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 1u3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKNALRKQI LQKRMALSTI EKSHLDQKIN QKLVAFLTPK PCIKTIALYE DATA SEQUENCE PIKNEVTFVD FFFEFLKINQ IRAVYPKVIS DTEIIFIDQE TNTFEPNQID DATA SEQUENCE CFLIPLVGFN KDNYRLGFGK GYYDRYLMQL TRQQPKIGIA YSFQKGDFLA DATA SEQUENCE DPWDVQLDLI INDE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 D N 2.772 123.193 120.400 0.035 0.000 2.424 2 D HA 0.117 4.761 4.640 0.007 0.000 0.244 2 D C 1.086 177.387 176.300 0.002 0.000 1.134 2 D CA 0.537 54.552 54.000 0.025 0.000 0.881 2 D CB 1.310 42.119 40.800 0.014 0.000 1.191 2 D HN 0.129 nan 8.370 nan 0.000 0.445 3 K N 2.324 122.714 120.400 -0.016 0.000 1.987 3 K HA -0.251 4.074 4.320 0.007 0.000 0.216 3 K C 1.599 178.143 176.600 -0.094 0.000 1.051 3 K CA 1.875 58.096 56.287 -0.110 0.000 0.942 3 K CB -0.232 32.210 32.500 -0.097 0.000 0.722 3 K HN 0.460 nan 8.250 nan 0.000 0.444 4 N N 0.584 119.259 118.700 -0.043 0.000 2.060 4 N HA -0.234 4.510 4.740 0.007 0.000 0.195 4 N C 1.706 177.198 175.510 -0.029 0.000 1.028 4 N CA 1.829 54.862 53.050 -0.029 0.000 0.861 4 N CB -0.341 38.144 38.487 -0.003 0.000 1.029 4 N HN 0.285 nan 8.380 nan 0.000 0.428 5 A N 0.279 123.087 122.820 -0.020 0.000 1.902 5 A HA -0.061 4.263 4.320 0.007 0.000 0.217 5 A C 2.102 179.673 177.584 -0.022 0.000 1.181 5 A CA 0.998 53.028 52.037 -0.012 0.000 0.623 5 A CB -0.759 18.240 19.000 -0.003 0.000 0.818 5 A HN 0.253 nan 8.150 nan 0.000 0.443 6 L N -0.057 121.144 121.223 -0.038 0.000 2.083 6 L HA -0.114 4.230 4.340 0.007 0.000 0.209 6 L C 2.410 179.237 176.870 -0.072 0.000 1.083 6 L CA 1.710 56.522 54.840 -0.047 0.000 0.752 6 L CB -0.671 41.348 42.059 -0.066 0.000 0.899 6 L HN 0.351 nan 8.230 nan 0.000 0.433 7 R N -0.396 120.042 120.500 -0.103 0.000 2.082 7 R HA -0.171 4.173 4.340 0.007 0.000 0.234 7 R C 2.201 178.465 176.300 -0.059 0.000 1.136 7 R CA 1.775 57.803 56.100 -0.119 0.000 0.935 7 R CB -0.431 29.795 30.300 -0.123 0.000 0.842 7 R HN 0.313 nan 8.270 nan 0.000 0.430 8 K N 1.013 121.396 120.400 -0.027 0.000 2.089 8 K HA -0.239 4.085 4.320 0.007 0.000 0.210 8 K C 2.112 178.717 176.600 0.010 0.000 1.048 8 K CA 1.644 57.932 56.287 0.002 0.000 0.926 8 K CB -0.329 32.175 32.500 0.006 0.000 0.714 8 K HN 0.423 nan 8.250 nan 0.000 0.448 9 Q N 0.547 120.350 119.800 0.005 0.000 1.921 9 Q HA -0.129 4.215 4.340 0.007 0.000 0.208 9 Q C 2.390 178.414 176.000 0.040 0.000 0.994 9 Q CA 1.624 57.438 55.803 0.018 0.000 0.857 9 Q CB -0.365 28.383 28.738 0.016 0.000 0.925 9 Q HN 0.279 nan 8.270 nan 0.000 0.421 10 I N 0.872 121.471 120.570 0.048 0.000 2.185 10 I HA -0.345 3.829 4.170 0.007 0.000 0.246 10 I C 2.447 178.632 176.117 0.114 0.000 1.088 10 I CA 1.148 62.511 61.300 0.105 0.000 1.347 10 I CB -0.412 37.626 38.000 0.063 0.000 1.041 10 I HN 0.261 nan 8.210 nan 0.000 0.415 11 L N 0.114 121.369 121.223 0.053 0.000 2.043 11 L HA -0.307 4.037 4.340 0.007 0.000 0.212 11 L C 2.747 179.666 176.870 0.082 0.000 1.075 11 L CA 1.701 56.581 54.840 0.065 0.000 0.752 11 L CB -0.452 41.633 42.059 0.043 0.000 0.891 11 L HN 0.385 nan 8.230 nan 0.000 0.432 12 Q N -0.050 119.785 119.800 0.059 0.000 2.119 12 Q HA -0.259 4.085 4.340 0.007 0.000 0.201 12 Q C 2.223 178.240 176.000 0.029 0.000 0.972 12 Q CA 1.529 57.356 55.803 0.041 0.000 0.847 12 Q CB 0.100 28.852 28.738 0.023 0.000 0.903 12 Q HN 0.337 nan 8.270 nan 0.000 0.433 13 K N 0.286 120.711 120.400 0.040 0.000 2.057 13 K HA -0.176 4.148 4.320 0.007 0.000 0.206 13 K C 2.174 178.756 176.600 -0.029 0.000 1.050 13 K CA 1.175 57.447 56.287 -0.026 0.000 0.935 13 K CB -0.090 32.405 32.500 -0.008 0.000 0.715 13 K HN 0.043 nan 8.250 nan 0.000 0.439 14 R N 0.814 121.423 120.500 0.181 0.000 2.152 14 R HA -0.087 4.257 4.340 0.007 0.000 0.232 14 R C 2.135 178.494 176.300 0.099 0.000 1.117 14 R CA 1.611 57.861 56.100 0.250 0.000 0.981 14 R CB -0.154 30.344 30.300 0.330 0.000 0.870 14 R HN 0.388 nan 8.270 nan 0.000 0.451 15 M N -2.401 117.241 119.600 0.069 0.000 2.628 15 M HA 0.264 4.748 4.480 0.007 0.000 0.232 15 M C 1.128 177.431 176.300 0.004 0.000 1.128 15 M CA 0.998 56.326 55.300 0.047 0.000 1.040 15 M CB 0.838 33.471 32.600 0.054 0.000 1.608 15 M HN 0.014 nan 8.290 nan 0.000 0.507 16 A N 0.808 123.607 122.820 -0.035 0.000 2.229 16 A HA 0.439 4.763 4.320 0.007 0.000 0.211 16 A C 0.853 178.382 177.584 -0.091 0.000 1.193 16 A CA -0.415 51.583 52.037 -0.065 0.000 0.879 16 A CB 0.048 18.993 19.000 -0.092 0.000 0.911 16 A HN 0.488 nan 8.150 nan 0.000 0.492 17 L N 1.552 122.707 121.223 -0.114 0.000 2.559 17 L HA 0.016 4.360 4.340 0.007 0.000 0.282 17 L C 1.103 177.931 176.870 -0.071 0.000 1.232 17 L CA -0.119 54.642 54.840 -0.131 0.000 0.885 17 L CB 0.470 42.432 42.059 -0.162 0.000 1.131 17 L HN 0.338 nan 8.230 nan 0.000 0.498 18 S N 1.746 117.409 115.700 -0.062 0.000 2.579 18 S HA 0.035 4.509 4.470 0.007 0.000 0.275 18 S C 1.305 175.901 174.600 -0.007 0.000 1.345 18 S CA -0.344 57.839 58.200 -0.029 0.000 1.031 18 S CB 1.209 64.394 63.200 -0.024 0.000 0.892 18 S HN 0.699 nan 8.310 nan 0.000 0.529 19 T N 4.697 119.256 114.554 0.008 0.000 2.833 19 T HA -0.082 4.272 4.350 0.007 0.000 0.269 19 T C 1.526 176.250 174.700 0.040 0.000 1.054 19 T CA 1.646 63.761 62.100 0.026 0.000 1.135 19 T CB -0.321 68.564 68.868 0.028 0.000 0.869 19 T HN 0.594 nan 8.240 nan 0.000 0.466 20 I N 0.736 121.326 120.570 0.033 0.000 2.400 20 I HA 0.049 4.223 4.170 0.007 0.000 0.248 20 I C 2.436 178.594 176.117 0.069 0.000 1.109 20 I CA 0.806 62.134 61.300 0.047 0.000 1.425 20 I CB -0.581 37.434 38.000 0.024 0.000 1.094 20 I HN 0.095 nan 8.210 nan 0.000 0.425 21 E N 1.663 121.889 120.200 0.043 0.000 