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 3cdg_1_J DATA FIRST_RESID 57 DATA SEQUENCE DcCScQEKWV GYRcNcYFIS SEQKTWNESR HLcASQKSSL LQLQNTDELD DATA SEQUENCE FMSSSQQFYW IGLSYSEEHT AWLWENGSAL SQYLFPSFET FNTKNcIAYN DATA SEQUENCE PNGNALDESc EDKNRYIcKQ QLI 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 57 D HA 0.000 nan 4.640 nan 0.000 0.175 57 D C 0.000 176.280 176.300 -0.033 0.000 2.045 57 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 57 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 58 c N 0.178 118.755 118.600 -0.038 0.000 4.617 58 c HA -0.166 4.407 4.570 0.005 0.000 0.260 58 c C 0.747 174.820 174.090 -0.029 0.000 1.288 58 c CA 0.430 56.738 56.329 -0.035 0.000 1.668 58 c CB -2.362 40.129 42.510 -0.032 0.000 1.518 58 c HN 0.525 nan 8.230 nan 0.000 0.708 59 C N 0.230 119.512 119.300 -0.030 0.000 3.463 59 C HA 0.393 4.855 4.460 0.005 0.000 0.283 59 C C 1.712 176.684 174.990 -0.030 0.000 2.452 59 C CA 0.556 59.560 59.018 -0.023 0.000 1.624 59 C CB -0.755 26.975 27.740 -0.017 0.000 3.368 59 C HN 0.777 nan 8.230 nan 0.000 0.407 60 S N -0.437 115.235 115.700 -0.047 0.000 2.288 60 S HA 0.006 4.479 4.470 0.005 0.000 0.191 60 S C 1.085 175.642 174.600 -0.072 0.000 1.028 60 S CA 1.303 59.462 58.200 -0.069 0.000 1.030 60 S CB -0.182 62.961 63.200 -0.095 0.000 0.932 60 S HN 0.727 nan 8.310 nan 0.000 0.463 61 c N 3.048 121.589 118.600 -0.098 0.000 3.896 61 c HA -0.099 4.473 4.570 0.005 0.000 0.300 61 c C 0.867 174.896 174.090 -0.101 0.000 1.322 61 c CA 0.378 56.666 56.329 -0.069 0.000 2.130 61 c CB -2.811 39.730 42.510 0.053 0.000 1.363 61 c HN 0.839 nan 8.230 nan 0.000 0.642 62 Q N 0.401 120.029 119.800 -0.287 0.000 1.897 62 Q HA -0.254 4.089 4.340 0.005 0.000 0.464 62 Q C 0.320 176.274 176.000 -0.076 0.000 0.855 62 Q CA 2.131 57.751 55.803 -0.305 0.000 0.732 62 Q CB -0.366 27.930 28.738 -0.738 0.000 4.204 62 Q HN 1.010 nan 8.270 nan 0.000 0.804 63 E N -0.319 119.883 120.200 0.003 0.000 2.317 63 E HA 0.573 4.926 4.350 0.005 0.000 0.270 63 E C -0.728 176.014 176.600 0.236 0.000 0.885 63 E CA -0.709 55.753 56.400 0.103 0.000 0.760 63 E CB 2.137 31.867 29.700 0.051 0.000 1.227 63 E HN 0.562 nan 8.360 nan 0.000 0.434 64 K N -0.037 120.494 120.400 0.217 0.000 3.553 64 K HA -0.150 4.173 4.320 0.005 0.000 0.303 64 K C -1.149 175.640 176.600 0.316 0.000 1.327 64 K CA 1.288 57.714 56.287 0.232 0.000 0.983 64 K CB -0.841 31.783 32.500 0.207 0.000 1.275 64 K HN 0.581 nan 8.250 nan 0.000 0.453 65 W N 0.573 121.916 121.300 0.071 0.000 2.512 65 W HA 0.515 5.178 4.660 0.005 0.000 0.335 65 W C 0.054 176.621 176.519 0.080 0.000 1.088 65 W CA -0.700 56.714 57.345 0.115 0.000 1.236 65 W CB 1.164 30.650 29.460 0.044 0.000 1.307 65 W HN -0.087 nan 8.180 nan 0.000 0.567 66 V N 3.192 123.272 119.914 0.276 0.000 2.459 66 V HA 0.922 5.045 4.120 0.005 0.000 0.295 66 V C -0.085 176.107 176.094 0.163 0.000 1.029 66 V CA -0.607 61.772 62.300 0.131 0.000 0.874 66 V CB 1.010 32.823 31.823 -0.017 0.000 0.985 66 V HN 0.611 nan 8.190 nan 0.000 0.438 67 G N 4.890 113.750 108.800 0.099 0.000 2.367 67 G HA2 0.623 4.586 3.960 0.005 0.000 0.314 67 G HA3 0.623 4.586 3.960 0.005 0.000 0.314 67 G C -1.680 173.316 174.900 0.160 0.000 1.130 67 G CA -0.481 44.692 45.100 0.120 0.000 0.864 67 G HN 1.225 nan 8.290 nan 0.000 0.486 68 Y N 1.453 121.798 120.300 0.076 0.000 2.521 68 Y HA 0.367 4.920 4.550 0.004 0.000 0.328 68 Y C 0.608 176.612 175.900 0.174 0.000 1.151 68 Y CA -1.214 56.942 58.100 0.094 0.000 1.054 68 Y CB 1.331 39.823 38.460 0.054 0.000 1.338 68 Y HN 0.690 nan 8.280 nan 0.000 0.453 69 R N 3.224 123.436 120.500 -0.479 0.000 3.484 69 R HA -0.293 4.049 4.340 0.005 0.000 0.260 69 R C 0.654 176.881 176.300 -0.121 0.000 1.053 69 R CA 1.178 57.068 56.100 -0.350 0.000 0.703 69 R CB -2.302 27.760 30.300 -0.397 0.000 1.089 69 R HN 1.250 nan 8.270 nan 0.000 0.459 70 c N -1.415 117.141 118.600 -0.074 0.000 4.392 70 c HA -0.197 4.376 4.570 0.005 0.000 0.280 70 c C 0.226 174.281 174.090 -0.060 0.000 1.381 70 c CA 0.932 57.230 56.329 -0.051 0.000 1.871 70 c CB -1.452 41.025 42.510 -0.055 0.000 1.323 70 c HN 0.703 nan 8.230 nan 0.000 0.772 71 N N -0.329 118.329 118.700 -0.070 0.000 2.404 71 N HA 0.620 5.362 4.740 0.005 0.000 0.297 71 N C -0.606 174.755 175.510 -0.249 0.000 1.163 71 N CA -0.022 52.906 53.050 -0.203 0.000 0.864 71 N CB 1.386 39.665 38.487 -0.347 0.000 1.247 71 N HN 0.419 nan 8.380 nan 0.000 0.510 72 c N 2.373 120.831 118.600 -0.236 0.000 2.264 72 c HA 0.459 5.031 4.570 0.005 0.000 0.322 72 c C -0.225 173.930 174.090 0.108 0.000 1.210 72 c CA -0.880 55.459 56.329 0.016 0.000 1.539 72 c CB -2.007 40.575 42.510 0.120 0.000 2.167 72 c HN 0.530 nan 8.230 nan 0.000 0.463 73 Y N 0.811 121.302 120.300 0.317 0.000 2.432 73 Y HA 0.546 5.098 4.550 0.005 0.000 0.322 73 Y C 0.002 175.909 175.900 0.011 0.000 1.246 73 Y CA -0.919 57.298 58.100 0.196 0.000 1.268 73 Y CB 0.871 39.447 38.460 0.194 0.000 1.276 73 Y HN 0.658 nan 8.280 nan 0.000 0.499 74 F N 3.479 123.242 119.950 -0.311 0.000 2.959 74 F HA 0.433 4.963 4.527 0.005 0.000 0.379 74 F C -1.413 174.089 175.800 -0.496 0.000 1.215 74 F CA -1.060 56.488 58.000 -0.754 0.000 1.190 74 F CB 0.309 38.231 39.000 -1.797 0.000 1.574 74 F HN 0.220 nan 8.300 nan 0.000 0.575 