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 3cfk_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.588 176.600 -0.020 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 2.709 122.563 119.914 -0.101 0.000 2.529 2 V HA 0.109 4.228 4.120 -0.002 0.000 0.292 2 V C -0.141 175.944 176.094 -0.015 0.000 1.028 2 V CA 0.560 62.779 62.300 -0.135 0.000 1.074 2 V CB 0.332 31.727 31.823 -0.713 0.000 0.958 2 V HN 0.495 nan 8.190 nan 0.000 0.481 3 K N 5.537 125.973 120.400 0.059 0.000 2.378 3 K HA 0.690 5.009 4.320 -0.002 0.000 0.252 3 K C -1.213 175.442 176.600 0.091 0.000 0.931 3 K CA -0.607 55.717 56.287 0.062 0.000 0.794 3 K CB 2.224 34.740 32.500 0.027 0.000 1.181 3 K HN 0.482 nan 8.250 nan 0.000 0.425 4 L N 4.797 126.074 121.223 0.091 0.000 2.462 4 L HA 0.357 4.696 4.340 -0.002 0.000 0.255 4 L C -0.997 175.909 176.870 0.061 0.000 1.076 4 L CA -0.514 54.373 54.840 0.079 0.000 0.920 4 L CB 0.731 42.848 42.059 0.096 0.000 1.214 4 L HN 0.438 nan 8.230 nan 0.000 0.472 5 L N 2.612 123.853 121.223 0.030 0.000 2.268 5 L HA 0.326 4.665 4.340 -0.002 0.000 0.289 5 L C 0.211 177.108 176.870 0.044 0.000 1.064 5 L CA -0.376 54.486 54.840 0.037 0.000 0.824 5 L CB 1.018 43.087 42.059 0.016 0.000 1.202 5 L HN 0.517 nan 8.230 nan 0.000 0.433 6 E N 2.123 122.373 120.200 0.084 0.000 2.349 6 E HA 0.485 4.834 4.350 -0.002 0.000 0.265 6 E C -0.231 176.429 176.600 0.101 0.000 1.064 6 E CA -0.123 56.355 56.400 0.129 0.000 0.886 6 E CB 1.535 31.354 29.700 0.198 0.000 1.036 6 E HN 0.654 nan 8.360 nan 0.000 0.413 7 S N -0.380 115.386 115.700 0.110 0.000 2.643 7 S HA 0.712 5.181 4.470 -0.002 0.000 0.270 7 S C 0.471 175.102 174.600 0.052 0.000 1.166 7 S CA -0.401 57.837 58.200 0.064 0.000 0.815 7 S CB 1.480 64.705 63.200 0.042 0.000 1.139 7 S HN 0.940 nan 8.310 nan 0.000 0.472 8 G N -0.668 108.138 108.800 0.009 0.000 2.184 8 G HA2 0.096 4.055 3.960 -0.002 0.000 0.206 8 G HA3 0.096 4.055 3.960 -0.002 0.000 0.206 8 G C 0.662 175.524 174.900 -0.064 0.000 0.995 8 G CA 0.183 45.268 45.100 -0.025 0.000 0.651 8 G HN 1.516 nan 8.290 nan 0.000 0.511 9 G N -0.688 108.080 108.800 -0.053 0.000 2.563 9 G HA2 0.832 4.791 3.960 -0.002 0.000 0.283 9 G HA3 0.832 4.791 3.960 -0.002 0.000 0.283 9 G C 0.725 175.584 174.900 -0.068 0.000 1.309 9 G CA 0.986 46.042 45.100 -0.072 0.000 1.022 9 G HN 1.842 nan 8.290 nan 0.000 0.501 10 G N -1.808 106.950 108.800 -0.071 0.000 2.278 10 G HA2 0.257 4.216 3.960 -0.002 0.000 0.265 10 G HA3 0.257 4.216 3.960 -0.002 0.000 0.265 10 G C -1.222 173.638 174.900 -0.067 0.000 1.329 10 G CA -0.463 44.591 45.100 -0.075 0.000 1.017 10 G HN 0.982 nan 8.290 nan 0.000 0.472 11 L N 1.281 122.471 121.223 -0.055 0.000 2.331 11 L HA 0.687 5.026 4.340 -0.002 0.000 0.278 11 L C 0.738 177.600 176.870 -0.013 0.000 1.106 11 L CA 0.713 55.540 54.840 -0.022 0.000 0.824 11 L CB 0.872 42.940 42.059 0.015 0.000 1.142 11 L HN 1.391 nan 8.230 nan 0.000 0.443 12 A N 4.629 127.448 122.820 -0.002 0.000 2.413 12 A HA 0.619 4.938 4.320 -0.002 0.000 0.307 12 A C -0.976 176.620 177.584 0.019 0.000 1.087 12 A CA -0.656 51.375 52.037 -0.010 0.000 0.750 12 A CB 1.260 20.233 19.000 -0.044 0.000 1.296 12 A HN 0.671 nan 8.150 nan 0.000 0.423 13 Q N 0.981 120.788 119.800 0.011 0.000 2.259 13 Q HA 0.369 4.708 4.340 -0.002 0.000 0.246 13 Q C -2.330 173.678 176.000 0.014 0.000 0.920 13 Q CA -1.706 54.111 55.803 0.023 0.000 0.895 13 Q CB 0.832 29.579 28.738 0.015 0.000 1.220 13 Q HN 0.427 nan 8.270 nan 0.000 0.439 14 P HA -0.054 nan 4.420 nan 0.000 0.265 14 P C 0.406 177.710 177.300 0.007 0.000 1.193 14 P CA 1.031 64.144 63.100 0.021 0.000 0.765 14 P CB 0.505 32.222 31.700 0.028 0.000 0.823 15 G N 1.688 110.489 108.800 0.002 0.000 2.284 15 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.247 15 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.247 15 G C 0.668 175.553 174.900 -0.024 0.000 1.012 15 G CA -0.043 45.052 45.100 -0.008 0.000 0.618 15 G HN 0.898 nan 8.290 nan 0.000 0.521 16 G N 0.123 108.905 108.800 -0.029 0.000 2.616 16 G HA2 0.654 4.613 3.960 -0.002 0.000 0.268 16 G HA3 0.654 4.613 3.960 -0.002 0.000 0.268 16 G C 0.422 175.277 174.900 -0.074 0.000 1.213 16 G CA 1.110 46.182 45.100 -0.046 0.000 0.926 16 G HN 1.650 nan 8.290 nan 0.000 0.523 17 S N -1.425 114.221 115.700 -0.091 0.000 2.704 17 S HA 0.824 5.293 4.470 -0.002 0.000 0.305 17 S C -1.007 173.504 174.600 -0.148 0.000 1.107 17 S CA -0.766 57.354 58.200 -0.134 0.000 0.993 17 S CB 1.982 65.106 63.200 -0.127 0.000 1.110 17 S HN 0.835 nan 8.310 nan 0.000 0.534 18 L N 0.364 121.466 121.223 -0.201 0.000 2.591 18 L HA 0.577 4.916 4.340 -0.002 0.000 0.257 18 L C -1.395 175.326 176.870 -0.249 0.000 0.935 18 L CA -0.298 54.416 54.840 -0.209 0.000 0.873 18 L CB 2.225 44.142 42.059 -0.235 0.000 1.397 18 L HN 0.984 nan 8.230 nan 0.000 0.414 19 K N 4.779 125.062 120.400 -0.194 0.000 2.425 19 K HA 0.650 4.969 4.320 -0.002 0.000 0.259 19 K C -1.458 175.060 176.600 -0.137 0.000 0.978 19 K CA -0.507 55.675 56.287 -0.175 0.000 0.883 19 K CB 0.793 33.218 32.500 -0.125 0.000 1.110 19 K HN 0.651 nan 8.250 nan 0.000 0.436 20 L N 2.736 123.835 121.223 -0.206 0.000 2.399 20 L HA 0.429 4.768 4.340 -0.002 0.000 0.266 20 L C 0.275 177.214 176.870 0.115 0.000 1.114 20 L CA -0.509 54.257 54.840 -0.124 0.000 0.804 20 L CB 1.537 43.383 42.059 -0.355 0.000 1.146 20 L HN 0.775 nan 8.230 nan 0.000 0.451 21 S N 0.567 116.413 115.700 0.243 0.000 2.618 21 S HA 0.668 5.137 4.470 -0.002 0.000 0.277 21 S C -1.133 173.610 174.600 0.239 0.000 1.138 21 S CA -0.844 57.542 58.200 0.310 0.000 0.844 21 S CB 2.069 65.474 63.200 0.341 0.000 1.127 21 S HN 0.774 nan 8.310 nan 0.000 0.474 22 c N 1.728 120.357 118.600 0.049 0.000 2.716 22 c HA 0.823 5.392 4.570 -0.002 0.000 0.366 22 c C -0.304 173.692 174.090 -0.158 0.000 1.073 22 c CA 0.263 56.579 56.329 -0.021 0.000 1.260 22 c CB 0.044 42.495 42.510 -0.097 0.000 1.755 22 c HN 1.383 nan 8.230 nan 0.000 0.475 23 A N 4.329 127.071 122.820 -0.131 0.000 2.317 23 A HA 0.921 5.240 4.320 -0.002 0.000 0.327 23 A C -0.037 177.434 177.584 -0.189 0.000 1.178 23 A CA 0.154 52.067 52.037 -0.207 0.000 0.817 23 A CB 1.057 19.971 19.000 -0.144 0.000 1.189 23 A HN 2.031 nan 8.150 nan 0.000 0.489 24 A N 1.779 124.406 122.820 -0.321 0.000 2.355 24 A HA 0.893 5.212 4.320 -0.002 0.000 0.324 24 A C 0.109 177.500 177.584 -0.323 0.000 1.117 24 A CA 0.112 52.002 52.037 -0.244 0.000 0.785 24 A CB 1.075 19.942 19.000 -0.222 0.000 1.254 24 A HN 2.112 nan 8.150 nan 0.000 0.453 25 S N -0.249 115.322 115.700 -0.215 0.000 2.638 25 S HA 0.756 5.225 4.470 -0.002 0.000 0.274 25 S C 0.464 174.999 174.600 -0.107 0.000 1.157 25 S CA 0.121 58.191 58.200 -0.216 0.000 0.826 25 S CB 1.095 64.220 63.200 -0.124 0.000 1.139 25 S HN 2.637 nan 8.310 nan 0.000 0.474 26 G N -0.029 108.721 108.800 -0.083 0.000 2.176 26 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.253 