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 1v2m_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SETYNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSASSFI ITSNMFcAYL EGKDAcQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GEXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.113 176.117 -0.007 0.000 1.063 16 I CA 0.000 61.303 61.300 0.005 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 17 V N 4.155 124.076 119.914 0.013 0.000 2.427 17 V HA 0.629 4.750 4.120 0.001 0.000 0.286 17 V C 1.096 177.194 176.094 0.007 0.000 1.034 17 V CA 0.503 62.806 62.300 0.005 0.000 0.893 17 V CB 1.196 33.028 31.823 0.015 0.000 0.982 17 V HN 1.134 nan 8.190 nan 0.000 0.452 18 G N 3.503 112.301 108.800 -0.003 0.000 2.160 18 G HA2 -0.150 3.810 3.960 0.001 0.000 0.251 18 G HA3 -0.150 3.810 3.960 0.001 0.000 0.251 18 G C 0.469 175.379 174.900 0.016 0.000 1.008 18 G CA 0.268 45.364 45.100 -0.006 0.000 0.724 18 G HN 1.304 nan 8.290 nan 0.000 0.514 19 G N -0.830 107.978 108.800 0.013 0.000 2.702 19 G HA2 0.873 4.833 3.960 0.001 0.000 0.254 19 G HA3 0.873 4.833 3.960 0.001 0.000 0.254 19 G C -0.367 174.581 174.900 0.080 0.000 1.380 19 G CA -0.482 44.629 45.100 0.019 0.000 1.042 19 G HN 1.269 nan 8.290 nan 0.000 0.557 20 Y N -3.108 117.174 120.300 -0.029 0.000 2.581 20 Y HA 0.675 5.225 4.550 0.001 0.000 0.345 20 Y C -0.107 175.767 175.900 -0.042 0.000 1.036 20 Y CA -1.344 56.738 58.100 -0.031 0.000 1.042 20 Y CB 0.725 39.169 38.460 -0.026 0.000 1.289 20 Y HN 0.404 nan 8.280 nan 0.000 0.471 21 T N 1.892 116.501 114.554 0.092 0.000 2.784 21 T HA 0.054 4.405 4.350 0.001 0.000 0.291 21 T C 0.867 175.600 174.700 0.055 0.000 0.942 21 T CA -0.220 61.883 62.100 0.006 0.000 1.161 21 T CB 0.129 69.024 68.868 0.044 0.000 0.885 21 T HN 0.923 nan 8.240 nan 0.000 0.534 22 c N 2.745 121.276 118.600 -0.116 0.000 2.413 22 c HA 0.324 4.894 4.570 0.001 0.000 0.276 22 c C 1.702 175.818 174.090 0.043 0.000 1.236 22 c CA 0.503 56.798 56.329 -0.057 0.000 1.735 22 c CB -1.623 40.778 42.510 -0.181 0.000 2.031 22 c HN 1.238 nan 8.230 nan 0.000 0.474 23 G N -0.920 107.882 108.800 0.003 0.000 2.841 23 G HA2 0.444 4.404 3.960 0.001 0.000 0.684 23 G HA3 0.444 4.404 3.960 0.001 0.000 0.684 23 G C -0.494 174.405 174.900 -0.002 0.000 1.273 23 G CA -0.467 44.644 45.100 0.018 0.000 0.811 23 G HN 1.090 nan 8.290 nan 0.000 0.631 24 A N 2.354 125.181 122.820 0.012 0.000 2.563 24 A HA 0.419 4.739 4.320 0.001 0.000 0.256 24 A C 1.501 179.088 177.584 0.004 0.000 1.056 24 A CA 1.221 53.268 52.037 0.016 0.000 0.775 24 A CB -0.307 18.708 19.000 0.026 0.000 0.973 24 A HN 2.013 nan 8.150 nan 0.000 0.516 25 N N 1.201 119.899 118.700 -0.003 0.000 2.725 25 N HA -0.197 4.544 4.740 0.001 0.000 0.249 25 N C 0.858 176.345 175.510 -0.040 0.000 1.103 25 N CA 1.575 54.614 53.050 -0.019 0.000 0.707 25 N CB -1.821 36.667 38.487 0.002 0.000 1.043 25 N HN 1.066 nan 8.380 nan 0.000 0.553 26 T N -4.124 110.398 114.554 -0.054 0.000 3.100 26 T HA 0.206 4.557 4.350 0.001 0.000 0.253 26 T C 0.870 175.512 174.700 -0.097 0.000 1.118 26 T CA 0.370 62.443 62.100 -0.044 0.000 1.058 26 T CB 0.461 69.320 68.868 -0.015 0.000 0.953 26 T HN 0.047 nan 8.240 nan 0.000 0.515 27 V N 3.723 123.515 119.914 -0.203 0.000 2.320 27 V HA 0.282 4.403 4.120 0.001 0.000 0.257 27 V C -1.528 174.267 176.094 -0.497 0.000 0.996 27 V CA -1.700 60.326 62.300 -0.457 0.000 0.928 27 V CB 1.084 32.605 31.823 -0.504 0.000 1.169 27 V HN 0.179 nan 8.190 nan 0.000 0.475 28 P HA -0.175 nan 4.420 nan 0.000 0.223 28 P C 0.980 178.242 177.300 -0.062 0.000 1.144 28 P CA 1.442 64.475 63.100 -0.110 0.000 0.783 28 P CB 0.071 31.776 31.700 0.008 0.000 0.771 29 Y N -1.497 118.827 120.300 0.039 0.000 2.482 29 Y HA 0.398 4.948 4.550 0.001 0.000 0.270 29 Y C 1.217 177.154 175.900 0.061 0.000 1.152 29 Y CA -1.123 57.006 58.100 0.049 0.000 1.292 29 Y CB -1.314 37.171 38.460 0.042 0.000 1.070 29 Y HN -0.149 nan 8.280 nan 0.000 0.528 30 Q N 2.822 122.490 119.800 -0.220 0.000 2.313 30 Q HA 0.405 4.745 4.340 0.001 0.000 0.266 30 Q C -0.468 175.611 176.000 0.132 0.000 0.989 30 Q CA -0.297 55.480 55.803 -0.042 0.000 0.890 30 Q CB 1.200 29.810 28.738 -0.213 0.000 1.200 30 Q HN 0.361 nan 8.270 nan 0.000 0.396 31 V N 0.855 120.891 119.914 0.203 0.000 3.001 31 V HA 0.854 4.975 4.120 0.001 0.000 0.314 31 V C -0.830 175.422 176.094 0.264 0.000 1.099 31 V CA -0.625 61.798 62.300 0.204 0.000 0.989 31 V CB 2.105 33.997 31.823 0.115 0.000 1.040 31 V HN 0.741 nan 8.190 nan 0.000 0.434 32 S N 3.449 119.223 115.700 0.122 0.000 2.473 32 S HA 0.706 5.176 4.470 0.001 0.000 0.307 32 S C -0.704 173.794 174.600 -0.171 0.000 1.094 32 S CA -0.752 57.459 58.200 0.019 0.000 1.070 32 S CB 0.764 63.793 63.200 -0.284 0.000 1.019 32 S HN 0.823 nan 8.310 nan 0.000 0.480 33 L N 5.283 126.264 121.223 -0.405 0.000 2.276 33 L HA 0.502 4.843 4.340 0.001 0.000 0.286 33 L C 0.666 177.115 176.870 -0.702 0.000 1.061 33 L CA -0.615 53.863 54.840 -0.603 0.000 0.807 33 L CB 0.849 42.341 42.059 -0.944 0.000 1.177 33 L HN 0.679 nan 8.230 nan 0.000 0.429 38 G N 0.517 109.107 108.800 -0.350 0.000 2.201 38 G HA2 -0.046 3.914 3.960 0.001 0.000 0.212 38 G HA3 -0.046 3.914 3.960 0.001 0.000 0.212 38 G C -0.225 174.682 174.900 0.013 0.000 0.994 38 G CA 0.563 45.592 45.100 -0.119 0.000 0.644 38 G HN 1.924 nan 8.290 nan 0.000 0.508 39 Y N -2.196 118.081 120.300 -0.038 0.000 2.662 39 Y HA 0.694 5.244 4.550 0.001 0.000 0.334 39 Y C -0.472 175.440 175.900 0.020 0.000 1.185 39 Y CA -1.462 56.620 58.100 -0.030 0.000 1.074 39 Y CB 0.085 38.527 38.460 -0.031 0.000 1.330 39 Y HN 0.440 nan 8.280 nan 0.000 0.458 40 H N 2.448 121.502 119.070 -0.027 0.000 2.886 40 H HA 0.349 4.905 4.556 0.001 0.000 0.329 40 H C -0.096 175.285 175.328 0.089 0.000 1.044 40 H CA 0.436 56.403 56.048 -0.134 0.000 1.456 40 H CB 0.588 30.208 29.762 -0.236 0.000 1.464 40 H HN 0.676 nan 8.280 nan 0.000 0.573 41 F N 0.905 120.447 119.950 -0.680 0.000 2.880 41 F HA 0.445 4.972 4.527 0.000 0.000 0.346 41 F C -0.689 174.872 175.800 -0.400 0.000 1.054 41 F CA -0.726 57.062 58.000 -0.354 0.000 1.151 41 F CB -0.026 38.892 39.000 -0.138 0.000 1.066 41 F HN 0.492 nan 8.300 nan 0.000 0.566 42 c N 0.510 118.404 118.600 -1.177 0.000 3.292 42 c HA 0.735 5.306 4.570 0.001 0.000 0.338 42 c C 0.553 174.417 174.090 -0.377 0.000 1.323 42 c CA -0.587 55.390 56.329 -0.586 0.000 1.232 42 c CB 1.144 43.363 42.510 -0.485 0.000 1.517 42 c HN 0.715 nan 8.230 nan 0.000 0.470 43 G N -0.047 108.745 108.800 -0.013 0.000 2.552 43 G HA2 0.831 4.792 3.960 0.001 0.000 0.318 43 G HA3 0.831 4.792 3.960 0.001 0.000 0.318 43 G C -0.270 174.655 174.900 0.042 0.000 1.240 43 G CA 0.206 45.397 45.100 0.152 0.000 1.002 43 G HN 1.456 nan 8.290 nan 0.000 0.493 44 G N -1.753 107.107 108.800 0.100 0.000 2.559 44 G HA2 0.540 4.501 3.960 0.001 0.000 0.291 44 G HA3 0.540 4.501 3.960 0.001 0.000 0.291 44 G C -1.380 173.605 174.900 0.141 0.000 1.424 44 G CA -0.315 44.835 45.100 0.082 0.000 0.786 44 G HN 0.885 nan 8.290 nan 0.000 0.485 45 S N -0.696 115.092 115.700 0.146 0.000 2.557 45 S HA 0.531 5.002 4.470 0.001 0.000 0.291 45 S C -0.939 173.762 174.600 0.169 0.000 1.116 45 S CA -0.497 57.822 58.200 0.199 0.000 0.992 45 S CB 1.778 65.087 63.200 0.182 0.000 1.028 45 S HN 