75 I N 4.045 124.214 120.570 -0.669 0.000 2.505 75 I HA 0.103 4.276 4.170 0.005 0.000 0.287 75 I C 0.782 176.265 176.117 -1.057 0.000 1.104 75 I CA 0.276 61.086 61.300 -0.816 0.000 1.387 75 I CB 0.196 37.872 38.000 -0.540 0.000 1.404 75 I HN 0.598 nan 8.210 nan 0.000 0.528 76 S N 4.316 119.313 115.700 -1.171 0.000 2.669 76 S HA 0.418 4.891 4.470 0.005 0.000 0.270 76 S C 0.713 175.081 174.600 -0.387 0.000 1.225 76 S CA -0.416 57.160 58.200 -1.039 0.000 0.991 76 S CB 2.076 64.422 63.200 -1.423 0.000 0.987 76 S HN 0.590 nan 8.310 nan 0.000 0.552 77 S N -0.087 115.478 115.700 -0.225 0.000 2.670 77 S HA 0.249 4.721 4.470 0.005 0.000 0.241 77 S C -0.349 174.241 174.600 -0.017 0.000 1.077 77 S CA -0.192 57.964 58.200 -0.072 0.000 0.899 77 S CB -0.292 62.885 63.200 -0.038 0.000 0.835 77 S HN 0.826 nan 8.310 nan 0.000 0.481 78 E N 2.301 122.509 120.200 0.013 0.000 2.534 78 E HA 0.037 4.390 4.350 0.005 0.000 0.264 78 E C -0.183 176.532 176.600 0.193 0.000 0.981 78 E CA 0.821 57.295 56.400 0.123 0.000 0.948 78 E CB 0.176 30.004 29.700 0.212 0.000 0.934 78 E HN 0.298 nan 8.360 nan 0.000 0.459 79 Q N 2.168 122.085 119.800 0.194 0.000 2.325 79 Q HA 0.363 4.706 4.340 0.005 0.000 0.270 79 Q C -0.588 175.553 176.000 0.234 0.000 1.020 79 Q CA -0.789 55.141 55.803 0.211 0.000 0.785 79 Q CB 1.425 30.227 28.738 0.106 0.000 1.259 79 Q HN 0.256 nan 8.270 nan 0.000 0.452 80 K N 0.752 121.335 120.400 0.306 0.000 2.439 80 K HA 0.452 4.775 4.320 0.005 0.000 0.260 80 K C -0.007 176.815 176.600 0.370 0.000 1.032 80 K CA -0.717 55.714 56.287 0.240 0.000 0.882 80 K CB 1.533 34.102 32.500 0.114 0.000 1.420 80 K HN 0.568 nan 8.250 nan 0.000 0.455 81 T N -1.463 113.259 114.554 0.279 0.000 2.715 81 T HA 0.066 4.419 4.350 0.005 0.000 0.320 81 T C 0.834 175.601 174.700 0.111 0.000 1.046 81 T CA 0.124 62.428 62.100 0.341 0.000 0.983 81 T CB 0.279 69.262 68.868 0.193 0.000 1.183 81 T HN 0.534 nan 8.240 nan 0.000 0.522 82 W N 1.414 122.453 121.300 -0.434 0.000 2.418 82 W HA -0.036 4.627 4.660 0.005 0.000 0.319 82 W C 2.451 178.762 176.519 -0.347 0.000 1.183 82 W CA 1.821 58.667 57.345 -0.832 0.000 1.327 82 W CB -0.693 28.143 29.460 -1.040 0.000 1.163 82 W HN 0.904 nan 8.180 nan 0.000 0.479 83 N N 0.648 119.377 118.700 0.048 0.000 2.184 83 N HA -0.260 4.482 4.740 0.005 0.000 0.190 83 N C 1.277 176.802 175.510 0.025 0.000 1.011 83 N CA 2.305 55.375 53.050 0.033 0.000 0.867 83 N CB -1.184 37.405 38.487 0.171 0.000 0.993 83 N HN 0.424 nan 8.380 nan 0.000 0.433 84 E N 0.108 120.295 120.200 -0.021 0.000 2.028 84 E HA -0.041 4.312 4.350 0.005 0.000 0.191 84 E C 1.840 178.345 176.600 -0.158 