26 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.253 26 G C -0.208 174.776 174.900 0.140 0.000 0.979 26 G CA 0.649 45.765 45.100 0.026 0.000 0.641 26 G HN 1.968 nan 8.290 nan 0.000 0.530 27 F N -2.297 117.614 119.950 -0.065 0.000 2.741 27 F HA 0.701 5.227 4.527 -0.002 0.000 0.313 27 F C -0.769 175.088 175.800 0.095 0.000 1.153 27 F CA -1.825 56.159 58.000 -0.027 0.000 0.931 27 F CB 0.677 39.563 39.000 -0.189 0.000 1.335 27 F HN -0.101 nan 8.300 nan 0.000 0.460 28 D N 1.847 122.443 120.400 0.326 0.000 2.545 28 D HA 0.061 4.700 4.640 -0.002 0.000 0.227 28 D C 0.966 177.491 176.300 0.374 0.000 1.150 28 D CA -0.068 54.080 54.000 0.247 0.000 1.046 28 D CB -0.503 40.435 40.800 0.230 0.000 1.098 28 D HN 0.558 nan 8.370 nan 0.000 0.502 29 F N 2.914 122.797 119.950 -0.112 0.000 2.115 29 F HA -0.270 4.256 4.527 -0.002 0.000 0.300 29 F C 1.994 177.870 175.800 0.125 0.000 1.092 29 F CA 1.581 59.547 58.000 -0.057 0.000 1.245 29 F CB 0.156 38.953 39.000 -0.338 0.000 0.995 29 F HN 0.248 nan 8.300 nan 0.000 0.481 30 R N -0.207 120.387 120.500 0.156 0.000 2.185 30 R HA -0.186 4.152 4.340 -0.002 0.000 0.247 30 R C 2.088 178.340 176.300 -0.081 0.000 1.159 30 R CA 1.744 57.859 56.100 0.025 0.000 0.988 30 R CB -0.337 29.989 30.300 0.043 0.000 0.871 30 R HN 0.372 nan 8.270 nan 0.000 0.458 31 R N -1.220 119.244 120.500 -0.061 0.000 2.300 31 R HA 0.077 4.416 4.340 -0.002 0.000 0.199 31 R C -0.265 175.823 176.300 -0.352 0.000 0.920 31 R CA 0.164 56.125 56.100 -0.232 0.000 1.046 31 R CB 0.434 30.536 30.300 -0.330 0.000 0.984 31 R HN 0.093 nan 8.270 nan 0.000 0.493 32 Y N -0.783 119.474 120.300 -0.071 0.000 2.342 32 Y HA 0.176 4.725 4.550 -0.002 0.000 0.334 32 Y C -0.025 175.811 175.900 -0.106 0.000 1.067 32 Y CA -1.325 56.767 58.100 -0.013 0.000 1.128 32 Y CB 0.685 39.183 38.460 0.064 0.000 1.200 32 Y HN -0.095 nan 8.280 nan 0.000 0.464 33 W N 4.095 125.354 121.300 -0.068 0.000 2.158 33 W HA 0.365 5.023 4.660 -0.002 0.000 0.339 33 W C -0.401 176.080 176.519 -0.063 0.000 1.294 33 W CA -0.257 57.020 57.345 -0.113 0.000 1.231 33 W CB 0.339 29.726 29.460 -0.122 0.000 1.143 33 W HN 0.171 nan 8.180 nan 0.000 0.571 34 M N 1.817 121.475 119.600 0.098 0.000 2.591 34 M HA 0.465 4.943 4.480 -0.002 0.000 0.306 34 M C -0.465 175.846 176.300 0.018 0.000 1.190 34 M CA -0.807 54.488 55.300 -0.008 0.000 0.889 34 M CB 1.863 34.396 32.600 -0.110 0.000 1.728 34 M HN 0.266 nan 8.290 nan 0.000 0.458 35 T N 0.449 114.945 114.554 -0.098 0.000 2.906 35 T HA 0.620 4.968 4.350 -0.002 0.000 0.295 35 T C -1.551 172.999 174.700 -0.249 0.000 1.061 35 T CA -0.472 61.591 62.100 -0.061 0.000 1.000 35 T CB 1.429 70.331 68.868 0.056 0.000 1.103 35 T HN 0.547 nan 8.240 nan 0.000 0.486 36 W N 1.193 122.440 121.300 -0.087 0.000 2.606 36 W HA 0.710 5.369 4.660 -0.001 0.000 0.332 36 W C -0.799 175.687 176.519 -0.056 0.000 1.052 36 W CA -0.505 56.830 57.345 -0.018 0.000 1.223 36 W CB 1.457 30.960 29.460 0.072 0.000 1.383 36 W HN 0.361 nan 8.180 nan 0.000 0.524 37 V N 3.300 123.414 119.914 0.334 0.000 2.925 37 V HA 0.640 4.759 4.120 -0.002 0.000 0.311 37 V C -0.405 175.910 176.094 0.369 0.000 1.104 37 V CA -1.370 61.113 62.300 0.304 0.000 0.954 37 V CB 2.092 34.099 31.823 0.307 0.000 1.022 37 V HN 0.605 nan 8.190 nan 0.000 0.427 38 R N 2.464 123.080 120.500 0.193 0.000 2.837 38 R HA 0.815 5.154 4.340 -0.002 0.000 0.271 38 R C -1.271 175.078 176.300 0.083 0.000 0.993 38 R CA -0.913 55.152 56.100 -0.059 0.000 0.931 38 R CB 2.428 32.358 30.300 -0.617 0.000 1.206 38 R HN 0.652 nan 8.270 nan 0.000 0.474 39 Q N 1.878 121.701 119.800 0.039 0.000 2.350 39 Q HA 0.436 4.775 4.340 -0.002 0.000 0.255 39 Q C -1.246 174.775 176.000 0.036 0.000 0.951 39 Q CA -0.528 55.346 55.803 0.118 0.000 0.751 39 Q CB 2.103 31.016 28.738 0.292 0.000 1.296 39 Q HN 0.855 nan 8.270 nan 0.000 0.453 40 A N 4.532 127.370 122.820 0.030 0.000 2.448 40 A HA 0.438 4.757 4.320 -0.002 0.000 0.239 40 A C -2.268 175.356 177.584 0.065 0.000 1.080 40 A CA -0.889 51.175 52.037 0.044 0.000 0.779 40 A CB -0.250 18.783 19.000 0.054 0.000 1.026 40 A HN 0.565 nan 8.150 nan 0.000 0.499 41 P HA 0.239 nan 4.420 nan 0.000 0.263 41 P C 0.886 178.235 177.300 0.081 0.000 1.195 41 P CA 1.784 64.933 63.100 0.083 0.000 0.762 41 P CB 0.432 32.194 31.700 0.104 0.000 0.799 42 G N 1.849 110.695 108.800 0.077 0.000 2.168 42 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.257 42 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.257 42 G C 0.174 175.110 174.900 0.059 0.000 0.997 42 G CA 0.322 45.462 45.100 0.068 0.000 0.708 42 G HN 0.544 nan 8.290 nan 0.000 0.520 43 K N -0.919 119.518 120.400 0.062 0.000 2.261 43 K HA 0.662 4.981 4.320 -0.002 0.000 0.242 43 K C 0.977 177.613 176.600 0.059 0.000 1.083 43 K CA -0.489 55.832 56.287 0.056 0.000 0.880 43 K CB 1.289 33.824 32.500 0.058 0.000 1.353 43 K HN 0.219 nan 8.250 nan 0.000 0.486 44 G N 0.289 109.123 108.800 0.056 0.000 2.543 44 G HA2 0.405 4.363 3.960 -0.002 0.000 0.290 44 G HA3 0.405 4.363 3.960 -0.002 0.000 0.290 44 G C -0.487 174.465 174.900 0.086 0.000 1.310 44 G CA -0.738 44.397 45.100 0.058 0.000 1.025 44 G HN 0.310 nan 8.290 nan 0.000 0.502 45 L N -0.368 120.914 121.223 0.098 0.000 2.395 45 L HA 0.428 4.766 4.340 -0.002 0.000 0.269 45 L C 0.273 177.239 176.870 0.160 0.000 1.133 45 L CA -0.149 54.785 54.840 0.156 0.000 0.812 45 L CB 1.330 43.498 42.059 0.182 0.000 1.125 45 L HN 0.542 nan 8.230 nan 0.000 0.452 46 E N 1.781 122.090 120.200 0.182 0.000 2.244 46 E HA 0.132 4.481 4.350 -0.002 0.000 0.260 46 E C -1.552 175.187 176.600 0.233 0.000 0.884 46 E CA -0.750 55.753 56.400 0.171 0.000 0.777 46 E CB 1.095 30.849 29.700 0.089 0.000 1.197 46 E HN 0.442 nan 8.360 nan 0.000 0.416 47 W N 6.576 127.925 121.300 0.082 0.000 2.308 47 W HA 0.166 4.825 4.660 -0.002 0.000 0.324 47 W C -0.048 176.513 176.519 0.070 0.000 1.387 47 W CA 0.136 57.534 57.345 0.088 0.000 1.250 47 W CB 0.439 29.942 29.460 0.072 0.000 1.257 47 W HN 0.674 nan 8.180 nan 0.000 0.554 48 I N 4.294 124.620 120.570 -0.407 0.000 2.685 48 I HA 0.356 4.525 4.170 -0.002 0.000 0.251 48 I C 1.456 177.091 176.117 -0.804 0.000 1.102 48 I CA 0.884 61.927 61.300 -0.428 0.000 1.442 48 I CB -0.389 37.523 38.000 -0.148 0.000 1.194 48 I HN 0.539 nan 8.210 nan 0.000 0.448 49 G N 0.551 108.652 108.800 -1.164 0.000 2.342 49 G HA2 0.448 4.407 3.960 -0.002 0.000 0.297 49 G HA3 0.448 4.407 3.960 -0.002 0.000 0.297 49 G C -1.937 172.631 174.900 -0.553 0.000 1.313 49 G CA -0.552 43.849 45.100 -1.166 0.000 0.830 49 G HN 0.230 nan 8.290 nan 0.000 0.506 50 E N -1.185 118.902 120.200 -0.188 0.000 2.390 50 E HA 0.767 5.116 4.350 -0.002 0.000 0.277 50 E C -1.125 175.517 176.600 0.069 0.000 0.939 50 E CA -0.942 55.546 56.400 0.147 0.000 0.769 50 E CB 2.764 32.789 29.700 0.541 0.000 1.251 50 E HN 0.683 nan 8.360 nan 0.000 0.450 51 I N 0.704 121.294 120.570 