 0.468 69 L N 2.662 124.117 121.223 0.388 0.000 2.305 69 L HA 0.534 4.881 4.340 0.013 0.000 0.281 69 L C 0.015 177.179 176.870 0.491 0.000 1.085 69 L CA 0.198 55.242 54.840 0.339 0.000 0.813 69 L CB 0.845 43.016 42.059 0.187 0.000 1.157 69 L HN 0.697 nan 8.230 nan 0.000 0.436 70 S N 1.556 117.412 115.700 0.261 0.000 2.588 70 S HA 0.750 5.228 4.470 0.013 0.000 0.275 70 S C -1.042 173.560 174.600 0.004 0.000 1.130 70 S CA -0.917 57.271 58.200 -0.019 0.000 0.855 70 S CB 1.501 64.436 63.200 -0.442 0.000 1.116 70 S HN 0.501 nan 8.310 nan 0.000 0.472 71 C N 2.283 121.532 119.300 -0.085 0.000 2.379 71 C HA 0.915 5.382 4.460 0.013 0.000 0.323 71 C C 0.117 175.175 174.990 0.114 0.000 1.262 71 C CA -0.571 58.478 59.018 0.051 0.000 1.581 71 C CB 0.115 27.928 27.740 0.122 0.000 2.221 71 C HN 0.972 nan 8.230 nan 0.000 0.497 72 V N 1.530 121.504 119.914 0.100 0.000 3.007 72 V HA 0.703 4.831 4.120 0.013 0.000 0.311 72 V C -0.588 175.496 176.094 -0.017 0.000 1.120 72 V CA -0.885 61.475 62.300 0.101 0.000 0.980 72 V CB 1.861 33.688 31.823 0.007 0.000 1.033 72 V HN 0.768 nan 8.190 nan 0.000 0.429 73 M N 3.926 123.561 119.600 0.057 0.000 2.264 73 M HA 0.464 4.951 4.480 0.013 0.000 0.340 73 M C -0.399 175.848 176.300 -0.089 0.000 1.420 73 M CA 0.354 55.590 55.300 -0.106 0.000 1.254 73 M CB -0.667 31.969 32.600 0.061 0.000 1.575 73 M HN 0.919 nan 8.290 nan 0.000 0.452 74 K N 3.550 123.872 120.400 -0.129 0.000 2.443 74 K HA 0.300 4.627 4.320 0.013 0.000 0.252 74 K C -0.918 175.636 176.600 -0.077 0.000 0.933 74 K CA -0.378 55.864 56.287 -0.075 0.000 0.792 74 K CB 1.043 33.513 32.500 -0.049 0.000 1.185 74 K HN 0.624 nan 8.250 nan 0.000 0.425 75 D N 3.436 123.804 120.400 -0.053 0.000 2.697 75 D HA -0.161 4.486 4.640 0.013 0.000 0.238 75 D C 0.526 176.793 176.300 -0.055 0.000 1.152 75 D CA 1.902 55.875 54.000 -0.044 0.000 0.666 75 D CB -1.044 39.737 40.800 -0.032 0.000 1.037 75 D HN 1.101 nan 8.370 nan 0.000 0.423 76 G N -0.550 108.211 108.800 -0.066 0.000 2.187 76 G HA2 -0.300 3.668 3.960 0.013 0.000 0.261 76 G HA3 -0.300 3.668 3.960 0.013 0.000 0.261 76 G C 0.384 175.215 174.900 -0.114 0.000 1.000 76 G CA 1.162 46.219 45.100 -0.072 0.000 0.718 76 G HN 0.915 nan 8.290 nan 0.000 0.519 77 T N -0.521 113.930 114.554 -0.172 0.000 3.041 77 T HA 0.578 4.936 4.350 0.013 0.000 0.321 77 T C -3.074 171.367 174.700 -0.431 0.000 1.184 77 T CA -0.932 61.010 62.100 -0.263 0.000 1.050 77 T CB 2.232 71.034 68.868 -0.110 0.000 1.159 77 T HN -0.058 nan 8.240 nan 0.000 0.469 78 P HA 0.343 nan 4.420 nan 0.000 0.266 78 P C -0.983 176.044 177.300 -0.455 0.000 1.195 78 P CA 0.098 62.540 63.100 -1.098 0.000 0.768 78 P CB 0.554 31.154 31.700 -1.833 0.000 0.838 79 T N 3.067 117.450 114.554 -0.284 0.000 2.916 79 T HA 0.398 4.755 4.350 0.013 0.000 