2.058 21 E HA -0.279 4.075 4.350 0.007 0.000 0.194 21 E C 2.215 178.869 176.600 0.090 0.000 0.997 21 E CA 1.770 58.206 56.400 0.061 0.000 0.801 21 E CB -0.241 29.459 29.700 0.001 0.000 0.746 21 E HN 0.372 nan 8.360 nan 0.000 0.450 22 K N -0.318 120.104 120.400 0.036 0.000 2.057 22 K HA -0.115 4.209 4.320 0.007 0.000 0.207 22 K C 2.320 178.999 176.600 0.132 0.000 1.049 22 K CA 1.519 57.826 56.287 0.033 0.000 0.931 22 K CB -0.433 32.073 32.500 0.010 0.000 0.714 22 K HN 0.130 nan 8.250 nan 0.000 0.440 23 S N -0.039 115.737 115.700 0.126 0.000 2.419 23 S HA -0.176 4.298 4.470 0.007 0.000 0.233 23 S C 1.908 176.611 174.600 0.171 0.000 1.016 23 S CA 0.957 59.239 58.200 0.138 0.000 0.974 23 S CB -0.397 62.875 63.200 0.121 0.000 0.786 23 S HN 0.520 nan 8.310 nan 0.000 0.492 24 H N -0.314 118.810 119.070 0.090 0.000 2.384 24 H HA 0.065 4.623 4.556 0.004 0.000 0.300 24 H C 1.993 177.390 175.328 0.114 0.000 1.057 24 H CA 1.164 57.266 56.048 0.090 0.000 1.370 24 H CB -0.216 29.585 29.762 0.065 0.000 1.417 24 H HN 0.314 nan 8.280 nan 0.000 0.527 25 L N 1.714 122.956 121.223 0.030 0.000 2.042 25 L HA -0.169 4.175 4.340 0.007 0.000 0.210 25 L C 1.943 178.855 176.870 0.070 0.000 1.076 25 L CA 1.616 56.491 54.840 0.058 0.000 0.749 25 L CB -0.845 41.383 42.059 0.281 0.000 0.893 25 L HN 0.280 nan 8.230 nan 0.000 0.432 26 D N -1.363 119.113 120.400 0.126 0.000 2.178 26 D HA -0.154 4.490 4.640 0.007 0.000 0.202 26 D C 2.247 178.540 176.300 -0.011 0.000 0.974 26 D CA 0.631 54.647 54.000 0.026 0.000 0.841 26 D CB 0.030 40.858 40.800 0.046 0.000 0.953 26 D HN 0.359 nan 8.370 nan 0.000 0.478 27 Q N 0.443 120.265 119.800 0.037 0.000 2.079 27 Q HA -0.080 4.265 4.340 0.007 0.000 0.200 27 Q C 2.067 178.115 176.000 0.080 0.000 0.974 27 Q CA 0.816 56.699 55.803 0.133 0.000 0.840 27 Q CB -0.072 28.749 28.738 0.139 0.000 0.898 27 Q HN 0.285 nan 8.270 nan 0.000 0.430 28 K N 0.746 121.103 120.400 -0.072 0.000 2.026 28 K HA -0.070 4.255 4.320 0.007 0.000 0.208 28 K C 2.267 178.842 176.600 -0.041 0.000 1.048 28 K CA 0.895 57.138 56.287 -0.074 0.000 0.929 28 K CB -0.416 31.997 32.500 -0.145 0.000 0.713 28 K HN 0.246 nan 8.250 nan 0.000 0.439 29 I N 1.331 121.853 120.570 -0.080 0.000 2.179 29 I HA -0.300 3.875 4.170 0.007 0.000 0.242 29 I C 1.715 177.747 176.117 -0.141 0.000 1.088 29 I CA 1.306 62.524 61.300 -0.137 0.000 1.357 29 I CB -0.451 37.411 38.000 -0.229 0.000 1.051 29 I HN 0.160 nan 8.210 nan 0.000 0.409 30 N N 0.450 119.076 118.700 -0.124 0.000 2.223 30 N HA -0.180 4.564 4.740 0.007 0.000 0.185 30 N C 1.839 177.402 175.510 0.089 0.000 1.016 30 N CA 0.956 53.910 53.050 -0.160 0.000 0.863 30 N CB -0.098 38.197 38.487 -0.321 0.000 0.983 30 N HN 0.373 nan 8.380 nan 0.000 0.429 31 Q N 0.388 120.322 119.800 0.224 0.000 2.084 31 Q HA -0.110 4.234 4.340 0.007 0.000 0.202 31 Q C 1.670 177.709 176.000 0.065 0.000 0.978 31 Q CA 1.201 57.123 55.803 0.199 0.000 0.844 31 Q CB -0.029 28.765 28.738 0.093 0.000 0.898 31 Q HN 0.379 nan 8.270 nan 0.000 0.426 32 K N 0.160 120.568 120.400 0.015 0.000 2.057 32 K HA -0.170 4.154 4.320 0.007 0.000 0.207 32 K C 2.039 178.648 176.600 0.016 0.000 1.049 32 K CA 0.948 57.234 56.287 -0.001 0.000 0.931 32 K CB -0.119 32.359 32.500 -0.037 0.000 0.714 32 K HN 0.034 nan 8.250 nan 0.000 0.440 33 L N 0.695 121.898 121.223 -0.033 0.000 1.990 33 L HA -0.230 4.114 4.340 0.007 0.000 0.213 33 L C 2.312 179.219 176.870 0.062 0.000 1.072 33 L CA 1.533 56.368 54.840 -0.008 0.000 0.755 33 L CB -0.916 41.033 42.059 -0.183 0.000 0.889 33 L HN -0.025 nan 8.230 nan 0.000 0.432 34 V N -0.384 119.514 119.914 -0.027 0.000 2.332 34 V HA -0.335 3.789 4.120 0.007 0.000 0.248 34 V C 2.696 178.615 176.094 -0.291 0.000 1.055 34 V CA 1.715 63.794 62.300 -0.369 0.000 1.038 34 V CB -1.350 30.300 31.823 -0.288 0.000 0.651 34 V HN 0.534 nan 8.190 nan 0.000 0.450 35 A N -0.485 122.278 122.820 -0.094 0.000 1.902 35 A HA -0.248 4.076 4.320 0.007 0.000 0.217 35 A C 2.122 179.706 177.584 -0.000 0.000 1.181 35 A CA 2.084 54.094 52.037 -0.045 0.000 0.623 35 A CB -0.715 18.284 19.000 -0.002 0.000 0.818 35 A HN 0.552 nan 8.150 nan 0.000 0.443 36 F N 0.404 120.311 119.950 -0.072 0.000 2.146 36 F HA -0.076 4.455 4.527 0.008 0.000 0.298 36 F C 1.777 177.574 175.800 -0.005 0.000 1.096 36 F CA 1.697 59.675 58.000 -0.035 0.000 1.275 36 F CB -0.130 38.849 39.000 -0.034 0.000 1.008 36 F HN 0.123 nan 8.300 nan 0.000 0.480 37 L N -0.835 120.427 121.223 0.064 0.000 2.313 37 L HA -0.105 4.239 4.340 0.007 0.000 0.214 37 L C 2.224 179.155 176.870 0.100 0.000 1.119 37 L CA 0.932 55.822 54.840 0.084 0.000 0.809 37 L CB -1.021 41.263 42.059 0.374 0.000 0.933 37 L HN 0.100 nan 8.230 nan 0.000 0.449 38 T N 0.751 115.332 114.554 0.046 0.000 2.635 38 T HA -0.104 4.250 4.350 0.007 0.000 0.267 38 T C -0.671 174.052 174.700 0.039 0.000 1.040 38 T CA 1.572 63.743 62.100 0.120 0.000 1.156 38 T CB -0.997 67.889 68.868 0.030 0.000 0.863 38 T HN 0.298 nan 8.240 nan 0.000 0.430 39 P HA 0.228 nan 4.420 nan 0.000 0.255 39 P C -0.579 176.658 177.300 -0.104 0.000 1.427 39 P CA 0.408 63.464 63.100 -0.073 0.000 0.863 39 P CB -0.172 31.472 31.700 -0.094 0.000 1.444 40 K N 1.654 121.996 120.400 -0.097 0.000 2.842 40 K HA 0.230 4.554 4.320 0.007 0.000 0.176 40 K C -2.039 174.539 176.600 -0.036 0.000 1.080 40 K CA -1.297 54.931 56.287 -0.098 0.000 0.954 40 K CB 1.673 34.060 32.500 -0.188 0.000 1.203 40 K HN 0.003 nan 8.250 nan 0.000 0.611 41 P HA -0.037 nan 4.420 nan 0.000 0.242 41 P C 0.481 177.766 177.300 -0.025 0.000 1.197 41 P CA 0.474 63.559 63.100 -0.024 0.000 0.765 41 P CB 0.098 31.784 31.700 -0.023 0.000 0.936 42 C N -0.329 118.959 119.300 -0.021 0.000 