0.035 0.000 3.660 51 I HA 0.407 4.576 4.170 -0.002 0.000 0.287 51 I C -2.145 173.694 176.117 -0.464 0.000 1.142 51 I CA -2.615 58.588 61.300 -0.161 0.000 1.121 51 I CB 2.459 40.402 38.000 -0.095 0.000 1.373 51 I HN 0.378 nan 8.210 nan 0.000 0.473 52 P HA -0.032 nan 4.420 nan 0.000 0.215 52 P C -0.054 177.089 177.300 -0.261 0.000 1.157 52 P CA 1.192 64.056 63.100 -0.394 0.000 0.856 52 P CB -0.036 31.475 31.700 -0.314 0.000 0.786 53 D N -2.351 117.896 120.400 -0.255 0.000 2.340 53 D HA 0.070 4.709 4.640 -0.002 0.000 0.217 53 D C -0.131 176.088 176.300 -0.135 0.000 1.081 53 D CA -0.131 53.777 54.000 -0.153 0.000 0.842 53 D CB -0.680 40.048 40.800 -0.120 0.000 0.934 53 D HN -0.163 nan 8.370 nan 0.000 0.511 54 S N -0.838 114.750 115.700 -0.186 0.000 3.695 54 S HA -0.196 4.273 4.470 -0.002 0.000 0.310 54 S C 0.974 175.514 174.600 -0.101 0.000 1.166 54 S CA 0.641 58.763 58.200 -0.130 0.000 0.882 54 S CB -1.619 61.551 63.200 -0.050 0.000 0.949 54 S HN 0.546 nan 8.310 nan 0.000 0.540 55 R N 0.020 120.439 120.500 -0.135 0.000 2.279 55 R HA 0.138 4.477 4.340 -0.002 0.000 0.195 55 R C 0.003 176.272 176.300 -0.052 0.000 0.905 55 R CA 0.575 56.632 56.100 -0.072 0.000 1.044 55 R CB 0.456 30.718 30.300 -0.064 0.000 1.056 55 R HN 0.307 nan 8.270 nan 0.000 0.535 56 T N 1.950 116.433 114.554 -0.119 0.000 2.788 56 T HA 0.487 4.836 4.350 -0.002 0.000 0.296 56 T C -0.291 174.364 174.700 -0.074 0.000 1.009 56 T CA -0.292 61.787 62.100 -0.035 0.000 0.949 56 T CB 1.222 70.123 68.868 0.055 0.000 0.946 56 T HN 0.022 nan 8.240 nan 0.000 0.453 57 I N 4.059 124.626 120.570 -0.006 0.000 2.466 57 I HA 0.333 4.502 4.170 -0.002 0.000 0.279 57 I C -0.375 175.674 176.117 -0.113 0.000 1.033 57 I CA -0.902 60.340 61.300 -0.096 0.000 1.123 57 I CB 1.101 39.051 38.000 -0.083 0.000 1.237 57 I HN 0.429 nan 8.210 nan 0.000 0.460 58 N N 5.530 124.190 118.700 -0.067 0.000 2.473 58 N HA 0.518 5.257 4.740 -0.002 0.000 0.291 58 N C -1.186 174.171 175.510 -0.254 0.000 1.083 58 N CA -0.297 52.799 53.050 0.076 0.000 0.951 58 N CB 1.981 40.732 38.487 0.439 0.000 1.164 58 N HN 0.332 nan 8.380 nan 0.000 0.480 59 Y N -0.100 120.258 120.300 0.097 0.000 2.570 59 Y HA 0.376 4.925 4.550 -0.002 0.000 0.345 59 Y C 0.587 176.525 175.900 0.064 0.000 1.014 59 Y CA -0.885 57.166 58.100 -0.082 0.000 1.063 59 Y CB 1.438 39.888 38.460 -0.017 0.000 1.272 59 Y HN 0.277 nan 8.280 nan 0.000 0.477 60 M N 4.153 123.843 119.600 0.150 0.000 2.246 60 M HA 0.106 4.585 4.480 -0.002 0.000 0.350 60 M C -1.668 174.738 176.300 0.177 0.000 1.406 60 M CA -1.309 54.147 55.300 0.259 0.000 1.089 60 M CB 0.950 33.652 32.600 0.170 0.000 1.782 60 M HN 0.412 nan 8.290 nan 0.000 0.457 61 P HA -0.239 nan 4.420 nan 0.000 0.217 61 P C 1.450 178.789 177.300 0.065 0.000 1.158 61 P CA 1.836 65.007 63.100 0.119 0.000 0.887 61 P CB -0.008 31.755 31.700 0.104 0.000 0.792 62 S N -0.747 114.985 115.700 0.055 0.000 2.372 62 S HA -0.188 4.281 4.470 -0.002 0.000 0.227 62 S C 1.525 176.119 174.600 -0.009 0.000 1.044 62 S CA 1.572 59.786 58.200 0.024 0.000 1.050 62 S CB -1.162 62.053 63.200 0.025 0.000 0.901 62 S HN 0.087 nan 8.310 nan 0.000 0.447 63 L N 0.966 122.157 121.223 -0.052 0.000 2.653 63 L HA 0.332 4.671 4.340 -0.002 0.000 0.231 63 L C 2.134 178.937 176.870 -0.112 0.000 1.153 63 L CA -0.041 54.717 54.840 -0.136 0.000 0.933 63 L CB -0.221 41.579 42.059 -0.432 0.000 1.175 63 L HN 0.302 nan 8.230 nan 0.000 0.473 64 K N 1.845 122.187 120.400 -0.097 0.000 2.001 64 K HA -0.208 4.111 4.320 -0.002 0.000 0.214 64 K C 0.366 176.785 176.600 -0.302 0.000 1.050 64 K CA 2.135 58.271 56.287 -0.252 0.000 0.934 64 K CB -0.030 32.412 32.500 -0.096 0.000 0.718 64 K HN 0.423 nan 8.250 nan 0.000 0.443 65 D N -0.197 120.127 120.400 -0.127 0.000 2.741 65 D HA 0.113 4.752 4.640 -0.002 0.000 0.233 65 D C 0.292 176.576 176.300 -0.026 0.000 1.160 65 D CA -0.133 53.815 54.000 -0.088 0.000 1.003 65 D CB 1.104 41.874 40.800 -0.049 0.000 1.064 65 D HN 0.335 nan 8.370 nan 0.000 0.503 66 K N -0.563 119.836 120.400 -0.001 0.000 2.256 66 K HA 0.066 4.385 4.320 -0.002 0.000 0.130 66 K C -1.048 175.635 176.600 0.138 0.000 2.157 66 K CA -0.241 56.112 56.287 0.109 0.000 1.240 66 K CB 0.206 32.860 32.500 0.256 0.000 2.378 66 K HN 0.069 nan 8.250 nan 0.000 0.491 67 F N 1.814 121.673 119.950 -0.151 0.000 2.495 67 F HA 0.542 5.068 4.527 -0.002 0.000 0.327 67 F C -0.366 175.370 175.800 -0.107 0.000 1.103 67 F CA -0.798 57.140 58.000 -0.103 0.000 0.949 67 F CB 1.611 40.601 39.000 -0.016 0.000 1.142 67 F HN -0.109 nan 8.300 nan 0.000 0.457 68 I N 4.983 125.610 120.570 0.094 0.000 2.418 68 I HA 0.407 4.576 4.170 -0.002 0.000 0.287 68 I C -0.662 175.588 176.117 0.222 0.000 1.008 68 I CA -0.448 60.954 61.300 0.170 0.000 1.104 68 I CB 1.601 39.631 38.000 0.050 0.000 1.264 68 I HN 0.385 nan 8.210 nan 0.000 0.438 69 I N 5.739 126.522 120.570 0.354 0.000 2.392 69 I HA 0.434 4.603 4.170 -0.002 0.000 0.295 69 I C 0.225 176.475 176.117 0.223 0.000 0.985 69 I CA 0.041 61.495 61.300 0.256 0.000 1.221 69 I CB 1.689 39.805 38.000 0.193 0.000 1.366 69 I HN 0.673 nan 8.210 nan 0.000 0.467 70 S N 6.193 122.055 115.700 0.270 0.000 2.671 70 S HA 0.832 5.301 4.470 -0.002 0.000 0.277 70 S C -0.892 173.906 174.600 0.330 0.000 1.165 70 S CA -1.068 57.283 58.200 0.252 0.000 0.822 70 S CB 2.593 65.924 63.200 0.219 0.000 1.150 70 S HN 0.778 nan 8.310 nan 0.000 0.479 71 R N -0.190 120.479 120.500 0.282 0.000 2.707 71 R HA 0.698 5.037 4.340 -0.002 0.000 0.272 71 R C -2.322 174.142 176.300 0.273 0.000 1.011 71 R CA -0.700 55.558 56.100 0.263 0.000 0.893 71 R CB 1.494 31.915 30.300 0.202 0.000 1.233 71 R HN 0.579 nan 8.270 nan 0.000 0.464 72 D N 1.128 121.680 120.400 0.254 0.000 2.420 72 D HA 0.231 4.870 4.640 -0.002 0.000 0.255 72 D C -0.321 176.055 176.300 0.126 0.000 1.185 72 D CA -0.560 53.561 54.000 0.203 0.000 0.904 72 D CB 1.140 42.107 40.800 0.279 0.000 1.102 72 D HN 0.533 nan 8.370 nan 0.000 0.534 73 N N 2.014 120.812 118.700 0.164 0.000 2.289 73 N HA -0.110 4.629 4.740 -0.002 0.000 0.184 73 N C 1.564 177.110 175.510 0.061 0.000 1.016 73 N CA 1.072 54.239 53.050 0.195 0.000 0.872 73 N CB 0.043 38.629 38.487 0.166 0.000 0.973 73 N HN 0.527 nan 8.380 nan 0.000 0.433 74 A N 0.441 123.278 122.820 0.029 0.000 2.066 74 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 74 A C 1.733 179.289 177.584 -0.046 0.000 1.157 74 A CA 1.039 53.073 52.037 -0.005 0.000 0.670 74 A CB -0.011 18.992 19.000 0.006 0.000 0.804 74 A HN 0.166 nan 8.150 nan 0.000 0.453 75 K N -0.152 120.208 120.400 -0.067 0.000 2.399 75 K HA 0.095 4.414 4.320 -0.002 0.000 0.204 75 K C -0.450 175.980 176.600 -0.283 0.000 1.023 75 K CA -0.255 55.961 56.287 -0.118 0.000 1.127 75 K CB 0.250 32.727 32.500 -0.038 0.000 0.856 75 K HN 0.339 nan 8.250 nan 0.000 0.514 76 N N 1.682 120.129 118.700 -0.421 0.000 2.707 76 N HA -0.157 4.582 4.740 -0.002 