0.298 79 T C -0.824 173.901 174.700 0.042 0.000 1.031 79 T CA -0.491 61.580 62.100 -0.049 0.000 0.993 79 T CB 0.878 69.724 68.868 -0.038 0.000 1.045 79 T HN 0.118 nan 8.240 nan 0.000 0.454 80 L N 4.121 125.424 121.223 0.134 0.000 2.326 80 L HA 0.627 4.975 4.340 0.013 0.000 0.278 80 L C -0.184 176.773 176.870 0.144 0.000 1.092 80 L CA 0.319 55.263 54.840 0.174 0.000 0.810 80 L CB 0.567 42.751 42.059 0.208 0.000 1.153 80 L HN 0.818 nan 8.230 nan 0.000 0.439 81 Q N 3.638 123.522 119.800 0.140 0.000 2.377 81 Q HA 0.477 4.825 4.340 0.013 0.000 0.279 81 Q C -1.755 174.328 176.000 0.140 0.000 1.049 81 Q CA -1.039 54.843 55.803 0.133 0.000 0.825 81 Q CB 1.584 30.386 28.738 0.107 0.000 1.401 81 Q HN 0.491 nan 8.270 nan 0.000 0.404 82 L N 2.343 123.646 121.223 0.133 0.000 2.268 82 L HA 0.346 4.693 4.340 0.013 0.000 0.289 82 L C -0.562 176.325 176.870 0.027 0.000 1.064 82 L CA 0.372 55.248 54.840 0.059 0.000 0.824 82 L CB 0.861 42.908 42.059 -0.021 0.000 1.202 82 L HN 0.814 nan 8.230 nan 0.000 0.433 83 E N 2.740 122.998 120.200 0.097 0.000 2.133 83 E HA 0.441 4.798 4.350 0.013 0.000 0.274 83 E C -0.546 176.109 176.600 0.092 0.000 0.930 83 E CA -0.586 55.892 56.400 0.130 0.000 0.770 83 E CB 0.996 30.805 29.700 0.182 0.000 1.104 83 E HN 0.648 nan 8.360 nan 0.000 0.403 84 S N 2.569 118.290 115.700 0.035 0.000 2.585 84 S HA 0.475 4.953 4.470 0.013 0.000 0.273 84 S C 0.324 174.943 174.600 0.031 0.000 1.339 84 S CA -0.499 57.708 58.200 0.012 0.000 1.028 84 S CB 1.282 64.508 63.200 0.043 0.000 0.906 84 S HN 0.548 nan 8.310 nan 0.000 0.528 85 V N -1.768 118.130 119.914 -0.025 0.000 3.182 85 V HA 0.584 4.711 4.120 0.013 0.000 0.308 85 V C -0.723 175.383 176.094 0.020 0.000 1.240 85 V CA -1.244 60.977 62.300 -0.132 0.000 1.063 85 V CB 1.564 32.958 31.823 -0.715 0.000 1.076 85 V HN 0.837 nan 8.190 nan 0.000 0.446 86 D N 2.852 123.333 120.400 0.135 0.000 2.401 86 D HA 0.256 4.903 4.640 0.013 0.000 0.254 86 D C -1.326 175.092 176.300 0.196 0.000 1.192 86 D CA -1.578 52.525 54.000 0.172 0.000 0.885 86 D CB 1.859 42.770 40.800 0.184 0.000 1.147 86 D HN 0.530 nan 8.370 nan 0.000 0.478 87 P HA -0.131 nan 4.420 nan 0.000 0.228 87 P C 0.721 178.082 177.300 0.101 0.000 1.151 87 P CA 0.790 63.958 63.100 0.114 0.000 0.770 87 P CB 0.509 32.253 31.700 0.072 0.000 0.786 88 K N -0.027 120.425 120.400 0.087 0.000 2.202 88 K HA 0.047 4.374 4.320 0.013 0.000 0.201 88 K C 2.153 178.760 176.600 0.012 0.000 1.051 88 K CA 0.828 57.142 56.287 0.046 0.000 0.977 88 K CB -0.082 32.437 32.500 0.032 0.000 0.792 88 K HN 0.294 nan 8.250 nan 0.000 0.469 89 Q N -0.537 119.268 119.800 0.007 0.000 2.389 89 Q HA 0.023 4.371 4.340 0.013 0.000 0.204 89 Q C -0.163 175.576 176.000 -0.436 0.000 0.944 89 Q CA 0.664 56.352 55.803 -0.191 0.000 0.908 89 Q CB 