0.000 0.988 84 E CA 1.449 57.828 56.400 -0.034 0.000 0.799 84 E CB -0.038 29.653 29.700 -0.015 0.000 0.755 84 E HN 0.371 nan 8.360 nan 0.000 0.447 85 S N 0.476 115.989 115.700 -0.311 0.000 2.368 85 S HA -0.190 4.283 4.470 0.005 0.000 0.225 85 S C 1.849 176.203 174.600 -0.410 0.000 1.030 85 S CA 1.103 58.985 58.200 -0.530 0.000 0.999 85 S CB -0.222 62.717 63.200 -0.436 0.000 0.844 85 S HN 0.195 nan 8.310 nan 0.000 0.459 86 R N 0.610 120.798 120.500 -0.520 0.000 2.112 86 R HA -0.178 4.165 4.340 0.005 0.000 0.242 86 R C 2.241 178.339 176.300 -0.338 0.000 1.137 86 R CA 1.850 57.622 56.100 -0.547 0.000 0.944 86 R CB -0.361 29.456 30.300 -0.804 0.000 0.857 86 R HN 0.508 nan 8.270 nan 0.000 0.435 87 H N 0.137 119.084 119.070 -0.205 0.000 2.357 87 H HA -0.074 4.485 4.556 0.005 0.000 0.301 87 H C 2.229 177.515 175.328 -0.069 0.000 1.082 87 H CA 1.623 57.606 56.048 -0.110 0.000 1.342 87 H CB -0.054 29.658 29.762 -0.084 0.000 1.389 87 H HN 0.256 nan 8.280 nan 0.000 0.511 88 L N -0.138 121.098 121.223 0.021 0.000 2.042 88 L HA -0.225 4.117 4.340 0.005 0.000 0.210 88 L C 2.854 179.788 176.870 0.107 0.000 1.076 88 L CA 1.064 55.929 54.840 0.042 0.000 0.749 88 L CB -0.644 41.389 42.059 -0.045 0.000 0.893 88 L HN 0.313 nan 8.230 nan 0.000 0.432 89 c N -0.300 118.345 118.600 0.075 0.000 2.422 89 c HA -0.110 4.463 4.570 0.005 0.000 0.279 89 c C 3.121 177.279 174.090 0.114 0.000 1.305 89 c CA 0.633 57.059 56.329 0.161 0.000 1.757 89 c CB -0.927 41.655 42.510 0.121 0.000 1.962 89 c HN 0.612 nan 8.230 nan 0.000 0.499 90 A N 1.446 124.288 122.820 0.037 0.000 1.855 90 A HA -0.156 4.166 4.320 0.005 0.000 0.215 90 A C 2.295 179.907 177.584 0.048 0.000 1.191 90 A CA 2.419 54.469 52.037 0.022 0.000 0.613 90 A CB -1.017 17.969 19.000 -0.022 0.000 0.829 90 A HN 0.686 nan 8.150 nan 0.000 0.442 91 S N -0.012 115.727 115.700 0.065 0.000 2.365 91 S HA -0.243 4.229 4.470 0.005 0.000 0.225 91 S C 1.596 176.226 174.600 0.049 0.000 1.039 91 S CA 1.458 59.692 58.200 0.057 0.000 1.033 91 S CB -0.657 62.582 63.200 0.065 0.000 0.887 91 S HN 0.604 nan 8.310 nan 0.000 0.447 92 Q N 1.274 121.129 119.800 0.092 0.000 2.541 92 Q HA 0.149 4.492 4.340 0.005 0.000 0.215 92 Q C -0.191 175.814 176.000 0.008 0.000 0.977 92 Q CA 0.383 56.233 55.803 0.079 0.000 0.934 92 Q CB -0.613 28.292 28.738 0.278 0.000 0.988 92 Q HN 0.687 nan 8.270 nan 0.000 0.521 93 K N 1.008 121.421 120.400 0.023 0.000 3.393 93 K HA -0.159 4.163 4.320 0.005 0.000 0.272 93 K C -0.526 176.083 176.600 0.014 0.000 1.004 93 K CA 0.630 56.914 56.287 -0.005 0.000 0.764 93 K CB -1.582 30.887 32.500 -0.052 0.000 1.373 93 K HN 0.526 