2.626 42 C HA 0.238 4.702 4.460 0.007 0.000 0.266 42 C C 1.414 176.398 174.990 -0.010 0.000 1.317 42 C CA -0.334 58.676 59.018 -0.013 0.000 1.716 42 C CB -1.335 26.401 27.740 -0.007 0.000 1.819 42 C HN 0.148 nan 8.230 nan 0.000 0.578 43 I N 2.093 122.656 120.570 -0.011 0.000 2.294 43 I HA 0.078 4.252 4.170 0.007 0.000 0.295 43 I C 0.812 176.906 176.117 -0.039 0.000 1.098 43 I CA 0.459 61.753 61.300 -0.011 0.000 1.277 43 I CB 0.445 38.458 38.000 0.021 0.000 1.434 43 I HN 0.311 nan 8.210 nan 0.000 0.498 44 K N 2.644 123.017 120.400 -0.046 0.000 2.399 44 K HA 0.190 4.514 4.320 0.007 0.000 0.196 44 K C 0.089 176.637 176.600 -0.088 0.000 1.103 44 K CA 0.388 56.638 56.287 -0.061 0.000 0.986 44 K CB 0.691 33.172 32.500 -0.033 0.000 0.952 44 K HN 0.408 nan 8.250 nan 0.000 0.541 45 T N 1.360 115.854 114.554 -0.100 0.000 2.840 45 T HA 0.479 4.834 4.350 0.007 0.000 0.287 45 T C -1.232 173.316 174.700 -0.253 0.000 0.991 45 T CA -0.508 61.485 62.100 -0.178 0.000 0.964 45 T CB 1.582 70.378 68.868 -0.120 0.000 0.954 45 T HN 0.047 nan 8.240 nan 0.000 0.438 46 I N 2.414 122.793 120.570 -0.319 0.000 2.582 46 I HA 0.734 4.908 4.170 0.007 0.000 0.292 46 I C -0.630 175.196 176.117 -0.485 0.000 1.066 46 I CA -1.092 59.985 61.300 -0.372 0.000 1.053 46 I CB 1.388 39.252 38.000 -0.227 0.000 1.241 46 I HN 0.723 nan 8.210 nan 0.000 0.421 47 A N 7.997 130.435 122.820 -0.637 0.000 2.320 47 A HA 0.701 5.025 4.320 0.007 0.000 0.287 47 A C -0.680 176.724 177.584 -0.301 0.000 1.181 47 A CA -0.324 51.373 52.037 -0.566 0.000 0.831 47 A CB 0.412 18.847 19.000 -0.941 0.000 1.102 47 A HN 0.734 nan 8.150 nan 0.000 0.513 48 L N 0.975 121.997 121.223 -0.334 0.000 2.535 48 L HA 0.797 5.141 4.340 0.007 0.000 0.259 48 L C -0.405 176.532 176.870 0.112 0.000 1.263 48 L CA -1.091 53.533 54.840 -0.360 0.000 1.282 48 L CB 1.054 42.590 42.059 -0.873 0.000 1.901 48 L HN 0.858 nan 8.230 nan 0.000 0.572 49 Y N -2.300 118.137 120.300 0.227 0.000 2.677 49 Y HA 0.451 5.005 4.550 0.006 0.000 0.334 49 Y C -1.486 174.748 175.900 0.557 0.000 1.196 49 Y CA -1.255 57.101 58.100 0.427 0.000 1.059 49 Y CB 0.891 39.582 38.460 0.385 0.000 1.315 49 Y HN 0.371 nan 8.280 nan 0.000 0.455 50 E N 3.351 123.928 120.200 0.628 0.000 2.014 50 E HA 0.327 4.681 4.350 0.007 0.000 0.275 50 E C -2.604 174.252 176.600 0.426 0.000 0.997 50 E CA -2.022 54.627 56.400 0.415 0.000 0.804 50 E CB 0.818 30.658 29.700 0.233 0.000 1.090 50 E HN 0.397 nan 8.360 nan 0.000 0.401 51 P HA -0.133 nan 4.420 nan 0.000 0.259 51 P C -0.383 177.060 177.300 0.238 0.000 1.155 51 P CA 0.771 64.076 63.100 0.341 0.000 0.759 51 P CB 0.603 32.410 31.700 0.179 0.000 0.753 52 I N 3.113 123.816 120.570 0.223 0.000 4.518 52 I HA 0.144 4.318 4.170 0.007 0.000 0.247 52 I C 0.115 176.312 176.117 0.134 0.000 0.994 52 I CA -0.371 61.013 61.300 0.141 0.000 2.009 52 I CB 0.560 38.611 38.000 0.086 0.000 1.547 52 I HN 0.045 nan 8.210 nan 0.000 0.463 53 K N 2.773 123.268 120.400 0.158 0.000 2.715 53 K HA 0.136 4.460 4.320 0.007 0.000 0.248 53 K C -0.299 176.416 176.600 0.191 0.000 1.276 53 K CA 0.239 56.630 56.287 0.173 0.000 1.209 53 K CB -0.860 31.781 32.500 0.234 0.000 1.509 53 K HN 0.432 nan 8.250 nan 0.000 0.261 54 N N 1.689 120.492 118.700 0.172 0.000 2.780 54 N HA -0.166 4.578 4.740 0.007 0.000 0.248 54 N C -0.899 174.771 175.510 0.266 0.000 1.102 54 N CA 0.261 53.425 53.050 0.189 0.000 0.697 54 N CB -0.242 38.341 38.487 0.161 0.000 1.028 54 N HN 0.557 nan 8.380 nan 0.000 0.554 55 E N -0.249 120.095 120.200 0.239 0.000 2.369 55 E HA 0.276 4.631 4.350 0.007 0.000 0.255 55 E C 0.401 177.093 176.600 0.152 0.000 1.172 55 E CA -0.632 55.895 56.400 0.211 0.000 0.932 55 E CB 1.081 30.905 29.700 0.207 0.000 1.040 55 E HN -0.003 nan 8.360 nan 0.000 0.454 56 V N 1.900 121.743 119.914 -0.119 0.000 2.694 56 V HA -0.045 4.079 4.120 0.007 0.000 0.306 56 V C 0.255 176.152 176.094 -0.328 0.000 1.054 56 V CA 0.659 62.729 62.300 -0.384 0.000 1.161 56 V CB 0.634 32.033 31.823 -0.707 0.000 0.916 56 V HN 0.641 nan 8.190 nan 0.000 0.490 57 T N 5.856 120.249 114.554 -0.269 0.000 2.867 57 T HA 0.545 4.899 4.350 0.007 0.000 0.282 57 T C -0.417 174.019 174.700 -0.441 0.000 1.000 57 T CA -0.118 61.819 62.100 -0.271 0.000 1.042 57 T CB 0.688 69.537 68.868 -0.030 0.000 0.973 57 T HN 0.301 nan 8.240 nan 0.000 0.465 58 F N 1.845 121.709 119.950 -0.142 0.000 2.424 58 F HA 0.461 4.994 4.527 0.009 0.000 0.356 58 F C 0.676 176.500 175.800 0.040 0.000 1.110 58 F CA -0.595 57.261 58.000 -0.240 0.000 1.161 58 F CB 0.798 39.616 39.000 -0.303 0.000 1.115 58 F HN 0.228 nan 8.300 nan 0.000 0.507 59 V N 4.218 124.154 119.914 0.036 0.000 3.262 59 V HA 0.091 4.215 4.120 0.007 0.000 0.313 59 V C 0.927 177.121 176.094 0.167 0.000 1.070 59 V CA -0.342 61.988 62.300 0.051 0.000 1.049 59 V CB 1.378 33.107 31.823 -0.157 0.000 1.157 59 V HN 0.905 nan 8.190 nan 0.000 0.454 60 D N 2.228 122.740 120.400 0.187 0.000 2.116 60 D HA -0.288 4.356 4.640 0.007 0.000 0.193 60 D C 1.644 178.088 176.300 0.240 0.000 0.998 60 D CA 2.494 56.646 54.000 0.253 0.000 0.836 60 D CB -0.587 40.338 40.800 0.208 0.000 0.951 60 D HN 0.710 nan 8.370 nan 0.000 0.449 61 F N -0.253 119.830 119.950 0.222 0.000 2.546 61 F HA 0.098 4.628 4.527 0.005 0.000 0.298 61 F C 2.014 177.941 175.800 0.211 0.000 1.120 61 F CA -0.103 58.006 58.000 0.182 0.000 1.456 61 F CB -0.831 38.250 39.000 0.135 0.000 1.088 61 F HN -0.042 nan 8.300 nan 0.000 0.572 62 F N 0.501 120.246 119.950 -0.341 0.000 2.179 62 F HA 0.078 4.611 4.527 0.009 0.000 0.292 62 F C 1.698 177.439 175.800 -0.098 0.000 1.089 62 F CA 0.866 58.712 58.000 -0.257 0.000 1.295 62 F CB -0.883 37.818 39.000 -0.498 0.000 1.041 