0.736 nan 8.310 nan 0.000 0.484 46 L N 4.684 126.023 121.223 0.193 0.000 2.313 46 L HA 0.467 4.808 4.340 0.001 0.000 0.282 46 L C 0.609 177.562 176.870 0.139 0.000 1.092 46 L CA 0.142 55.077 54.840 0.159 0.000 0.831 46 L CB 0.202 42.352 42.059 0.152 0.000 1.159 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.753 122.401 120.570 0.130 0.000 4.057 47 I HA 0.361 4.531 4.170 0.001 0.000 0.334 47 I C 0.027 176.200 176.117 0.093 0.000 1.308 47 I CA -0.171 61.184 61.300 0.090 0.000 1.125 47 I CB -0.258 37.784 38.000 0.070 0.000 1.034 47 I HN 0.678 nan 8.210 nan 0.000 0.401 48 N N 0.445 119.223 118.700 0.130 0.000 3.501 48 N HA -0.046 4.695 4.740 0.001 0.000 0.235 48 N C 0.234 175.820 175.510 0.128 0.000 1.442 48 N CA 0.192 53.317 53.050 0.125 0.000 0.872 48 N CB 0.746 39.319 38.487 0.143 0.000 1.414 48 N HN -0.041 nan 8.380 nan 0.000 0.485 49 S N -0.627 115.133 115.700 0.100 0.000 2.440 49 S HA -0.197 4.273 4.470 0.001 0.000 0.238 49 S C 0.973 175.598 174.600 0.042 0.000 1.010 49 S CA 1.409 59.649 58.200 0.067 0.000 0.972 49 S CB -0.411 62.818 63.200 0.049 0.000 0.774 49 S HN 0.646 nan 8.310 nan 0.000 0.501 50 Q N -1.388 118.454 119.800 0.070 0.000 2.245 50 Q HA 0.300 4.641 4.340 0.001 0.000 0.236 50 Q C -0.910 174.910 176.000 -0.300 0.000 0.842 50 Q CA -0.209 55.532 55.803 -0.104 0.000 0.945 50 Q CB 0.534 29.200 28.738 -0.121 0.000 1.122 50 Q HN 0.622 nan 8.270 nan 0.000 0.506 51 W N 0.286 121.586 121.300 -0.001 0.000 2.844 51 W HA 0.608 5.268 4.660 0.000 0.000 0.340 51 W C -0.813 175.712 176.519 0.010 0.000 1.093 51 W CA -0.695 56.647 57.345 -0.005 0.000 1.212 51 W CB 1.400 30.845 29.460 -0.025 0.000 1.422 51 W HN -0.359 nan 8.180 nan 0.000 0.515 52 V N 2.951 123.017 119.914 0.254 0.000 2.735 52 V HA 0.618 4.738 4.120 0.001 0.000 0.310 52 V C -0.690 175.513 176.094 0.183 0.000 1.061 52 V CA -1.127 61.276 62.300 0.171 0.000 0.913 52 V CB 1.958 33.838 31.823 0.094 0.000 1.005 52 V HN 0.299 nan 8.190 nan 0.000 0.428 53 V N 2.867 122.868 119.914 0.144 0.000 2.513 53 V HA 0.829 4.949 4.120 0.001 0.000 0.299 53 V C 0.051 176.201 176.094 0.093 0.000 1.035 53 V CA -0.078 62.300 62.300 0.129 0.000 0.889 53 V CB 1.713 33.608 31.823 0.119 0.000 0.988 53 V HN 0.950 nan 8.190 nan 0.000 0.440 54 S N 2.003 117.743 115.700 0.066 0.000 2.880 54 S HA 0.880 5.350 4.470 0.001 0.000 0.308 54 S C -0.724 173.855 174.600 -0.035 0.000 1.195 54 S CA 0.137 58.345 58.200 0.012 0.000 0.866 54 S CB 1.653 64.840 63.200 -0.022 0.000 1.254 54 S HN 1.223 nan 8.310 nan 0.000 0.571 55 A N 0.510 123.257 122.820 -0.121 0.000 2.304 55 A HA 0.767 5.088 4.320 0.001 0.000 0.301 55 A C 1.131 178.533 177.584 -0.303 0.000 1.132 55 A CA 0.155 52.068 52.037 -0.207 0.000 0.819 55 A CB 0.496 19.326 19.000 -0.283 0.000 1.094 55 A HN 1.337 nan 8.150 nan 0.000 0.492 56 A N 0.940 123.512 122.820 -0.413 0.000 1.972 56 A HA -0.139 4.182 4.320 0.001 0.000 0.219 56 A C 1.708 178.957 177.584 -0.558 0.000 1.169 56 A CA 1.700 53.365 52.037 -0.620 0.000 0.635 56 A CB -0.967 17.255 19.000 -1.298 0.000 0.810 56 A HN 1.081 nan 8.150 nan 0.000 0.446 57 H N -2.144 116.616 119.070 -0.516 0.000 2.567 57 H HA 0.007 4.564 4.556 0.001 0.000 0.276 57 H C 1.180 176.495 175.328 -0.021 0.000 1.016 57 H CA 1.166 57.077 56.048 -0.227 0.000 1.186 57 H CB -0.627 28.929 29.762 -0.343 0.000 1.351 57 H HN 0.394 nan 8.280 nan 0.000 0.605 58 c N 0.761 119.169 118.600 -0.319 0.000 2.791 58 c HA 0.093 4.663 4.570 0.001 0.000 0.270 58 c C 0.854 174.997 174.090 0.087 0.000 1.257 58 c CA -0.695 55.585 56.329 -0.082 0.000 1.699 58 c CB -1.950 40.476 42.510 -0.139 0.000 1.904 58 c HN 0.608 nan 8.230 nan 0.000 0.603 59 Y N 3.235 123.497 120.300 -0.063 0.000 2.810 59 Y HA 0.193 4.743 4.550 0.000 0.000 0.332 59 Y C 0.323 176.194 175.900 -0.049 0.000 1.243 59 Y CA 1.156 59.235 58.100 -0.035 0.000 1.537 59 Y CB 0.077 38.504 38.460 -0.056 0.000 1.265 59 Y HN 0.295 nan 8.280 nan 0.000 0.572 60 K N 4.122 123.903 120.400 -1.032 0.000 2.568 60 K HA 0.360 4.680 4.320 0.001 0.000 0.273 60 K C -1.515 174.589 176.600 -0.827 0.000 0.951 60 K CA -0.777 54.960 56.287 -0.916 0.000 0.854 60 K CB 1.846 33.921 32.500 -0.709 0.000 1.424 60 K HN 0.610 nan 8.250 nan 0.000 0.427 61 S N 0.753 116.113 115.700 -0.567 0.000 2.586 61 S HA 0.539 5.009 4.470 0.001 0.000 0.274 61 S C 0.141 174.607 174.600 -0.223 0.000 1.281 61 S CA 0.951 58.969 58.200 -0.303 0.000 1.035 61 S CB 0.698 63.802 63.200 -0.160 0.000 0.962 61 S HN 1.022 nan 8.310 nan 0.000 0.512 62 G N 3.736 112.449 108.800 -0.144 0.000 2.385 62 G HA2 -0.153 3.807 3.960 0.001 0.000 0.294 62 G HA3 -0.153 3.807 3.960 0.001 0.000 0.294 62 G C -0.355 174.470 174.900 -0.124 0.000 1.070 62 G CA -0.177 44.852 45.100 -0.119 0.000 1.172 62 G HN 0.572 nan 8.290 nan 0.000 0.516 63 I N 0.208 120.722 120.570 -0.092 0.000 2.392 63 I HA 0.445 4.615 4.170 0.001 0.000 0.295 63 I C 0.469 176.547 176.117 -0.065 0.000 0.985 63 I CA -0.777 60.495 61.300 -0.047 0.000 1.221 63 I CB 1.737 39.739 38.000 0.004 0.000 1.366 63 I HN 0.521 nan 8.210 nan 0.000 0.467 64 Q N 5.235 124.983 119.800 -0.086 0.000 2.333 64 Q HA 0.499 4.840 4.340 0.001 0.000 0.268 64 Q C -1.613 174.313 176.000 -0.124 0.000 1.007 64 Q CA -0.568 55.170 55.803 -0.109 0.000 0.810 64 Q CB 2.043 30.687 28.738 -0.157 0.000 1.264 64 Q HN 0.478 nan 8.270 nan 0.000 0.452 65 V N 4.916 124.783 119.914 -0.079 0.000 2.461 65 V HA 0.381 4.501 4.120 0.001 0.000 0.275 65 V C 0.004 176.088 176.094 -0.015 0.000 1.047 65 V CA -0.262 62.002 62.300 -0.059 0.000 0.955 65 V CB 1.083 32.891 31.823 -0.026 0.000 0.988 65 V HN 0.727 nan 8.190 nan 0.000 0.471 66 R N 5.032 125.517 120.500 -0.026 0.000 2.288 66 R HA 0.624 4.964 4.340 0.001 0.000 0.326 66 R C -1.299 175.075 176.300 0.123 0.000 0.959 66 R CA -0.625 55.525 56.100 0.083 0.000 0.834 66 R CB 1.309 31.554 30.300 -0.092 0.000 1.157 66 R HN 0.478 nan 8.270 nan 0.000 0.470 70 E N 0.311 120.610 120.200 0.165 0.000 2.277 70 E HA 0.434 4.784 4.350 0.001 0.000 0.274 70 E C 0.013 176.802 176.600 0.315 0.000 1.022 70 E CA -0.264 56.257 56.400 0.202 0.000 0.853 70 E CB 2.637 32.414 29.700 0.128 0.000 1.086 70 E HN 0.191 nan 8.360 nan 0.000 0.397 71 D N 0.587 121.146 120.400 0.265 0.000 3.045 71 D HA -0.057 4.583 4.640 0.001 0.000 0.196 71 D C -0.184 176.328 176.300 0.352 0.000 1.520 71 D CA -0.113 54.061 54.000 0.290 0.000 1.466 71 D CB 0.249 41.132 40.800 0.139 0.000 1.152 71 D HN 0.242 nan 8.370 nan 0.000 0.254 72 N N 0.937 119.746 118.700 0.181 0.000 2.411 72 N HA 0.085 4.825 4.740 0.001 0.000 0.259 72 N C 0.831 176.354 175.510 0.022 0.000 1.103 72 N CA -0.093 53.032 53.050 0.125 0.000 0.954 72 N CB 0.917 39.452 38.487 0.079 0.000 1.085 72 N HN 0.292 nan 8.380 nan 0.000 0.485 73 I N 1.237 121.735 120.570 -0.120 0.000 3.444 73 I HA 0.104 4.274 4.170 0.001 0.000 0.287 73 I C 0.791 176.824 176.117 -0.140 0.000 1.302 73 I CA 0.590 61.723 61.300 -0.279 0.000 1.368 73 I CB -0.438 37.159 38.000 -0.673 0.000 1.048 73 I HN 0.316 nan 8.210 nan 0.000 0.487 74 N N 0.352 119.016 118.700 -0.059 0.000 2.184 74 N HA 0.278 5.018 4.740 0.001 0.000 0.206 74 N C -0.459 175.056 175.510 0.008 0.000 1.151 74 N CA 0.243 53.279 53.050 -0.023 0.000 0.878 74 N CB 1.646 40.128 38.487 -0.009 0.000 1.014 74 N HN 0.212 nan 8.380 nan 0.000 