0.253 28.843 28.738 -0.246 0.000 1.002 89 Q HN 0.185 nan 8.270 nan 0.000 0.493 90 Y N 0.892 121.152 120.300 -0.065 0.000 2.487 90 Y HA 0.357 4.916 4.550 0.014 0.000 0.337 90 Y C -1.914 173.986 175.900 0.001 0.000 1.076 90 Y CA -2.877 55.161 58.100 -0.103 0.000 1.115 90 Y CB 0.755 39.093 38.460 -0.203 0.000 1.235 90 Y HN -0.032 nan 8.280 nan 0.000 0.468 91 P HA 0.253 nan 4.420 nan 0.000 0.279 91 P C -1.573 175.663 177.300 -0.107 0.000 1.252 91 P CA -0.756 62.382 63.100 0.063 0.000 0.811 91 P CB 1.645 33.448 31.700 0.173 0.000 1.035 92 K N 0.798 121.065 120.400 -0.223 0.000 2.221 92 K HA 0.384 4.712 4.320 0.013 0.000 0.243 92 K C 0.771 177.317 176.600 -0.090 0.000 0.968 92 K CA -1.042 55.117 56.287 -0.214 0.000 0.846 92 K CB 1.519 33.801 32.500 -0.364 0.000 1.141 92 K HN -0.060 nan 8.250 nan 0.000 0.434 93 K N 0.613 120.984 120.400 -0.047 0.000 2.147 93 K HA -0.024 4.303 4.320 0.013 0.000 0.205 93 K C 0.135 176.740 176.600 0.008 0.000 1.049 93 K CA 1.233 57.531 56.287 0.018 0.000 0.936 93 K CB 0.025 32.547 32.500 0.036 0.000 0.722 93 K HN 0.409 nan 8.250 nan 0.000 0.446 94 K N 1.503 121.884 120.400 -0.031 0.000 2.562 94 K HA 0.201 4.529 4.320 0.013 0.000 0.206 94 K C -0.436 176.144 176.600 -0.034 0.000 1.033 94 K CA -0.245 56.025 56.287 -0.028 0.000 1.029 94 K CB 0.113 32.601 32.500 -0.021 0.000 1.393 94 K HN -0.084 nan 8.250 nan 0.000 0.539 95 M N 1.429 121.017 119.600 -0.019 0.000 2.232 95 M HA 0.127 4.614 4.480 0.013 0.000 0.321 95 M C 0.460 176.828 176.300 0.113 0.000 1.101 95 M CA -0.194 55.127 55.300 0.035 0.000 1.181 95 M CB 0.116 32.736 32.600 0.032 0.000 1.432 95 M HN 0.291 nan 8.290 nan 0.000 0.457 96 E N 0.908 121.268 120.200 0.265 0.000 2.398 96 E HA -0.017 4.341 4.350 0.013 0.000 0.263 96 E C 0.650 177.320 176.600 0.116 0.000 1.046 96 E CA 0.101 56.619 56.400 0.198 0.000 0.908 96 E CB 0.500 30.354 29.700 0.257 0.000 0.963 96 E HN 0.339 nan 8.360 nan 0.000 0.431 97 K N 2.700 123.089 120.400 -0.017 0.000 2.160 97 K HA -0.239 4.088 4.320 0.013 0.000 0.206 97 K C 1.553 178.043 176.600 -0.184 0.000 1.047 97 K CA 1.866 58.092 56.287 -0.103 0.000 0.930 97 K CB -0.011 32.402 32.500 -0.145 0.000 0.720 97 K HN 0.539 nan 8.250 nan 0.000 0.450 98 R N -1.264 119.091 120.500 -0.241 0.000 2.237 98 R HA -0.058 4.289 4.340 0.013 0.000 0.219 98 R C 1.360 177.409 176.300 -0.417 0.000 1.080 98 R CA 1.306 57.184 56.100 -0.370 0.000 0.995 98 R CB -0.464 29.586 30.300 -0.417 0.000 0.875 98 R HN 0.113 nan 8.270 nan 0.000 0.462 99 F N 1.098 120.978 119.950 -0.118 0.000 2.664 99 F HA 0.185 4.718 4.527 0.010 0.000 0.296 99 F C 0.676 176.435 175.800 -0.068 0.000 1.125 99 F CA -0.249 57.728 58.000 -0.038 0.000 1.444 99 F CB 0.362 39.357 39.000 -0.007 0.000 1.114 99 F HN -0.234 nan 8.300 nan 0.000 0.576 100 V N 