62 F HN -0.060 nan 8.300 nan 0.000 0.487 63 F N 0.823 120.664 119.950 -0.180 0.000 2.365 63 F HA -0.081 4.450 4.527 0.007 0.000 0.300 63 F C 2.356 178.059 175.800 -0.162 0.000 1.090 63 F CA 1.227 59.076 58.000 -0.252 0.000 1.408 63 F CB -0.381 38.582 39.000 -0.063 0.000 1.060 63 F HN 0.090 nan 8.300 nan 0.000 0.534 64 E N 0.303 120.576 120.200 0.121 0.000 2.112 64 E HA -0.196 4.158 4.350 0.007 0.000 0.190 64 E C 1.974 178.606 176.600 0.053 0.000 0.979 64 E CA 0.958 57.419 56.400 0.102 0.000 0.814 64 E CB -0.561 29.238 29.700 0.165 0.000 0.762 64 E HN 0.327 nan 8.360 nan 0.000 0.460 65 F N 1.004 120.911 119.950 -0.072 0.000 2.095 65 F HA -0.146 4.386 4.527 0.008 0.000 0.298 65 F C 1.709 177.407 175.800 -0.171 0.000 1.104 65 F CA 1.668 59.613 58.000 -0.091 0.000 1.232 65 F CB -0.363 38.591 39.000 -0.077 0.000 0.987 65 F HN 0.056 nan 8.300 nan 0.000 0.475 66 L N 0.317 121.300 121.223 -0.399 0.000 2.017 66 L HA -0.242 4.102 4.340 0.007 0.000 0.208 66 L C 2.623 179.299 176.870 -0.324 0.000 1.073 66 L CA 1.967 56.529 54.840 -0.464 0.000 0.745 66 L CB -0.968 40.824 42.059 -0.444 0.000 0.894 66 L HN 0.150 nan 8.230 nan 0.000 0.432 67 K N 0.887 121.170 120.400 -0.195 0.000 2.032 67 K HA -0.229 4.095 4.320 0.007 0.000 0.209 67 K C 2.139 178.654 176.600 -0.142 0.000 1.048 67 K CA 1.639 57.853 56.287 -0.122 0.000 0.927 67 K CB -0.131 32.339 32.500 -0.050 0.000 0.712 67 K HN 0.264 nan 8.250 nan 0.000 0.441 68 I N 0.830 121.302 120.570 -0.163 0.000 2.676 68 I HA -0.167 4.007 4.170 0.007 0.000 0.259 68 I C 0.283 176.275 176.117 -0.209 0.000 1.194 68 I CA 1.108 62.320 61.300 -0.147 0.000 1.473 68 I CB 0.043 37.986 38.000 -0.096 0.000 1.096 68 I HN 0.243 nan 8.210 nan 0.000 0.443 69 N N 1.135 119.629 118.700 -0.344 0.000 2.230 69 N HA 0.089 4.833 4.740 0.007 0.000 0.202 69 N C -0.495 174.869 175.510 -0.244 0.000 1.119 69 N CA -0.062 52.784 53.050 -0.340 0.000 0.851 69 N CB 0.395 38.538 38.487 -0.574 0.000 0.990 69 N HN 0.170 nan 8.380 nan 0.000 0.497 70 Q N 0.026 119.705 119.800 -0.203 0.000 2.463 70 Q HA -0.185 4.159 4.340 0.007 0.000 0.299 70 Q C -0.893 175.019 176.000 -0.147 0.000 1.353 70 Q CA 0.560 56.278 55.803 -0.142 0.000 0.828 70 Q CB -1.944 26.734 28.738 -0.100 0.000 1.157 70 Q HN 0.499 nan 8.270 nan 0.000 0.436 71 I N 0.833 121.286 120.570 -0.194 0.000 2.330 71 I HA 0.289 4.463 4.170 0.007 0.000 0.289 71 I C 0.680 176.693 176.117 -0.173 0.000 1.001 71 I CA -0.580 60.611 61.300 -0.182 0.000 1.193 71 I CB 1.183 39.050 38.000 -0.221 0.000 1.345 71 I HN 0.143 nan 8.210 nan 0.000 0.461 72 R N 5.189 125.595 120.500 -0.157 0.000 2.389 72 R HA 0.567 4.911 4.340 0.007 0.000 0.295 72 R C -0.476 175.676 176.300 -0.247 0.000 1.075 72 R CA -0.266 55.727 56.100 -0.179 0.000 1.005 72 R CB 0.902 31.092 30.300 -0.184 0.000 0.987 72 R HN 0.762 nan 8.270 nan 0.000 0.452 73 A N 4.429 127.124 122.820 -0.209 0.000 2.305 73 A HA 0.510 4.834 4.320 0.007 0.000 0.322 73 A C -0.602 176.814 177.584 -0.280 0.000 1.187 73 A CA -0.703 51.173 52.037 -0.268 0.000 0.825 73 A CB 1.236 20.138 19.000 -0.163 0.000 1.164 73 A HN 0.606 nan 8.150 nan 0.000 0.498 74 V N -0.129 119.547 119.914 -0.396 0.000 2.769 74 V HA 0.830 4.954 4.120 0.007 0.000 0.312 74 V C -1.190 174.811 176.094 -0.155 0.000 1.061 74 V CA -0.937 61.242 62.300 -0.203 0.000 0.931 74 V CB 1.057 32.736 31.823 -0.241 0.000 1.010 74 V HN 0.724 nan 8.190 nan 0.000 0.433 75 Y N 2.891 123.290 120.300 0.165 0.000 2.524 75 Y HA 0.755 5.309 4.550 0.007 0.000 0.344 75 Y C -2.421 173.461 175.900 -0.031 0.000 1.012 75 Y CA -2.640 55.562 58.100 0.170 0.000 1.068 75 Y CB 2.486 40.988 38.460 0.070 0.000 1.249 75 Y HN 0.497 nan 8.280 nan 0.000 0.468 76 P HA 0.234 nan 4.420 nan 0.000 0.278 76 P C -1.198 175.887 177.300 -0.359 0.000 1.238 76 P CA -0.482 62.180 63.100 -0.731 0.000 0.794 76 P CB 1.356 32.619 31.700 -0.729 0.000 0.955 77 K N 1.259 121.407 120.400 -0.420 0.000 2.501 77 K HA 0.385 4.709 4.320 0.007 0.000 0.252 77 K C -1.012 175.396 176.600 -0.320 0.000 0.934 77 K CA -1.017 55.112 56.287 -0.264 0.000 0.797 77 K CB 2.562 34.971 32.500 -0.151 0.000 1.270 77 K HN 0.235 nan 8.250 nan 0.000 0.431 78 V N 4.203 123.937 119.914 -0.300 0.000 2.644 78 V HA 0.384 4.508 4.120 0.007 0.000 0.295 78 V C 0.682 176.679 176.094 -0.161 0.000 1.053 78 V CA -0.095 62.007 62.300 -0.331 0.000 0.987 78 V CB 0.787 32.372 31.823 -0.397 0.000 1.006 78 V HN 0.757 nan 8.190 nan 0.000 0.472 79 I N 3.902 124.409 120.570 -0.105 0.000 4.471 79 I HA 0.219 4.393 4.170 0.007 0.000 0.326 79 I C 0.669 176.786 176.117 -0.000 0.000 1.300 79 I CA 0.479 61.756 61.300 -0.038 0.000 1.237 79 I CB 0.850 38.840 38.000 -0.017 0.000 1.195 79 I HN 0.739 nan 8.210 nan 0.000 0.427 80 S N -0.527 115.192 115.700 0.032 0.000 2.705 80 S HA 0.229 4.703 4.470 0.007 0.000 0.280 80 S C -0.364 174.330 174.600 0.156 0.000 1.174 80 S CA -0.525 57.716 58.200 0.069 0.000 0.823 80 S CB 1.357 64.595 63.200 0.063 0.000 1.162 80 S HN 0.149 nan 8.310 nan 0.000 0.487 81 D N 0.069 120.546 120.400 0.128 0.000 2.378 81 D HA 0.070 4.714 4.640 0.007 0.000 0.227 81 D C 1.312 177.675 176.300 0.106 0.000 1.012 81 D CA 1.093 55.176 54.000 0.139 0.000 0.905 81 D CB -0.303 40.517 40.800 0.034 0.000 0.895 81 D HN 0.699 nan 8.370 nan 0.000 0.532 82 T N -4.433 110.243 114.554 0.203 0.000 3.028 82 T HA 0.164 4.518 4.350 0.007 0.000 0.262 82 T C 0.397 175.296 174.700 0.331 0.000 0.916 82 T CA -0.478 61.692 62.100 0.116 0.000 0.873 82 T CB 0.155 69.031 68.868 0.014 0.000 1.232 82 T HN -0.002 nan 8.240 nan 0.000 0.529 83 E N 0.638 121.019 120.200 0.302 0.000 2.191 83 E HA 0.746 5.100 4.350 0.007 0.000 0.274 83 E C -1.419 175.189 176.600 0.013 