0.512 75 V N 1.066 120.993 119.914 0.021 0.000 2.638 75 V HA 0.330 4.451 4.120 0.001 0.000 0.306 75 V C 0.033 176.155 176.094 0.047 0.000 1.052 75 V CA -0.908 61.412 62.300 0.033 0.000 0.885 75 V CB 2.718 34.559 31.823 0.031 0.000 0.999 75 V HN -0.299 nan 8.190 nan 0.000 0.424 76 V N 4.056 123.998 119.914 0.046 0.000 2.405 76 V HA 0.190 4.310 4.120 0.001 0.000 0.264 76 V C 1.003 177.103 176.094 0.010 0.000 1.048 76 V CA 0.282 62.603 62.300 0.035 0.000 0.966 76 V CB 0.679 32.514 31.823 0.021 0.000 1.015 76 V HN 1.025 nan 8.190 nan 0.000 0.477 77 E N 3.468 123.672 120.200 0.006 0.000 2.476 77 E HA 0.266 4.616 4.350 0.001 0.000 0.199 77 E C 1.633 178.224 176.600 -0.015 0.000 1.021 77 E CA 0.618 57.020 56.400 0.003 0.000 0.907 77 E CB 0.725 30.437 29.700 0.020 0.000 0.974 77 E HN 1.035 nan 8.360 nan 0.000 0.489 78 G N 1.519 110.295 108.800 -0.040 0.000 2.253 78 G HA2 -0.196 3.765 3.960 0.001 0.000 0.209 78 G HA3 -0.196 3.765 3.960 0.001 0.000 0.209 78 G C 0.687 175.549 174.900 -0.062 0.000 0.997 78 G CA -0.083 44.985 45.100 -0.053 0.000 0.640 78 G HN 0.160 nan 8.290 nan 0.000 0.496 79 N N 1.068 119.737 118.700 -0.051 0.000 2.204 79 N HA 0.208 4.948 4.740 0.001 0.000 0.219 79 N C -0.006 175.467 175.510 -0.063 0.000 1.151 79 N CA 0.244 53.266 53.050 -0.045 0.000 0.867 79 N CB 0.737 39.216 38.487 -0.014 0.000 1.043 79 N HN 0.582 nan 8.380 nan 0.000 0.516 80 E N 0.843 120.968 120.200 -0.125 0.000 2.349 80 E HA 0.257 4.607 4.350 0.001 0.000 0.265 80 E C -0.207 176.222 176.600 -0.286 0.000 1.064 80 E CA 0.071 56.364 56.400 -0.178 0.000 0.886 80 E CB 1.088 30.625 29.700 -0.272 0.000 1.036 80 E HN 0.017 nan 8.360 nan 0.000 0.413 81 Q N 1.711 121.415 119.800 -0.160 0.000 2.290 81 Q HA 0.351 4.692 4.340 0.001 0.000 0.269 81 Q C -1.159 174.913 176.000 0.120 0.000 1.016 81 Q CA -0.237 55.502 55.803 -0.106 0.000 0.754 81 Q CB 1.453 30.178 28.738 -0.021 0.000 1.247 81 Q HN 0.506 nan 8.270 nan 0.000 0.451 82 F N 4.220 124.151 119.950 -0.031 0.000 2.361 82 F HA 0.531 5.058 4.527 0.000 0.000 0.364 82 F C 0.091 175.866 175.800 -0.042 0.000 1.120 82 F CA -0.882 57.094 58.000 -0.041 0.000 1.102 82 F CB 0.918 39.892 39.000 -0.043 0.000 1.183 82 F HN 0.277 nan 8.300 nan 0.000 0.476 83 I N 2.355 123.006 120.570 0.135 0.000 2.466 83 I HA 0.218 4.388 4.170 0.001 0.000 0.289 83 I C -0.225 175.890 176.117 -0.004 0.000 1.026 83 I CA -0.566 60.760 61.300 0.044 0.000 1.078 83 I CB 2.079 40.087 38.000 0.014 0.000 1.249 83 I HN 0.399 nan 8.210 nan 0.000 0.429 84 S N 3.610 119.299 115.700 -0.019 0.000 2.585 84 S HA 0.497 4.967 4.470 0.001 0.000 0.273 84 S C 0.274 174.836 174.600 -0.063 0.000 1.339 84 S CA -0.638 57.536 58.200 -0.044 0.000 1.028 84 S CB 1.215 64.390 63.200 -0.041 0.000 0.906 84 S HN 0.694 nan 8.310 nan 0.000 0.528 85 A N 1.652 124.431 122.820 -0.069 0.000 2.331 85 A HA 0.463 4.784 4.320 0.001 0.000 0.283 85 A C 1.170 178.703 177.584 -0.084 0.000 1.142 85 A CA -0.375 51.611 52.037 -0.085 0.000 0.812 85 A CB 0.274 19.235 19.000 -0.065 0.000 1.074 85 A HN 0.879 nan 8.150 nan 0.000 0.497 86 S N 1.354 116.983 115.700 -0.117 0.000 2.470 86 S HA 0.166 4.637 4.470 0.001 0.000 0.222 86 S C 0.502 175.058 174.600 -0.074 0.000 1.024 86 S CA 0.653 58.794 58.200 -0.098 0.000 0.931 86 S CB -0.292 62.834 63.200 -0.125 0.000 0.791 86 S HN 0.941 nan 8.310 nan 0.000 0.513 87 K N -0.263 120.085 120.400 -0.086 0.000 2.587 87 K HA 0.600 4.921 4.320 0.001 0.000 0.276 87 K C -1.823 174.787 176.600 0.017 0.000 0.956 87 K CA -0.682 55.593 56.287 -0.020 0.000 0.857 87 K CB 1.378 33.874 32.500 -0.006 0.000 1.431 87 K HN -0.049 nan 8.250 nan 0.000 0.420 88 S N 1.645 117.403 115.700 0.097 0.000 2.521 88 S HA 0.595 5.065 4.470 0.001 0.000 0.295 88 S C -0.726 173.984 174.600 0.185 0.000 1.098 88 S CA -0.813 57.483 58.200 0.160 0.000 0.999 88 S CB 0.774 64.106 63.200 0.220 0.000 1.034 88 S HN 0.504 nan 8.310 nan 0.000 0.483 89 I N 2.631 123.332 120.570 0.219 0.000 2.448 89 I HA 0.321 4.491 4.170 0.001 0.000 0.281 89 I C -0.663 175.611 176.117 0.262 0.000 1.027 89 I CA -0.772 60.663 61.300 0.224 0.000 1.111 89 I CB 1.559 39.708 38.000 0.249 0.000 1.236 89 I HN 0.256 nan 8.210 nan 0.000 0.452 90 V N 5.054 125.054 119.914 0.143 0.000 2.649 90 V HA 0.096 4.216 4.120 0.001 0.000 0.292 90 V C 0.718 176.878 176.094 0.110 0.000 1.055 90 V CA -0.414 61.927 62.300 0.068 0.000 1.023 90 V CB 0.996 32.767 31.823 -0.087 0.000 0.992 90 V HN 0.616 nan 8.190 nan 0.000 0.480 91 H N 7.795 126.796 119.070 -0.114 0.000 3.064 91 H HA 0.006 4.562 4.556 0.001 0.000 0.329 91 H C -1.357 173.875 175.328 -0.160 0.000 1.020 91 H CA -0.860 54.944 56.048 -0.406 0.000 1.402 91 H CB 1.507 30.881 29.762 -0.646 0.000 1.379 91 H HN 0.428 nan 8.280 nan 0.000 0.594 92 P HA -0.110 nan 4.420 nan 0.000 0.218 92 P C 0.566 177.873 177.300 0.011 0.000 1.146 92 P CA 1.036 64.041 63.100 -0.158 0.000 0.813 92 P CB 0.399 31.974 31.700 -0.209 0.000 0.778 93 S N -2.010 113.819 115.700 0.215 0.000 2.602 93 S HA 0.107 4.577 4.470 0.001 0.000 0.240 93 S C 0.201 174.901 174.600 0.166 0.000 0.992 93 S CA -0.676 57.640 58.200 0.193 0.000 0.971 93 S CB -0.851 62.465 63.200 0.193 0.000 0.855 93 S HN 0.194 nan 8.310 nan 0.000 0.481 94 Y N 3.406 123.743 120.300 0.060 0.000 2.717 94 Y HA 0.104 4.655 4.550 0.001 0.000 0.330 94 Y C 0.254 176.145 175.900 -0.015 0.000 1.217 94 Y CA 0.236 58.323 58.100 -0.021 0.000 1.506 94 Y CB 0.311 38.746 38.460 -0.041 0.000 1.268 94 Y HN 0.080 nan 8.280 nan 0.000 0.561 95 N N 4.094 122.415 118.700 -0.632 0.000 2.564 95 N HA 0.032 4.772 4.740 0.001 0.000 0.248 95 N C 0.296 175.331 175.510 -0.792 0.000 0.986 95 N CA 0.226 52.941 53.050 -0.559 0.000 0.921 95 N CB 1.300 39.637 38.487 -0.251 0.000 1.136 95 N HN 0.827 nan 8.380 nan 0.000 0.509 96 S N 2.298 117.488 115.700 -0.851 0.000 2.469 96 S HA -0.070 4.401 4.470 0.001 0.000 0.238 96 S C 1.029 175.596 174.600 -0.056 0.000 0.998 96 S CA 0.832 58.803 58.200 -0.381 0.000 0.957 96 S CB -0.018 63.124 63.200 -0.096 0.000 0.764 96 S HN 0.635 nan 8.310 nan 0.000 0.514 97 E N 0.973 121.068 120.200 -0.175 0.000 2.122 97 E HA -0.036 4.314 4.350 0.001 0.000 0.190 97 E C 1.989 178.408 176.600 -0.301 0.000 0.977 97 E CA 1.445 57.723 56.400 -0.202 0.000 0.820 97 E CB -0.080 29.519 29.700 -0.168 0.000 0.770 97 E HN 0.874 nan 8.360 nan 0.000 0.462 98 T N -3.747 110.656 114.554 -0.253 0.000 3.001 98 T HA 0.049 4.399 4.350 0.001 0.000 0.251 98 T C 0.701 175.242 174.700 -0.265 0.000 1.040 98 T CA -0.343 61.571 62.100 -0.310 0.000 0.985 98 T CB -0.179 68.577 68.868 -0.187 0.000 1.011 98 T HN 0.303 nan 8.240 nan 0.000 0.509 99 Y N 0.940 121.028 120.300 -0.354 0.000 4.668 99 Y HA -0.257 4.294 4.550 0.001 0.000 0.234 99 Y C 0.559 176.447 175.900 -0.020 0.000 1.056 99 Y CA -0.035 57.953 58.100 -0.187 0.000 2.025 99 Y CB -2.064 36.187 38.460 -0.348 0.000 1.613 99 Y HN 0.491 nan 8.280 nan 0.000 0.653 100 N N 1.359 120.093 118.700 0.055 0.000 2.492 100 N HA 0.062 4.802 4.740 0.001 0.000 0.262 100 N C 0.097 175.655 175.510 0.079 0.000 1.202 100 N CA 0.759 53.850 53.050 0.069 0.000 0.926 100 N CB 0.153 38.647 38.487 0.011 0.000 1.078 100 N HN 0.418 nan 8.380 nan 0.000 0.454 101 N N 1.097 119.839 118.700 0.071 0.000 2.758 101 N HA -0.200 4.540 4.740 0.001 0.000 0.248 101 N C -1.516 173.946 175.510 -0.080 0.000 1.076 101 N CA 0.249 53.231 53.050 -0.114 0.000 0.696 101 N CB -0.770 37.562 38.487 -0.258 0.000 0.979 101 N HN 0.594 nan 8.380 nan 0.000 0.550 102 D N 1.347 121.748 120.400 0.002 0.000 2.551 102 D HA 0.375 5.015 4.640 0.001 0.000 0.223 102 D C -0.404 175.768 176.300 -0.213 0.000 1.144 102 D CA 0.195 54.165 54.000 -0.050 0.000 1.025 102 D CB 0.032 40.862 40.800 0.050 0.000 1.085 102 D HN 0.465 nan 8.370 nan 0.000 0.506 103 I N 1.937 122.319 120.570 -0.314 0.000 2.827 103 I HA 0.444 4.614 4.170 0.001 0.000 0.298 103 I C -1.836 174.223 176.117 -0.095 0.000 1.235 103 I CA -0.922 60.238 61.300 -0.233 0.000 1.021 103 I CB 1.830 39.592 38.000 -0.396 0.000 1.259 103 I HN 0.168 nan 8.210 nan 0.000 0.427 104 M N 7.498 127.129 119.600 0.051 0.000 2.470 104 M HA 0.534 5.015 4.480 0.001 0.000 0.285 104 M C -2.328 174.110 176.300 0.230 0.000 1.213 104 M CA -0.621 54.779 55.300 0.167 0.000 0.901 104 M CB 2.293 34.923 32.600 0.049 0.000 1.718 104 M HN 0.524 nan 8.290 nan 0.000 0.469 105 L N 4.714 126.112 121.223 0.292 0.000 2.334 105 L HA 0.672 5.013 4.340 0.001 0.000 0.276 105 L C -1.074 175.979 176.870 0.305 0.000 1.014 105 L CA -0.780 54.227 54.840 0.279 0.000 0.815 105 L CB 2.119 44.285 42.059 0.178 0.000 1.268 105 L HN 0.678 nan 8.230 nan 0.000 0.428 106 I N 2.742 123.482 120.570 0.283 0.000 2.499 106 I HA 0.340 4.510 4.170 0.001 0.000 0.288 106 I C -0.460 175.589 176.117 -0.115 0.000 1.048 106 I CA -0.605 60.755 61.300 0.101 0.000 1.062 106 I CB 2.191 40.218 38.000 0.046 0.000 1.238 106 I HN 0.507 nan 8.210 nan 0.000 0.426 107 K N 6.976 127.102 120.400 -0.455 0.000 2.185 107 K HA 0.596 4.916 4.320 0.001 0.000 0.269 107 K C -0.920 175.383 176.600 -0.494 0.000 0.987 107 K CA -0.592 55.107 56.287 -0.981 0.000 0.865 107 K CB 1.153 32.800 32.500 -1.421 0.000 1.090 107 K HN 0.550 nan 8.250 nan 0.000 0.450 108 L N 4.693 125.659 121.223 -0.428 0.000 2.417 108 L HA 0.167 4.507 4.340 0.001 0.000 0.268 108 L C 1.482 178.228 176.870 -0.206 0.000 1.158 108 L CA -0.336 54.364 54.840 -0.233 0.000 0.819 108 L CB 0.764 42.726 42.059 -0.161 0.000 1.112 108 L HN 0.715 nan 8.230 nan 0.000 0.458 109 K N 0.841 121.161 120.400 -0.132 0.000 2.103 109 K HA -0.083 4.237 4.320 0.001 0.000 0.207 109 K C 0.534 177.081 176.600 -0.088 0.000 1.048 109 K CA 1.254 57.480 56.287 -0.102 0.000 0.930 109 K CB 0.021 32.481 32.500 -0.067 0.000 0.716 109 K HN 0.794 nan 8.250 nan 0.000 0.444 110 S N -0.853 114.801 115.700 -0.077 0.000 2.569 110 S HA 0.632 5.102 4.470 0.001 0.000 0.280 110 S C -0.724 173.841 174.600 -0.058 0.000 1.111 110 S CA -1.185 56.980 58.200 -0.058 0.000 0.887 110 S CB 2.129 65.307 63.200 -0.036 0.000 1.095 110 S HN 0.158 nan 8.310 nan 0.000 0.476 111 A N 1.295 124.089 122.820 -0.042 0.000 2.477 111 A HA 0.656 4.976 4.320 0.001 0.000 0.246 111 A C 0.764 178.339 177.584 -0.014 0.000 1.078 111 A CA -0.027 51.994 52.037 -0.028 0.000 0.770 111 A CB -0.598 18.396 19.000 -0.010 0.000 1.011 111 A HN 1.626 nan 8.150 nan 0.000 0.494 112 A N 2.256 125.073 122.820 -0.004 0.000 2.351 112 A HA 0.528 4.849 4.320 0.001 0.000 0.257 112 A C 0.624 178.214 177.584 0.010 0.000 1.087 112 A CA -0.142 51.899 52.037 0.007 0.000 0.798 112 A CB 0.083 19.095 19.000 0.021 0.000 1.033 112 A HN 0.910 nan 8.150 nan 0.000 0.488 113 S N 1.442 117.145 115.700 0.006 0.000 2.411 113 S HA 0.380 4.850 4.470 0.001 0.000 0.294 113 S C -0.100 174.508 174.600 0.014 0.000 1.115 113 S CA -0.292 57.911 58.200 0.006 0.000 1.071 113 S CB -0.127 63.071 63.200 -0.004 0.000 0.967 113 S HN 0.485 nan 8.310 nan 0.000 0.488 114 L N 5.646 126.881 121.223 0.021 0.000 2.367 114 L HA 0.422 4.762 4.340 0.001 0.000 0.275 114 L C 0.822 177.705 176.870 0.022 0.000 1.129 114 L CA -0.180 54.677 54.840 0.028 0.000 0.839 114 L CB 0.043 42.123 42.059 0.035 0.000 1.133 114 L HN 0.762 nan 8.230 nan 0.000 0.453 115 N N 0.023 118.737 118.700 0.024 0.000 3.439 115 N HA 0.142 4.882 4.740 0.001 0.000 0.313 115 N C 0.388 175.912 175.510 0.024 0.000 1.598 115 N CA -0.292 52.770 53.050 0.019 0.000 0.830 115 N CB 0.984 39.477 38.487 0.010 0.000 1.849 115 N HN 0.380 nan 8.380 nan 0.000 0.598 116 S N -0.400 115.312 115.700 0.019 0.000 2.423 116 S HA -0.037 4.433 4.470 0.001 0.000 0.231 116 S C 1.348 175.960 174.600 0.020 0.000 1.014 116 S CA 0.459 58.671 58.200 0.021 0.000 0.965 116 S CB -0.318 62.892 63.200 0.015 0.000 0.785 116 S HN 0.437 nan 8.310 nan 0.000 0.495 117 R N 0.481 120.991 120.500 0.016 0.000 2.223 117 R HA 0.323 4.663 4.340 0.001 0.000 0.198 117 R C -0.231 176.080 176.300 0.020 0.000 0.984 117 R CA 0.306 56.414 56.100 0.014 0.000 1.018 117 R CB 0.018 30.324 30.300 0.010 0.000 0.945 117 R HN 0.355 nan 8.270 nan 0.000 0.479 118 V N 1.491 121.422 119.914 0.029 0.000 2.380 118 V HA 0.607 4.727 4.120 0.001 0.000 0.286 118 V C -0.366 175.763 176.094 0.059 0.000 1.015 118 V CA -0.797 61.529 62.300 0.043 0.000 0.834 118 V CB 1.283 33.128 31.823 0.037 0.000 1.009 118 V HN 0.206 nan 8.190 nan 0.000 0.428 119 A N 3.602 126.474 122.820 0.087 0.000 2.527 119 A HA 0.969 5.289 4.320 0.001 0.000 0.293 119 A C -0.051 177.625 177.584 0.154 0.000 1.117 119 A CA -0.441 51.660 52.037 0.107 0.000 0.723 119 A CB 2.038 21.103 19.000 0.109 0.000 1.313 119 A HN 0.892 nan 8.150 nan 0.000 0.411 120 S N -0.138 115.636 115.700 0.123 0.000 2.646 120 S HA 0.703 5.173 4.470 0.001 0.000 0.276 120 S C -0.349 174.300 174.600 0.080 0.000 1.222 120 S CA -0.382 57.888 58.200 0.117 0.000 1.014 120 S CB 1.093 64.341 63.200 0.081 0.000 0.991 120 S HN 1.153 nan 8.310 nan 0.000 0.533 121 I N 1.318 121.892 120.570 0.007 0.000 2.441 121 I HA 0.469 4.640 4.170 0.001 0.000 0.295 121 I C -0.085 175.975 176.117 -0.094 0.000 0.994 121 I CA -0.167 61.036 61.300 -0.161 0.000 1.144 121 I CB 1.835 39.537 38.000 -0.497 0.000 1.314 121 I HN 0.793 nan 8.210 nan 0.000 0.445 122 S N 6.534 122.180 115.700 -0.091 0.000 2.576 122 S HA 0.462 4.933 4.470 0.001 0.000 0.276 122 S C -0.040 174.530 174.600 -0.050 0.000 1.339 122 S CA -0.531 57.638 58.200 -0.052 0.000 1.039 122 S CB 0.411 63.587 63.200 -0.041 0.000 0.902 122 S HN 0.476 nan 8.310 nan 0.000 0.516 123 L N 2.977 124.186 121.223 -0.024 0.000 2.439 123 L HA 0.387 4.727 4.340 0.001 0.000 0.261 123 L C -2.105 174.762 176.870 -0.006 0.000 1.153 123 L CA -2.078 52.758 54.840 -0.005 0.000 0.808 123 L CB 0.188 42.251 42.059 0.007 0.000 1.126 123 L HN 0.374 nan 8.230 nan 0.000 0.460 124 P HA 0.202 nan 4.420 nan 0.000 0.276 124 P C -0.666 176.637 177.300 0.004 0.000 1.244 124 P CA -0.453 62.648 63.100 0.001 0.000 0.801 124 P CB 0.888 32.593 31.700 0.010 0.000 1.006 128 c N 2.161 120.741 118.600 -0.033 0.000 2.604 128 c HA 0.823 5.394 4.570 0.001 0.000 0.396 128 c C 1.503 175.541 174.090 -0.087 0.000 1.282 128 c CA 0.239 56.535 56.329 -0.054 0.000 2.292 128 c CB -0.093 42.389 42.510 -0.046 0.000 2.633 128 c HN 1.126 nan 8.230 nan 0.000 0.620 129 A N 2.632 125.366 122.820 -0.144 0.000 2.322 129 A HA 0.608 4.929 4.320 0.001 0.000 0.269 129 A C 0.459 177.941 177.584 -0.171 0.000 1.094 129 A CA -0.131 51.807 52.037 -0.165 0.000 0.807 129 A CB 0.260 19.122 19.000 -0.229 0.000 1.047 129 A HN 1.074 nan 8.150 nan 0.000 0.487 133 G N 0.454 109.213 108.800 -0.069 0.000 2.258 133 G HA2 -0.097 3.863 