1.376 121.268 119.914 -0.038 0.000 2.555 100 V HA 0.064 4.192 4.120 0.013 0.000 0.286 100 V C -0.422 175.472 176.094 -0.333 0.000 1.044 100 V CA -0.168 62.085 62.300 -0.078 0.000 1.026 100 V CB 0.285 32.056 31.823 -0.087 0.000 0.981 100 V HN -0.076 nan 8.190 nan 0.000 0.480 101 F N 2.252 122.228 119.950 0.043 0.000 2.551 101 F HA 0.455 4.990 4.527 0.014 0.000 0.316 101 F C 0.320 176.159 175.800 0.065 0.000 1.089 101 F CA -0.742 57.300 58.000 0.069 0.000 0.915 101 F CB 1.674 40.743 39.000 0.115 0.000 1.186 101 F HN 0.387 nan 8.300 nan 0.000 0.456 102 N N 2.277 121.106 118.700 0.214 0.000 2.462 102 N HA 0.171 4.918 4.740 0.013 0.000 0.242 102 N C -0.862 174.719 175.510 0.117 0.000 1.010 102 N CA -0.730 52.388 53.050 0.114 0.000 0.939 102 N CB 0.961 39.474 38.487 0.044 0.000 1.127 102 N HN 0.443 nan 8.380 nan 0.000 0.509 103 K N 4.030 124.481 120.400 0.084 0.000 2.378 103 K HA 0.219 4.547 4.320 0.013 0.000 0.288 103 K C -0.828 175.704 176.600 -0.115 0.000 1.057 103 K CA 0.015 56.243 56.287 -0.098 0.000 0.971 103 K CB 0.345 32.818 32.500 -0.045 0.000 0.975 103 K HN 0.486 nan 8.250 nan 0.000 0.475 104 I N 3.888 124.351 120.570 -0.178 0.000 2.441 104 I HA 0.231 4.409 4.170 0.013 0.000 0.295 104 I C -0.241 175.793 176.117 -0.137 0.000 0.994 104 I CA -0.761 60.482 61.300 -0.094 0.000 1.144 104 I CB 1.922 39.909 38.000 -0.021 0.000 1.314 104 I HN 0.568 nan 8.210 nan 0.000 0.445 105 E N 4.635 124.782 120.200 -0.088 0.000 2.145 105 E HA 0.268 4.625 4.350 0.013 0.000 0.270 105 E C 0.352 176.918 176.600 -0.057 0.000 0.906 105 E CA -0.402 55.946 56.400 -0.087 0.000 0.761 105 E CB 2.645 32.304 29.700 -0.069 0.000 1.116 105 E HN 0.572 nan 8.360 nan 0.000 0.408 106 V N 1.101 120.979 119.914 -0.060 0.000 2.484 106 V HA 0.179 4.306 4.120 0.013 0.000 0.236 106 V C 0.990 177.062 176.094 -0.037 0.000 1.062 106 V CA 0.566 62.839 62.300 -0.045 0.000 1.081 106 V CB -0.022 31.769 31.823 -0.053 0.000 0.751 106 V HN 0.326 nan 8.190 nan 0.000 0.484 107 K N 0.639 121.016 120.400 -0.038 0.000 4.450 107 K HA 0.466 4.794 4.320 0.013 0.000 0.247 107 K C 1.836 178.421 176.600 -0.025 0.000 1.242 107 K CA 0.887 57.157 56.287 -0.028 0.000 1.820 107 K CB -0.381 32.103 32.500 -0.028 0.000 2.701 107 K HN 0.385 nan 8.250 nan 0.000 0.569 108 S N 0.978 116.665 115.700 -0.022 0.000 2.523 108 S HA 0.168 4.646 4.470 0.013 0.000 0.217 108 S C 0.231 174.819 174.600 -0.020 0.000 0.996 108 S CA -0.063 58.129 58.200 -0.013 0.000 0.921 108 S CB 0.497 63.696 63.200 -0.002 0.000 0.829 108 S HN 0.085 nan 8.310 nan 0.000 0.495 109 K N 2.545 122.925 120.400 -0.033 0.000 2.144 109 K HA 0.492 4.820 4.320 0.013 0.000 0.270 109 K C 0.035 176.590 176.600 -0.076 0.000 1.005 109 K CA -0.322 55.942 56.287 -0.038 0.000 0.932 109 K CB 1.196 33.665 32.500 -0.051 