0.000 0.948 83 E CA -0.717 55.795 56.400 0.186 0.000 0.802 83 E CB 2.553 32.317 29.700 0.106 0.000 1.137 83 E HN 0.305 nan 8.360 nan 0.000 0.397 84 I N 3.527 124.082 120.570 -0.024 0.000 2.769 84 I HA 0.463 4.637 4.170 0.007 0.000 0.298 84 I C -1.090 174.938 176.117 -0.149 0.000 1.128 84 I CA -0.818 60.307 61.300 -0.292 0.000 1.031 84 I CB 1.428 39.077 38.000 -0.584 0.000 1.235 84 I HN 0.537 nan 8.210 nan 0.000 0.423 85 I N 1.368 121.777 120.570 -0.267 0.000 3.145 85 I HA 0.605 4.779 4.170 0.007 0.000 0.313 85 I C -1.759 174.161 176.117 -0.328 0.000 1.122 85 I CA -0.698 60.568 61.300 -0.057 0.000 0.987 85 I CB 2.352 40.399 38.000 0.077 0.000 1.236 85 I HN 0.273 nan 8.210 nan 0.000 0.453 86 F N 3.308 123.304 119.950 0.076 0.000 2.508 86 F HA 0.735 5.266 4.527 0.006 0.000 0.325 86 F C -0.306 175.578 175.800 0.139 0.000 1.090 86 F CA -0.697 57.342 58.000 0.065 0.000 0.945 86 F CB 2.069 41.095 39.000 0.044 0.000 1.156 86 F HN 0.437 nan 8.300 nan 0.000 0.463 87 I N -0.873 119.854 120.570 0.262 0.000 2.969 87 I HA 0.636 4.810 4.170 0.007 0.000 0.307 87 I C -0.922 175.290 176.117 0.159 0.000 1.149 87 I CA -1.113 60.329 61.300 0.236 0.000 1.008 87 I CB 1.449 39.546 38.000 0.162 0.000 1.232 87 I HN 0.448 nan 8.210 nan 0.000 0.435 88 D N 2.843 123.317 120.400 0.123 0.000 2.466 88 D HA 0.181 4.825 4.640 0.007 0.000 0.262 88 D C 0.971 177.326 176.300 0.091 0.000 1.177 88 D CA -0.146 53.876 54.000 0.036 0.000 1.035 88 D CB 0.374 41.151 40.800 -0.040 0.000 1.105 88 D HN 0.811 nan 8.370 nan 0.000 0.551 89 Q N -0.363 119.477 119.800 0.067 0.000 2.133 89 Q HA -0.268 4.076 4.340 0.007 0.000 0.208 89 Q C 0.538 176.553 176.000 0.025 0.000 0.991 89 Q CA 1.619 57.438 55.803 0.027 0.000 0.867 89 Q CB -0.605 28.137 28.738 0.007 0.000 0.911 89 Q HN 0.475 nan 8.270 nan 0.000 0.417 90 E N 1.195 121.425 120.200 0.050 0.000 2.321 90 E HA -0.011 4.343 4.350 0.007 0.000 0.189 90 E C 0.154 176.793 176.600 0.064 0.000 1.125 90 E CA 0.922 57.352 56.400 0.049 0.000 1.005 90 E CB -0.270 29.465 29.700 0.058 0.000 1.140 90 E HN 0.611 nan 8.360 nan 0.000 0.457 91 T N -3.117 111.478 114.554 0.068 0.000 6.500 91 T HA -0.294 4.060 4.350 0.007 0.000 0.302 91 T C 0.141 174.908 174.700 0.111 0.000 1.706 91 T CA 0.686 62.830 62.100 0.074 0.000 2.745 91 T CB -2.224 66.669 68.868 0.041 0.000 2.168 91 T HN 0.257 nan 8.240 nan 0.000 1.110 92 N N 2.058 120.856 118.700 0.162 0.000 2.470 92 N HA 0.260 5.005 4.740 0.007 0.000 0.268 92 N C 0.002 175.695 175.510 0.306 0.000 1.136 92 N CA 0.164 53.331 53.050 0.195 0.000 0.961 92 N CB 1.334 39.957 38.487 0.226 0.000 1.067 92 N HN 0.437 nan 8.380 nan 0.000 0.468 93 T N 3.076 117.753 114.554 0.204 0.000 2.794 93 T HA 0.255 4.609 4.350 0.007 0.000 0.296 93 T C -0.070 174.782 174.700 0.253 0.000 0.949 93 T CA 0.088 62.338 62.100 0.251 0.000 1.101 93 T CB -0.058 68.899 68.868 0.148 0.000 0.905 93 T HN 0.150 nan 8.240 nan 0.000 0.516 94 F N 3.005 123.041 119.950 0.145 0.000 2.411 94 F HA 0.333 4.865 4.527 0.007 0.000 0.352 94 F C 0.887 176.805 175.800 0.197 0.000 1.123 94 F CA -1.261 56.822 58.000 0.138 0.000 1.044 94 F CB 1.020 40.086 39.000 0.110 0.000 1.135 94 F HN 0.394 nan 8.300 nan 0.000 0.461 95 E N 4.641 124.975 120.200 0.223 0.000 2.408 95 E HA 0.073 4.427 4.350 0.007 0.000 0.259 95 E C -1.592 175.182 176.600 0.290 0.000 1.110 95 E CA -1.759 54.772 56.400 0.218 0.000 0.929 95 E CB 0.147 29.906 29.700 0.098 0.000 0.971 95 E HN 0.292 nan 8.360 nan 0.000 0.438 96 P HA -0.186 nan 4.420 nan 0.000 0.217 96 P C 0.453 177.921 177.300 0.279 0.000 1.158 96 P CA 1.460 64.737 63.100 0.295 0.000 0.887 96 P CB 0.217 31.892 31.700 -0.041 0.000 0.792 97 N N -1.083 117.715 118.700 0.163 0.000 2.362 97 N HA 0.006 4.750 4.740 0.007 0.000 0.204 97 N C 1.074 176.661 175.510 0.129 0.000 1.166 97 N CA 0.430 53.563 53.050 0.137 0.000 0.831 97 N CB -0.052 38.483 38.487 0.080 0.000 1.008 97 N HN 0.421 nan 8.380 nan 0.000 0.472 98 Q N -0.218 119.683 119.800 0.168 0.000 2.281 98 Q HA 0.298 4.642 4.340 0.007 0.000 0.215 98 Q C 0.041 176.163 176.000 0.202 0.000 0.867 98 Q CA 0.205 56.116 55.803 0.180 0.000 0.940 98 Q CB 1.155 30.012 28.738 0.198 0.000 1.111 98 Q HN 0.315 nan 8.270 nan 0.000 0.513 99 I N 0.796 121.446 120.570 0.135 0.000 2.392 99 I HA 0.145 4.319 4.170 0.007 0.000 0.295 99 I C 0.201 176.291 176.117 -0.044 0.000 0.985 99 I CA -0.433 60.823 61.300 -0.073 0.000 1.221 99 I CB 1.476 39.267 38.000 -0.347 0.000 1.366 99 I HN -0.062 nan 8.210 nan 0.000 0.467 100 D N 2.987 123.316 120.400 -0.117 0.000 2.392 100 D HA 0.114 4.758 4.640 0.007 0.000 0.206 100 D C -0.038 176.257 176.300 -0.008 0.000 1.046 100 D CA 0.659 54.645 54.000 -0.022 0.000 0.865 100 D CB 0.833 41.623 40.800 -0.016 0.000 0.969 100 D HN 0.427 nan 8.370 nan 0.000 0.509 101 C N 0.235 119.425 119.300 -0.182 0.000 3.171 101 C HA 0.581 5.045 4.460 0.007 0.000 0.336 101 C C -2.004 172.778 174.990 -0.347 0.000 1.198 101 C CA -0.849 58.130 59.018 -0.065 0.000 1.319 101 C CB 0.347 28.102 27.740 0.024 0.000 1.682 101 C HN -0.017 nan 8.230 nan 0.000 0.497 102 F N 4.898 124.820 119.950 -0.046 0.000 2.499 102 F HA 0.583 5.114 4.527 0.006 0.000 0.333 102 F C -0.003 175.765 175.800 -0.054 0.000 1.138 102 F CA -0.625 57.336 58.000 -0.065 0.000 0.945 102 F CB 1.386 40.368 39.000 -0.031 0.000 1.181 102 F HN 0.309 nan 8.300 nan 0.000 0.435 103 L N 5.668 126.947 121.223 0.094 0.000 2.264 103 L HA 0.501 4.845 4.340 0.007 0.000 0.287 103 L C -0.467 176.543 176.870 0.233 0.000 1.039 103 L CA -0.369 54.538 54.840 0.112 0.000 0.829 103 L CB 0.614 42.741 42.059 0.114 0.000 1.211 103 L HN 0.522 nan 8.230 nan 0.000 0.427 104 I N 5.799 126.396 120.570 0.044 