nan 8.250 nan 0.000 0.458 94 S N -2.436 113.317 115.700 0.087 0.000 2.752 94 S HA 0.711 5.184 4.470 0.005 0.000 0.284 94 S C -0.620 174.052 174.600 0.120 0.000 1.189 94 S CA -0.984 57.297 58.200 0.135 0.000 0.835 94 S CB 2.265 65.653 63.200 0.314 0.000 1.192 94 S HN 0.019 nan 8.310 nan 0.000 0.506 95 S N 0.473 116.249 115.700 0.127 0.000 2.578 95 S HA 0.638 5.111 4.470 0.005 0.000 0.301 95 S C -0.765 173.912 174.600 0.128 0.000 1.091 95 S CA -0.621 57.636 58.200 0.094 0.000 1.032 95 S CB 1.072 64.316 63.200 0.074 0.000 1.064 95 S HN 0.710 nan 8.310 nan 0.000 0.508 96 L N 3.180 124.452 121.223 0.082 0.000 2.540 96 L HA 0.187 4.530 4.340 0.005 0.000 0.276 96 L C -0.143 176.843 176.870 0.193 0.000 1.212 96 L CA -0.201 54.709 54.840 0.116 0.000 0.893 96 L CB -0.341 41.706 42.059 -0.019 0.000 1.138 96 L HN 0.635 nan 8.230 nan 0.000 0.491 97 L N 5.479 126.846 121.223 0.240 0.000 2.693 97 L HA -0.072 4.271 4.340 0.005 0.000 0.292 97 L C -0.098 176.898 176.870 0.209 0.000 1.243 97 L CA 1.180 56.161 54.840 0.235 0.000 0.903 97 L CB -0.174 42.040 42.059 0.259 0.000 1.160 97 L HN 0.703 nan 8.230 nan 0.000 0.496 98 Q N 5.627 125.457 119.800 0.049 0.000 2.327 98 Q HA 0.424 4.766 4.340 0.005 0.000 0.270 98 Q C -1.140 174.573 176.000 -0.478 0.000 1.022 98 Q CA -0.677 54.964 55.803 -0.269 0.000 0.773 98 Q CB 1.680 30.257 28.738 -0.268 0.000 1.251 98 Q HN 0.633 nan 8.270 nan 0.000 0.457 99 L N 3.119 123.889 121.223 -0.755 0.000 2.331 99 L HA 0.088 4.431 4.340 0.005 0.000 0.278 99 L C 1.190 177.763 176.870 -0.495 0.000 1.106 99 L CA -0.322 54.247 54.840 -0.452 0.000 0.824 99 L CB 0.782 42.677 42.059 -0.273 0.000 1.142 99 L HN 0.611 nan 8.230 nan 0.000 0.443 100 Q N 3.002 122.653 119.800 -0.247 0.000 1.940 100 Q HA 0.031 4.374 4.340 0.005 0.000 0.200 100 Q C 0.191 176.126 176.000 -0.108 0.000 0.977 100 Q CA 1.063 56.762 55.803 -0.173 0.000 0.841 100 Q CB -0.222 28.465 28.738 -0.085 0.000 0.901 100 Q HN 0.826 nan 8.270 nan 0.000 0.446 101 N N -1.141 117.531 118.700 -0.047 0.000 2.457 101 N HA 0.286 5.029 4.740 0.005 0.000 0.290 101 N C 0.257 175.779 175.510 0.020 0.000 1.232 101 N CA -0.096 52.949 53.050 -0.009 0.000 0.852 101 N CB 0.940 39.441 38.487 0.023 0.000 1.313 101 N HN -0.062 nan 8.380 nan 0.000 0.522 102 T N -3.936 110.658 114.554 0.066 0.000 3.098 102 T HA -0.066 4.287 4.350 0.005 0.000 0.266 102 T C 0.311 175.091 174.700 0.134 0.000 1.145 102 T CA 0.769 62.963 62.100 0.158 0.000 1.092 102 T CB -0.389 68.606 68.868 0.212 0.000 0.908 102 T HN 0.440 nan 8.240 nan 0.000 0.526 103 D N 1.018 121.473 120.400 0.091 0.000 2.328 103 D HA 0.099 4.741 4.640 0.005 