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 1g16_1_D DATA FIRST_RESID 20 DATA SEQUENCE IXKILLIGDS GVGKSCLLVR FVEDKFNPXX XXXXXIDFKI KTVDINGKKV DATA SEQUENCE KLQIWDTAGQ ERFRTITTAY YRGAXGIILV YDITDERTFT NIKQWFKTVN DATA SEQUENCE EHANDEAQLL LVGNKSDXET RVVTADQGEA LAKELGIPFI ESSAKNDDNV DATA SEQUENCE NEIFFTLAKL IQEKIDS 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 20 I HA 0.000 nan 4.170 nan 0.000 0.288 20 I C 0.000 176.104 176.117 -0.021 0.000 1.063 20 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 20 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 23 I N 4.898 125.524 120.570 0.092 0.000 2.465 23 I HA 0.378 4.550 4.170 0.004 0.000 0.291 23 I C -0.993 175.201 176.117 0.127 0.000 1.014 23 I CA -1.216 60.139 61.300 0.091 0.000 1.093 23 I CB 1.590 39.677 38.000 0.145 0.000 1.267 23 I HN 0.381 nan 8.210 nan 0.000 0.431 24 L N 6.743 127.991 121.223 0.042 0.000 2.334 24 L HA 0.546 4.888 4.340 0.004 0.000 0.276 24 L C -0.533 176.383 176.870 0.076 0.000 1.014 24 L CA -0.403 54.464 54.840 0.045 0.000 0.815 24 L CB 1.651 43.639 42.059 -0.118 0.000 1.268 24 L HN 0.399 nan 8.230 nan 0.000 0.428 25 L N 4.359 125.647 121.223 0.107 0.000 2.298 25 L HA 0.582 4.924 4.340 0.004 0.000 0.284 25 L C -0.637 176.222 176.870 -0.019 0.000 1.013 25 L CA -0.026 54.844 54.840 0.050 0.000 0.824 25 L CB 1.142 43.256 42.059 0.092 0.000 1.221 25 L HN 0.453 nan 8.230 nan 0.000 0.418 26 I N 2.242 122.744 120.570 -0.114 0.000 2.740 26 I HA 0.899 5.071 4.170 0.004 0.000 0.303 26 I C 0.334 176.110 176.117 -0.568 0.000 1.044 26 I CA -0.616 60.483 61.300 -0.335 0.000 1.064 26 I CB 2.240 40.097 38.000 -0.238 0.000 1.249 26 I HN 0.669 nan 8.210 nan 0.000 0.433 27 G N 2.951 111.111 108.800 -1.066 0.000 2.352 27 G HA2 0.083 4.046 3.960 0.004 0.000 0.302 27 G HA3 0.083 4.046 3.960 0.004 0.000 0.302 27 G C -1.940 172.703 174.900 -0.427 0.000 1.370 27 G CA -0.952 43.576 45.100 -0.954 0.000 0.918 27 G HN 0.436 nan 8.290 nan 0.000 0.610 28 D N 0.101 120.578 120.400 0.130 0.000 2.400 28 D HA 0.410 5.052 4.640 0.004 0.000 0.238 28 D C 1.006 177.396 176.300 0.150 0.000 1.157 28 D CA 0.551 54.741 54.000 0.317 0.000 0.889 28 D CB 1.351 42.351 40.800 0.334 0.000 1.199 28 D HN 0.453 nan 8.370 nan 0.000 0.436 29 S N -0.235 115.559 115.700 0.156 0.000 2.562 29 S HA 0.384 4.856 4.470 0.004 0.000 0.281 29 S C 1.285 175.943 174.600 0.097 0.000 1.333 29 S CA 0.537 58.797 58.200 0.101 0.000 1.052 29 S CB 0.325 63.584 63.200 0.099 0.000 0.884 29 S HN 0.683 nan 8.310 nan 0.000 0.506 30 G N 1.873 110.719 108.800 0.076 0.000 2.175 30 G HA2 -0.288 3.675 3.960 0.004 0.000 0.244 30 G HA3 -0.288 3.675 3.960 0.004 0.000 0.244 30 G C 0.755 175.705 174.900 0.084 0.000 0.982 30 G CA 0.620 45.767 45.100 0.078 0.000 0.641 30 G HN 1.692 nan 8.290 nan 0.000 0.527 31 V N -1.996 117.968 119.914 0.084 0.000 3.129 31 V HA 0.543 4.666 4.120 0.004 0.000 0.259 31 V C 1.870 178.000 176.094 0.060 0.000 1.116 31 V CA 1.655 64.003 62.300 0.080 0.000 1.127 31 V CB -0.129 31.747 31.823 0.088 0.000 0.742 31 V HN 2.275 nan 8.190 nan 0.000 0.474 32 G N 0.189 109.028 108.800 0.065 0.000 2.141 32 G HA2 -0.189 3.774 3.960 0.004 0.000 0.164 32 G HA3 -0.189 3.774 3.960 0.004 0.000 0.164 32 G C 0.513 175.458 174.900 0.074 0.000 1.009 32 G CA 0.260 45.410 45.100 0.083 0.000 0.677 32 G HN 0.456 nan 8.290 nan 0.000 0.508 33 K N 0.417 120.849 120.400 0.052 0.000 2.026 33 K HA -0.034 4.288 4.320 0.004 0.000 0.208 33 K C 2.594 179.246 176.600 0.088 0.000 1.048 33 K CA 1.724 58.044 56.287 0.055 0.000 0.929 33 K CB -0.217 32.296 32.500 0.022 0.000 0.713 33 K HN 0.309 nan 8.250 nan 0.000 0.439 34 S N 0.756 116.499 115.700 0.071 0.000 2.383 34 S HA -0.137 4.335 4.470 0.004 0.000 0.227 34 S C 2.177 176.830 174.600 0.088 0.000 1.026 34 S CA 0.954 59.195 58.200 0.068 0.000 0.981 34 S CB -0.302 62.919 63.200 0.036 0.000 0.818 34 S HN 0.359 nan 8.310 nan 0.000 0.472 35 C N 1.207 120.572 119.300 0.108 0.000 2.432 35 C HA 0.110 4.573 4.460 0.004 0.000 0.280 35 C C 2.426 177.541 174.990 0.207 0.000 1.353 35 C CA 0.337 59.458 59.018 0.171 0.000 1.766 35 C CB -1.423 26.480 27.740 0.272 0.000 1.924 35 C HN 0.524 nan 8.230 nan 0.000 0.509 36 L N -0.283 121.049 121.223 0.182 0.000 2.072 36 L HA -0.098 4.245 4.340 0.004 0.000 0.205 36 L C 2.477 179.514 176.870 0.278 0.000 1.079 36 L CA 0.825 55.795 54.840 0.217 0.000 0.752 36 L CB -0.529 41.638 42.059 0.181 0.000 0.906 36 L HN 0.278 nan 8.230 nan 0.000 0.436 37 L N -0.694 120.668 121.223 0.232 0.000 2.056 37 L HA -0.132 4.211 4.340 0.004 0.000 0.207 37 L C 2.342 179.284 176.870 0.119 0.000 1.078 37 L CA 1.662 56.611 54.840 0.182 0.000 0.749 37 L CB -0.428 41.715 42.059 0.140 0.000 0.901 37 L HN -0.071 nan 8.230 nan 0.000 0.433 38 V N -0.014 119.961 119.914 0.101 0.000 2.343 38 V HA -0.267 3.856 4.120 0.004 0.000 0.247 38 V C 2.797 178.942 176.094 0.085 0.000 1.051 38 V CA 1.865 64.202 62.300 0.062 0.000 1.036 38 V CB -0.744 31.107 31.823 0.047 0.000 0.654 38 V HN 0.510 nan 8.190 nan 0.000 0.451 39 R N 0.233 120.825 120.500 0.154 0.000 2.081 39 R HA -0.185 4.158 4.340 0.004 0.000 0.235 39 R C 2.030 178.429 176.300 0.163 0.000 1.131 39 R CA 1.902 58.101 56.100 0.165 0.000 0.960 39 R CB -0.962 29.456 30.300 0.197 0.000 0.856 39 R HN 0.440 nan 8.270 nan 0.000 0.436 40 F N -0.214 119.738 119.950 0.004 0.000 2.146 40 F HA -0.049 4.479 4.527 0.003 0.000 0.298 40 F C 1.673 177.405 175.800 -0.113 0.000 1.096 40 F CA 1.430 59.381 58.000 -0.081 0.000 1.275 40 F CB -0.216 38.574 39.000 -0.350 0.000 1.008 40 F HN -0.083 nan 8.300 nan 0.000 0.480 41 V N -0.226 119.531 119.914 -0.262 0.000 2.500 41 V HA -0.094 4.028 4.120 0.004 0.000 0.243 41 V C 1.575 177.551 176.094 -0.198 0.000 1.039 41 V CA 1.786 63.877 62.300 -0.348 0.000 1.053 41 V CB -0.429 31.258 31.823 -0.227 0.000 0.695 41 V HN 0.252 nan 8.190 nan 0.000 0.463 42 E N -0.688 119.453 120.200 -0.099 0.000 2.498 42 E HA 0.057 4.409 4.350 0.004 0.000 0.203 42 E C 0.243 176.827 176.600 -0.027 0.000 1.013 42 E CA 0.132 56.495 56.400 -0.061 0.000 0.927 42 E CB 0.320 29.995 29.700 -0.041 0.000 1.012 42 E HN 0.394 nan 8.360 nan 0.000 0.482 43 D N 1.871 122.266 120.400 -0.008 0.000 2.701 43 D HA -0.180 4.462 4.640 0.004 0.000 0.235 43 D C -0.791 175.540 176.300 0.051 0.000 1.155 43 D CA 1.156 55.174 54.000 0.030 0.000 0.649 43 D CB -0.612 40.193 40.800 0.008 0.000 1.050 43 D HN 0.225 nan 8.370 nan 0.000 0.425 44 K N -0.100 120.344 120.400 0.072 0.000 2.443 44 K HA 0.567 4.890 4.320 0.004 0.000 0.251 44 K C -0.693 176.011 176.600 0.175 0.000 0.972 44 K CA -0.848 55.495 56.287 0.093 0.000 0.833 44 K CB 1.830 34.354 32.500 0.039 0.000 1.317 44 K HN 0.027 nan 8.250 nan 0.000 0.441 45 F N 2.182 122.137 119.950 0.009 0.000 2.579 45 F HA 0.348 4.875 4.527 -0.000 0.000 0.325 45 F C -1.194 174.611 175.800 0.008 0.000 1.162 45 F CA -0.677 57.330 58.000 0.012 0.000 0.946 45 F CB 1.293 40.302 39.000 0.016 0.000 1.211 45 F HN 0.365 nan 8.300 nan 0.000 0.447 46 N N 7.365 125.672 118.700 -0.654 0.000 2.524 46 N HA 0.432 5.175 4.740 0.004 0.000 0.261 46 N C -2.557 172.540 175.510 -0.687 0.000 0.998 46 N CA -1.317 51.422 53.050 -0.517 0.000 0.915 46 N CB 1.329 39.667 38.487 -0.248 0.000 1.187 46 N HN 0.432 nan 8.380 nan 0.000 0.507 56 D N 1.672 121.808 120.400 -0.440 0.000 2.363 56 D HA 0.283 4.925 4.640 0.004 0.000 0.214 56 D C -0.049 176.044 176.300 -0.345 0.000 1.093 56 D CA 0.462 54.328 54.000 -0.225 0.000 0.837 56 D CB 0.919 41.750 40.800 0.052 0.000 0.948 56 D HN 0.310 nan 8.370 nan 0.000 0.507 57 F N -0.751 118.856 119.950 -0.572 0.000 2.645 57 F HA 0.597 5.127 4.527 0.005 0.000 0.310 57 F C -1.074 174.495 175.800 -0.385 0.000 1.102 57 F CA -1.320 56.281 58.000 -0.665 0.000 0.952 57 F CB 1.251 39.393 39.000 -1.430 0.000 1.326 57 F HN -0.476 nan 8.300 nan 0.000 0.456 58 K N 1.771 122.206 120.400 0.060 0.000 2.395 58 K HA 0.766 5.089 4.320 0.004 0.000 0.247 58 K C -1.792 174.853 176.600 0.076 0.000 0.973 58 K CA -0.988 55.317 56.287 0.030 0.000 0.828 58 K CB 2.900 35.375 32.500 -0.041 0.000 1.272 58 K HN 0.551 nan 8.250 nan 0.000 0.439 59 I N 1.461 122.048 120.570 0.028 0.000 2.530 59 I HA 0.373 4.545 4.170 0.004 0.000 0.297 59 I C -0.816 175.261 176.117 -0.067 0.000 1.011 59 I CA -0.325 60.972 61.300 -0.004 0.000 1.107 59 I CB 1.839 39.846 38.000 0.013 0.000 1.285 59 I HN 0.446 nan 8.210 nan 0.000 0.436 60 K N 2.980 123.332 120.400 -0.079 0.000 2.565 60 K HA 0.534 4.857 4.320 0.004 0.000 0.251 60 K C -1.467 175.076 176.600 -0.095 0.000 0.956 60 K CA -0.407 55.794 56.287 -0.144 0.000 0.809 60 K CB 1.467 33.781 32.500 -0.310 0.000 1.267 60 K HN 0.631 nan 8.250 nan 0.000 0.438 61 T N 2.989 117.492 114.554 -0.085 0.000 2.743 61 T HA 0.306 4.659 4.350 0.004 0.000 0.293 61 T C -0.458 174.214 174.700 -0.047 0.000 0.945 61 T CA -0.455 61.614 62.100 -0.053 0.000 1.030 61 T CB 1.039 69.886 68.868 -0.035 0.000 0.912 61 T HN 0.248 nan 8.240 nan 0.000 0.483 62 V N 2.829 122.714 119.914 -0.048 0.000 2.850 62 V HA 0.412 4.534 4.120 0.004 0.000 0.315 62 V C -0.100 176.011 176.094 0.029 0.000 1.064 62 V CA -0.850 61.427 62.300 -0.039 0.000 0.979 62 V CB 2.092 33.749 31.823 -0.276 0.000 1.039 62 V HN 0.821 nan 8.190 nan 0.000 0.452 63 D N 3.698 124.181 120.400 0.138 0.000 2.460 63 D HA 0.414 5.057 4.640 0.004 0.000 0.232 63 D C -0.690 175.718 176.300 0.179 0.000 1.079 63 D CA -0.155 53.924 54.000 0.131 0.000 0.864 63 D CB 0.975 41.848 40.800 0.122 0.000 1.048 63 D HN 0.539 nan 8.370 nan 0.000 0.523 64 I N 0.676 121.315 120.570 0.115 0.000 2.740 64 I HA 0.466 4.638 4.170 0.004 0.000 0.303 64 I C 0.107 176.270 176.117 0.077 0.000 1.044 64 I CA -1.059 60.314 61.300 0.123 0.000 1.064 64 I CB 1.811 39.872 38.000 0.101 0.000 1.249 64 I HN 0.243 nan 8.210 nan 0.000 0.433 65 N N 2.646 121.389 118.700 0.072 0.000 2.686 65 N HA -0.214 4.528 4.740 0.004 0.000 0.249 65 N C 0.735 176.270 175.510 0.041 0.000 1.082 65 N CA 1.224 54.304 53.050 0.049 0.000 0.725 65 N CB -2.160 36.350 38.487 0.040 0.000 1.009 65 N HN 1.896 nan 8.380 nan 0.000 0.545 66 G N -1.968 106.860 108.800 0.047 0.000 2.221 66 G HA2 -0.380 3.583 3.960 0.004 0.000 0.265 66 G HA3 -0.380 3.583 3.960 0.004 0.000 0.265 66 G C -0.210 174.709 174.900 0.032 0.000 1.041 66 G CA 0.730 45.853 45.100 0.037 0.000 0.807 66 G HN 0.985 nan 8.290 nan 0.000 0.502 67 K N -0.671 119.750 120.400 0.036 0.000 2.477 67 K HA 0.553 4.875 4.320 0.004 0.000 0.255 67 K C -0.503 176.113 176.600 0.027 0.000 0.952 67 K CA -1.171 55.132 56.287 0.026 0.000 0.826 67 K CB 0.931 33.443 32.500 0.020 0.000 1.331 67 K HN -0.108 nan 8.250 nan 0.000 0.437 68 K N 2.703 