0.000 2.331 104 I HA 0.348 4.522 4.170 0.007 0.000 0.292 104 I C -1.904 174.022 176.117 -0.318 0.000 0.998 104 I CA -1.911 59.263 61.300 -0.210 0.000 1.267 104 I CB 1.603 39.361 38.000 -0.403 0.000 1.386 104 I HN 0.352 nan 8.210 nan 0.000 0.476 105 P HA 0.432 nan 4.420 nan 0.000 0.276 105 P C -1.241 175.818 177.300 -0.403 0.000 1.252 105 P CA -0.286 62.359 63.100 -0.758 0.000 0.802 105 P CB 1.521 32.446 31.700 -1.290 0.000 1.035 106 L N -1.483 119.567 121.223 -0.290 0.000 2.838 106 L HA 0.458 4.802 4.340 0.007 0.000 0.266 106 L C 0.184 176.939 176.870 -0.192 0.000 1.040 106 L CA -0.736 53.983 54.840 -0.202 0.000 0.906 106 L CB 0.246 42.211 42.059 -0.157 0.000 1.501 106 L HN 0.061 nan 8.230 nan 0.000 0.407 107 V N -0.809 118.970 119.914 -0.225 0.000 3.379 107 V HA 0.758 4.882 4.120 0.007 0.000 0.249 107 V C 0.880 176.906 176.094 -0.114 0.000 1.184 107 V CA 0.828 62.982 62.300 -0.243 0.000 1.106 107 V CB 0.477 32.037 31.823 -0.438 0.000 0.826 107 V HN 1.150 nan 8.190 nan 0.000 0.465 108 G N 0.368 109.133 108.800 -0.058 0.000 2.673 108 G HA2 0.596 4.561 3.960 0.007 0.000 0.292 108 G HA3 0.596 4.561 3.960 0.007 0.000 0.292 108 G C -1.798 173.279 174.900 0.295 0.000 1.450 108 G CA -0.463 44.681 45.100 0.074 0.000 0.837 108 G HN 0.187 nan 8.290 nan 0.000 0.505 109 F N -0.068 119.982 119.950 0.167 0.000 2.619 109 F HA 0.781 5.317 4.527 0.015 0.000 0.308 109 F C -0.703 175.226 175.800 0.215 0.000 1.097 109 F CA -1.692 56.452 58.000 0.239 0.000 0.953 109 F CB 1.170 40.202 39.000 0.053 0.000 1.287 109 F HN 0.679 nan 8.300 nan 0.000 0.446 110 N N 0.887 119.595 118.700 0.012 0.000 2.725 110 N HA 0.323 5.067 4.740 0.007 0.000 0.312 110 N C 0.349 175.780 175.510 -0.132 0.000 1.295 110 N CA -0.491 52.404 53.050 -0.259 0.000 0.914 110 N CB 0.626 38.794 38.487 -0.533 0.000 1.177 110 N HN 0.789 nan 8.380 nan 0.000 0.601 111 K N -1.739 118.578 120.400 -0.137 0.000 2.360 111 K HA -0.055 4.269 4.320 0.007 0.000 0.201 111 K C -0.505 176.098 176.600 0.005 0.000 1.046 111 K CA 1.601 57.858 56.287 -0.051 0.000 0.945 111 K CB -0.315 32.146 32.500 -0.065 0.000 0.750 111 K HN 0.506 nan 8.250 nan 0.000 0.464 112 D N 0.556 120.970 120.400 0.022 0.000 2.463 112 D HA 0.113 4.757 4.640 0.007 0.000 0.224 112 D C -0.490 175.800 176.300 -0.017 0.000 1.174 112 D CA -0.211 53.827 54.000 0.063 0.000 0.829 112 D CB 0.411 41.316 40.800 0.175 0.000 0.993 112 D HN 0.169 nan 8.370 nan 0.000 0.497 113 N N -0.604 118.112 118.700 0.027 0.000 2.863 113 N HA -0.225 4.519 4.740 0.007 0.000 0.245 113 N C -0.744 174.721 175.510 -0.075 0.000 1.001 113 N CA 0.677 53.722 53.050 -0.008 0.000 0.901 113 N CB -1.474 36.944 38.487 -0.116 0.000 1.124 113 N HN 0.362 nan 8.380 nan 0.000 0.582 114 Y N 1.283 121.605 120.300 0.036 0.000 2.357 114 Y HA 0.191 4.743 4.550 0.004 0.000 0.340 114 Y C 1.700 177.771 175.900 0.284 0.000 1.260 114 Y CA 0.069 58.222 58.100 0.089 0.000 1.425 114 Y CB 0.592 39.044 38.460 -0.013 0.000 1.326 114 Y HN 0.094 nan 8.280 nan 0.000 0.580 115 R N 1.484 122.251 120.500 0.445 0.000 2.892 115 R HA 0.796 5.140 4.340 0.007 0.000 0.265 115 R C -2.227 174.221 176.300 0.246 0.000 1.025 115 R CA -1.126 55.191 56.100 0.362 0.000 0.982 115 R CB 1.386 31.764 30.300 0.129 0.000 1.185 115 R HN 0.572 nan 8.270 nan 0.000 0.484 116 L N 1.506 122.725 121.223 -0.006 0.000 2.349 116 L HA 0.660 5.004 4.340 0.007 0.000 0.278 116 L C -0.409 176.352 176.870 -0.182 0.000 0.996 116 L CA -0.043 54.644 54.840 -0.255 0.000 0.825 116 L CB 1.820 43.517 42.059 -0.603 0.000 1.243 116 L HN 0.938 nan 8.230 nan 0.000 0.412 117 G N 2.963 111.693 108.800 -0.116 0.000 2.940 117 G HA2 0.244 4.208 3.960 0.007 0.000 0.164 117 G HA3 0.244 4.208 3.960 0.007 0.000 0.164 117 G C -0.050 174.728 174.900 -0.205 0.000 1.326 117 G CA -0.253 44.784 45.100 -0.106 0.000 1.020 117 G HN 0.491 nan 8.290 nan 0.000 0.586 118 F N 0.435 120.406 119.950 0.034 0.000 2.765 118 F HA 0.319 4.853 4.527 0.011 0.000 0.302 118 F C 2.008 177.808 175.800 0.000 0.000 1.111 118 F CA 0.941 58.953 58.000 0.021 0.000 1.359 118 F CB 0.957 39.984 39.000 0.045 0.000 1.097 118 F HN 0.699 nan 8.300 nan 0.000 0.577 119 G N -0.287 108.585 108.800 0.121 0.000 2.376 119 G HA2 -0.310 3.654 3.960 0.007 0.000 0.208 119 G HA3 -0.310 3.654 3.960 0.007 0.000 0.208 119 G C 1.326 176.208 174.900 -0.031 0.000 1.032 119 G CA 0.084 45.213 45.100 0.048 0.000 0.641 119 G HN 0.163 nan 8.290 nan 0.000 0.503 120 K N 0.853 121.195 120.400 -0.096 0.000 2.211 120 K HA 0.323 4.647 4.320 0.007 0.000 0.204 120 K C 1.886 178.275 176.600 -0.350 0.000 1.047 120 K CA 1.670 57.759 56.287 -0.330 0.000 0.935 120 K CB -0.578 31.507 32.500 -0.691 0.000 0.728 120 K HN 1.717 nan 8.250 nan 0.000 0.452 121 G N -0.357 108.347 108.800 -0.161 0.000 2.198 121 G HA2 -0.320 3.644 3.960 0.007 0.000 0.257 121 G HA3 -0.320 3.644 3.960 0.007 0.000 0.257 121 G C 0.542 175.446 174.900 0.006 0.000 1.042 121 G CA 0.441 45.523 45.100 -0.030 0.000 0.791 121 G HN 0.336 nan 8.290 nan 0.000 0.502 122 Y N -1.172 119.180 120.300 0.088 0.000 2.097 122 Y HA -0.168 4.386 4.550 0.006 0.000 0.282 122 Y C 2.772 178.697 175.900 0.040 0.000 1.152 122 Y CA 2.072 60.178 58.100 0.011 0.000 1.136 122 Y CB -0.357 38.037 38.460 -0.110 0.000 0.975 122 Y HN 0.419 nan 8.280 nan 0.000 0.498 123 Y N 0.140 120.622 120.300 0.303 0.000 2.224 123 Y HA -0.263 4.292 4.550 0.009 0.000 0.289 123 Y C 2.194 178.227 175.900 0.222 0.000 1.146 123 Y CA 1.329 59.580 58.100 0.251 0.000 1.182 123 Y CB -0.363 38.210 38.460 0.189 0.000 0.983 123 Y HN 0.178 nan 8.280 nan 0.000 0.524 124 D N -0.269 120.338 120.400 0.345 0.000 2.144 124 D HA -0.152 4.492 4.640 0.007 0.000 0.199 124 D C 