0.000 0.253 76 N C -1.188 173.578 175.510 -1.240 0.000 0.998 76 N CA 0.976 53.428 53.050 -0.997 0.000 0.751 76 N CB -0.984 37.066 38.487 -0.728 0.000 0.920 76 N HN 0.066 nan 8.380 nan 0.000 0.539 77 S N -0.005 115.174 115.700 -0.869 0.000 2.536 77 S HA 0.687 5.156 4.470 -0.002 0.000 0.287 77 S C -0.384 173.926 174.600 -0.483 0.000 1.101 77 S CA -0.776 57.041 58.200 -0.639 0.000 0.950 77 S CB 2.722 65.620 63.200 -0.504 0.000 1.056 77 S HN 0.298 nan 8.310 nan 0.000 0.481 78 L N 2.882 123.850 121.223 -0.424 0.000 2.346 78 L HA 0.744 5.083 4.340 -0.002 0.000 0.274 78 L C -1.983 174.739 176.870 -0.247 0.000 1.007 78 L CA -0.295 54.447 54.840 -0.163 0.000 0.818 78 L CB 0.961 43.033 42.059 0.021 0.000 1.284 78 L HN 0.658 nan 8.230 nan 0.000 0.424 79 Y N 4.394 124.945 120.300 0.418 0.000 2.499 79 Y HA 0.722 5.271 4.550 -0.002 0.000 0.347 79 Y C -0.955 175.081 175.900 0.227 0.000 0.987 79 Y CA -0.940 57.348 58.100 0.315 0.000 1.044 79 Y CB 2.005 40.543 38.460 0.130 0.000 1.245 79 Y HN 0.511 nan 8.280 nan 0.000 0.461 80 L N 2.626 123.832 121.223 -0.029 0.000 2.441 80 L HA 0.508 4.847 4.340 -0.002 0.000 0.270 80 L C -1.051 175.593 176.870 -0.377 0.000 0.973 80 L CA -0.456 54.102 54.840 -0.470 0.000 0.842 80 L CB 1.738 42.916 42.059 -1.469 0.000 1.239 80 L HN 0.745 nan 8.230 nan 0.000 0.406 81 Q N 3.751 123.395 119.800 -0.260 0.000 2.214 81 Q HA 0.863 5.202 4.340 -0.002 0.000 0.251 81 Q C -1.693 174.035 176.000 -0.455 0.000 0.936 81 Q CA -0.634 54.996 55.803 -0.288 0.000 0.894 81 Q CB 1.550 30.188 28.738 -0.167 0.000 1.252 81 Q HN 0.770 nan 8.270 nan 0.000 0.448 82 L N 2.172 123.383 121.223 -0.020 0.000 2.666 82 L HA 0.479 4.817 4.340 -0.002 0.000 0.259 82 L C -1.114 175.774 176.870 0.030 0.000 0.919 82 L CA -0.493 54.346 54.840 -0.001 0.000 0.927 82 L CB 2.080 44.119 42.059 -0.032 0.000 1.423 82 L HN 0.652 nan 8.230 nan 0.000 0.426 83 R N 0.105 120.641 120.500 0.059 0.000 2.919 83 R HA 0.422 4.760 4.340 -0.002 0.000 0.260 83 R C 0.923 177.273 176.300 0.084 0.000 1.067 83 R CA -0.209 55.930 56.100 0.066 0.000 1.003 83 R CB 1.939 32.279 30.300 0.067 0.000 1.192 83 R HN 0.717 nan 8.270 nan 0.000 0.488 84 S N 0.190 115.939 115.700 0.082 0.000 2.400 84 S HA -0.173 4.296 4.470 -0.002 0.000 0.232 84 S C 1.162 175.825 174.600 0.105 0.000 1.025 84 S CA 1.438 59.696 58.200 0.096 0.000 0.993 84 S CB -0.148 63.105 63.200 0.089 0.000 0.808 84 S HN 0.636 nan 8.310 nan 0.000 0.478 85 E N 1.070 121.329 120.200 0.098 0.000 2.265 85 E HA -0.116 4.232 4.350 -0.002 0.000 0.196 85 E C 1.090 177.770 176.600 0.134 0.000 0.996 85 E CA 1.165 57.626 56.400 0.102 0.000 0.832 85 E CB -0.150 29.602 29.700 0.087 0.000 0.756 85 E HN 0.670 nan 8.360 nan 0.000 0.491 86 D N 0.417 120.917 120.400 0.166 0.000 2.355 86 D HA 0.001 4.640 4.640 -0.002 0.000 0.218 86 D C 0.066 176.531 176.300 0.276 0.000 1.004 86 D CA 0.295 54.450 54.000 0.257 0.000 0.880 86 D CB 0.202 41.154 40.800 0.253 0.000 0.911 86 D HN -0.072 nan 8.370 nan 0.000 0.528 87 S N 0.720 116.532 115.700 0.187 0.000 2.515 87 S HA 0.414 4.883 4.470 -0.002 0.000 0.285 87 S C 0.309 175.004 174.600 0.157 0.000 1.265 87 S CA -0.266 58.038 58.200 0.174 0.000 1.079 87 S CB 0.979 64.261 63.200 0.136 0.000 0.877 87 S HN 0.352 nan 8.310 nan 0.000 0.493 88 A N 3.279 126.210 122.820 0.185 0.000 2.515 88 A HA 0.568 4.887 4.320 -0.002 0.000 0.292 88 A C -1.533 176.073 177.584 0.037 0.000 1.065 88 A CA -0.854 51.204 52.037 0.034 0.000 0.641 88 A CB 0.575 19.469 19.000 -0.177 0.000 1.306 88 A HN 0.615 nan 8.150 nan 0.000 0.441 89 L N 1.100 122.260 121.223 -0.106 0.000 2.290 89 L HA 0.433 4.772 4.340 -0.002 0.000 0.284 89 L C -1.292 175.320 176.870 -0.431 0.000 1.078 89 L CA -0.208 54.505 54.840 -0.212 0.000 0.815 89 L CB 0.605 42.471 42.059 -0.322 0.000 1.162 89 L HN 0.680 nan 8.230 nan 0.000 0.435 90 Y N 2.997 123.150 120.300 -0.244 0.000 2.331 90 Y HA 0.379 4.928 4.550 -0.002 0.000 0.338 90 Y C -0.625 175.286 175.900 0.019 0.000 0.976 90 Y CA -0.492 57.599 58.100 -0.015 0.000 1.137 90 Y CB 0.926 39.450 38.460 0.106 0.000 1.172 90 Y HN 0.296 nan 8.280 nan 0.000 0.478 91 Y N 1.526 122.101 120.300 0.459 0.000 2.341 91 Y HA 0.380 4.929 4.550 -0.002 0.000 0.337 91 Y C 0.108 176.063 175.900 0.092 0.000 1.014 91 Y CA -1.102 57.188 58.100 0.317 0.000 1.111 91 Y CB 1.171 39.841 38.460 0.351 0.000 1.194 91 Y HN 0.573 nan 8.280 nan 0.000 0.462 92 c N 4.981 123.573 118.600 -0.012 0.000 2.566 92 c HA 0.698 5.266 4.570 -0.002 0.000 0.393 92 c C -0.250 173.648 174.090 -0.320 0.000 1.309 92 c CA -0.298 55.725 56.329 -0.509 0.000 1.801 92 c CB -1.652 40.620 42.510 -0.396 0.000 2.493 92 c HN 0.628 nan 8.230 nan 0.000 0.575 93 V N 7.330 126.969 119.914 -0.457 0.000 2.638 93 V HA 0.497 4.616 4.120 -0.002 0.000 0.306 93 V C -0.138 175.751 176.094 -0.341 0.000 1.052 93 V CA -0.723 61.252 62.300 -0.541 0.000 0.885 93 V CB 1.813 33.049 31.823 -0.978 0.000 0.999 93 V HN 0.870 nan 8.190 nan 0.000 0.424 94 R N 3.828 124.170 120.500 -0.262 0.000 2.308 94 R HA 0.634 4.973 4.340 -0.002 0.000 0.305 94 R C -1.100 175.143 176.300 -0.095 0.000 1.053 94 R CA -0.385 55.614 56.100 -0.167 0.000 0.957 94 R CB 1.125 31.232 30.300 -0.323 0.000 1.022 94 R HN 0.615 nan 8.270 nan 0.000 0.461 95 L N 3.878 125.131 121.223 0.049 0.000 2.265 95 L HA 0.357 4.696 4.340 -0.002 0.000 0.289 95 L C -1.181 175.836 176.870 0.244 0.000 1.033 95 L CA -0.247 54.675 54.840 0.136 0.000 0.814 95 L CB 1.412 43.607 42.059 0.227 0.000 1.203 95 L HN 0.753 nan 8.230 nan 0.000 0.423 96 D N 3.886 124.397 120.400 0.185 0.000 2.313 96 D HA 0.273 4.912 4.640 -0.002 0.000 0.239 96 D C -0.941 175.468 176.300 0.182 0.000 1.142 96 D CA 0.128 54.274 54.000 0.244 0.000 0.847 96 D CB 0.478 41.384 40.800 0.176 0.000 1.082 96 D HN 0.303 nan 8.370 nan 0.000 0.480 97 F N 1.980 121.911 119.950 -0.031 0.000 2.450 97 F HA 0.438 4.964 4.527 -0.002 0.000 0.328 97 F C 0.063 175.816 175.800 -0.079 0.000 1.068 97 F CA -0.662 57.256 58.000 -0.136 0.000 1.007 97 F CB 1.704 40.569 39.000 -0.225 0.000 1.251 97 F HN 0.262 nan 8.300 nan 0.000 0.492 98 D N 1.386 121.768 120.400 -0.030 0.000 2.914 98 D HA 0.093 4.732 4.640 -0.002 0.000 0.236 98 D C -0.842 175.424 176.300 -0.057 0.000 1.405 98 D CA -0.075 53.923 54.000 -0.004 0.000 0.900 98 D CB 0.427 41.218 40.800 -0.014 0.000 1.518 98 D HN 0.176 nan 8.370 nan 0.000 0.548 99 V N 3.102 123.014 119.914 -0.004 0.000 2.320 99 V HA -0.125 3.994 4.120 -0.002 0.000 0.238 99 V C 0.451 176.521 176.094 -0.041 0.000 1.570 99 V CA 1.258 63.542 62.300 -0.026 0.000 1.538 99 V CB -1.285 30.563 31.823 0.042 0.000 1.296 99 V HN 0.470 nan 8.190 nan 0.000 0.442 100 L N 2.006 123.262 121.223 0.054 0.000 2.335 100 L HA 0.374 4.713 4.340 -0.002 0.000 0.268 100 L C 0.927 177.893 176.870 0.160 0.000 1.037 100 L CA -0.478 54.396 54.840 0.057 0.000 0.895 100 L CB 1.288 43.415 42.059 0.113 0.000 1.266 100 L