0.000 1.021 109 K HN 0.144 nan 8.250 nan 0.000 0.462 110 V N -1.754 118.101 119.914 -0.098 0.000 2.914 110 V HA 0.614 4.741 4.120 0.013 0.000 0.314 110 V C -0.533 175.384 176.094 -0.294 0.000 1.084 110 V CA -0.856 61.280 62.300 -0.273 0.000 0.963 110 V CB 2.099 33.650 31.823 -0.452 0.000 1.025 110 V HN 0.726 nan 8.190 nan 0.000 0.432 111 E N 2.052 122.001 120.200 -0.418 0.000 2.293 111 E HA 0.624 4.982 4.350 0.013 0.000 0.270 111 E C -2.003 174.375 176.600 -0.371 0.000 0.879 111 E CA -0.445 55.841 56.400 -0.190 0.000 0.756 111 E CB 2.833 32.541 29.700 0.012 0.000 1.208 111 E HN 0.682 nan 8.360 nan 0.000 0.428 112 F N 1.470 121.515 119.950 0.158 0.000 2.382 112 F HA 0.248 4.784 4.527 0.015 0.000 0.361 112 F C 0.384 176.330 175.800 0.243 0.000 1.109 112 F CA -0.699 57.370 58.000 0.115 0.000 1.031 112 F CB 1.374 40.279 39.000 -0.158 0.000 1.234 112 F HN 0.340 nan 8.300 nan 0.000 0.445 113 E N 1.816 122.180 120.200 0.273 0.000 2.266 113 E HA 0.292 4.649 4.350 0.013 0.000 0.277 113 E C -0.366 176.289 176.600 0.091 0.000 1.018 113 E CA -0.474 55.904 56.400 -0.038 0.000 0.840 113 E CB 1.379 30.960 29.700 -0.198 0.000 1.082 113 E HN 0.499 nan 8.360 nan 0.000 0.395 114 S N 2.576 118.282 115.700 0.010 0.000 2.531 114 S HA 0.230 4.708 4.470 0.013 0.000 0.279 114 S C 0.835 175.339 174.600 -0.161 0.000 1.305 114 S CA 0.236 58.347 58.200 -0.148 0.000 1.058 114 S CB 1.078 64.283 63.200 0.007 0.000 0.899 114 S HN 0.613 nan 8.310 nan 0.000 0.493 115 A N 4.114 126.777 122.820 -0.262 0.000 1.929 115 A HA 0.024 4.352 4.320 0.013 0.000 0.216 115 A C 1.957 179.396 177.584 -0.241 0.000 1.176 115 A CA 1.568 53.486 52.037 -0.197 0.000 0.628 115 A CB -0.816 18.068 19.000 -0.193 0.000 0.816 115 A HN 0.904 nan 8.150 nan 0.000 0.444 116 E N -0.851 119.138 120.200 -0.353 0.000 2.047 116 E HA -0.076 4.281 4.350 0.013 0.000 0.191 116 E C -0.472 175.694 176.600 -0.723 0.000 0.987 116 E CA 0.883 56.938 56.400 -0.575 0.000 0.799 116 E CB -0.150 29.110 29.700 -0.735 0.000 0.752 116 E HN 0.468 nan 8.360 nan 0.000 0.449 117 F N 1.091 120.940 119.950 -0.169 0.000 2.310 117 F HA 0.394 4.928 4.527 0.012 0.000 0.365 117 F C -2.200 173.609 175.800 0.015 0.000 1.080 117 F CA -2.958 54.950 58.000 -0.153 0.000 1.187 117 F CB 1.187 39.975 39.000 -0.353 0.000 1.465 117 F HN -0.146 nan 8.300 nan 0.000 0.496 118 P HA 0.047 nan 4.420 nan 0.000 0.265 118 P C 0.093 177.532 177.300 0.233 0.000 1.187 118 P CA 0.703 63.863 63.100 0.101 0.000 0.766 118 P CB 0.412 32.147 31.700 0.058 0.000 0.820 119 N N -1.149 117.570 118.700 0.030 0.000 2.979 119 N HA -0.157 4.590 4.740 0.013 0.000 0.234 119 N C -1.177 174.203 175.510 -0.217 0.000 0.938 119 N CA 0.985 54.021 53.050 -0.024 0.000 0.961 119 N CB -1.778 36.773 38.487 0.107 0.000 1.089 119 N HN 0.437 nan 