2.157 178.589 176.300 0.220 0.000 0.984 124 D CA 1.193 55.364 54.000 0.285 0.000 0.834 124 D CB -0.188 40.810 40.800 0.329 0.000 0.955 124 D HN 0.347 nan 8.370 nan 0.000 0.465 125 R N -0.781 119.833 120.500 0.190 0.000 2.062 125 R HA -0.102 4.242 4.340 0.007 0.000 0.229 125 R C 2.327 178.716 176.300 0.150 0.000 1.128 125 R CA 0.723 56.907 56.100 0.140 0.000 0.960 125 R CB -0.326 30.041 30.300 0.112 0.000 0.855 125 R HN 0.235 nan 8.270 nan 0.000 0.432 126 Y N 1.362 121.716 120.300 0.090 0.000 2.109 126 Y HA -0.170 4.384 4.550 0.007 0.000 0.285 126 Y C 1.954 177.873 175.900 0.032 0.000 1.131 126 Y CA 1.540 59.686 58.100 0.077 0.000 1.121 126 Y CB -0.201 38.315 38.460 0.092 0.000 0.987 126 Y HN -0.044 nan 8.280 nan 0.000 0.495 127 L N 0.064 121.447 121.223 0.266 0.000 2.351 127 L HA -0.286 4.058 4.340 0.007 0.000 0.220 127 L C 2.500 179.360 176.870 -0.016 0.000 1.127 127 L CA 1.368 56.244 54.840 0.061 0.000 0.786 127 L CB -0.496 41.608 42.059 0.074 0.000 0.914 127 L HN 0.436 nan 8.230 nan 0.000 0.443 128 M N -0.655 118.954 119.600 0.016 0.000 2.549 128 M HA -0.199 4.285 4.480 0.007 0.000 0.260 128 M C 1.830 178.104 176.300 -0.043 0.000 1.076 128 M CA 1.473 56.777 55.300 0.006 0.000 1.090 128 M CB 0.067 32.691 32.600 0.040 0.000 1.418 128 M HN 0.288 nan 8.290 nan 0.000 0.486 129 Q N 0.039 119.769 119.800 -0.117 0.000 2.424 129 Q HA 0.173 4.517 4.340 0.007 0.000 0.204 129 Q C -0.059 175.885 176.000 -0.094 0.000 0.933 129 Q CA -0.048 55.674 55.803 -0.136 0.000 0.929 129 Q CB 0.159 28.742 28.738 -0.257 0.000 1.037 129 Q HN 0.477 nan 8.270 nan 0.000 0.511 130 L N 1.553 122.727 121.223 -0.083 0.000 2.499 130 L HA 0.025 4.369 4.340 0.007 0.000 0.273 130 L C 0.908 177.778 176.870 0.001 0.000 1.195 130 L CA 0.459 55.284 54.840 -0.025 0.000 0.882 130 L CB 0.384 42.421 42.059 -0.037 0.000 1.133 130 L HN 0.175 nan 8.230 nan 0.000 0.483 131 T N -1.776 112.792 114.554 0.023 0.000 3.144 131 T HA 0.212 4.566 4.350 0.007 0.000 0.290 131 T C 1.009 175.730 174.700 0.035 0.000 0.966 131 T CA -0.478 61.636 62.100 0.023 0.000 0.907 131 T CB 0.157 69.034 68.868 0.016 0.000 1.152 131 T HN 0.558 nan 8.240 nan 0.000 0.532 132 R N 0.779 121.311 120.500 0.052 0.000 2.546 132 R HA 0.279 4.623 4.340 0.007 0.000 0.320 132 R C -0.103 176.233 176.300 0.061 0.000 1.021 132 R CA -0.273 55.861 56.100 0.057 0.000 1.088 132 R CB 0.164 30.506 30.300 0.070 0.000 1.278 132 R HN 0.171 nan 8.270 nan 0.000 0.557 133 Q N 0.088 119.922 119.800 0.055 0.000 2.481 133 Q HA -0.205 4.139 4.340 0.007 0.000 0.272 133 Q C -1.010 175.039 176.000 0.081 0.000 1.157 133 Q CA 0.837 56.672 55.803 0.055 0.000 0.935 133 Q CB -1.870 26.894 28.738 0.044 0.000 1.338 133 Q HN 0.345 nan 8.270 nan 0.000 0.494 134 Q N 0.772 120.640 119.800 0.113 0.000 2.289 134 Q HA 0.280 4.624 4.340 0.007 0.000 0.273 134 Q C -2.100 174.002 176.000 0.171 0.000 1.029 134 Q CA -1.191 54.715 55.803 0.172 0.000 0.896 134 Q CB 0.338 29.254 28.738 0.297 0.000 1.182 134 Q HN 0.090 nan 8.270 nan 0.000 0.385 135 P HA -0.079 nan 4.420 nan 0.000 0.264 135 P C -1.019 176.367 177.300 0.143 0.000 1.183 135 P CA 0.261 63.450 63.100 0.148 0.000 0.763 135 P CB 0.501 32.332 31.700 0.218 0.000 0.807 136 K N 3.767 124.202 120.400 0.058 0.000 2.414 136 K HA 0.413 4.737 4.320 0.007 0.000 0.251 136 K C -0.419 176.152 176.600 -0.047 0.000 1.037 136 K CA -0.280 56.025 56.287 0.031 0.000 0.980 136 K CB 0.595 33.081 32.500 -0.023 0.000 1.280 136 K HN 0.420 nan 8.250 nan 0.000 0.451 137 I N 1.956 122.488 120.570 -0.063 0.000 2.330 137 I HA 0.230 4.405 4.170 0.007 0.000 0.289 137 I C 0.771 176.782 176.117 -0.176 0.000 1.001 137 I CA -0.729 60.466 61.300 -0.175 0.000 1.193 137 I CB 1.630 39.453 38.000 -0.295 0.000 1.345 137 I HN 0.527 nan 8.210 nan 0.000 0.461 138 G N 7.234 115.896 108.800 -0.229 0.000 2.415 138 G HA2 0.521 4.485 3.960 0.007 0.000 0.269 138 G HA3 0.521 4.485 3.960 0.007 0.000 0.269 138 G C -0.352 174.365 174.900 -0.306 0.000 1.209 138 G CA -0.373 44.570 45.100 -0.261 0.000 0.835 138 G HN 0.375 nan 8.290 nan 0.000 0.534 139 I N 1.307 121.718 120.570 -0.266 0.000 2.354 139 I HA 0.690 4.864 4.170 0.007 0.000 0.292 139 I C 0.411 176.297 176.117 -0.384 0.000 0.989 139 I CA -0.901 60.222 61.300 -0.295 0.000 1.188 139 I CB 0.645 38.552 38.000 -0.156 0.000 1.342 139 I HN 0.664 nan 8.210 nan 0.000 0.457 140 A N 5.769 128.305 122.820 -0.473 0.000 2.586 140 A HA 0.707 5.031 4.320 0.007 0.000 0.290 140 A C -1.959 175.314 177.584 -0.518 0.000 1.086 140 A CA -0.601 51.135 52.037 -0.502 0.000 0.665 140 A CB 0.944 19.692 19.000 -0.419 0.000 1.279 140 A HN 0.467 nan 8.150 nan 0.000 0.423 141 Y N 0.577 120.678 120.300 -0.333 0.000 2.308 141 Y HA 0.377 4.929 4.550 0.004 0.000 0.329 141 Y C 1.944 177.644 175.900 -0.333 0.000 1.111 141 Y CA 0.814 58.691 58.100 -0.371 0.000 1.179 141 Y CB 2.011 40.070 38.460 -0.668 0.000 1.201 141 Y HN 0.843 nan 8.280 nan 0.000 0.483 142 S N 2.903 118.650 115.700 0.079 0.000 2.389 142 S HA -0.302 4.172 4.470 0.007 0.000 0.231 142 S C 1.660 176.365 174.600 0.176 0.000 1.052 142 S CA 2.319 60.618 58.200 0.164 0.000 1.053 142 S CB -0.555 62.764 63.200 0.198 0.000 0.886 142 S HN 0.681 nan 8.310 nan 0.000 0.456 143 F N 0.847 120.902 119.950 0.175 0.000 2.805 143 F HA 0.324 4.849 4.527 -0.004 0.000 0.301 143 F C 1.721 177.591 175.800 0.116 0.000 1.196 143 F CA 0.058 58.124 58.000 0.110 0.000 1.439 143 F CB -0.698 38.342 39.000 0.068 0.000 1.117 143 F HN 0.207 nan 8.300 nan 0.000 0.581 144 Q N 1.099 120.804 119.800 -0.158 0.000 2.320 144 Q HA 0.050 4.394 4.340 0.007 0.000 0.201 144 Q C 0.467 176.445 176.000 -0.035 0.000 0.910 144 Q CA -0.098 55.684 55.803 -0.035 