3.960 0.001 0.000 0.233 133 G HA3 -0.097 3.863 3.960 0.001 0.000 0.233 133 G C 0.560 175.421 174.900 -0.064 0.000 1.006 133 G CA 0.623 45.687 45.100 -0.060 0.000 0.620 133 G HN 1.734 nan 8.290 nan 0.000 0.511 134 T N 3.286 117.793 114.554 -0.079 0.000 2.916 134 T HA 0.439 4.789 4.350 0.001 0.000 0.303 134 T C 0.308 174.963 174.700 -0.074 0.000 1.025 134 T CA 0.155 62.210 62.100 -0.076 0.000 1.142 134 T CB 1.256 70.066 68.868 -0.096 0.000 0.947 134 T HN 0.283 nan 8.240 nan 0.000 0.544 135 Q N 1.446 121.217 119.800 -0.048 0.000 2.288 135 Q HA 0.359 4.699 4.340 0.001 0.000 0.254 135 Q C -0.515 175.467 176.000 -0.030 0.000 0.932 135 Q CA -0.090 55.695 55.803 -0.030 0.000 0.902 135 Q CB 1.089 29.826 28.738 -0.001 0.000 1.203 135 Q HN 0.736 nan 8.270 nan 0.000 0.415 136 c N 1.952 120.538 118.600 -0.024 0.000 2.971 136 c HA 0.613 5.183 4.570 0.001 0.000 0.310 136 c C -0.566 173.532 174.090 0.013 0.000 1.285 136 c CA -0.903 55.414 56.329 -0.021 0.000 1.593 136 c CB 1.452 43.929 42.510 -0.054 0.000 2.076 136 c HN 0.747 nan 8.230 nan 0.000 0.472 137 L N 2.361 123.600 121.223 0.027 0.000 2.287 137 L HA 0.725 5.066 4.340 0.001 0.000 0.287 137 L C -0.808 176.079 176.870 0.028 0.000 1.022 137 L CA -0.033 54.836 54.840 0.049 0.000 0.814 137 L CB 0.439 42.550 42.059 0.087 0.000 1.217 137 L HN 0.579 nan 8.230 nan 0.000 0.420 138 I N 4.160 124.730 120.570 0.000 0.000 2.474 138 I HA 0.612 4.783 4.170 0.001 0.000 0.294 138 I C -0.305 175.781 176.117 -0.053 0.000 1.005 138 I CA -0.386 60.908 61.300 -0.009 0.000 1.113 138 I CB 1.990 39.986 38.000 -0.006 0.000 1.289 138 I HN 0.731 nan 8.210 nan 0.000 0.436 139 S N 3.341 119.006 115.700 -0.058 0.000 2.595 139 S HA 1.011 5.481 4.470 0.001 0.000 0.281 139 S C -0.518 173.975 174.600 -0.180 0.000 1.117 139 S CA -0.750 57.344 58.200 -0.177 0.000 0.873 139 S CB 2.542 65.594 63.200 -0.247 0.000 1.108 139 S HN 1.122 nan 8.310 nan 0.000 0.477 140 G N -0.229 108.374 108.800 -0.328 0.000 2.316 140 G HA2 0.386 4.346 3.960 0.001 0.000 0.296 140 G HA3 0.386 4.346 3.960 0.001 0.000 0.296 140 G C -1.432 173.271 174.900 -0.328 0.000 1.399 140 G CA -0.827 44.115 45.100 -0.264 0.000 0.833 140 G HN 0.649 nan 8.290 nan 0.000 0.565 141 W N 1.304 122.582 121.300 -0.037 0.000 3.015 141 W HA 0.408 5.068 4.660 0.000 0.000 0.429 141 W C 1.007 177.584 176.519 0.097 0.000 0.976 141 W CA -0.167 57.130 57.345 -0.080 0.000 2.086 141 W CB 0.920 30.157 29.460 -0.371 0.000 1.125 141 W HN 0.806 nan 8.180 nan 0.000 0.721 142 G N 1.138 110.124 108.800 0.309 0.000 2.621 142 G HA2 -0.054 3.906 3.960 0.001 0.000 0.271 142 G HA3 -0.054 3.906 3.960 0.001 0.000 0.271 142 G C 0.073 175.072 174.900 0.164 0.000 1.236 142 G CA -0.432 44.880 45.100 0.354 0.000 0.958 142 G HN -0.037 nan 8.290 nan 0.000 0.512 143 N N -0.812 117.865 118.700 -0.039 0.000 2.356 143 N HA -0.032 4.708 4.740 0.001 0.000 0.252 143 N C 1.503 176.912 175.510 -0.169 0.000 1.241 143 N CA 0.855 53.643 53.050 -0.437 0.000 0.861 143 N CB 0.935 39.174 38.487 -0.414 0.000 1.075 143 N HN 0.494 nan 8.380 nan 0.000 0.461 144 T N -0.815 113.636 114.554 -0.172 0.000 3.054 144 T HA 0.229 4.579 4.350 0.001 0.000 0.255 144 T C 0.192 174.852 174.700 -0.066 0.000 1.035 144 T CA 0.031 62.083 62.100 -0.080 0.000 0.941 144 T CB 0.207 69.043 68.868 -0.053 0.000 1.026 144 T HN 0.188 nan 8.240 nan 0.000 0.533 145 K N 2.103 122.449 120.400 -0.089 0.000 2.182 145 K HA 0.445 4.766 4.320 0.001 0.000 0.262 145 K C 1.048 177.627 176.600 -0.036 0.000 0.957 145 K CA -0.169 56.085 56.287 -0.055 0.000 0.842 145 K CB 1.900 34.366 32.500 -0.058 0.000 1.099 145 K HN 0.245 nan 8.250 nan 0.000 0.438 146 S N 0.133 115.824 115.700 -0.014 0.000 2.470 146 S HA 0.027 4.497 4.470 0.001 0.000 0.225 146 S C 0.475 175.078 174.600 0.004 0.000 1.006 146 S CA 0.151 58.352 58.200 0.002 0.000 0.934 146 S CB 0.197 63.403 63.200 0.009 0.000 0.778 146 S HN 0.350 nan 8.310 nan 0.000 0.517 147 S N 0.971 116.669 115.700 -0.003 0.000 2.746 147 S HA 0.730 5.201 4.470 0.001 0.000 0.273 147 S C 0.074 174.671 174.600 -0.005 0.000 1.172 147 S CA -0.273 57.928 58.200 0.002 0.000 1.116 147 S CB 0.975 64.178 63.200 0.005 0.000 1.057 147 S HN 1.076 nan 8.310 nan 0.000 0.483 148 G N 1.949 110.746 108.800 -0.004 0.000 2.373 148 G HA2 0.100 4.061 3.960 0.001 0.000 0.634 148 G HA3 0.100 4.061 3.960 0.001 0.000 0.634 148 G C -1.034 173.850 174.900 -0.027 0.000 1.267 148 G CA -0.824 44.272 45.100 -0.007 0.000 1.008 148 G HN 0.647 nan 8.290 nan 0.000 0.497 149 T N 0.158 114.695 114.554 -0.028 0.000 2.879 149 T HA 0.714 5.064 4.350 0.001 0.000 0.290 149 T C -0.599 174.051 174.700 -0.083 0.000 0.993 149 T CA 0.290 62.346 62.100 -0.073 0.000 0.975 149 T CB 1.566 70.454 68.868 0.033 0.000 0.981 149 T HN 1.548 nan 8.240 nan 0.000 0.439 150 S N 2.879 118.447 115.700 -0.219 0.000 2.614 150 S HA 0.464 4.935 4.470 0.001 0.000 0.259 150 S C -1.716 172.754 174.600 -0.216 0.000 1.118 150 S CA -0.601 57.528 58.200 -0.118 0.000 1.065 150 S CB 0.216 63.380 63.200 -0.060 0.000 1.121 150 S HN 0.548 nan 8.310 nan 0.000 0.458 151 Y N 4.938 125.274 120.300 0.061 0.000 2.326 151 Y HA 0.492 5.043 4.550 0.001 0.000 0.337 151 Y C -1.528 174.418 175.900 0.077 0.000 1.023 151 Y CA -1.463 56.684 58.100 0.079 0.000 1.143 151 Y CB 0.946 39.460 38.460 0.089 0.000 1.183 151 Y HN 0.479 nan 8.280 nan 0.000 0.485 152 P HA 0.183 nan 4.420 nan 0.000 0.281 152 P C -0.579 176.858 177.300 0.228 0.000 1.249 152 P CA -0.357 62.847 63.100 0.174 0.000 0.810 152 P CB 1.853 33.627 31.700 0.123 0.000 1.008 153 D N -0.287 120.222 120.400 0.181 0.000 2.366 153 D HA 0.054 4.695 4.640 0.001 0.000 0.205 153 D C 0.725 177.192 176.300 0.278 0.000 1.022 153 D CA 0.609 54.706 54.000 0.162 0.000 0.868 153 D CB 0.531 41.384 40.800 0.088 0.000 0.953 153 D HN 0.246 nan 8.370 nan 0.000 0.514 154 V N -0.429 119.645 119.914 0.268 0.000 2.732 154 V HA 0.435 4.555 4.120 0.001 0.000 0.310 154 V C 0.052 176.190 176.094 0.074 0.000 1.053 154 V CA -1.302 61.146 62.300 0.248 0.000 0.957 154 V CB 2.003 33.890 31.823 0.106 0.000 1.018 154 V HN -0.170 nan 8.190 nan 0.000 0.452 155 L N 3.559 124.685 121.223 -0.161 0.000 2.462 155 L HA 0.364 4.705 4.340 0.001 0.000 0.272 155 L C 0.251 176.853 176.870 -0.447 0.000 1.166 155 L CA 0.765 55.160 54.840 -0.742 0.000 0.880 155 L CB -0.128 41.483 42.059 -0.747 0.000 1.142 155 L HN 0.718 nan 8.230 nan 0.000 0.473 156 K N 3.998 124.116 120.400 -0.470 0.000 2.156 156 K HA 0.503 4.824 4.320 0.001 0.000 0.254 156 K C -0.984 175.357 176.600 -0.430 0.000 0.950 156 K CA -0.403 55.672 56.287 -0.353 0.000 0.849 156 K CB 1.644 34.008 32.500 -0.227 0.000 1.100 156 K HN 0.598 nan 8.250 nan 0.000 0.434 157 c N 1.847 120.083 118.600 -0.607 0.000 2.614 157 c HA 0.697 5.267 4.570 0.001 0.000 0.320 157 c C -0.978 172.721 174.090 -0.651 0.000 1.200 157 c CA -0.804 55.097 56.329 -0.714 0.000 1.700 157 c CB 1.237 43.129 42.510 -1.030 0.000 2.275 157 c HN 0.735 nan 8.230 nan 0.000 0.492 158 L N 2.705 123.770 121.223 -0.265 0.000 2.543 158 L HA 0.492 4.833 4.340 0.001 0.000 0.265 158 L C -1.016 175.918 176.870 0.107 0.000 0.945 158 L CA -0.170 54.665 54.840 -0.008 0.000 0.869 158 L CB 1.130 43.205 42.059 0.027 0.000 1.294 158 L HN 0.623 nan 8.230 nan 0.000 0.405 159 K N 4.040 124.572 120.400 