123.113 120.400 0.017 0.000 2.206 68 K HA 0.205 4.527 4.320 0.004 0.000 0.268 68 K C -0.819 175.781 176.600 0.001 0.000 1.111 68 K CA -0.290 56.004 56.287 0.011 0.000 0.955 68 K CB 0.775 33.279 32.500 0.006 0.000 1.406 68 K HN 0.327 nan 8.250 nan 0.000 0.427 69 V N 3.258 123.169 119.914 -0.004 0.000 2.461 69 V HA 0.150 4.273 4.120 0.004 0.000 0.275 69 V C 0.618 176.697 176.094 -0.024 0.000 1.047 69 V CA -0.594 61.697 62.300 -0.014 0.000 0.955 69 V CB 1.081 32.892 31.823 -0.019 0.000 0.988 69 V HN 0.446 nan 8.190 nan 0.000 0.471 70 K N 5.610 125.997 120.400 -0.022 0.000 2.248 70 K HA 0.494 4.816 4.320 0.004 0.000 0.281 70 K C -0.931 175.656 176.600 -0.022 0.000 1.054 70 K CA -0.485 55.786 56.287 -0.026 0.000 0.903 70 K CB 0.553 33.037 32.500 -0.026 0.000 1.077 70 K HN 0.605 nan 8.250 nan 0.000 0.474 71 L N 4.526 125.739 121.223 -0.016 0.000 2.275 71 L HA 0.274 4.617 4.340 0.004 0.000 0.288 71 L C 0.073 176.946 176.870 0.006 0.000 1.046 71 L CA -0.493 54.354 54.840 0.011 0.000 0.805 71 L CB 1.414 43.504 42.059 0.052 0.000 1.193 71 L HN 0.624 nan 8.230 nan 0.000 0.426 72 Q N 4.765 124.570 119.800 0.007 0.000 2.430 72 Q HA 0.443 4.785 4.340 0.004 0.000 0.245 72 Q C -1.001 175.056 176.000 0.096 0.000 1.021 72 Q CA -0.482 55.296 55.803 -0.041 0.000 0.867 72 Q CB 0.885 29.550 28.738 -0.121 0.000 1.210 72 Q HN 0.598 nan 8.270 nan 0.000 0.487 73 I N 3.829 124.447 120.570 0.079 0.000 2.304 73 I HA 0.258 4.430 4.170 0.004 0.000 0.291 73 I C -0.757 175.452 176.117 0.154 0.000 1.018 73 I CA -0.632 60.771 61.300 0.172 0.000 1.260 73 I CB 0.499 38.577 38.000 0.129 0.000 1.390 73 I HN 0.494 nan 8.210 nan 0.000 0.475 74 W N 5.198 126.546 121.300 0.081 0.000 2.390 74 W HA 0.438 5.102 4.660 0.005 0.000 0.312 74 W C -0.182 176.411 176.519 0.124 0.000 1.123 74 W CA -0.194 57.217 57.345 0.110 0.000 1.202 74 W CB 0.961 30.407 29.460 -0.024 0.000 1.251 74 W HN 0.360 nan 8.180 nan 0.000 0.511 75 D N 1.548 122.125 120.400 0.296 0.000 2.855 75 D HA 0.403 5.045 4.640 0.004 0.000 0.241 75 D C -0.922 175.472 176.300 0.156 0.000 1.277 75 D CA -0.364 53.754 54.000 0.196 0.000 0.918 75 D CB 1.228 42.097 40.800 0.114 0.000 1.462 75 D HN 0.204 nan 8.370 nan 0.000 0.559 76 T N 0.641 115.265 114.554 0.117 0.000 2.888 76 T HA 0.827 5.179 4.350 0.004 0.000 0.284 76 T C 0.538 175.233 174.700 -0.009 0.000 1.017 76 T CA -0.837 61.283 62.100 0.034 0.000 1.022 76 T CB 1.709 70.532 68.868 -0.075 0.000 1.013 76 T HN 0.444 nan 8.240 nan 0.000 0.465 77 A N 1.850 124.663 122.820 -0.011 0.000 2.325 77 A HA 0.649 4.972 4.320 0.004 0.000 0.260 77 A C 1.705 179.291 177.584 0.003 0.000 1.133 77 A CA -0.001 52.037 52.037 0.001 0.000 0.801 77 A CB -0.820 18.186 19.000 0.010 0.000 1.092 77 A HN 1.154 nan 8.150 nan 0.000 0.504 78 G N -0.492 108.325 108.800 0.028 0.000 2.484 78 G HA2 -0.197 3.766 3.960 0.004 0.000 0.215 78 G HA3 -0.197 3.766 3.960 0.004 0.000 0.215 78 G C 1.161 176.104 174.900 0.073 0.000 1.219 78 G CA 1.019 46.150 45.100 0.051 0.000 0.791 78 G HN 0.816 nan 8.290 nan 0.000 0.550 79 Q N 0.732 120.586 119.800 0.089 0.000 2.561 79 Q HA -0.044 4.299 4.340 0.004 0.000 0.217 79 Q C 1.154 177.298 176.000 0.240 0.000 0.980 79 Q CA 1.060 56.954 55.803 0.151 0.000 0.927 79 Q CB -0.239 28.575 28.738 0.127 0.000 0.980 79 Q HN 0.624 nan 8.270 nan 0.000 0.525 80 E N 0.586 120.826 120.200 0.067 0.000 2.476 80 E HA 0.088 4.440 4.350 0.004 0.000 0.196 80 E C 1.569 177.915 176.600 -0.423 0.000 1.029 80 E CA -0.367 55.915 56.400 -0.196 0.000 0.896 80 E CB 0.225 29.819 29.700 -0.178 0.000 1.012 80 E HN 0.281 nan 8.360 nan 0.000 0.475 81 R N 0.988 121.418 120.500 -0.116 0.000 2.091 81 R HA -0.194 4.148 4.340 0.004 0.000 0.238 81 R C 2.118 178.346 176.300 -0.120 0.000 1.136 81 R CA 1.882 57.944 56.100 -0.063 0.000 0.959 81 R CB -0.418 29.947 30.300 0.109 0.000 0.856 81 R HN 0.266 nan 8.270 nan 0.000 0.437 82 F N 0.271 120.223 119.950 0.003 0.000 2.225 82 F HA -0.221 4.308 4.527 0.004 0.000 0.302 82 F C 2.197 177.978 175.800 -0.031 0.000 1.068 82 F CA 1.535 59.532 58.000 -0.005 0.000 1.327 82 F CB -0.532 38.467 39.000 -0.001 0.000 1.043 82 F HN -0.042 nan 8.300 nan 0.000 0.506 83 R N 0.112 120.020 120.500 -0.988 0.000 2.119 83 R HA -0.078 4.264 4.340 0.004 0.000 0.222 83 R C 2.076 178.057 176.300 -0.532 0.000 1.088 83 R CA 1.321 56.980 56.100 -0.735 0.000 0.984 83 R CB -0.594 29.140 30.300 -0.944 0.000 0.884 83 R HN 0.367 nan 8.270 nan 0.000 0.447 84 T N 0.775 115.006 114.554 -0.539 0.000 3.163 84 T HA 0.014 4.366 4.350 0.004 0.000 0.260 84 T C 1.458 176.184 174.700 0.043 0.000 1.156 84 T CA 0.825 62.639 62.100 -0.477 0.000 1.072 84 T CB -0.175 68.518 68.868 -0.293 0.000 0.937 84 T HN 0.490 nan 8.240 nan 0.000 0.528 85 I N -0.528 120.045 120.570 0.006 0.000 4.018 85 I HA 0.343 4.516 4.170 0.004 0.000 0.337 85 I C 0.736 176.694 176.117 -0.264 0.000 1.327 85 I CA -0.601 60.672 61.300 -0.045 0.000 1.100 85 I CB -0.173 37.792 38.000 -0.058 0.000 1.025 85 I HN 0.054 nan 8.210 nan 0.000 0.396 86 T N -1.000 113.530 114.554 -0.040 0.000 2.849 86 T HA 0.205 4.557 4.350 0.004 0.000 0.284 86 T C 1.400 176.208 174.700 0.181 0.000 1.004 86 T CA 0.239 62.354 62.100 0.025 0.000 1.021 86 T CB 1.456 70.375 68.868 0.086 0.000 1.013 86 T HN 0.335 nan 8.240 nan 0.000 0.527 87 T N -1.593 113.108 114.554 