8.380 nan 0.000 0.576 120 W N 0.831 121.969 121.300 -0.271 0.000 2.529 120 W HA 0.607 5.273 4.660 0.010 0.000 0.321 120 W C -0.106 176.240 176.519 -0.288 0.000 1.047 120 W CA -0.367 56.916 57.345 -0.102 0.000 1.216 120 W CB 0.596 30.072 29.460 0.027 0.000 1.357 120 W HN -0.096 nan 8.180 nan 0.000 0.489 121 Y N 2.276 122.704 120.300 0.213 0.000 2.562 121 Y HA 0.519 5.075 4.550 0.011 0.000 0.343 121 Y C 0.437 176.436 175.900 0.165 0.000 1.025 121 Y CA -1.770 56.451 58.100 0.201 0.000 1.082 121 Y CB 0.997 39.522 38.460 0.109 0.000 1.264 121 Y HN 0.089 nan 8.280 nan 0.000 0.478 122 I N 2.736 123.499 120.570 0.321 0.000 2.587 122 I HA 0.103 4.281 4.170 0.013 0.000 0.284 122 I C -0.318 175.882 176.117 0.137 0.000 1.134 122 I CA 0.721 62.084 61.300 0.105 0.000 1.410 122 I CB -0.024 37.874 38.000 -0.171 0.000 1.392 122 I HN 0.600 nan 8.210 nan 0.000 0.545 123 S N 3.714 119.319 115.700 -0.158 0.000 2.632 123 S HA 0.716 5.193 4.470 0.013 0.000 0.289 123 S C -0.285 173.964 174.600 -0.585 0.000 1.115 123 S CA -0.876 57.122 58.200 -0.336 0.000 0.889 123 S CB 2.217 65.064 63.200 -0.587 0.000 1.116 123 S HN 0.684 nan 8.310 nan 0.000 0.486 124 T N -1.212 113.151 114.554 -0.318 0.000 2.916 124 T HA 0.773 5.130 4.350 0.013 0.000 0.292 124 T C 0.006 174.778 174.700 0.120 0.000 1.055 124 T CA -0.808 61.251 62.100 -0.068 0.000 1.009 124 T CB 1.342 70.191 68.868 -0.032 0.000 1.118 124 T HN 0.682 nan 8.240 nan 0.000 0.497 125 S N 1.073 116.976 115.700 0.338 0.000 2.681 125 S HA 0.297 4.774 4.470 0.013 0.000 0.270 125 S C 1.012 175.672 174.600 0.100 0.000 1.209 125 S CA -0.879 57.484 58.200 0.271 0.000 0.988 125 S CB 0.848 64.192 63.200 0.240 0.000 1.006 125 S HN 0.685 nan 8.310 nan 0.000 0.558 126 Q N 0.128 119.971 119.800 0.072 0.000 2.123 126 Q HA 0.164 4.512 4.340 0.013 0.000 0.199 126 Q C 1.192 177.217 176.000 0.041 0.000 0.966 126 Q CA 1.132 56.957 55.803 0.037 0.000 0.845 126 Q CB -0.815 27.942 28.738 0.032 0.000 0.907 126 Q HN 0.854 nan 8.270 nan 0.000 0.439 127 A N 1.244 124.092 122.820 0.047 0.000 2.327 127 A HA 0.160 4.488 4.320 0.013 0.000 0.255 127 A C 0.149 177.744 177.584 0.018 0.000 1.099 127 A CA -0.244 51.819 52.037 0.044 0.000 0.801 127 A CB 0.381 19.410 19.000 0.049 0.000 1.062 127 A HN 0.118 nan 8.150 nan 0.000 0.496 128 E N -0.748 119.448 120.200 -0.007 0.000 2.280 128 E HA 0.355 4.712 4.350 0.013 0.000 0.264 128 E C -0.313 176.231 176.600 -0.093 0.000 1.064 128 E CA -0.627 55.685 56.400 -0.147 0.000 0.900 128 E CB 0.343 29.870 29.700 -0.288 0.000 1.123 128 E HN 0.733 nan 8.360 nan 0.000 0.418 129 H N -1.009 118.090 119.070 0.049 0.000 3.612 129 H HA -0.159 4.404 4.556 0.012 0.000 0.212 129 H C -0.527 174.837 175.328 0.060 0.000 1.041 129 H CA 1.053 57.131 56.048 0.051 0.000 1.205 129 H CB -1.129 