HN 0.360 nan 8.230 nan 0.000 0.439 101 D N 0.919 121.335 120.400 0.026 0.000 2.338 101 D HA -0.067 4.572 4.640 -0.002 0.000 0.224 101 D C 0.076 176.248 176.300 -0.213 0.000 0.967 101 D CA 0.788 54.744 54.000 -0.073 0.000 0.896 101 D CB 0.133 40.855 40.800 -0.130 0.000 1.028 101 D HN 0.164 nan 8.370 nan 0.000 0.493 102 Y N -0.857 119.444 120.300 0.001 0.000 2.364 102 Y HA 0.444 4.993 4.550 -0.002 0.000 0.340 102 Y C -0.789 175.141 175.900 0.050 0.000 0.975 102 Y CA -1.072 57.048 58.100 0.033 0.000 1.089 102 Y CB 1.446 39.807 38.460 -0.165 0.000 1.192 102 Y HN -0.188 nan 8.280 nan 0.000 0.454 103 W N 1.508 122.837 121.300 0.049 0.000 2.632 103 W HA 0.644 5.303 4.660 -0.002 0.000 0.328 103 W C 0.318 176.887 176.519 0.085 0.000 1.044 103 W CA -1.286 56.075 57.345 0.026 0.000 1.225 103 W CB 1.631 31.050 29.460 -0.068 0.000 1.396 103 W HN 0.696 nan 8.180 nan 0.000 0.499 104 G N 1.220 110.189 108.800 0.281 0.000 2.594 104 G HA2 0.054 4.013 3.960 -0.002 0.000 0.243 104 G HA3 0.054 4.013 3.960 -0.002 0.000 0.243 104 G C 0.405 175.544 174.900 0.398 0.000 1.229 104 G CA -0.343 44.916 45.100 0.266 0.000 0.843 104 G HN 0.661 nan 8.290 nan 0.000 0.578 105 Q N 0.024 120.004 119.800 0.300 0.000 2.297 105 Q HA 0.178 4.517 4.340 -0.002 0.000 0.204 105 Q C 1.356 177.575 176.000 0.365 0.000 0.962 105 Q CA 0.858 56.852 55.803 0.317 0.000 0.879 105 Q CB -0.000 28.851 28.738 0.189 0.000 0.947 105 Q HN 1.055 nan 8.270 nan 0.000 0.462 106 G N 0.150 109.113 108.800 0.272 0.000 2.663 106 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.686 106 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.686 106 G C -0.815 174.119 174.900 0.057 0.000 1.246 106 G CA -0.318 44.827 45.100 0.076 0.000 0.795 106 G HN 0.052 nan 8.290 nan 0.000 0.627 107 T N -0.374 114.221 114.554 0.068 0.000 2.841 107 T HA 0.688 5.037 4.350 -0.002 0.000 0.283 107 T C 0.362 175.101 174.700 0.064 0.000 1.000 107 T CA 0.558 62.698 62.100 0.067 0.000 0.977 107 T CB 1.524 70.444 68.868 0.088 0.000 0.979 107 T HN 1.405 nan 8.240 nan 0.000 0.446 108 S N 2.660 118.377 115.700 0.028 0.000 2.545 108 S HA 0.647 5.115 4.470 -0.002 0.000 0.275 108 S C -0.687 173.931 174.600 0.031 0.000 1.299 108 S CA -0.517 57.702 58.200 0.031 0.000 1.048 108 S CB 0.292 63.484 63.200 -0.014 0.000 0.938 108 S HN 0.592 nan 8.310 nan 0.000 0.496 109 V N 4.555 124.521 119.914 0.086 0.000 2.577 109 V HA 0.486 4.605 4.120 -0.002 0.000 0.303 109 V C -0.311 175.817 176.094 0.057 0.000 1.042 109 V CA -0.710 61.614 62.300 0.041 0.000 0.872 109 V CB 2.041 33.875 31.823 0.018 0.000 0.998 109 V HN 0.900 nan 8.190 nan 0.000 0.423 110 T N 3.929 118.489 114.554 0.009 0.000 2.812 110 T HA 0.538 4.887 4.350 -0.002 0.000 0.282 110 T C -0.465 174.270 174.700 0.058 0.000 0.990 110 T CA -0.419 61.700 62.100 0.031 0.000 0.960 110 T CB 1.779 70.615 68.868 -0.053 0.000 0.948 110 T HN 0.325 nan 8.240 nan 0.000 0.438 111 V N 3.321 123.292 119.914 0.095 0.000 2.350 111 V HA 0.759 4.878 4.120 -0.002 0.000 0.276 111 V C 0.040 176.216 176.094 0.138 0.000 1.028 111 V CA -0.164 62.191 62.300 0.092 0.000 0.860 111 V CB 1.143 33.012 31.823 0.076 0.000 0.990 111 V HN 0.950 nan 8.190 nan 0.000 0.453 112 S N 2.705 118.495 115.700 0.149 0.000 2.578 112 S HA 0.252 4.721 4.470 -0.002 0.000 0.285 112 S C 0.600 175.283 174.600 0.138 0.000 1.126 112 S CA 0.062 58.370 58.200 0.180 0.000 0.878 112 S CB 1.886 65.303 63.200 0.361 0.000 1.091 112 S HN 0.876 nan 8.310 nan 0.000 0.450 113 S N 2.319 118.069 115.700 0.083 0.000 2.603 113 S HA 0.416 4.885 4.470 -0.002 0.000 0.220 113 S C 0.926 175.555 174.600 0.049 0.000 0.967 113 S CA 0.251 58.484 58.200 0.057 0.000 0.920 113 S CB -0.218 62.999 63.200 0.028 0.000 0.773 113 S HN 1.167 nan 8.310 nan 0.000 0.529 114 A N 2.433 125.278 122.820 0.041 0.000 2.445 114 A HA 0.547 4.866 4.320 -0.002 0.000 0.242 114 A C 0.715 178.362 177.584 0.105 0.000 1.075 114 A CA -0.250 51.763 52.037 -0.041 0.000 0.777 114 A CB 0.083 18.864 19.000 -0.365 0.000 1.013 114 A HN 0.604 nan 8.150 nan 0.000 0.493 115 S N 0.944 116.687 115.700 0.072 0.000 2.672 115 S HA 0.559 5.028 4.470 -0.002 0.000 0.276 115 S C 0.245 175.007 174.600 0.270 0.000 1.207 115 S CA -0.504 57.785 58.200 0.147 0.000 1.002 115 S CB 0.778 64.028 63.200 0.084 0.000 0.998 115 S HN 0.730 nan 8.310 nan 0.000 0.542 116 T N 1.959 116.667 114.554 0.256 0.000 2.926 116 T HA 0.278 4.627 4.350 -0.002 0.000 0.307 116 T C -0.070 174.794 174.700 0.273 0.000 1.059 116 T CA -0.089 62.194 62.100 0.305 0.000 1.122 116 T CB 0.093 69.075 68.868 0.190 0.000 0.972 116 T HN 0.598 nan 8.240 nan 0.000 0.545 117 K N 1.033 121.636 120.400 0.339 0.000 2.535 117 K HA 0.493 4.812 4.320 -0.002 0.000 0.250 117 K C 0.003 176.734 176.600 0.218 0.000 0.948 117 K CA -0.631 55.798 56.287 0.235 0.000 0.796 117 K CB 1.621 34.237 32.500 0.194 0.000 1.216 117 K HN 0.799 nan 8.250 nan 0.000 0.432 118 G N 3.784 112.678 108.800 0.157 0.000 2.503 118 G HA2 0.325 4.284 3.960 -0.002 0.000 0.257 118 G HA3 0.325 4.284 3.960 -0.002 0.000 0.257 118 G C -2.429 172.471 174.900 0.001 0.000 1.214 118 G CA -0.878 44.275 45.100 0.087 0.000 0.839 118 G HN 0.376 nan 8.290 nan 0.000 0.559 119 P HA 0.274 nan 4.420 nan 0.000 0.281 119 P C -0.361 176.866 177.300 -0.121 0.000 1.249 119 P CA -0.432 62.630 63.100 -0.064 0.000 0.810 119 P CB 1.547 33.149 31.700 -0.163 0.000 1.008 120 S N 0.306 115.902 115.700 -0.174 0.000 2.585 120 S HA 0.395 4.864 4.470 -0.002 0.000 0.277 120 S C -0.044 174.183 174.600 -0.622 0.000 1.241 120 S CA -0.561 57.384 58.200 -0.426 0.000 1.041 120 S CB 0.678 63.573 63.200 -0.507 0.000 0.987 120 S HN 0.222 nan 8.310 nan 0.000 0.512 121 V N 3.929 123.425 119.914 -0.698 0.000 2.407 121 V HA 0.505 4.624 4.120 -0.002 0.000 0.291 121 V C -1.261 174.539 176.094 -0.489 0.000 1.018 121 V CA -0.557 61.456 62.300 -0.477 0.000 0.842 121 V CB 0.477 32.151 31.823 -0.248 0.000 0.996 121 V HN 0.711 nan 8.190 nan 0.000 0.426 122 F N 6.123 126.092 119.950 0.032 0.000 2.495 122 F HA 0.638 5.164 4.527 -0.002 0.000 0.327 122 F C -2.133 173.702 175.800 0.058 0.000 1.103 122 F CA -3.036 54.988 58.000 0.041 0.000 0.949 122 F CB 2.021 41.046 39.000 0.042 0.000 1.142 122 F HN 0.275 nan 8.300 nan 0.000 0.457 123 P HA 0.206 nan 4.420 nan 0.000 0.275 123 P C -0.829 176.577 177.300 0.177 0.000 1.227 123 P CA -0.120 63.098 63.100 0.197 0.000 0.781 123 P CB 1.188 32.986 31.700 0.163 0.000 0.906 124 L N 2.275 123.600 121.223 0.171 0.000 2.321 124 L HA 0.428 4.767 4.340 -0.002 0.000 0.272 124 L C 0.877 177.801 176.870 0.091 0.000 1.050 124 L CA -0.855 54.058 54.840 0.121 0.000 0.893 124 L CB 0.580 42.715 42.059 0.126 0.000 1.272 124 L HN 0.357 nan 8.230 nan 0.000 0.435 125 A N 5.186 128.050 122.820 0.073 0.000 2.488 125 A HA 0.528 4.847 4.320 -0.002 0.000 0.249 125 A C -2.067 175.530 177.584 0.022 0.000 1.083 125 A CA -0.786 51.284 52.037 0.055 