0.245 0.000 2.985 87 T HA 0.112 4.465 4.350 0.004 0.000 0.266 87 T C 2.177 177.012 174.700 0.225 0.000 1.076 87 T CA 0.587 62.865 62.100 0.297 0.000 1.135 87 T CB -0.688 68.317 68.868 0.229 0.000 0.890 87 T HN 0.789 nan 8.240 nan 0.000 0.480 88 A N -0.021 122.897 122.820 0.164 0.000 2.016 88 A HA 0.133 4.455 4.320 0.004 0.000 0.217 88 A C 2.053 179.654 177.584 0.029 0.000 1.162 88 A CA 0.859 52.948 52.037 0.086 0.000 0.662 88 A CB -1.064 17.980 19.000 0.073 0.000 0.812 88 A HN 0.576 nan 8.150 nan 0.000 0.450 89 Y N -0.664 119.590 120.300 -0.076 0.000 2.274 89 Y HA -0.197 4.355 4.550 0.004 0.000 0.290 89 Y C 1.468 177.084 175.900 -0.473 0.000 1.145 89 Y CA 1.530 59.443 58.100 -0.312 0.000 1.203 89 Y CB -0.271 37.974 38.460 -0.358 0.000 0.984 89 Y HN 0.426 nan 8.280 nan 0.000 0.533 90 Y N 0.053 120.268 120.300 -0.141 0.000 2.490 90 Y HA 0.158 4.711 4.550 0.005 0.000 0.281 90 Y C 1.088 176.867 175.900 -0.202 0.000 1.174 90 Y CA -0.078 57.910 58.100 -0.187 0.000 1.295 90 Y CB -0.347 38.094 38.460 -0.031 0.000 1.062 90 Y HN -0.182 nan 8.280 nan 0.000 0.522 91 R N 0.677 121.114 120.500 -0.105 0.000 2.421 91 R HA 0.240 4.583 4.340 0.004 0.000 0.305 91 R C 1.200 177.394 176.300 -0.176 0.000 1.039 91 R CA 1.170 57.208 56.100 -0.103 0.000 1.003 91 R CB -0.249 29.997 30.300 -0.089 0.000 0.959 91 R HN 0.584 nan 8.270 nan 0.000 0.427 92 G N 2.401 111.132 108.800 -0.115 0.000 2.253 92 G HA2 -0.363 3.600 3.960 0.004 0.000 0.251 92 G HA3 -0.363 3.600 3.960 0.004 0.000 0.251 92 G C 0.348 175.170 174.900 -0.131 0.000 0.998 92 G CA 0.126 45.154 45.100 -0.120 0.000 0.621 92 G HN 0.946 nan 8.290 nan 0.000 0.524 96 I N 2.568 123.157 120.570 0.033 0.000 2.500 96 I HA 0.377 4.550 4.170 0.004 0.000 0.286 96 I C -0.441 175.701 176.117 0.041 0.000 1.063 96 I CA -0.690 60.643 61.300 0.055 0.000 1.062 96 I CB 2.121 40.191 38.000 0.117 0.000 1.223 96 I HN 0.284 nan 8.210 nan 0.000 0.435 97 I N 6.651 127.225 120.570 0.005 0.000 2.315 97 I HA 0.290 4.462 4.170 0.004 0.000 0.291 97 I C -0.755 175.358 176.117 -0.006 0.000 1.006 97 I CA -0.728 60.551 61.300 -0.034 0.000 1.265 97 I CB 1.222 39.142 38.000 -0.133 0.000 1.387 97 I HN 0.267 nan 8.210 nan 0.000 0.475 98 L N 8.040 129.289 121.223 0.043 0.000 2.272 98 L HA 0.452 4.794 4.340 0.004 0.000 0.289 98 L C -0.143 176.772 176.870 0.075 0.000 1.032 98 L CA -0.301 54.576 54.840 0.062 0.000 0.810 98 L CB 1.392 43.559 42.059 0.180 0.000 1.205 98 L HN 0.254 nan 8.230 nan 0.000 0.422 99 V N 3.990 123.912 119.914 0.012 0.000 2.628 99 V HA 0.609 4.732 4.120 0.004 0.000 0.306 99 V C -0.619 175.564 176.094 0.149 0.000 1.045 99 V CA -0.815 61.502 62.300 0.027 0.000 0.905 99 V CB 1.463 33.258 31.823 -0.046 0.000 0.997 99 V HN 0.666 nan 8.190 nan 0.000 0.436 100 Y N 0.276 120.649 120.300 0.121 0.000 2.634 100 Y HA 0.797 5.350 4.550 0.005 0.000 0.340 100 Y C -0.853 175.130 175.900 0.140 0.000 1.058 100 Y CA -1.542 56.661 58.100 0.172 0.000 1.081 100 Y CB 1.486 40.124 38.460 0.298 0.000 1.295 100 Y HN 0.518 nan 8.280 nan 0.000 0.487 101 D N 2.075 122.652 120.400 0.296 0.000 2.329 101 D HA 0.176 4.819 4.640 0.004 0.000 0.232 101 D C 0.958 177.410 176.300 0.253 0.000 1.088 101 D CA -0.568 53.528 54.000 0.160 0.000 0.835 101 D CB 1.237 42.130 40.800 0.155 0.000 1.078 101 D HN 0.800 nan 8.370 nan 0.000 0.495 102 I N 1.428 122.068 120.570 0.117 0.000 2.916 102 I HA -0.101 4.072 4.170 0.004 0.000 0.267 102 I C 1.295 177.472 176.117 0.100 0.000 1.263 102 I CA 1.109 62.501 61.300 0.153 0.000 1.471 102 I CB -0.389 37.647 38.000 0.059 0.000 1.089 102 I HN 0.288 nan 8.210 nan 0.000 0.468 103 T N -3.308 111.300 114.554 0.090 0.000 3.086 103 T HA 0.129 4.481 4.350 0.004 0.000 0.250 103 T C 0.425 175.176 174.700 0.085 0.000 1.074 103 T CA -0.246 61.896 62.100 0.069 0.000 0.988 103 T CB -0.191 68.709 68.868 0.054 0.000 0.988 103 T HN 0.364 nan 8.240 nan 0.000 0.530 104 D N 1.098 121.573 120.400 0.125 0.000 2.389 104 D HA 0.223 4.866 4.640 0.004 0.000 0.256 104 D C 0.837 177.237 176.300 0.166 0.000 1.239 104 D CA -0.243 53.837 54.000 0.133 0.000 0.925 104 D CB 1.852 42.738 40.800 0.142 0.000 1.145 104 D HN 0.154 nan 8.370 nan 0.000 0.542 105 E N 3.321 123.598 120.200 0.128 0.000 2.114 105 E HA -0.248 4.105 4.350 0.004 0.000 0.199 105 E C 1.763 178.471 176.600 0.179 0.000 1.008 105 E CA 1.543 58.031 56.400 0.146 0.000 0.810 105 E CB 0.095 29.853 29.700 0.098 0.000 0.739 105 E HN 0.461 nan 8.360 nan 0.000 0.456 106 R N -0.449 120.134 120.500 0.139 0.000 2.091 106 R HA -0.145 4.197 4.340 0.004 0.000 0.238 106 R C 2.353 178.747 176.300 0.157 0.000 1.136 106 R CA 2.156 58.329 56.100 0.122 0.000 0.959 106 R CB -0.678 29.681 30.300 0.099 0.000 0.856 106 R HN 0.466 nan 8.270 nan 0.000 0.437 107 T N -1.810 112.871 114.554 0.211 0.000 2.915 107 T HA -0.160 4.192 4.350 0.004 0.000 0.269 107 T C 1.617 176.499 174.700 0.303 0.000 1.071 107 T CA 1.043 63.309 62.100 0.276 0.000 1.132 107 T CB -0.389 68.660 68.868 0.303 0.000 0.878 107 T HN 0.302 nan 8.240 nan 0.000 0.479 108 F N 2.331 122.312 119.950 0.052 0.000 2.187 108 F HA 0.100 4.629 4.527 0.004 0.000 0.295 108 F C 2.429 178.147 175.800 -0.137 0.000 1.091 108 F CA 1.282 59.145 58.000 -0.228 0.000 1.308 108 F CB -0.773 37.998 39.000 -0.383 0.000 1.030 108 F HN 0.098 nan 8.300 nan 0.000 0.487 109 T