28.660 29.762 0.045 0.000 1.159 129 H HN 0.365 nan 8.280 nan 0.000 0.323 130 K N 2.187 122.672 120.400 0.143 0.000 2.144 130 K HA 0.235 4.562 4.320 0.013 0.000 0.270 130 K C -2.051 174.650 176.600 0.168 0.000 1.005 130 K CA -1.414 54.955 56.287 0.136 0.000 0.932 130 K CB 1.139 33.707 32.500 0.112 0.000 1.021 130 K HN 0.027 nan 8.250 nan 0.000 0.462 131 P HA 0.016 nan 4.420 nan 0.000 0.271 131 P C -0.132 177.376 177.300 0.346 0.000 1.218 131 P CA -0.289 62.937 63.100 0.211 0.000 0.780 131 P CB 0.618 32.420 31.700 0.171 0.000 0.901 132 V N 3.965 124.045 119.914 0.276 0.000 2.715 132 V HA 0.158 4.286 4.120 0.013 0.000 0.299 132 V C 0.566 176.853 176.094 0.322 0.000 1.054 132 V CA 0.775 63.216 62.300 0.235 0.000 1.077 132 V CB -0.825 31.080 31.823 0.138 0.000 0.972 132 V HN 0.578 nan 8.190 nan 0.000 0.484 133 F N 3.135 123.170 119.950 0.141 0.000 2.726 133 F HA 0.741 5.273 4.527 0.008 0.000 0.324 133 F C -1.060 174.857 175.800 0.196 0.000 1.140 133 F CA -1.786 56.302 58.000 0.147 0.000 0.964 133 F CB 1.323 40.402 39.000 0.131 0.000 1.399 133 F HN 0.226 nan 8.300 nan 0.000 0.491 134 L N 2.218 123.684 121.223 0.404 0.000 2.288 134 L HA 0.750 5.097 4.340 0.013 0.000 0.283 134 L C 0.019 177.239 176.870 0.582 0.000 1.072 134 L CA -0.028 55.046 54.840 0.390 0.000 0.862 134 L CB 0.011 42.281 42.059 0.352 0.000 1.245 134 L HN 0.921 nan 8.230 nan 0.000 0.432 135 G N 2.884 111.907 108.800 0.372 0.000 2.705 135 G HA2 0.249 4.217 3.960 0.013 0.000 0.299 135 G HA3 0.249 4.217 3.960 0.013 0.000 0.299 135 G C 0.201 175.061 174.900 -0.068 0.000 1.315 135 G CA -0.278 45.019 45.100 0.328 0.000 1.045 135 G HN 0.682 nan 8.290 nan 0.000 0.517 136 N N -1.043 117.425 118.700 -0.385 0.000 2.200 136 N HA 0.020 4.767 4.740 0.013 0.000 0.224 136 N C 0.197 175.585 175.510 -0.204 0.000 1.179 136 N CA -0.101 52.586 53.050 -0.605 0.000 0.877 136 N CB 0.421 38.171 38.487 -1.229 0.000 1.072 136 N HN 0.747 nan 8.380 nan 0.000 0.519 137 N N 0.263 118.898 118.700 -0.108 0.000 2.682 137 N HA -0.145 4.602 4.740 0.013 0.000 0.269 137 N C -1.546 173.905 175.510 -0.098 0.000 1.193 137 N CA 0.324 53.295 53.050 -0.132 0.000 0.660 137 N CB -0.692 37.652 38.487 -0.238 0.000 0.905 137 N HN 0.328 nan 8.380 nan 0.000 0.558 141 Q N 1.300 121.113 119.800 0.021 0.000 2.425 141 Q HA 0.086 4.434 4.340 0.013 0.000 0.213 141 Q C -0.710 175.338 176.000 0.079 0.000 0.950 141 Q CA 0.458 56.284 55.803 0.038 0.000 0.979 141 Q CB -0.118 28.645 28.738 0.041 0.000 0.997 141 Q HN 0.216 nan 8.270 nan 0.000 0.509 142 D N 0.584 121.022 120.400 0.063 0.000 2.303 142 D HA 0.313 4.961 4.640 0.013 0.000 0.236 142 D C -0.435 175.840 176.300 -0.042 0.000 1.068 142 D CA -0.249 53.798 54.000 0.078 0.000 0.830 142 D CB 1.150 42.007 40.800 0.095 0.000 1.109 142 D HN 0.067 nan 