0.220 0.000 2.234 159 K HA 0.867 5.188 4.320 0.001 0.000 0.277 159 K C -0.869 175.869 176.600 0.230 0.000 1.038 159 K CA -0.309 56.092 56.287 0.191 0.000 0.888 159 K CB 1.573 34.191 32.500 0.197 0.000 1.091 159 K HN 0.720 nan 8.250 nan 0.000 0.467 160 A N 4.476 127.370 122.820 0.122 0.000 2.515 160 A HA 0.659 4.980 4.320 0.001 0.000 0.298 160 A C -2.790 174.734 177.584 -0.099 0.000 1.059 160 A CA -1.551 50.500 52.037 0.022 0.000 0.698 160 A CB 1.616 20.646 19.000 0.050 0.000 1.289 160 A HN 0.444 nan 8.150 nan 0.000 0.404 161 P HA 0.482 nan 4.420 nan 0.000 0.285 161 P C -0.669 176.556 177.300 -0.125 0.000 1.269 161 P CA -0.425 62.579 63.100 -0.160 0.000 0.844 161 P CB 1.024 32.616 31.700 -0.179 0.000 1.094 162 I N 2.156 122.669 120.570 -0.095 0.000 2.496 162 I HA 0.184 4.355 4.170 0.001 0.000 0.285 162 I C 0.903 176.997 176.117 -0.037 0.000 1.080 162 I CA -0.216 61.049 61.300 -0.058 0.000 1.404 162 I CB -0.258 37.634 38.000 -0.180 0.000 1.403 162 I HN 0.246 nan 8.210 nan 0.000 0.539 163 L N 4.957 126.196 121.223 0.027 0.000 2.344 163 L HA 0.358 4.698 4.340 0.001 0.000 0.272 163 L C 0.783 177.672 176.870 0.032 0.000 1.035 163 L CA -0.691 54.157 54.840 0.012 0.000 0.807 163 L CB 1.538 43.610 42.059 0.022 0.000 1.237 163 L HN 0.694 nan 8.230 nan 0.000 0.442 164 S N -0.802 114.906 115.700 0.013 0.000 2.572 164 S HA 0.049 4.520 4.470 0.001 0.000 0.279 164 S C 0.441 175.067 174.600 0.043 0.000 1.341 164 S CA -0.703 57.509 58.200 0.020 0.000 1.043 164 S CB 1.062 64.266 63.200 0.007 0.000 0.887 164 S HN 0.581 nan 8.310 nan 0.000 0.516 165 D N 1.968 122.401 120.400 0.056 0.000 2.123 165 D HA -0.130 4.511 4.640 0.001 0.000 0.196 165 D C 2.326 178.658 176.300 0.052 0.000 0.992 165 D CA 1.967 56.010 54.000 0.072 0.000 0.833 165 D CB -0.728 40.118 40.800 0.076 0.000 0.954 165 D HN 0.754 nan 8.370 nan 0.000 0.455 166 S N -0.116 115.605 115.700 0.035 0.000 2.356 166 S HA -0.180 4.290 4.470 0.001 0.000 0.223 166 S C 2.134 176.742 174.600 0.014 0.000 1.032 166 S CA 1.684 59.899 58.200 0.024 0.000 1.005 166 S CB -0.546 62.664 63.200 0.017 0.000 0.867 166 S HN 0.164 nan 8.310 nan 0.000 0.449 167 S N 0.329 116.035 115.700 0.010 0.000 2.370 167 S HA -0.165 4.305 4.470 0.001 0.000 0.226 167 S C 2.173 176.767 174.600 -0.011 0.000 1.033 167 S CA 1.249 59.448 58.200 -0.002 0.000 1.011 167 S CB -1.195 62.003 63.200 -0.003 0.000 0.852 167 S HN 0.741 nan 8.310 nan 0.000 0.457 168 c N 1.451 120.053 118.600 0.004 0.000 2.436 168 c HA 0.032 4.603 4.570 0.001 0.000 0.277 168 c C 2.617 176.687 174.090 -0.035 0.000 1.241 168 c CA 1.417 57.742 56.329 -0.008 0.000 1.721 168 c CB -1.311 41.228 42.510 0.050 0.000 2.043 168 c HN 0.681 nan 8.230 nan 0.000 0.472 169 K N 0.613 121.023 120.400 0.016 0.000 2.057 169 K HA -0.111 4.209 4.320 0.001 0.000 0.207 169 K C 2.244 178.835 176.600 -0.015 0.000 1.049 169 K CA 1.903 58.206 56.287 0.026 0.000 0.931 169 K CB -0.270 32.266 32.500 0.061 0.000 0.714 169 K HN 0.453 nan 8.250 nan 0.000 0.440 170 S N 0.814 116.504 115.700 -0.018 0.000 2.356 170 S HA -0.145 4.325 4.470 0.001 0.000 0.223 170 S C 2.148 176.717 174.600 -0.053 0.000 1.032 170 S CA 1.306 59.491 58.200 -0.025 0.000 1.005 170 S CB -0.220 62.971 63.200 -0.015 0.000 0.867 170 S HN 0.452 nan 8.310 nan 0.000 0.449 171 A N 1.473 124.248 122.820 -0.076 0.000 1.872 171 A HA -0.036 4.284 4.320 0.001 0.000 0.214 171 A C 2.331 179.806 177.584 -0.182 0.000 1.187 171 A CA 1.802 53.777 52.037 -0.104 0.000 0.614 171 A CB -0.697 18.247 19.000 -0.094 0.000 0.826 171 A HN 0.599 nan 8.150 nan 0.000 0.442 172 S N -2.504 113.015 115.700 -0.301 0.000 2.470 172 S HA 0.124 4.595 4.470 0.001 0.000 0.222 172 S C 0.912 175.266 174.600 -0.410 0.000 1.024 172 S CA 1.021 58.866 58.200 -0.591 0.000 0.931 172 S CB -0.125 62.275 63.200 -1.334 0.000 0.791 172 S HN 0.864 nan 8.310 nan 0.000 0.513 173 S N 0.156 115.756 115.700 -0.168 0.000 3.382 173 S HA -0.146 4.324 4.470 0.001 0.000 0.293 173 S C 0.022 174.722 174.600 0.167 0.000 1.262 173 S CA 0.401 58.601 58.200 -0.001 0.000 0.969 173 S CB -2.518 60.685 63.200 0.005 0.000 1.136 173 S HN 0.705 nan 8.310 nan 0.000 0.635 174 F N 1.377 121.376 119.950 0.081 0.000 2.506 174 F HA 0.225 4.752 4.527 0.001 0.000 0.351 174 F C 1.102 176.997 175.800 0.158 0.000 1.136 174 F CA -0.670 57.425 58.000 0.159 0.000 1.298 174 F CB 0.367 39.450 39.000 0.139 0.000 1.145 174 F HN 0.109 nan 8.300 nan 0.000 0.593 175 I N 5.114 125.913 120.570 0.381 0.000 2.291 175 I HA 0.210 4.381 4.170 0.001 0.000 0.290 175 I C 0.005 176.286 176.117 0.274 0.000 1.050 175 I CA -0.167 61.265 61.300 0.220 0.000 1.245 175 I CB 0.220 38.277 38.000 0.095 0.000 1.405 175 I HN 0.290 nan 8.210 nan 0.000 0.478 176 I N 5.576 126.291 120.570 0.243 0.000 2.603 176 I HA 0.393 4.563 4.170 0.001 0.000 0.300 176 I C 0.730 176.946 176.117 0.165 0.000 1.017 176 I CA -0.429 61.019 61.300 0.247 0.000 1.098 176 I CB 2.233 40.367 38.000 0.225 0.000 1.279 176 I HN 0.492 nan 8.210 nan 0.000 0.437 177 T N -0.182 114.469 114.554 0.161 0.000 2.937 177 T HA 0.279 4.629 4.350 0.001 0.000 0.283 177 T C 1.061 175.831 174.700 0.118 0.000 1.012 177 T CA -0.255 61.914 62.100 0.115 0.000 0.997 177 T CB 1.289 70.216 68.868 0.097 0.000 1.136 177 T HN 0.595 nan 8.240 nan 0.000 0.551 178 S N 0.040 115.791 115.700 0.086 0.000 2.555 178 S HA -0.041 4.429 4.470 0.001 0.000 0.230 178 S C 0.990 175.649 174.600 0.097 0.000 0.978 178 S CA 0.062 58.310 58.200 0.081 0.000 0.934 178 S CB -0.643 62.583 63.200 0.043 0.000 0.766 178 S HN 0.680 nan 8.310 nan 0.000 0.533 179 N N 0.950 119.720 118.700 0.116 0.000 2.268 179 N HA 0.356 5.097 4.740 0.001 0.000 0.204 179 N C -0.296 175.354 175.510 0.232 0.000 1.124 179 N CA 0.304 53.452 53.050 0.163 0.000 0.838 179 N CB 0.172 38.767 38.487 0.180 0.000 0.994 179 N HN 0.548 nan 8.380 nan 0.000 0.489 180 M N 0.060 119.786 119.600 0.209 0.000 2.593 180 M HA 0.487 4.968 4.480 0.001 0.000 0.290 180 M C -1.285 175.154 176.300 0.233 0.000 1.244 180 M CA -1.068 54.334 55.300 0.169 0.000 0.857 180 M CB 2.624 35.319 32.600 0.158 0.000 1.738 180 M HN -0.065 nan 8.290 nan 0.000 0.461 181 F N -1.043 118.982 119.950 0.126 0.000 2.645 181 F HA 0.850 5.377 4.527 0.000 0.000 0.310 181 F C -1.599 174.279 175.800 0.130 0.000 1.102 181 F CA -1.376 56.688 58.000 0.108 0.000 0.952 181 F CB 0.746 39.803 39.000 0.095 0.000 1.326 181 F HN 0.571 nan 8.300 nan 0.000 0.456 182 c N 2.015 120.826 118.600 0.352 0.000 2.365 182 c HA 0.962 5.532 4.570 0.001 0.000 0.349 182 c C 0.069 174.394 174.090 0.392 0.000 1.191 182 c CA -0.285 56.194 56.329 0.249 0.000 2.114 182 c CB 0.642 43.236 42.510 0.139 0.000 2.367 182 c HN 1.120 nan 8.230 nan 0.000 0.530 183 A N 1.612 124.642 122.820 0.351 0.000 2.476 183 A HA 0.650 4.970 4.320 0.001 0.000 0.280 183 A C -1.510 176.161 177.584 0.145 0.000 1.081 183 A CA -0.375 51.790 52.037 0.214 0.000 0.753 183 A CB 0.269 19.353 19.000 0.140 0.000 1.248 183 A HN 0.761 nan 8.150 nan 0.000 0.424 184 Y N 2.819 123.151 120.300 0.054 0.000 2.350 184 Y HA 0.328 4.878 4.550 0.001 0.000 0.340 184 Y C 1.327 177.239 175.900 0.021 0.000 1.006 184 Y CA -0.640 57.481 58.100 0.034 0.000 1.166 184 Y CB 1.045 39.523 38.460 0.031 0.000 1.168 184 Y HN 0.637 nan 8.280 nan 0.000 0.502 185 L N 2.112 123.401 