N 0.836 115.339 114.554 -0.085 0.000 2.788 109 T HA -0.180 4.173 4.350 0.004 0.000 0.268 109 T C 1.580 176.196 174.700 -0.140 0.000 1.044 109 T CA 1.561 63.559 62.100 -0.170 0.000 1.139 109 T CB -0.375 68.476 68.868 -0.028 0.000 0.867 109 T HN 0.209 nan 8.240 nan 0.000 0.454 110 N N 1.169 119.857 118.700 -0.020 0.000 2.573 110 N HA 0.040 4.782 4.740 0.004 0.000 0.187 110 N C 1.556 177.126 175.510 0.100 0.000 1.107 110 N CA 0.236 53.295 53.050 0.014 0.000 0.918 110 N CB -0.280 38.264 38.487 0.093 0.000 0.966 110 N HN 0.313 nan 8.380 nan 0.000 0.448 111 I N 1.366 121.981 120.570 0.074 0.000 2.264 111 I HA -0.238 3.935 4.170 0.004 0.000 0.248 111 I C 1.951 178.146 176.117 0.129 0.000 1.111 111 I CA 1.123 62.523 61.300 0.167 0.000 1.382 111 I CB -0.536 37.434 38.000 -0.050 0.000 1.060 111 I HN 0.156 nan 8.210 nan 0.000 0.418 112 K N -0.075 120.305 120.400 -0.034 0.000 2.097 112 K HA -0.208 4.114 4.320 0.004 0.000 0.206 112 K C 2.115 178.766 176.600 0.085 0.000 1.049 112 K CA 1.009 57.298 56.287 0.004 0.000 0.933 112 K CB -0.069 32.381 32.500 -0.083 0.000 0.717 112 K HN 0.274 nan 8.250 nan 0.000 0.442 113 Q N -0.259 119.535 119.800 -0.011 0.000 2.079 113 Q HA -0.137 4.205 4.340 0.004 0.000 0.200 113 Q C 1.826 177.796 176.000 -0.051 0.000 0.974 113 Q CA 1.496 57.242 55.803 -0.095 0.000 0.840 113 Q CB -0.193 28.390 28.738 -0.259 0.000 0.898 113 Q HN 0.426 nan 8.270 nan 0.000 0.430 114 W N -0.341 121.012 121.300 0.089 0.000 2.358 114 W HA -0.210 4.453 4.660 0.005 0.000 0.303 114 W C 2.052 178.649 176.519 0.130 0.000 1.208 114 W CA 0.615 58.026 57.345 0.109 0.000 1.274 114 W CB -0.568 28.969 29.460 0.129 0.000 1.138 114 W HN 0.151 nan 8.180 nan 0.000 0.515 115 F N 1.709 121.801 119.950 0.237 0.000 2.126 115 F HA -0.231 4.298 4.527 0.004 0.000 0.299 115 F C 2.420 178.265 175.800 0.076 0.000 1.096 115 F CA 2.174 60.254 58.000 0.133 0.000 1.255 115 F CB -0.545 38.499 39.000 0.073 0.000 0.997 115 F HN -0.245 nan 8.300 nan 0.000 0.479 116 K N -0.600 119.867 120.400 0.113 0.000 2.025 116 K HA -0.142 4.181 4.320 0.004 0.000 0.207 116 K C 1.965 178.528 176.600 -0.061 0.000 1.049 116 K CA 1.911 58.187 56.287 -0.020 0.000 0.933 116 K CB -0.403 32.114 32.500 0.028 0.000 0.714 116 K HN 0.231 nan 8.250 nan 0.000 0.438 117 T N 0.789 115.353 114.554 0.017 0.000 2.746 117 T HA -0.116 4.237 4.350 0.004 0.000 0.267 117 T C 1.862 176.553 174.700 -0.015 0.000 1.039 117 T CA 1.441 63.586 62.100 0.075 0.000 1.142 117 T CB -0.147 68.782 68.868 0.101 0.000 0.866 117 T HN 0.004 nan 8.240 nan 0.000 0.444 118 V N 2.435 122.308 119.914 -0.069 0.000 2.343 118 V HA -0.153 3.969 4.120 0.004 0.000 0.247 118 V C 2.462 178.373 176.094 -0.304 0.000 1.051 118 V CA 1.403 63.561 62.300 -0.237 0.000 1.036 118 V CB -0.526 31.277 31.823 -0.033 0.000 0.654 118 V HN 0.494 nan 8.190 nan 0.000 0.451 119 N N -0.068 118.425 118.700 -0.346 0.000 2.244 119 N HA -0.139 4.604 4.740 0.004 0.000 0.183 119 N C 1.772 177.131 175.510 -0.252 0.000 1.016 119 N CA 1.200 54.040 53.050 -0.350 0.000 0.866 119 N CB -0.013 38.180 38.487 -0.490 0.000 0.980 119 N HN 0.621 nan 8.380 nan 0.000 0.430 120 E N -0.903 119.154 120.200 -0.239 0.000 2.385 120 E HA -0.028 4.325 4.350 0.004 0.000 0.194 120 E C 0.611 176.966 176.600 -0.408 0.000 1.013 120 E CA 0.470 56.698 56.400 -0.287 0.000 0.866 120 E CB 0.180 29.706 29.700 -0.291 0.000 0.832 120 E HN 0.490 nan 8.360 nan 0.000 0.500 121 H N -0.991 117.904 119.070 -0.291 0.000 2.827 121 H HA 0.339 4.897 4.556 0.005 0.000 0.269 121 H C 0.124 175.254 175.328 -0.330 0.000 1.031 121 H CA 0.161 56.023 56.048 -0.309 0.000 1.202 121 H CB 1.034 30.555 29.762 -0.401 0.000 1.511 121 H HN 0.025 nan 8.280 nan 0.000 0.517 122 A N 0.297 122.968 122.820 -0.249 0.000 2.284 122 A HA 0.405 4.727 4.320 0.004 0.000 0.317 122 A C -0.358 177.191 177.584 -0.058 0.000 1.120 122 A CA -0.967 51.009 52.037 -0.102 0.000 0.900 122 A CB 0.744 19.699 19.000 -0.074 0.000 1.319 122 A HN 0.246 nan 8.150 nan 0.000 0.494 123 N N 1.392 120.084 118.700 -0.014 0.000 2.514 123 N HA 0.030 4.772 4.740 0.004 0.000 0.277 123 N C 0.304 175.793 175.510 -0.034 0.000 1.126 123 N CA -0.148 52.887 53.050 -0.024 0.000 0.978 123 N CB 1.271 39.750 38.487 -0.013 0.000 1.106 123 N HN 0.820 nan 8.380 nan 0.000 0.461 124 D N 1.491 121.868 120.400 -0.038 0.000 2.221 124 D HA -0.190 4.452 4.640 0.004 0.000 0.204 124 D C 0.335 176.623 176.300 -0.019 0.000 0.982 124 D CA 1.124 55.102 54.000 -0.036 0.000 0.857 124 D CB 0.390 41.170 40.800 -0.033 0.000 0.934 124 D HN 0.427 nan 8.370 nan 0.000 0.475 125 E N 0.295 120.487 120.200 -0.013 0.000 2.435 125 E HA 0.096 4.448 4.350 0.004 0.000 0.195 125 E C 0.603 177.203 176.600 0.001 0.000 1.029 125 E CA -0.017 56.381 56.400 -0.004 0.000 0.865 125 E CB 0.169 29.865 29.700 -0.006 0.000 0.833 125 E HN 0.309 nan 8.360 nan 0.000 0.510 126 A N 1.767 124.587 122.820 -0.000 0.000 2.511 126 A HA 0.059 4.382 4.320 0.004 0.000 0.242 126 A C 0.339 177.936 177.584 0.022 0.000 1.069 126 A CA -0.055 51.988 52.037 0.009 0.000 0.763 126 A CB 0.198 19.208 19.000 0.016 0.000 1.001 126 A HN -0.023 nan 8.150 nan 0.000 0.498 127 Q N 1.641 121.457 119.800 0.026 0.000 2.274 127 Q HA 0.566 4.909 4.340 0.004 0.000 0.256 127 Q C -1.237 174.793 176.000 0.051 0.000 0.927 127 Q CA -0.034 55.792 55.803 