0.000 0.768 125 A CB -0.314 18.719 19.000 0.055 0.000 1.017 125 A HN 0.387 nan 8.150 nan 0.000 0.496 126 P HA 0.375 nan 4.420 nan 0.000 0.279 126 P C -0.547 176.750 177.300 -0.003 0.000 1.252 126 P CA -0.354 62.731 63.100 -0.025 0.000 0.811 126 P CB 1.543 33.198 31.700 -0.074 0.000 1.035 127 S N -0.333 115.363 115.700 -0.007 0.000 2.557 127 S HA 0.242 4.710 4.470 -0.002 0.000 0.291 127 S C 1.262 175.862 174.600 -0.001 0.000 1.116 127 S CA -0.388 57.813 58.200 0.002 0.000 0.992 127 S CB 1.101 64.303 63.200 0.004 0.000 1.028 127 S HN 0.427 nan 8.310 nan 0.000 0.484 128 S N 3.451 119.155 115.700 0.007 0.000 2.420 128 S HA -0.110 4.359 4.470 -0.002 0.000 0.237 128 S C 1.338 175.940 174.600 0.004 0.000 1.023 128 S CA 1.630 59.834 58.200 0.007 0.000 0.991 128 S CB -0.313 62.895 63.200 0.013 0.000 0.792 128 S HN 0.783 nan 8.310 nan 0.000 0.488 129 K N 0.363 120.766 120.400 0.004 0.000 2.426 129 K HA 0.230 4.549 4.320 -0.002 0.000 0.193 129 K C 0.529 177.129 176.600 -0.000 0.000 1.028 129 K CA 0.003 56.292 56.287 0.002 0.000 1.047 129 K CB 0.334 32.836 32.500 0.003 0.000 0.821 129 K HN 0.162 nan 8.250 nan 0.000 0.513 134 S N 0.025 115.721 115.700 -0.006 0.000 2.546 134 S HA 0.659 5.128 4.470 -0.002 0.000 0.272 134 S C 0.901 175.501 174.600 -0.001 0.000 1.140 134 S CA 0.600 58.798 58.200 -0.002 0.000 0.920 134 S CB 0.905 64.104 63.200 -0.001 0.000 1.083 134 S HN 2.615 nan 8.310 nan 0.000 0.476 135 G N 2.557 111.358 108.800 0.000 0.000 2.366 135 G HA2 0.007 3.966 3.960 -0.002 0.000 0.299 135 G HA3 0.007 3.966 3.960 -0.002 0.000 0.299 135 G C 1.280 176.180 174.900 -0.000 0.000 1.020 135 G CA 0.868 45.969 45.100 0.002 0.000 1.026 135 G HN 2.224 nan 8.290 nan 0.000 0.512 136 G N -1.830 106.969 108.800 -0.002 0.000 2.187 136 G HA2 0.109 4.068 3.960 -0.002 0.000 0.261 136 G HA3 0.109 4.068 3.960 -0.002 0.000 0.261 136 G C 0.686 175.582 174.900 -0.007 0.000 1.000 136 G CA 1.649 46.748 45.100 -0.003 0.000 0.718 136 G HN 2.670 nan 8.290 nan 0.000 0.519 137 T N -3.121 111.427 114.554 -0.010 0.000 2.906 137 T HA 0.881 5.230 4.350 -0.002 0.000 0.295 137 T C -0.252 174.432 174.700 -0.027 0.000 1.075 137 T CA 0.168 62.257 62.100 -0.019 0.000 1.005 137 T CB 2.437 71.293 68.868 -0.020 0.000 1.136 137 T HN 1.692 nan 8.240 nan 0.000 0.498 138 A N 0.873 123.666 122.820 -0.045 0.000 2.337 138 A HA 0.912 5.231 4.320 -0.002 0.000 0.329 138 A C 0.026 177.553 177.584 -0.095 0.000 1.146 138 A CA -0.798 51.203 52.037 -0.061 0.000 0.800 138 A CB 0.811 19.773 19.000 -0.064 0.000 1.220 138 A HN 1.519 nan 8.150 nan 0.000 0.472 139 A N 1.487 124.256 122.820 -0.086 0.000 2.337 139 A HA 0.802 5.121 4.320 -0.002 0.000 0.329 139 A C -0.617 176.892 177.584 -0.126 0.000 1.146 139 A CA -0.450 51.528 52.037 -0.099 0.000 0.800 139 A CB 0.564 19.542 19.000 -0.037 0.000 1.220 139 A HN 1.949 nan 8.150 nan 0.000 0.472 140 L N -0.467 120.643 121.223 -0.188 0.000 2.479 140 L HA 1.083 5.421 4.340 -0.002 0.000 0.255 140 L C -0.061 176.745 176.870 -0.107 0.000 1.026 140 L CA -0.073 54.675 54.840 -0.153 0.000 0.842 140 L CB 1.616 43.516 42.059 -0.264 0.000 1.444 140 L HN 1.296 nan 8.230 nan 0.000 0.409 141 G N -1.066 107.798 108.800 0.106 0.000 2.489 141 G HA2 0.571 4.530 3.960 -0.002 0.000 0.305 141 G HA3 0.571 4.530 3.960 -0.002 0.000 0.305 141 G C -2.025 173.144 174.900 0.448 0.000 1.311 141 G CA -0.427 44.882 45.100 0.348 0.000 0.813 141 G HN 0.814 nan 8.290 nan 0.000 0.480 142 c N -0.379 118.476 118.600 0.425 0.000 2.482 142 c HA 0.684 5.253 4.570 -0.002 0.000 0.317 142 c C -0.457 173.754 174.090 0.202 0.000 1.197 142 c CA -0.570 55.900 56.329 0.235 0.000 1.432 142 c CB 0.778 43.323 42.510 0.059 0.000 2.062 142 c HN 0.741 nan 8.230 nan 0.000 0.471 143 L N 4.553 125.890 121.223 0.190 0.000 2.257 143 L HA 0.581 4.920 4.340 -0.002 0.000 0.290 143 L C -0.424 176.520 176.870 0.124 0.000 1.044 143 L CA 0.255 55.212 54.840 0.195 0.000 0.810 143 L CB 0.946 43.165 42.059 0.267 0.000 1.193 143 L HN 0.532 nan 8.230 nan 0.000 0.425 144 V N 6.193 126.173 119.914 0.109 0.000 2.304 144 V HA 0.404 4.523 4.120 -0.002 0.000 0.269 144 V C 0.136 176.337 176.094 0.178 0.000 1.036 144 V CA -0.569 61.761 62.300 0.051 0.000 0.840 144 V CB 0.664 32.482 31.823 -0.008 0.000 1.036 144 V HN 0.732 nan 8.190 nan 0.000 0.466 145 K N 3.271 123.745 120.400 0.124 0.000 2.316 145 K HA 0.456 4.775 4.320 -0.002 0.000 0.251 145 K C -0.918 175.787 176.600 0.175 0.000 0.934 145 K CA -0.541 55.860 56.287 0.191 0.000 0.802 145 K CB 1.276 33.920 32.500 0.240 0.000 1.171 145 K HN 0.574 nan 8.250 nan 0.000 0.426 146 D N 2.175 122.663 120.400 0.147 0.000 2.778 146 D HA -0.198 4.441 4.640 -0.002 0.000 0.246 146 D C -1.317 175.061 176.300 0.131 0.000 1.107 146 D CA 1.230 55.283 54.000 0.088 0.000 0.732 146 D CB -1.445 39.407 40.800 0.087 0.000 1.055 146 D HN 0.512 nan 8.370 nan 0.000 0.429 147 Y N -1.452 118.883 120.300 0.057 0.000 2.598 147 Y HA 0.823 5.372 4.550 -0.001 0.000 0.340 147 Y C -0.967 175.087 175.900 0.257 0.000 1.038 147 Y CA -1.747 56.350 58.100 -0.005 0.000 1.100 147 Y CB 1.590 39.854 38.460 -0.326 0.000 1.281 147 Y HN -0.028 nan 8.280 nan 0.000 0.488 148 F N 3.303 123.387 119.950 0.223 0.000 2.654 148 F HA 0.643 5.170 4.527 -0.000 0.000 0.314 148 F C -3.039 172.996 175.800 0.393 0.000 1.116 148 F CA -2.120 56.055 58.000 0.292 0.000 1.017 148 F CB 2.331 41.437 39.000 0.177 0.000 1.285 148 F HN 0.451 nan 8.300 nan 0.000 0.448 149 P HA 0.245 nan 4.420 nan 0.000 0.310 149 P C -0.912 176.343 177.300 -0.074 0.000 1.309 149 P CA -0.274 62.359 63.100 -0.778 0.000 0.769 149 P CB 1.045 32.207 31.700 -0.897 0.000 1.327 150 E N 0.095 120.122 120.200 -0.289 0.000 2.409 150 E HA 0.157 4.506 4.350 -0.002 0.000 0.257 150 E C -1.815 174.751 176.600 -0.056 0.000 1.150 150 E CA -0.761 55.554 56.400 -0.142 0.000 0.942 150 E CB -0.472 29.016 29.700 -0.353 0.000 0.979 150 E HN 0.426 nan 8.360 nan 0.000 0.447 151 P HA 0.253 nan 4.420 nan 0.000 0.288 151 P C -0.910 176.413 177.300 0.039 0.000 1.297 151 P CA -0.625 62.488 63.100 0.021 0.000 0.864 151 P CB 1.103 32.797 31.700 -0.010 0.000 1.237 152 V N -2.982 116.886 119.914 -0.076 0.000 2.715 152 V HA 0.817 4.936 4.120 -0.002 0.000 0.310 152 V C -0.063 175.976 176.094 -0.092 0.000 1.054 152 V CA -0.674 61.530 62.300 -0.161 0.000 0.928 152 V CB 1.001 32.549 31.823 -0.459 0.000 1.007 152 V HN 0.744 nan 8.190 nan 0.000 0.437 153 T N 1.132 115.639 114.554 -0.078 0.000 2.824 153 T HA 0.841 5.190 4.350 -0.002 0.000 0.280 153 T C -0.330 174.320 174.700 -0.082 0.000 0.995 153 T CA -0.554 61.513 62.100 -0.056 0.000 1.009 153 T CB 1.519 70.363 68.868 -0.039 0.000 0.955 153 T HN 0.816 nan 8.240 nan 0.000 0.452 163 S N -0.142 115.580 115.700 0.036 0.000 3.533 163 S HA -0.184 4.285 4.470 -0.002 0.000 0.347 163 S C 1.341 175.960 174.600 0.031 0.000 1.101 163 S CA 1.892 60.101 58.200 0.016 0.000 1.009 163 S CB -1.256 61.950 63.200 0.009 0.000 0.916 163 S HN 1.131 nan 8.310 nan 0.000 0.496 164 G N -0.589 108.246 108.800 0.057 0.000 2.217 164 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.246 164 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.246 164 G C 0.926 175.866 174.900 0.066 0.000 0.990 164 G CA 0.900 46.037 45.100 0.061 0.000 0.627 164 G HN 1.651 nan 8.290 nan 0.000 0.522 165 A N -0.806 122.053 122.820 0.066 0.000 2.019 165 A HA 0.466 4.785 4.320 -0.002 0.000 0.219 165 A C 1.279 178.903 177.584 0.066 0.000 1.164 165 A CA 1.770 53.839 52.037 0.054 0.000 0.644 165 A CB -0.005 19.021 19.000 0.044 0.000 0.805 165 A HN 1.342 nan 8.150 nan 0.000 0.449 166 L N 0.805 122.092 121.223 0.108 0.000 2.276 166 L HA 0.473 4.812 4.340 -0.002 0.000 0.286 166 L C 0.872 177.794 176.870 0.087 0.000 1.024 166 L CA 0.865 55.766 54.840 0.103 0.000 0.826 166 L CB 1.359 43.515 42.059 0.161 0.000 1.211 166 L HN 0.300 nan 8.230 nan 0.000 0.422 167 T N -1.230 113.341 114.554 0.028 0.000 3.057 167 T HA 0.202 4.551 4.350 -0.002 0.000 0.254 167 T C 0.791 175.456 174.700 -0.059 0.000 0.965 167 T CA 0.067 62.167 62.100 0.001 0.000 0.978 167 T CB -0.173 68.700 68.868 0.009 0.000 1.169 167 T HN 0.404 nan 8.240 nan 0.000 0.489 168 S N 1.637 117.303 115.700 -0.056 0.000 2.546 168 S HA 0.489 4.958 4.470 -0.002 0.000 0.290 168 S C 1.035 175.550 174.600 -0.140 0.000 1.290 168 S CA 0.718 58.867 58.200 -0.084 0.000 1.069 168 S CB -0.427 62.741 63.200 -0.053 0.000 0.846 168 S HN 1.219 nan 8.310 nan 0.000 0.495 172 H N 1.748 120.753 119.070 -0.108 0.000 2.823 172 H HA 0.487 5.042 4.556 -0.002 0.000 0.332 172 H C -0.642 174.554 175.328 -0.220 0.000 0.980 172 H CA -0.421 55.477 56.048 -0.249 0.000 1.286 172 H CB 2.274 31.768 29.762 -0.446 0.000 1.541 172 H HN 0.587 nan 8.280 nan 0.000 0.521 173 T N 4.862 119.389 114.554 -0.046 0.000 2.733 173 T HA 0.269 4.618 4.350 -0.002 0.000 0.294 173 T C 0.440 175.079 174.700 -0.102 0.000 0.956 173 T CA -0.423 61.700 62.100 0.038 0.000 0.987 173 T CB 0.007 68.936 68.868 0.101 0.000 0.920 173 T HN 0.170 nan 8.240 nan 0.000 0.470 174 F N 3.834 123.869 119.950 0.140 0.000 2.410 174 F HA 0.345 4.872 4.527 -0.002 0.000 0.334 174 F C -1.529 174.335 175.800 0.106 0.000 1.134 174 F CA -2.301 55.764 58.000 0.108 0.000 1.227 174 F CB -0.059 38.999 39.000 0.097 0.000 1.194 174 F HN 0.349 nan 8.300 nan 0.000 0.571 175 P HA 0.064 nan 4.420 nan 0.000 0.264 175 P C -0.786 176.648 177.300 0.223 0.000 1.183 175 P CA -0.158 63.058 63.100 0.194 0.000 0.763 175 P CB 0.262 32.060 31.700 0.164 0.000 0.807 176 A N 3.184 126.130 122.820 0.210 0.000 2.466 176 A HA 0.294 4.613 4.320 -0.002 0.000 0.238 176 A C 0.023 177.758 177.584 0.252 0.000 1.074 176 A CA 0.006 52.195 52.037 0.254 0.000 0.774 176 A CB 0.107 19.262 19.000 0.259 0.000 1.015 176 A HN 0.405 nan 8.150 nan 0.000 0.498 177 V N 2.268 122.324 119.914 0.238 0.000 2.628 177 V HA 0.387 4.506 4.120 -0.002 0.000 0.306 177 V C -0.554 175.605 176.094 0.107 0.000 1.045 177 V CA -0.618 61.779 62.300 0.163 0.000 0.905 177 V CB 1.683 33.560 31.823 0.090 0.000 0.997 177 V HN 0.819 nan 8.190 nan 0.000 0.436 178 L N 5.142 126.354 121.223 -0.018 0.000 2.257 178 L HA 0.467 4.806 4.340 -0.002 0.000 0.290 178 L C 0.181 176.934 176.870 -0.196 0.000 1.044 178 L CA 0.459 55.112 54.840 -0.312 0.000 0.810 178 L CB 1.005 42.856 42.059 -0.346 0.000 1.193 178 L HN 0.707 nan 8.230 nan 0.000 0.425 179 Q N 2.098 121.773 119.800 -0.210 0.000 2.317 179 Q HA 0.414 4.753 4.340 -0.002 0.000 0.229 179 Q C 0.508 176.433 176.000 -0.125 0.000 0.984 179 Q CA -0.345 55.384 55.803 -0.124 0.000 0.911 179 Q CB 0.816 29.496 28.738 -0.096 0.000 1.217 179 Q HN 0.839 nan 8.270 nan 0.000 0.501 183 G N 1.529 110.221 108.800 -0.179 0.000 2.175 183 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.244 183 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.244 183 G C -0.157 174.560 174.900 -0.305 0.000 0.982 183 G CA 0.267 45.219 45.100 -0.246 0.000 0.641 183 G HN 0.708 nan 8.290 nan 0.000 0.527 184 L N -0.268 120.809 121.223 -0.243 0.000 2.334 184 L HA 0.721 5.060 4.340 -0.002 0.000 0.272 184 L C 0.461 177.142 176.870 -0.315 0.000 1.020 184 L CA -1.535 53.197 54.840 -0.181 0.000 0.812 184 L CB 0.995 43.005 42.059 -0.081 0.000 1.264 184 L HN 0.066 nan 8.230 nan 0.000 0.439 185 Y N 0.119 120.234 120.300 -0.308 0.000 2.354 185 Y HA 0.493 5.043 4.550 -0.001 0.000 0.322 185 Y C 0.490 176.086 175.900 -0.507 0.000 1.253 185 Y CA 0.003 57.800 58.100 -0.506 0.000 1.272 185 Y CB 1.886 39.803 38.460 -0.904 0.000 1.255 185 Y HN 0.460 nan 8.280 nan 0.000 0.500 186 S N 1.867 117.558 115.700 -0.014 0.000 2.533 186 S HA 0.768 5.237 4.470 -0.002 0.000 0.271 186 S C -1.984 172.768 174.600 0.253 0.000 1.143 186 S CA -0.629 57.666 58.200 0.158 0.000 0.891 186 S CB 0.780 64.041 63.200 0.102 0.000 1.105 186 S HN 0.614 nan 8.310 nan 0.000 0.468 187 L N 1.713 123.120 121.223 0.306 0.000 2.540 187 L HA 0.997 5.336 4.340 -0.002 0.000 0.256 187 L C -0.933 176.077 176.870 0.233 0.000 1.001 187 L CA -0.379 54.624 54.840 0.272 0.000 0.843 187 L CB 1.696 43.940 42.059 0.308 0.000 1.436 187 L HN 0.632 nan 8.230 nan 0.000 0.410 188 S N 0.392 116.248 115.700 0.261 0.000 2.568 188 S HA 0.895 5.364 4.470 -0.002 0.000 0.293 188 S C -0.672 174.176 174.600 0.415 0.000 1.089 188 S CA -0.460 57.905 58.200 0.276 0.000 0.945 188 S CB 1.581 64.891 63.200 0.183 0.000 1.077 188 S HN 1.068 nan 8.310 nan 0.000 0.485 189 S N 0.704 116.643 115.700 0.398 0.000 2.557 189 S HA 0.762 5.231 4.470 -0.002 0.000 0.291 189 S C -0.728 174.189 174.600 0.528 0.000 1.116 189 S CA -0.471 58.014 58.200 0.476 0.000 0.992 189 S CB 0.821 64.294 63.200 0.455 0.000 1.028 189 S HN 1.600 nan 8.310 nan 0.000 0.484 190 V N 2.043 122.189 119.914 0.387 0.000 3.001 190 V HA 0.947 5.066 4.120 -0.002 0.000 0.314 190 V C -1.067 174.921 176.094 -0.177 0.000 1.099 190 V CA -0.718 61.676 62.300 0.157 0.000 0.989 190 V CB 1.670 33.634 31.823 0.236 0.000 1.040 190 V HN 0.585 nan 8.190 nan 0.000 0.434 191 V N 2.026 121.682 119.914 -0.432 0.000 2.656 191 V HA 0.739 4.858 4.120 -0.002 0.000 0.307 191 V C 0.229 176.124 176.094 -0.331 0.000 1.051 191 V CA 0.130 62.108 62.300 -0.535 0.000 0.893 191 V CB 2.033 33.317 31.823 -0.899 0.000 0.999 191 V HN 1.242 nan 8.190 nan 0.000 0.426 192 T N 1.398 115.816 114.554 -0.228 0.000 2.859 192 T HA 0.856 5.205 4.350 -0.002 0.000 0.281 192 T C -0.544 174.067 174.700 -0.149 0.000 1.005 192 T CA -0.672 61.336 62.100 -0.153 0.000 1.025 192 T CB 1.668 70.498 68.868 -0.063 0.000 0.977 192 T HN 1.065 nan 8.240 nan 0.000 0.458 193 V N -0.978 118.860 119.914 -0.126 0.000 3.007 193 V HA 0.778 4.897 4.120 -0.002 0.000 0.311 193 V C -3.194 172.875 176.094 -0.043 0.000 1.120 193 V CA -3.296 58.958 62.300 -0.076 0.000 0.980 193 V CB 1.565 33.349 31.823 -0.065 0.000 1.033 193 V HN 0.684 nan 8.190 nan 