121.223 0.110 0.000 2.265 185 L HA -0.170 4.171 4.340 0.001 0.000 0.215 185 L C 2.162 179.073 176.870 0.068 0.000 1.117 185 L CA 1.092 55.966 54.840 0.057 0.000 0.782 185 L CB -0.187 41.883 42.059 0.019 0.000 0.914 185 L HN 0.726 nan 8.230 nan 0.000 0.441 186 E N 1.152 121.415 120.200 0.105 0.000 2.418 186 E HA -0.006 4.345 4.350 0.001 0.000 0.197 186 E C 0.897 177.533 176.600 0.059 0.000 1.026 186 E CA 0.759 57.201 56.400 0.070 0.000 0.862 186 E CB -0.163 29.579 29.700 0.069 0.000 0.799 186 E HN 0.309 nan 8.360 nan 0.000 0.518 187 G N 2.076 110.932 108.800 0.093 0.000 3.399 187 G HA2 -0.240 3.720 3.960 0.001 0.000 0.685 187 G HA3 -0.240 3.720 3.960 0.001 0.000 0.685 187 G C -0.694 174.225 174.900 0.031 0.000 0.952 187 G CA -0.098 45.044 45.100 0.070 0.000 0.793 187 G HN 0.236 nan 8.290 nan 0.000 0.492 188 K N 0.483 120.881 120.400 -0.004 0.000 7.525 188 K HA -0.012 4.309 4.320 0.001 0.000 0.614 188 K C -0.279 176.412 176.600 0.152 0.000 2.593 188 K CA 1.576 57.882 56.287 0.030 0.000 1.986 188 K CB -0.068 32.377 32.500 -0.092 0.000 1.989 188 K HN 1.267 nan 8.250 nan 0.000 0.290 189 D N -0.674 119.806 120.400 0.133 0.000 2.926 189 D HA 0.520 5.160 4.640 0.001 0.000 0.282 189 D C -1.501 174.877 176.300 0.130 0.000 1.201 189 D CA 0.264 54.360 54.000 0.159 0.000 0.735 189 D CB 0.970 41.848 40.800 0.130 0.000 1.257 189 D HN 0.532 nan 8.370 nan 0.000 0.428 190 A N -0.085 122.831 122.820 0.161 0.000 2.249 190 A HA 0.788 5.109 4.320 0.001 0.000 0.281 190 A C 0.057 177.702 177.584 0.102 0.000 1.127 190 A CA 0.035 52.158 52.037 0.144 0.000 0.833 190 A CB 0.682 19.808 19.000 0.211 0.000 1.140 190 A HN 0.778 nan 8.150 nan 0.000 0.502 191 c N -2.404 116.262 118.600 0.109 0.000 3.284 191 c HA 0.512 5.082 4.570 0.001 0.000 0.348 191 c C -1.055 173.129 174.090 0.156 0.000 1.448 191 c CA -0.630 55.761 56.329 0.103 0.000 1.223 191 c CB 0.619 43.167 42.510 0.064 0.000 1.588 191 c HN 0.999 nan 8.230 nan 0.000 0.451 192 Q N 0.744 120.647 119.800 0.171 0.000 2.283 192 Q HA 0.402 4.742 4.340 0.001 0.000 0.301 192 Q C 1.036 177.249 176.000 0.354 0.000 1.063 192 Q CA 2.164 58.117 55.803 0.250 0.000 0.952 192 Q CB 0.273 29.163 28.738 0.254 0.000 1.166 192 Q HN 1.484 nan 8.270 nan 0.000 0.381 193 G N 2.366 111.379 108.800 0.354 0.000 2.254 193 G HA2 -0.227 3.733 3.960 0.001 0.000 0.225 193 G HA3 -0.227 3.733 3.960 0.001 0.000 0.225 193 G C 0.481 175.624 174.900 0.405 0.000 1.003 193 G CA 0.135 45.489 45.100 0.423 0.000 0.622 193 G HN 0.639 nan 8.290 nan 0.000 0.507 194 D N 1.132 121.715 120.400 0.304 0.000 2.333 194 D HA 0.218 4.859 4.640 0.001 0.000 0.208 194 D C 1.388 177.819 176.300 0.219 0.000 0.984 194 D CA 0.717 54.867 54.000 0.250 0.000 0.873 194 D CB 0.094 41.008 40.800 0.189 0.000 0.935 194 D HN 0.355 nan 8.370 nan 0.000 0.521 195 S N -0.359 115.479 115.700 0.230 0.000 2.599 195 S HA 0.234 4.704 4.470 0.001 0.000 0.303 195 S C 1.597 176.245 174.600 0.081 0.000 1.267 195 S CA 0.958 59.289 58.200 0.219 0.000 1.055 195 S CB 0.682 64.099 63.200 0.362 0.000 0.790 195 S HN 0.495 nan 8.310 nan 0.000 0.500 196 G N 2.234 111.066 108.800 0.053 0.000 2.253 196 G HA2 -0.207 3.753 3.960 0.001 0.000 0.251 196 G HA3 -0.207 3.753 3.960 0.001 0.000 0.251 196 G C 0.473 175.418 174.900 0.074 0.000 0.998 196 G CA 0.057 45.155 45.100 -0.002 0.000 0.621 196 G HN 1.171 nan 8.290 nan 0.000 0.524 197 G N 1.101 109.976 108.800 0.124 0.000 2.664 197 G HA2 0.512 4.472 3.960 0.001 0.000 0.242 197 G HA3 0.512 4.472 3.960 0.001 0.000 0.242 197 G C -1.655 173.336 174.900 0.153 0.000 1.225 197 G CA 0.055 45.240 45.100 0.142 0.000 0.849 197 G HN 0.417 nan 8.290 nan 0.000 0.581 198 P HA 0.331 nan 4.420 nan 0.000 0.281 198 P C -0.853 176.519 177.300 0.120 0.000 1.249 198 P CA -0.429 62.770 63.100 0.164 0.000 0.810 198 P CB 1.916 33.778 31.700 0.270 0.000 1.008 199 V N 3.296 123.258 119.914 0.080 0.000 2.357 199 V HA 0.183 4.303 4.120 0.001 0.000 0.281 199 V C 0.132 176.240 176.094 0.023 0.000 1.015 199 V CA -0.642 61.664 62.300 0.011 0.000 0.827 199 V CB 1.770 33.561 31.823 -0.052 0.000 1.018 199 V HN 0.266 nan 8.190 nan 0.000 0.432 200 V N 4.068 123.991 119.914 0.014 0.000 2.398 200 V HA 0.479 4.599 4.120 0.001 0.000 0.286 200 V C -0.137 175.942 176.094 -0.025 0.000 1.026 200 V CA -0.323 61.959 62.300 -0.030 0.000 0.868 200 V CB 1.560 33.345 31.823 -0.063 0.000 0.982 200 V HN 0.967 nan 8.190 nan 0.000 0.443 201 c N 2.611 121.182 118.600 -0.048 0.000 2.396 201 c HA 0.568 5.139 4.570 0.001 0.000 0.321 201 c C 0.892 174.952 174.090 -0.050 0.000 1.233 201 c CA -0.849 55.450 56.329 -0.051 0.000 1.440 201 c CB 0.528 42.987 42.510 -0.086 0.000 2.110 201 c HN 0.996 nan 8.230 nan 0.000 0.473 202 S N 1.295 116.975 115.700 -0.034 0.000 3.614 202 S HA -0.104 4.366 4.470 0.001 0.000 0.360 202 S C 1.237 175.818 174.600 -0.032 0.000 1.023 202 S CA 1.640 59.823 58.200 -0.029 0.000 1.114 202 S CB -1.494 61.685 63.200 -0.036 0.000 0.907 202 S HN 2.499 nan 8.310 nan 0.000 0.470 203 G N -0.776 108.004 108.800 -0.034 0.000 2.162 203 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 203 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 203 G C 0.007 174.859 174.900 -0.080 0.000 0.976 203 G CA 0.955 46.026 45.100 -0.047 0.000 0.655 203 G HN 0.595 nan 8.290 nan 0.000 0.533 210 Q N 2.337 122.163 119.800 0.044 0.000 2.378 210 Q HA 0.513 4.853 4.340 0.001 0.000 0.216 210 Q C 0.590 176.768 176.000 0.296 0.000 0.892 210 Q CA 0.812 56.669 55.803 0.090 0.000 0.931 210 Q CB 1.819 30.530 28.738 -0.044 0.000 1.086 210 Q HN 0.770 nan 8.270 nan 0.000 0.528 211 G N 0.097 109.074 108.800 0.296 0.000 2.695 211 G HA2 0.677 4.637 3.960 0.001 0.000 0.290 211 G HA3 0.677 4.637 3.960 0.001 0.000 0.290 211 G C -1.410 173.617 174.900 0.212 0.000 1.410 211 G CA -0.574 44.744 45.100 0.364 0.000 0.844 211 G HN 0.016 nan 8.290 nan 0.000 0.478 212 I N 0.532 121.226 120.570 0.208 0.000 2.533 212 I HA 0.259 4.429 4.170 0.001 0.000 0.290 212 I C -0.085 176.197 176.117 0.274 0.000 1.056 212 I CA -1.094 60.320 61.300 0.189 0.000 1.057 212 I CB 2.454 40.521 38.000 0.112 0.000 1.240 212 I HN 0.153 nan 8.210 nan 0.000 0.423 213 V N 5.133 125.230 119.914 0.305 0.000 2.458 213 V HA -0.032 4.088 4.120 0.001 0.000 0.287 213 V C 0.852 177.038 176.094 0.153 0.000 1.009 213 V CA 0.764 63.224 62.300 0.267 0.000 1.091 213 V CB 0.636 32.616 31.823 0.261 0.000 0.960 213 V HN 0.969 nan 8.190 nan 0.000 0.476 214 S N 5.370 121.061 115.700 -0.015 0.000 2.998 214 S HA 0.347 4.817 4.470 0.001 0.000 0.208 214 S C 0.146 174.886 174.600 0.235 0.000 0.876 214 S CA 0.096 58.404 58.200 0.180 0.000 0.836 214 S CB 0.464 63.775 63.200 0.186 0.000 0.817 214 S HN 0.873 nan 8.310 nan 0.000 0.631 215 W N -0.294 120.909 121.300 -0.163 0.000 2.962 215 W HA 0.648 5.308 4.660 0.000 0.000 0.405 215 W C -0.222 176.135 176.519 -0.270 0.000 1.121 215 W CA -0.345 56.901 57.345 -0.166 0.000 1.164 215 W CB 0.221 29.600 29.460 -0.135 0.000 1.489 215 W HN 0.617 nan 8.180 nan 0.000 0.599 216 G N -0.072 108.718 108.800 -0.017 0.000 2.325 216 G HA2 0.348 4.308 3.960 0.001 0.000 0.295 216 G HA3 0.348 4.308 3.960 0.001 0.000 0.295 216 G C -2.149 172.776 174.900 0.041 0.000 1.274 216 G CA -0.626 44.325 45.100 -0.249 0.000 0.857 216 G HN 0.806 nan 8.290 nan 0.000 