0.038 0.000 0.939 127 Q CB 0.801 29.556 28.738 0.027 0.000 1.201 127 Q HN 0.571 nan 8.270 nan 0.000 0.426 128 L N 3.779 125.051 121.223 0.083 0.000 2.352 128 L HA 0.698 5.040 4.340 0.004 0.000 0.269 128 L C -1.068 175.859 176.870 0.095 0.000 1.034 128 L CA -0.716 54.190 54.840 0.111 0.000 0.806 128 L CB 1.674 43.852 42.059 0.199 0.000 1.244 128 L HN 0.766 nan 8.230 nan 0.000 0.447 129 L N 2.000 123.274 121.223 0.085 0.000 2.513 129 L HA 0.603 4.945 4.340 0.004 0.000 0.261 129 L C -1.875 175.049 176.870 0.091 0.000 0.945 129 L CA -0.461 54.416 54.840 0.061 0.000 0.848 129 L CB 1.828 43.872 42.059 -0.024 0.000 1.334 129 L HN 0.427 nan 8.230 nan 0.000 0.407 130 L N 5.476 126.796 121.223 0.161 0.000 2.282 130 L HA 0.801 5.144 4.340 0.004 0.000 0.288 130 L C -1.202 175.788 176.870 0.201 0.000 1.033 130 L CA -0.140 54.861 54.840 0.267 0.000 0.807 130 L CB 1.633 43.944 42.059 0.420 0.000 1.209 130 L HN 0.467 nan 8.230 nan 0.000 0.423 131 V N 4.460 124.430 119.914 0.093 0.000 2.487 131 V HA 0.652 4.774 4.120 0.004 0.000 0.298 131 V C 0.430 176.325 176.094 -0.331 0.000 1.028 131 V CA -0.480 61.728 62.300 -0.154 0.000 0.860 131 V CB 1.550 33.252 31.823 -0.202 0.000 0.991 131 V HN 0.897 nan 8.190 nan 0.000 0.427 132 G N 2.796 111.294 108.800 -0.503 0.000 2.377 132 G HA2 0.448 4.411 3.960 0.004 0.000 0.316 132 G HA3 0.448 4.411 3.960 0.004 0.000 0.316 132 G C -0.494 174.116 174.900 -0.482 0.000 1.115 132 G CA -0.322 44.212 45.100 -0.944 0.000 0.952 132 G HN 0.611 nan 8.290 nan 0.000 0.441 133 N N 1.119 119.581 118.700 -0.395 0.000 2.482 133 N HA 0.364 5.106 4.740 0.004 0.000 0.279 133 N C 0.405 175.844 175.510 -0.119 0.000 1.182 133 N CA -0.569 52.364 53.050 -0.195 0.000 0.969 133 N CB 0.644 39.058 38.487 -0.122 0.000 1.201 133 N HN 0.507 nan 8.380 nan 0.000 0.523 134 K N -0.760 119.591 120.400 -0.082 0.000 3.200 134 K HA -0.139 4.184 4.320 0.004 0.000 0.272 134 K C 0.207 176.774 176.600 -0.055 0.000 1.150 134 K CA 0.735 56.990 56.287 -0.054 0.000 0.801 134 K CB -2.344 30.150 32.500 -0.010 0.000 1.269 134 K HN 0.648 nan 8.250 nan 0.000 0.500 135 S N -0.159 115.496 115.700 -0.075 0.000 2.555 135 S HA -0.103 4.369 4.470 0.004 0.000 0.230 135 S C 0.837 175.407 174.600 -0.051 0.000 0.978 135 S CA 0.717 58.881 58.200 -0.059 0.000 0.934 135 S CB -0.305 62.851 63.200 -0.073 0.000 0.766 135 S HN 0.497 nan 8.310 nan 0.000 0.533 139 T N -0.203 114.357 114.554 0.011 0.000 3.272 139 T HA 0.159 4.511 4.350 0.004 0.000 0.250 139 T C 0.924 175.635 174.700 0.018 0.000 1.082 139 T CA -0.266 61.844 62.100 0.016 0.000 0.968 139 T CB 0.079 68.960 68.868 0.023 0.000 1.015 139 T HN 0.021 nan 8.240 nan 0.000 0.563 140 R N 1.540 122.048 120.500 0.013 0.000 2.640 140 R HA 0.157 4.500 4.340 0.004 0.000 0.270 140 R C 0.852 177.157 176.300 0.008 0.000 1.024 140 R CA 0.606 56.714 56.100 0.013 0.000 1.085 140 R CB 0.527 30.831 30.300 0.007 0.000 0.963 140 R HN 0.292 nan 8.270 nan 0.000 0.426 141 V N 1.025 120.943 119.914 0.006 0.000 3.426 141 V HA 0.242 4.365 4.120 0.004 0.000 0.279 141 V C -0.143 175.923 176.094 -0.048 0.000 1.544 141 V CA -0.325 61.971 62.300 -0.007 0.000 1.017 141 V CB 0.870 32.700 31.823 0.010 0.000 0.821 141 V HN 0.316 nan 8.190 nan 0.000 0.432 142 V N 3.142 123.014 119.914 -0.070 0.000 2.370 142 V HA 0.556 4.679 4.120 0.004 0.000 0.283 142 V C 0.731 176.750 176.094 -0.126 0.000 1.023 142 V CA 0.356 62.534 62.300 -0.204 0.000 0.857 142 V CB 1.312 32.932 31.823 -0.338 0.000 0.985 142 V HN 0.639 nan 8.190 nan 0.000 0.443 143 T N 2.332 116.804 114.554 -0.138 0.000 2.849 143 T HA 0.499 4.851 4.350 0.004 0.000 0.284 143 T C 1.387 176.067 174.700 -0.034 0.000 1.004 143 T CA 0.125 62.188 62.100 -0.062 0.000 1.021 143 T CB 1.652 70.488 68.868 -0.053 0.000 1.013 143 T HN 0.738 nan 8.240 nan 0.000 0.527 144 A N 1.056 123.901 122.820 0.043 0.000 1.933 144 A HA -0.062 4.261 4.320 0.004 0.000 0.218 144 A C 2.006 179.610 177.584 0.032 0.000 1.175 144 A CA 1.586 53.709 52.037 0.143 0.000 0.628 144 A CB -0.992 18.104 19.000 0.160 0.000 0.814 144 A HN 0.895 nan 8.150 nan 0.000 0.444 145 D N -0.401 119.991 120.400 -0.014 0.000 2.144 145 D HA -0.146 4.496 4.640 0.004 0.000 0.199 145 D C 2.200 178.435 176.300 -0.108 0.000 0.984 145 D CA 1.377 55.348 54.000 -0.049 0.000 0.834 145 D CB -0.343 40.439 40.800 -0.030 0.000 0.955 145 D HN 0.622 nan 8.370 nan 0.000 0.465 146 Q N -0.148 119.573 119.800 -0.130 0.000 2.084 146 Q HA -0.054 4.288 4.340 0.004 0.000 0.202 146 Q C 2.299 178.203 176.000 -0.160 0.000 0.978 146 Q CA 1.354 57.074 55.803 -0.138 0.000 0.844 146 Q CB -0.281 28.306 28.738 -0.250 0.000 0.898 146 Q HN 0.293 nan 8.270 nan 0.000 0.426 147 G N 0.943 109.543 108.800 -0.333 0.000 2.418 147 G HA2 -0.271 3.692 3.960 0.004 0.000 0.217 147 G HA3 -0.271 3.692 3.960 0.004 0.000 0.217 147 G C 1.067 175.303 174.900 -1.105 0.000 1.158 147 G CA 0.736 45.486 45.100 -0.583 0.000 0.771 147 G HN 0.318 nan 8.290 nan 0.000 0.545 148 E N 0.435 120.070 120.200 -0.942 0.000 2.110 148 E HA -0.030 4.322 4.350 0.004 0.000 0.193 148 E C 2.882 179.321 176.600 -0.270 0.000 0.988 148 E CA 0.764 56.841 56.400 -0.539 0.000 0.804 148 E CB -0.147 29.459 29.700 -0.156 0.000 0.745 148 E HN 0.424 nan 8.360 nan 0.000 0.458 149 A N 1.001 123.702 122.820 -0.198 0.000 1.898 149 A HA -0.148 4.175 