0.000 0.946 144 Q CB 0.163 28.877 28.738 -0.040 0.000 1.062 144 Q HN 0.454 nan 8.270 nan 0.000 0.503 145 K N 0.369 120.617 120.400 -0.254 0.000 2.326 145 K HA 0.331 4.655 4.320 0.007 0.000 0.275 145 K C -0.401 176.001 176.600 -0.330 0.000 1.018 145 K CA 0.098 55.901 56.287 -0.808 0.000 0.962 145 K CB 0.599 32.745 32.500 -0.590 0.000 0.953 145 K HN 0.118 nan 8.250 nan 0.000 0.475 146 G N 1.848 110.481 108.800 -0.277 0.000 2.704 146 G HA2 0.152 4.116 3.960 0.007 0.000 0.293 146 G HA3 0.152 4.116 3.960 0.007 0.000 0.293 146 G C -1.792 173.113 174.900 0.008 0.000 1.421 146 G CA -0.568 44.509 45.100 -0.038 0.000 0.870 146 G HN 0.594 nan 8.290 nan 0.000 0.492 147 D N 0.604 121.021 120.400 0.029 0.000 2.518 147 D HA 0.489 5.133 4.640 0.007 0.000 0.230 147 D C -0.454 175.883 176.300 0.061 0.000 1.138 147 D CA -0.458 53.529 54.000 -0.021 0.000 0.964 147 D CB -0.149 40.628 40.800 -0.037 0.000 1.011 147 D HN 0.266 nan 8.370 nan 0.000 0.517 148 F N 0.777 120.683 119.950 -0.074 0.000 2.593 148 F HA 0.618 5.147 4.527 0.002 0.000 0.320 148 F C -1.361 174.384 175.800 -0.092 0.000 1.060 148 F CA -1.404 56.554 58.000 -0.071 0.000 0.940 148 F CB 0.994 39.958 39.000 -0.059 0.000 1.268 148 F HN -0.127 nan 8.300 nan 0.000 0.475 149 L N 2.825 123.997 121.223 -0.085 0.000 2.295 149 L HA 0.678 5.022 4.340 0.007 0.000 0.285 149 L C 0.363 177.102 176.870 -0.218 0.000 1.035 149 L CA -1.191 53.498 54.840 -0.251 0.000 0.806 149 L CB 1.574 43.533 42.059 -0.166 0.000 1.214 149 L HN 1.014 nan 8.230 nan 0.000 0.426 150 A N 3.041 125.574 122.820 -0.478 0.000 2.462 150 A HA 0.164 4.488 4.320 0.007 0.000 0.243 150 A C -0.247 177.052 177.584 -0.474 0.000 1.076 150 A CA -0.291 51.435 52.037 -0.518 0.000 0.773 150 A CB 0.030 18.246 19.000 -1.306 0.000 1.010 150 A HN 0.685 nan 8.150 nan 0.000 0.493 151 D N 2.232 122.308 120.400 -0.539 0.000 2.340 151 D HA 0.301 4.945 4.640 0.007 0.000 0.251 151 D C -1.583 174.236 176.300 -0.802 0.000 1.080 151 D CA -1.362 52.128 54.000 -0.850 0.000 0.971 151 D CB 0.938 40.770 40.800 -1.612 0.000 1.137 151 D HN 0.199 nan 8.370 nan 0.000 0.475 152 P HA -0.111 nan 4.420 nan 0.000 0.220 152 P C 0.867 178.102 177.300 -0.108 0.000 1.144 152 P CA 1.156 64.089 63.100 -0.277 0.000 0.800 152 P CB 0.003 31.634 31.700 -0.114 0.000 0.772 153 W N -1.836 119.490 121.300 0.042 0.000 3.278 153 W HA 0.305 4.970 4.660 0.008 0.000 0.308 153 W C -0.674 175.904 176.519 0.099 0.000 1.253 153 W CA -0.489 56.893 57.345 0.061 0.000 1.759 153 W CB -1.138 28.350 29.460 0.047 0.000 1.093 153 W HN -0.268 nan 8.180 nan 0.000 0.648 154 D N 2.063 122.463 120.400 -0.000 0.000 2.371 154 D HA 0.099 4.743 4.640 0.007 0.000 0.256 154 D C 0.140 176.614 176.300 0.290 0.000 1.193 154 D CA 0.088 54.209 54.000 0.203 0.000 0.881 154 D CB 1.907 42.792 40.800 0.141 0.000 1.143 154 D HN -0.193 nan 8.370 nan 0.000 0.473 155 V N 3.317 123.381 119.914 0.250 0.000 2.555 155 V HA -0.031 4.093 4.120 0.007 0.000 0.286 155 V C 1.756 177.888 176.094 0.064 0.000 1.044 155 V CA -0.035 62.357 62.300 0.153 0.000 1.026 155 V CB 1.394 33.290 31.823 0.123 0.000 0.981 155 V HN 0.566 nan 8.190 nan 0.000 0.480 156 Q N 4.444 124.172 119.800 -0.120 0.000 2.224 156 Q HA 0.026 4.370 4.340 0.007 0.000 0.203 156 Q C 0.023 175.793 176.000 -0.382 0.000 0.970 156 Q CA 0.603 56.064 55.803 -0.569 0.000 0.865 156 Q CB 0.079 28.415 28.738 -0.670 0.000 0.922 156 Q HN 0.688 nan 8.270 nan 0.000 0.445 157 L N 1.235 122.345 121.223 -0.188 0.000 1.152 157 L HA -0.206 4.138 4.340 0.007 0.000 0.395 157 L C -0.225 176.560 176.870 -0.143 0.000 1.003 157 L CA 0.045 54.798 54.840 -0.144 0.000 1.222 157 L CB -0.365 41.609 42.059 -0.141 0.000 0.742 157 L HN 0.360 nan 8.230 nan 0.000 0.402 158 D N 1.692 122.035 120.400 -0.096 0.000 2.277 158 D HA 0.175 4.819 4.640 0.007 0.000 0.208 158 D C 0.462 176.713 176.300 -0.081 0.000 0.962 158 D CA 1.201 55.160 54.000 -0.069 0.000 0.865 158 D CB 0.561 41.349 40.800 -0.020 0.000 0.939 158 D HN 0.296 nan 8.370 nan 0.000 0.510 159 L N -0.337 120.811 121.223 -0.124 0.000 2.794 159 L HA 0.298 4.642 4.340 0.007 0.000 0.261 159 L C -2.200 174.536 176.870 -0.225 0.000 0.989 159 L CA -0.613 54.137 54.840 -0.150 0.000 0.900 159 L CB 2.224 44.191 42.059 -0.154 0.000 1.473 159 L HN -0.311 nan 8.230 nan 0.000 0.414 160 I N 4.518 124.934 120.570 -0.257 0.000 2.495 160 I HA 0.360 4.534 4.170 0.007 0.000 0.277 160 I C -0.423 175.461 176.117 -0.388 0.000 1.045 160 I CA -0.161 60.885 61.300 -0.424 0.000 1.135 160 I CB 1.145 38.733 38.000 -0.686 0.000 1.241 160 I HN 0.494 nan 8.210 nan 0.000 0.469 161 I N 7.610 127.965 120.570 -0.359 0.000 2.379 161 I HA 0.117 4.291 4.170 0.007 0.000 0.290 161 I C 0.462 176.392 176.117 -0.312 0.000 1.063 161 I CA 0.113 61.237 61.300 -0.294 0.000 1.351 161 I CB 0.181 38.005 38.000 -0.293 0.000 1.410 161 I HN 0.598 nan 8.210 nan 0.000 0.505 162 N N 4.292 122.849 118.700 -0.238 0.000 3.102 162 N HA 0.183 4.927 4.740 0.007 0.000 0.299 162 N C -0.031 175.416 175.510 -0.104 0.000 1.482 162 N CA -0.693 52.235 53.050 -0.204 0.000 0.785 162 N CB 0.685 39.065 38.487 -0.177 0.000 1.680 162 N HN 0.473 nan 8.380 nan 0.000 0.594 163 D N -1.163 119.213 120.400 -0.041 0.000 2.219 163 D HA -0.039 4.605 4.640 0.007 0.000 0.205 163 D C -0.467 175.848 176.300 0.024 0.000 0.970 163 D CA 0.732 54.735 54.000 0.004 0.000 0.851 163 D CB -0.025 40.821 40.800 0.076 0.000 0.943 163 D HN 0.739 nan 8.370 nan 0.000 0.488 164 E N 0.000 120.225 120.200 0.041 0.000 2.725 164 E HA 0.000 4.354 4.350 0.007 0.000 0.291 164 E CA 0.000 56.431 56.400 0.052 0.000 0.976 164 E CB 0.000 29.717 29.700 0.028 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440