0.000 0.429 194 P HA 0.196 nan 4.420 nan 0.000 0.264 194 P C 0.996 178.294 177.300 -0.003 0.000 1.193 194 P CA 0.454 63.548 63.100 -0.009 0.000 0.763 194 P CB 0.830 32.530 31.700 -0.001 0.000 0.810 195 S N 1.935 117.632 115.700 -0.006 0.000 2.378 195 S HA -0.198 4.271 4.470 -0.002 0.000 0.229 195 S C 1.843 176.448 174.600 0.010 0.000 1.052 195 S CA 2.050 60.249 58.200 -0.003 0.000 1.084 195 S CB -0.902 62.297 63.200 -0.002 0.000 0.950 195 S HN 0.524 nan 8.310 nan 0.000 0.440 196 S N 1.294 117.001 115.700 0.012 0.000 2.500 196 S HA -0.050 4.419 4.470 -0.002 0.000 0.239 196 S C 1.931 176.547 174.600 0.026 0.000 0.989 196 S CA 0.954 59.164 58.200 0.017 0.000 0.951 196 S CB -0.306 62.902 63.200 0.012 0.000 0.759 196 S HN 0.743 nan 8.310 nan 0.000 0.523 197 S N 0.584 116.304 115.700 0.033 0.000 2.575 197 S HA 0.173 4.642 4.470 -0.002 0.000 0.215 197 S C 1.472 176.128 174.600 0.093 0.000 0.966 197 S CA -0.204 58.028 58.200 0.052 0.000 0.911 197 S CB -0.201 63.031 63.200 0.052 0.000 0.780 197 S HN 0.258 nan 8.310 nan 0.000 0.514 198 L N 2.982 124.256 121.223 0.086 0.000 1.970 198 L HA 0.133 4.472 4.340 -0.002 0.000 0.212 198 L C 2.383 179.364 176.870 0.184 0.000 1.071 198 L CA 2.307 57.226 54.840 0.132 0.000 0.751 198 L CB -1.404 40.694 42.059 0.065 0.000 0.889 198 L HN 0.450 nan 8.230 nan 0.000 0.432 199 G N -1.915 106.948 108.800 0.106 0.000 2.776 199 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.209 199 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.209 199 G C 0.819 175.745 174.900 0.043 0.000 1.145 199 G CA 0.665 45.813 45.100 0.081 0.000 0.791 199 G HN 0.411 nan 8.290 nan 0.000 0.530 206 Y N 2.035 122.411 120.300 0.128 0.000 2.326 206 Y HA 0.745 5.294 4.550 -0.002 0.000 0.331 206 Y C -0.013 176.066 175.900 0.299 0.000 0.962 206 Y CA -1.091 57.150 58.100 0.236 0.000 1.167 206 Y CB 1.030 39.616 38.460 0.210 0.000 1.148 206 Y HN 0.437 nan 8.280 nan 0.000 0.463 207 I N 4.037 124.851 120.570 0.405 0.000 2.447 207 I HA 0.358 4.527 4.170 -0.002 0.000 0.287 207 I C -0.488 175.612 176.117 -0.028 0.000 1.023 207 I CA -0.919 60.484 61.300 0.172 0.000 1.083 207 I CB 1.314 39.354 38.000 0.068 0.000 1.245 207 I HN 0.729 nan 8.210 nan 0.000 0.434 208 c N 3.448 121.779 118.600 -0.450 0.000 2.369 208 c HA 0.562 5.131 4.570 -0.002 0.000 0.358 208 c C -0.097 173.697 174.090 -0.494 0.000 1.274 208 c CA -0.736 54.989 56.329 -1.007 0.000 1.935 208 c CB -0.705 40.835 42.510 -1.617 0.000 2.431 208 c HN 0.791 nan 8.230 nan 0.000 0.545 209 N N 2.287 120.739 118.700 -0.413 0.000 2.425 209 N HA 0.596 5.335 4.740 -0.002 0.000 0.268 209 N C -1.089 174.283 175.510 -0.231 0.000 0.991 209 N CA -0.464 52.444 53.050 -0.237 0.000 0.931 209 N CB 1.780 40.175 38.487 -0.153 0.000 1.130 209 N HN 0.647 nan 8.380 nan 0.000 0.493 210 V N 2.189 121.991 119.914 -0.186 0.000 2.407 210 V HA 0.397 4.516 4.120 -0.002 0.000 0.291 210 V C -0.547 175.475 176.094 -0.121 0.000 1.018 210 V CA -0.781 61.417 62.300 -0.170 0.000 0.842 210 V CB 1.342 33.052 31.823 -0.188 0.000 0.996 210 V HN 0.663 nan 8.190 nan 0.000 0.426 211 N N 2.619 121.259 118.700 -0.100 0.000 2.321 211 N HA 0.374 5.113 4.740 -0.002 0.000 0.299 211 N C -0.999 174.494 175.510 -0.028 0.000 1.048 211 N CA -0.442 52.571 53.050 -0.062 0.000 0.836 211 N CB 1.354 39.806 38.487 -0.059 0.000 1.269 211 N HN 0.822 nan 8.380 nan 0.000 0.486 212 H N 3.654 122.647 119.070 -0.129 0.000 2.854 212 H HA 0.222 4.777 4.556 -0.002 0.000 0.275 212 H C 0.216 175.498 175.328 -0.077 0.000 1.198 212 H CA -0.285 55.683 56.048 -0.132 0.000 1.489 212 H CB 0.803 30.472 29.762 -0.155 0.000 1.519 212 H HN 0.581 nan 8.280 nan 0.000 0.503 213 K N 2.720 122.955 120.400 -0.275 0.000 2.063 213 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 213 K C -1.006 175.421 176.600 -0.288 0.000 1.048 213 K CA 1.333 57.486 56.287 -0.224 0.000 0.928 213 K CB -0.670 31.737 32.500 -0.155 0.000 0.713 213 K HN 0.451 nan 8.250 nan 0.000 0.442 214 P HA -0.132 nan 4.420 nan 0.000 0.219 214 P C 0.968 178.152 177.300 -0.192 0.000 1.146 214 P CA 1.437 64.340 63.100 -0.329 0.000 0.808 214 P CB 0.074 31.543 31.700 -0.386 0.000 0.779 215 S N -3.349 112.236 115.700 -0.190 0.000 2.593 215 S HA 0.162 4.631 4.470 -0.002 0.000 0.236 215 S C 0.673 175.286 174.600 0.022 0.000 0.991 215 S CA -0.416 57.808 58.200 0.040 0.000 0.963 215 S CB -0.936 62.417 63.200 0.255 0.000 0.865 215 S HN -0.072 nan 8.310 nan 0.000 0.488 216 N N 1.731 120.407 118.700 -0.040 0.000 2.721 216 N HA -0.118 4.621 4.740 -0.002 0.000 0.249 216 N C -1.090 174.420 175.510 -0.001 0.000 1.072 216 N CA 1.275 54.309 53.050 -0.026 0.000 0.710 216 N CB -1.625 36.850 38.487 -0.019 0.000 0.993 216 N HN 0.588 nan 8.380 nan 0.000 0.547 217 T N 1.173 115.742 114.554 0.024 0.000 2.744 217 T HA 0.336 4.685 4.350 -0.002 0.000 0.291 217 T C 0.533 175.229 174.700 -0.007 0.000 0.957 217 T CA -0.233 61.881 62.100 0.024 0.000 1.002 217 T CB 1.719 70.623 68.868 0.060 0.000 0.919 217 T HN 0.011 nan 8.240 nan 0.000 0.468 218 K N 2.493 122.878 120.400 -0.024 0.000 2.376 218 K HA 0.699 5.018 4.320 -0.002 0.000 0.257 218 K C -1.300 175.269 176.600 -0.051 0.000 0.939 218 K CA -0.755 55.507 56.287 -0.042 0.000 0.809 218 K CB 2.138 34.615 32.500 -0.038 0.000 1.121 218 K HN 0.297 nan 8.250 nan 0.000 0.425 219 V N 2.760 122.630 119.914 -0.073 0.000 2.686 219 V HA 0.251 4.369 4.120 -0.002 0.000 0.306 219 V C -1.284 174.752 176.094 -0.096 0.000 1.065 219 V CA -0.991 61.261 62.300 -0.080 0.000 0.894 219 V CB 2.172 33.935 31.823 -0.100 0.000 1.004 219 V HN 0.716 nan 8.190 nan 0.000 0.424 220 D N 3.579 123.933 120.400 -0.076 0.000 2.381 220 D HA 0.446 5.085 4.640 -0.002 0.000 0.235 220 D C -0.442 175.821 176.300 -0.062 0.000 1.068 220 D CA -0.491 53.462 54.000 -0.080 0.000 0.832 220 D CB 2.206 42.974 40.800 -0.053 0.000 1.101 220 D HN 0.334 nan 8.370 nan 0.000 0.515 221 K N 1.675 122.027 120.400 -0.080 0.000 2.339 221 K HA 0.222 4.541 4.320 -0.002 0.000 0.264 221 K C -0.435 176.174 176.600 0.015 0.000 0.986 221 K CA -0.712 55.555 56.287 -0.034 0.000 0.866 221 K CB 1.202 33.673 32.500 -0.048 0.000 1.103 221 K HN 0.067 nan 8.250 nan 0.000 0.441 222 K N 3.495 123.928 120.400 0.054 0.000 2.322 222 K HA 0.243 4.561 4.320 -0.002 0.000 0.283 222 K C -0.646 176.043 176.600 0.150 0.000 1.042 222 K CA -0.494 55.858 56.287 0.107 0.000 0.958 222 K CB 0.642 33.192 32.500 0.084 0.000 0.984 222 K HN 0.363 nan 8.250 nan 0.000 0.473 227 P HA 0.123 nan 4.420 nan 0.000 0.267 227 P C -0.940 176.396 177.300 0.059 0.000 1.201 227 P CA 0.267 63.413 63.100 0.076 0.000 0.775 227 P CB 0.529 32.276 31.700 0.079 0.000 0.854 228 K N 0.000 120.426 120.400 0.043 0.000 2.780 228 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 228 K CA 0.000 56.308 56.287 0.036 0.000 0.838 228 K CB 0.000 32.524 32.500 0.040 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543