0.499 220 c N 0.641 119.279 118.600 0.064 0.000 3.236 220 c HA 0.781 5.351 4.570 0.001 0.000 0.208 220 c C -0.157 173.966 174.090 0.055 0.000 1.879 220 c CA -0.372 55.992 56.329 0.060 0.000 1.262 220 c CB -1.082 41.456 42.510 0.047 0.000 2.186 220 c HN 0.649 nan 8.230 nan 0.000 0.552 221 Q N 0.057 119.891 119.800 0.056 0.000 2.920 221 Q HA 0.126 4.467 4.340 0.001 0.000 0.255 221 Q C -1.230 174.790 176.000 0.034 0.000 0.976 221 Q CA -0.662 55.166 55.803 0.042 0.000 0.862 221 Q CB 1.096 29.862 28.738 0.047 0.000 1.952 221 Q HN 0.433 nan 8.270 nan 0.000 0.489 222 K N 1.558 121.971 120.400 0.021 0.000 2.448 222 K HA 0.065 4.386 4.320 0.001 0.000 0.278 222 K C -0.064 176.527 176.600 -0.015 0.000 1.009 222 K CA 0.439 56.733 56.287 0.012 0.000 0.995 222 K CB 0.243 32.748 32.500 0.007 0.000 0.917 222 K HN 0.664 nan 8.250 nan 0.000 0.481 223 N N 2.276 120.960 118.700 -0.026 0.000 2.753 223 N HA -0.157 4.584 4.740 0.001 0.000 0.251 223 N C -1.249 174.163 175.510 -0.164 0.000 1.097 223 N CA 1.015 54.016 53.050 -0.081 0.000 0.786 223 N CB -0.400 38.036 38.487 -0.085 0.000 1.137 223 N HN 0.582 nan 8.380 nan 0.000 0.566 224 K N -0.019 120.322 120.400 -0.099 0.000 2.842 224 K HA 0.295 4.615 4.320 0.001 0.000 0.176 224 K C -2.365 174.263 176.600 0.046 0.000 1.080 224 K CA -1.047 55.178 56.287 -0.104 0.000 0.954 224 K CB 2.046 34.563 32.500 0.028 0.000 1.203 224 K HN 0.145 nan 8.250 nan 0.000 0.611 225 P HA 0.069 nan 4.420 nan 0.000 0.274 225 P C 0.432 177.791 177.300 0.099 0.000 1.256 225 P CA -0.141 63.013 63.100 0.090 0.000 0.795 225 P CB 0.840 32.579 31.700 0.065 0.000 1.038 226 G N -0.341 108.494 108.800 0.059 0.000 2.527 226 G HA2 0.418 4.378 3.960 0.001 0.000 0.248 226 G HA3 0.418 4.378 3.960 0.001 0.000 0.248 226 G C -0.629 173.983 174.900 -0.481 0.000 1.231 226 G CA -0.394 44.585 45.100 -0.201 0.000 0.838 226 G HN 0.342 nan 8.290 nan 0.000 0.570 227 V N 1.708 121.025 119.914 -0.994 0.000 2.459 227 V HA 0.476 4.596 4.120 0.001 0.000 0.295 227 V C -0.954 174.407 176.094 -1.223 0.000 1.029 227 V CA -0.581 61.080 62.300 -1.064 0.000 0.874 227 V CB 0.926 31.716 31.823 -1.722 0.000 0.985 227 V HN 0.642 nan 8.190 nan 0.000 0.438 228 Y N 0.731 120.651 120.300 -0.633 0.000 2.499 228 Y HA 0.489 5.040 4.550 0.001 0.000 0.347 228 Y C 0.760 176.357 175.900 -0.504 0.000 0.987 228 Y CA -0.919 56.808 58.100 -0.621 0.000 1.044 228 Y CB 1.832 39.712 38.460 -0.967 0.000 1.245 228 Y HN 0.506 nan 8.280 nan 0.000 0.461 229 T N 2.372 116.896 114.554 -0.049 0.000 2.834 229 T HA 0.067 4.417 4.350 0.001 0.000 0.298 229 T C 0.036 174.863 174.700 0.211 0.000 0.966 229 T CA -0.480 61.669 62.100 0.083 0.000 1.141 229 T CB 0.122 69.025 68.868 0.059 0.000 0.905 229 T HN 0.378 nan 8.240 nan 0.000 0.535 230 K N 4.084 124.704 120.400 0.366 0.000 2.127 230 K HA 0.192 4.512 4.320 0.001 0.000 0.261 230 K C 1.121 177.999 176.600 0.463 0.000 1.129 230 K CA -0.319 56.280 56.287 0.520 0.000 0.993 230 K CB -0.210 32.556 32.500 0.442 0.000 1.410 230 K HN 0.392 nan 8.250 nan 0.000 0.380 231 V N 2.993 123.155 119.914 0.414 0.000 2.453 231 V HA -0.372 3.748 4.120 0.001 0.000 0.252 231 V C 2.308 178.590 176.094 0.314 0.000 1.068 231 V CA 1.971 64.501 62.300 0.384 0.000 1.070 231 V CB -1.061 30.911 31.823 0.249 0.000 0.664 231 V HN 0.996 nan 8.190 nan 0.000 0.461 232 c N 0.208 118.925 118.600 0.195 0.000 2.413 232 c HA -0.070 4.500 4.570 0.001 0.000 0.292 232 c C 2.085 176.208 174.090 0.055 0.000 1.435 232 c CA 0.654 57.045 56.329 0.102 0.000 1.791 232 c CB -1.741 40.797 42.510 0.047 0.000 1.784 232 c HN 0.578 nan 8.230 nan 0.000 0.548 233 N N -0.404 118.301 118.700 0.007 0.000 2.398 233 N HA 0.122 4.863 4.740 0.001 0.000 0.188 233 N C 0.446 175.700 175.510 -0.427 0.000 1.122 233 N CA 0.685 53.584 53.050 -0.252 0.000 0.866 233 N CB -0.227 37.995 38.487 -0.442 0.000 0.970 233 N HN 0.775 nan 8.380 nan 0.000 0.462 234 Y N -1.359 119.027 120.300 0.143 0.000 2.588 234 Y HA 0.259 4.809 4.550 0.000 0.000 0.247 234 Y C 1.736 177.791 175.900 0.259 0.000 1.157 234 Y CA -0.268 57.979 58.100 0.246 0.000 1.215 234 Y CB 0.239 38.879 38.460 0.299 0.000 1.245 234 Y HN -0.213 nan 8.280 nan 0.000 0.534 235 V N -0.618 119.443 119.914 0.246 0.000 2.282 235 V HA -0.324 3.796 4.120 0.001 0.000 0.249 235 V C 2.112 178.278 176.094 0.119 0.000 1.057 235 V CA 2.519 64.910 62.300 0.152 0.000 1.032 235 V CB -0.729 31.144 31.823 0.083 0.000 0.645 235 V HN 0.376 nan 8.190 nan 0.000 0.447 236 S N -1.389 114.388 115.700 0.128 0.000 2.356 236 S HA -0.257 4.213 4.470 0.001 0.000 0.223 236 S C 1.504 176.184 174.600 0.133 0.000 1.032 236 S CA 1.882 60.142 58.200 0.099 0.000 1.005 236 S CB -0.490 62.766 63.200 0.094 0.000 0.867 236 S HN 0.800 nan 8.310 nan 0.000 0.449 237 W N 2.406 123.744 121.300 0.063 0.000 2.355 237 W HA -0.039 4.622 4.660 0.001 0.000 0.309 237 W C 1.677 178.201 176.519 0.007 0.000 1.206 237 W CA 0.926 58.308 57.345 0.062 0.000 1.284 237 W CB -0.572 28.998 29.460 0.184 0.000 1.145 237 W HN 0.177 nan 8.180 nan 0.000 0.502 238 I N 1.011 121.530 120.570 -0.085 0.000 2.127 238 I HA -0.380 3.791 4.170 0.001 0.000 0.241 238 I C 2.461 178.314 176.117 -0.440 0.000 1.075 238 I CA 1.964 63.016 61.300 -0.414 0.000 1.334 238 I CB -0.734 37.212 38.000 -0.090 0.000 1.040 238 I HN -0.035 nan 8.210 nan 0.000 0.405 239 K N 0.376 120.635 120.400 -0.235 0.000 2.057 239 K HA -0.220 4.100 4.320 0.001 0.000 0.207 239 K C 2.177 178.625 176.600 -0.253 0.000 1.049 239 K CA 1.429 57.582 56.287 -0.223 0.000 0.931 239 K CB -0.222 32.210 32.500 -0.113 0.000 0.714 239 K HN 0.421 nan 8.250 nan 0.000 0.440 240 Q N -0.037 119.632 119.800 -0.219 0.000 2.079 240 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 240 Q C 2.077 177.905 176.000 -0.286 0.000 0.974 240 Q CA 1.628 57.316 55.803 -0.191 0.000 0.840 240 Q CB -0.053 28.622 28.738 -0.104 0.000 0.898 240 Q HN 0.301 nan 8.270 nan 0.000 0.430 241 T N 1.810 116.075 114.554 -0.482 0.000 2.777 241 T HA -0.114 4.237 4.350 0.001 0.000 0.266 241 T C 1.936 176.285 174.700 -0.584 0.000 1.040 241 T CA 1.368 63.132 62.100 -0.560 0.000 1.141 241 T CB -0.246 68.063 68.868 -0.931 0.000 0.868 241 T HN 0.454 nan 8.240 nan 0.000 0.444 242 I N -0.061 120.037 120.570 -0.785 0.000 2.676 242 I HA 0.147 4.317 4.170 0.001 0.000 0.259 242 I C 2.559 178.447 176.117 -0.382 0.000 1.194 242 I CA 0.952 61.673 61.300 -0.965 0.000 1.473 242 I CB -0.551 36.712 38.000 -1.229 0.000 1.096 242 I HN 0.087 nan 8.210 nan 0.000 0.443 243 A N 1.019 123.675 122.820 -0.273 0.000 2.016 243 A HA 0.021 4.342 4.320 0.001 0.000 0.217 243 A C 2.228 179.770 177.584 -0.070 0.000 1.162 243 A CA 1.449 53.408 52.037 -0.130 0.000 0.662 243 A CB -0.416 18.515 19.000 -0.115 0.000 0.812 243 A HN 0.492 nan 8.150 nan 0.000 0.450 244 S N -0.012 115.636 115.700 -0.086 0.000 2.540 244 S HA 0.195 4.666 4.470 0.001 0.000 0.218 244 S C 0.410 175.023 174.600 0.022 0.000 0.977 244 S CA -0.524 57.658 58.200 -0.030 0.000 0.918 244 S CB -0.005 63.169 63.200 -0.043 0.000 0.806 244 S HN 0.561 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.743 118.700 0.072 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.175 53.050 0.208 0.000 0.885 245 N CB 0.000 38.676 38.487 0.316 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667