4.320 0.004 0.000 0.216 149 A C 2.138 179.653 177.584 -0.115 0.000 1.181 149 A CA 0.941 52.912 52.037 -0.111 0.000 0.620 149 A CB -0.477 18.482 19.000 -0.068 0.000 0.819 149 A HN 0.230 nan 8.150 nan 0.000 0.442 150 L N -0.166 120.987 121.223 -0.117 0.000 2.046 150 L HA -0.030 4.313 4.340 0.004 0.000 0.208 150 L C 2.653 179.424 176.870 -0.165 0.000 1.077 150 L CA 2.134 56.887 54.840 -0.146 0.000 0.747 150 L CB -0.835 41.129 42.059 -0.160 0.000 0.896 150 L HN 0.340 nan 8.230 nan 0.000 0.432 151 A N -0.477 122.255 122.820 -0.148 0.000 1.883 151 A HA -0.295 4.028 4.320 0.004 0.000 0.217 151 A C 2.471 180.014 177.584 -0.070 0.000 1.186 151 A CA 2.131 54.128 52.037 -0.066 0.000 0.624 151 A CB -0.680 18.335 19.000 0.026 0.000 0.822 151 A HN 0.514 nan 8.150 nan 0.000 0.444 152 K N -0.332 120.024 120.400 -0.073 0.000 2.026 152 K HA -0.226 4.096 4.320 0.004 0.000 0.208 152 K C 2.125 178.681 176.600 -0.073 0.000 1.048 152 K CA 1.772 58.028 56.287 -0.052 0.000 0.929 152 K CB -0.206 32.267 32.500 -0.046 0.000 0.713 152 K HN 0.640 nan 8.250 nan 0.000 0.439 153 E N 0.484 120.621 120.200 -0.105 0.000 2.085 153 E HA -0.194 4.159 4.350 0.004 0.000 0.194 153 E C 1.854 178.350 176.600 -0.174 0.000 0.994 153 E CA 1.168 57.494 56.400 -0.123 0.000 0.801 153 E CB -0.014 29.603 29.700 -0.139 0.000 0.743 153 E HN 0.362 nan 8.360 nan 0.000 0.453 154 L N -0.622 120.444 121.223 -0.262 0.000 2.492 154 L HA 0.134 4.477 4.340 0.004 0.000 0.223 154 L C 1.402 178.159 176.870 -0.189 0.000 1.132 154 L CA 0.443 55.014 54.840 -0.449 0.000 0.850 154 L CB 0.000 41.607 42.059 -0.754 0.000 0.966 154 L HN 0.430 nan 8.230 nan 0.000 0.454 155 G N 1.690 110.440 108.800 -0.082 0.000 2.182 155 G HA2 -0.259 3.703 3.960 0.004 0.000 0.248 155 G HA3 -0.259 3.703 3.960 0.004 0.000 0.248 155 G C 0.068 174.995 174.900 0.044 0.000 1.042 155 G CA 0.499 45.601 45.100 0.002 0.000 0.775 155 G HN 0.466 nan 8.290 nan 0.000 0.501 156 I N -3.258 117.335 120.570 0.039 0.000 2.934 156 I HA 0.822 4.995 4.170 0.004 0.000 0.306 156 I C -2.215 173.960 176.117 0.096 0.000 1.110 156 I CA -3.214 58.136 61.300 0.083 0.000 1.019 156 I CB 2.179 40.251 38.000 0.120 0.000 1.227 156 I HN -0.077 nan 8.210 nan 0.000 0.434 157 P HA 0.180 nan 4.420 nan 0.000 0.272 157 P C -1.356 176.062 177.300 0.196 0.000 1.230 157 P CA 0.272 63.440 63.100 0.114 0.000 0.788 157 P CB 0.780 32.518 31.700 0.063 0.000 0.949 158 F N 1.792 121.754 119.950 0.021 0.000 2.556 158 F HA 0.649 5.179 4.527 0.005 0.000 0.314 158 F C -1.207 174.598 175.800 0.008 0.000 1.106 158 F CA -1.065 56.955 58.000 0.033 0.000 0.911 158 F CB 1.244 40.280 39.000 0.060 0.000 1.190 158 F HN 0.135 nan 8.300 nan 0.000 0.448 159 I N 4.566 124.605 120.570 -0.885 0.000 2.656 159 I HA 0.286 4.459 4.170 0.004 0.000 0.292 159 I C -1.113 174.439 176.117 -0.942 0.000 1.144 159 I CA -0.698 60.150 61.300 -0.754 0.000 1.038 159 I CB 2.434 40.212 38.000 -0.372 0.000 1.244 159 I HN 0.523 nan 8.210 nan 0.000 0.420 160 E N 3.911 123.698 120.200 -0.689 0.000 2.191 160 E HA 0.562 4.915 4.350 0.004 0.000 0.278 160 E C -0.912 175.524 176.600 -0.273 0.000 0.972 160 E CA -0.368 55.766 56.400 -0.443 0.000 0.804 160 E CB 2.172 31.723 29.700 -0.248 0.000 1.110 160 E HN 0.671 nan 8.360 nan 0.000 0.394 161 S N 1.192 116.756 115.700 -0.227 0.000 2.697 161 S HA 0.642 5.114 4.470 0.004 0.000 0.289 161 S C -0.692 173.832 174.600 -0.127 0.000 1.149 161 S CA -0.859 57.246 58.200 -0.158 0.000 0.850 161 S CB 2.009 65.121 63.200 -0.147 0.000 1.151 161 S HN 0.247 nan 8.310 nan 0.000 0.491 162 S N -0.448 115.190 115.700 -0.104 0.000 2.673 162 S HA 0.589 5.061 4.470 0.004 0.000 0.256 162 S C 0.573 175.094 174.600 -0.131 0.000 1.141 162 S CA -0.125 58.001 58.200 -0.122 0.000 1.109 162 S CB 0.565 63.686 63.200 -0.132 0.000 1.101 162 S HN 1.287 nan 8.310 nan 0.000 0.471 163 A N 4.736 127.490 122.820 -0.111 0.000 1.972 163 A HA -0.029 4.293 4.320 0.004 0.000 0.219 163 A C 1.991 179.361 177.584 -0.358 0.000 1.169 163 A CA 1.687 53.685 52.037 -0.064 0.000 0.635 163 A CB -0.434 18.634 19.000 0.113 0.000 0.810 163 A HN 0.794 nan 8.150 nan 0.000 0.446 164 K N -0.089 119.840 120.400 -0.785 0.000 2.026 164 K HA -0.116 4.206 4.320 0.004 0.000 0.208 164 K C 1.146 177.374 176.600 -0.621 0.000 1.048 164 K CA 1.806 57.222 56.287 -1.451 0.000 0.929 164 K CB -0.239 31.591 32.500 -1.118 0.000 0.713 164 K HN 0.622 nan 8.250 nan 0.000 0.439 165 N N 0.540 119.036 118.700 -0.340 0.000 2.270 165 N HA -0.047 4.696 4.740 0.004 0.000 0.198 165 N C -0.872 174.572 175.510 -0.110 0.000 1.117 165 N CA 0.041 52.983 53.050 -0.180 0.000 0.845 165 N CB 0.477 38.886 38.487 -0.131 0.000 0.980 165 N HN 0.178 nan 8.380 nan 0.000 0.486 166 D N 1.651 121.988 120.400 -0.104 0.000 2.699 166 D HA -0.197 4.446 4.640 0.004 0.000 0.239 166 D C -1.202 175.082 176.300 -0.025 0.000 1.136 166 D CA 0.818 54.799 54.000 -0.030 0.000 0.668 166 D CB -1.031 39.767 40.800 -0.002 0.000 1.060 166 D HN 0.282 nan 8.370 nan 0.000 0.429 167 D N 0.946 121.317 120.400 -0.047 0.000 2.349 167 D HA 0.212 4.855 4.640 0.004 0.000 0.232 167 D C 0.651 176.924 176.300 -0.046 0.000 1.071 167 D CA -0.310 53.661 54.000 -0.047 0.000 0.832 167 D CB 0.296 41.056 40.800 -0.066 0.000 1.086 167 D HN 0.188 nan 8.370 nan 0.000 0.504 168 N N 2.606 121.286 118.700 -0.033 