8.370 nan 0.000 0.496 143 I N 3.104 123.621 120.570 -0.089 0.000 2.321 143 I HA 0.248 4.425 4.170 0.013 0.000 0.291 143 I C 1.444 177.420 176.117 -0.234 0.000 0.998 143 I CA -0.434 60.754 61.300 -0.185 0.000 1.227 143 I CB 1.262 39.124 38.000 -0.231 0.000 1.368 143 I HN 0.416 nan 8.210 nan 0.000 0.466 144 I N 0.637 121.078 120.570 -0.215 0.000 4.154 144 I HA 0.357 4.535 4.170 0.013 0.000 0.334 144 I C -0.195 175.900 176.117 -0.038 0.000 1.371 144 I CA -0.121 61.118 61.300 -0.101 0.000 1.110 144 I CB 0.341 38.191 38.000 -0.251 0.000 1.085 144 I HN 0.323 nan 8.210 nan 0.000 0.398 145 D N 1.876 122.147 120.400 -0.215 0.000 2.198 145 D HA 0.432 5.080 4.640 0.013 0.000 0.245 145 D C -1.082 175.048 176.300 -0.283 0.000 1.079 145 D CA 0.082 54.001 54.000 -0.135 0.000 0.854 145 D CB 2.003 42.718 40.800 -0.141 0.000 1.148 145 D HN 0.011 nan 8.370 nan 0.000 0.456 146 F N -0.044 119.875 119.950 -0.051 0.000 2.611 146 F HA 0.332 4.864 4.527 0.008 0.000 0.324 146 F C 0.807 176.594 175.800 -0.023 0.000 1.061 146 F CA -0.630 57.364 58.000 -0.009 0.000 0.954 146 F CB 1.958 41.002 39.000 0.074 0.000 1.301 146 F HN -0.036 nan 8.300 nan 0.000 0.482 147 T N 2.356 117.033 114.554 0.205 0.000 2.888 147 T HA 0.589 4.947 4.350 0.013 0.000 0.284 147 T C -0.545 174.243 174.700 0.146 0.000 1.017 147 T CA -0.596 61.574 62.100 0.118 0.000 1.022 147 T CB 0.974 69.895 68.868 0.088 0.000 1.013 147 T HN 0.339 nan 8.240 nan 0.000 0.465 148 M N 2.810 122.468 119.600 0.097 0.000 2.078 148 M HA 0.346 4.834 4.480 0.013 0.000 0.320 148 M C -0.210 176.217 176.300 0.210 0.000 0.969 148 M CA -0.555 54.808 55.300 0.105 0.000 0.929 148 M CB 1.695 34.228 32.600 -0.112 0.000 1.504 148 M HN 0.573 nan 8.290 nan 0.000 0.419 149 E N 2.342 122.700 120.200 0.264 0.000 2.146 149 E HA 0.279 4.637 4.350 0.013 0.000 0.282 149 E C -0.812 175.977 176.600 0.315 0.000 0.989 149 E CA -0.266 56.276 56.400 0.237 0.000 0.799 149 E CB 1.383 31.179 29.700 0.161 0.000 1.088 149 E HN 0.564 nan 8.360 nan 0.000 0.397 150 S N 3.476 119.316 115.700 0.233 0.000 2.505 150 S HA 0.212 4.690 4.470 0.013 0.000 0.276 150 S C 0.126 174.712 174.600 -0.024 0.000 1.274 150 S CA -0.659 57.541 58.200 0.001 0.000 1.053 150 S CB 0.493 63.665 63.200 -0.046 0.000 0.919 150 S HN 0.417 nan 8.310 nan 0.000 0.490 151 V N 4.193 124.065 119.914 -0.069 0.000 4.862 151 V HA 0.673 4.801 4.120 0.013 0.000 0.277 151 V C 0.478 176.554 176.094 -0.029 0.000 1.408 151 V CA -0.605 61.686 62.300 -0.015 0.000 0.789 151 V CB 1.152 32.986 31.823 0.018 0.000 1.327 151 V HN 0.852 nan 8.190 nan 0.000 0.433 152 S N 0.000 115.696 115.700 -0.007 0.000 2.498 152 S HA 0.000 4.478 4.470 0.013 0.000 0.327 152 S CA 0.000 58.209 58.200 0.014 0.000 1.107 152 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517