0.000 2.708 168 N HA -0.171 4.572 4.740 0.004 0.000 0.251 168 N C 1.322 176.822 175.510 -0.017 0.000 1.123 168 N CA 0.783 53.809 53.050 -0.041 0.000 0.739 168 N CB -1.258 37.174 38.487 -0.092 0.000 1.113 168 N HN 0.286 nan 8.380 nan 0.000 0.561 169 V N 0.460 120.403 119.914 0.047 0.000 2.323 169 V HA -0.148 3.974 4.120 0.004 0.000 0.244 169 V C 2.057 178.287 176.094 0.228 0.000 1.041 169 V CA 1.736 64.112 62.300 0.126 0.000 1.025 169 V CB -0.160 31.782 31.823 0.198 0.000 0.656 169 V HN 0.393 nan 8.190 nan 0.000 0.451 170 N N 0.316 119.188 118.700 0.286 0.000 2.166 170 N HA -0.212 4.530 4.740 0.004 0.000 0.186 170 N C 1.891 177.619 175.510 0.362 0.000 1.019 170 N CA 1.542 54.861 53.050 0.449 0.000 0.856 170 N CB -0.260 38.461 38.487 0.390 0.000 0.993 170 N HN 0.678 nan 8.380 nan 0.000 0.426 171 E N 1.130 121.419 120.200 0.148 0.000 2.118 171 E HA -0.135 4.218 4.350 0.004 0.000 0.195 171 E C 1.963 178.567 176.600 0.007 0.000 0.992 171 E CA 0.660 57.105 56.400 0.075 0.000 0.804 171 E CB -0.047 29.647 29.700 -0.011 0.000 0.741 171 E HN 0.303 nan 8.360 nan 0.000 0.458 172 I N 0.040 120.534 120.570 -0.127 0.000 2.099 172 I HA -0.301 3.872 4.170 0.004 0.000 0.239 172 I C 2.003 177.853 176.117 -0.446 0.000 1.066 172 I CA 1.421 62.495 61.300 -0.377 0.000 1.324 172 I CB -0.357 37.237 38.000 -0.676 0.000 1.037 172 I HN 0.151 nan 8.210 nan 0.000 0.401 173 F N -0.297 119.486 119.950 -0.280 0.000 2.206 173 F HA -0.123 4.406 4.527 0.003 0.000 0.298 173 F C 2.162 177.826 175.800 -0.225 0.000 1.090 173 F CA 1.175 58.945 58.000 -0.382 0.000 1.323 173 F CB -0.751 37.669 39.000 -0.967 0.000 1.028 173 F HN -0.093 nan 8.300 nan 0.000 0.492 174 F N 0.158 120.136 119.950 0.046 0.000 2.206 174 F HA -0.143 4.386 4.527 0.003 0.000 0.298 174 F C 2.471 178.281 175.800 0.017 0.000 1.090 174 F CA 1.510 59.548 58.000 0.063 0.000 1.323 174 F CB -1.225 37.821 39.000 0.076 0.000 1.028 174 F HN -0.167 nan 8.300 nan 0.000 0.492 175 T N 0.531 115.175 114.554 0.150 0.000 2.674 175 T HA -0.194 4.159 4.350 0.004 0.000 0.265 175 T C 1.984 176.698 174.700 0.024 0.000 1.039 175 T CA 1.348 63.487 62.100 0.064 0.000 1.150 175 T CB -0.601 68.272 68.868 0.008 0.000 0.864 175 T HN 0.082 nan 8.240 nan 0.000 0.427 176 L N 1.428 122.636 121.223 -0.025 0.000 2.046 176 L HA 0.069 4.411 4.340 0.004 0.000 0.208 176 L C 2.600 179.466 176.870 -0.008 0.000 1.077 176 L CA 1.890 56.710 54.840 -0.033 0.000 0.747 176 L CB -1.063 40.944 42.059 -0.087 0.000 0.896 176 L HN 0.232 nan 8.230 nan 0.000 0.432 177 A N -0.708 122.106 122.820 -0.011 0.000 1.933 177 A HA -0.235 4.088 4.320 0.004 0.000 0.218 177 A C 2.309 179.900 177.584 0.012 0.000 1.175 177 A CA 1.964 53.993 52.037 -0.013 0.000 0.628 177 A CB -0.487 18.472 19.000 -0.067 0.000 0.814 177 A HN 0.527 nan 8.150 nan 0.000 0.444 178 K N -0.420 120.003 120.400 0.038 0.000 2.057 178 K HA 0.009 4.332 4.320 0.004 0.000 0.206 178 K C 1.835 178.455 176.600 0.034 0.000 1.050 178 K CA 1.259 57.575 56.287 0.049 0.000 0.935 178 K CB -0.364 32.180 32.500 0.075 0.000 0.715 178 K HN 0.448 nan 8.250 nan 0.000 0.439 179 L N 0.862 122.102 121.223 0.029 0.000 2.083 179 L HA -0.173 4.170 4.340 0.004 0.000 0.209 179 L C 2.324 179.206 176.870 0.019 0.000 1.083 179 L CA 1.095 55.950 54.840 0.024 0.000 0.752 179 L CB -0.363 41.710 42.059 0.023 0.000 0.899 179 L HN 0.170 nan 8.230 nan 0.000 0.433 180 I N -0.754 119.825 120.570 0.015 0.000 2.252 180 I HA -0.285 3.888 4.170 0.004 0.000 0.245 180 I C 2.650 178.773 176.117 0.011 0.000 1.102 180 I CA 0.972 62.279 61.300 0.010 0.000 1.385 180 I CB -0.136 37.867 38.000 0.006 0.000 1.064 180 I HN 0.287 nan 8.210 nan 0.000 0.414 181 Q N 1.378 121.186 119.800 0.013 0.000 2.016 181 Q HA -0.214 4.128 4.340 0.004 0.000 0.200 181 Q C 1.965 177.974 176.000 0.016 0.000 0.978 181 Q CA 1.764 57.575 55.803 0.014 0.000 0.833 181 Q CB -0.143 28.606 28.738 0.019 0.000 0.895 181 Q HN 0.409 nan 8.270 nan 0.000 0.427 182 E N 0.110 120.322 120.200 0.020 0.000 2.147 182 E HA -0.268 4.084 4.350 0.004 0.000 0.199 182 E C 1.966 178.576 176.600 0.016 0.000 1.005 182 E CA 1.330 57.742 56.400 0.019 0.000 0.810 182 E CB -0.128 29.585 29.700 0.022 0.000 0.736 182 E HN 0.269 nan 8.360 nan 0.000 0.460 183 K N 0.632 121.041 120.400 0.015 0.000 2.002 183 K HA -0.128 4.194 4.320 0.004 0.000 0.209 183 K C 2.187 178.793 176.600 0.009 0.000 1.048 183 K CA 1.096 57.390 56.287 0.012 0.000 0.930 183 K CB -0.100 32.407 32.500 0.012 0.000 0.714 183 K HN 0.070 nan 8.250 nan 0.000 0.438 184 I N 1.544 122.119 120.570 0.008 0.000 2.194 184 I HA -0.323 3.849 4.170 0.004 0.000 0.246 184 I C 1.542 177.662 176.117 0.006 0.000 1.093 184 I CA 1.359 62.662 61.300 0.005 0.000 1.355 184 I CB -0.298 37.705 38.000 0.004 0.000 1.046 184 I HN 0.231 nan 8.210 nan 0.000 0.413 185 D N 0.116 120.522 120.400 0.008 0.000 2.289 185 D HA -0.018 4.625 4.640 0.004 0.000 0.207 185 D C 1.443 177.748 176.300 0.009 0.000 0.966 185 D CA 0.401 54.407 54.000 0.009 0.000 0.868 185 D CB -0.041 40.766 40.800 0.011 0.000 0.943 185 D HN 0.140 nan 8.370 nan 0.000 0.514 186 S N 0.000 115.706 115.700 0.009 0.000 2.498 186 S HA 0.000 4.472 4.470 0.004 0.000 0.327 186 S CA 0.000 58.206 58.200 0.009 0.000 1.107 186 S CB 0.000 63.206 63.200 0.011 0.000 0.593 186 S HN 0.000 nan 8.310 nan 0.000 0.517