0.000 0.226 103 D C 1.741 178.113 176.300 0.120 0.000 1.066 103 D CA 0.133 54.187 54.000 0.091 0.000 0.861 103 D CB 0.046 40.899 40.800 0.088 0.000 0.912 103 D HN 0.659 nan 8.370 nan 0.000 0.521 104 E N 0.102 120.363 120.200 0.103 0.000 2.046 104 E HA -0.022 4.331 4.350 0.005 0.000 0.190 104 E C 0.955 177.573 176.600 0.031 0.000 0.982 104 E CA 0.591 57.072 56.400 0.136 0.000 0.800 104 E CB 0.174 29.932 29.700 0.097 0.000 0.756 104 E HN 0.178 nan 8.360 nan 0.000 0.449 105 L N 1.869 123.011 121.223 -0.135 0.000 2.888 105 L HA 0.097 4.440 4.340 0.005 0.000 0.237 105 L C 0.917 177.444 176.870 -0.572 0.000 1.288 105 L CA -0.307 54.209 54.840 -0.540 0.000 1.110 105 L CB -0.073 41.749 42.059 -0.395 0.000 1.441 105 L HN 0.211 nan 8.230 nan 0.000 0.474 106 D N 1.754 121.970 120.400 -0.306 0.000 2.104 106 D HA -0.283 4.360 4.640 0.005 0.000 0.194 106 D C 1.935 178.050 176.300 -0.309 0.000 0.994 106 D CA 1.696 55.583 54.000 -0.188 0.000 0.830 106 D CB -0.001 40.821 40.800 0.037 0.000 0.959 106 D HN 0.466 nan 8.370 nan 0.000 0.452 107 F N -0.877 118.834 119.950 -0.399 0.000 2.664 107 F HA 0.126 4.656 4.527 0.005 0.000 0.297 107 F C 1.772 177.415 175.800 -0.263 0.000 1.164 107 F CA 0.263 58.028 58.000 -0.393 0.000 1.472 107 F CB -0.538 38.071 39.000 -0.651 0.000 1.108 107 F HN -0.002 nan 8.300 nan 0.000 0.596 108 M N 0.734 119.916 119.600 -0.696 0.000 2.504 108 M HA 0.155 4.638 4.480 0.005 0.000 0.370 108 M C 1.317 177.417 176.300 -0.332 0.000 1.110 108 M CA 0.183 55.181 55.300 -0.503 0.000 0.938 108 M CB 0.091 32.209 32.600 -0.803 0.000 1.460 108 M HN 0.188 nan 8.290 nan 0.000 0.535 109 S N -0.824 114.714 115.700 -0.271 0.000 2.547 109 S HA -0.060 4.413 4.470 0.005 0.000 0.235 109 S C 1.383 175.888 174.600 -0.158 0.000 0.980 109 S CA 1.033 59.112 58.200 -0.201 0.000 0.941 109 S CB -0.677 62.438 63.200 -0.141 0.000 0.763 109 S HN 0.621 nan 8.310 nan 0.000 0.532 110 S N 0.193 115.810 115.700 -0.139 0.000 2.605 110 S HA 0.279 4.752 4.470 0.005 0.000 0.217 110 S C 0.581 175.107 174.600 -0.122 0.000 0.958 110 S CA -0.356 57.779 58.200 -0.109 0.000 0.919 110 S CB -0.165 62.989 63.200 -0.077 0.000 0.780 110 S HN 0.363 nan 8.310 nan 0.000 0.507 111 S N 0.715 116.321 115.700 -0.157 0.000 2.603 111 S HA 0.329 4.802 4.470 0.005 0.000 0.268 111 S C 0.569 175.041 174.600 -0.214 0.000 1.317 111 S CA -0.440 57.666 58.200 -0.157 0.000 1.012 111 S CB 1.015 64.138 63.200 -0.130 0.000 0.926 111 S HN 0.542 nan 8.310 nan 0.000 0.539 112 Q N 0.273 119.939 119.800 -0.224 0.000 2.113 112 Q HA 0.185 4.528 4.340 0.005 0.000 0.225 112 Q C -0.287 175.502 176.000 -0.352 0.000 0.786 112 Q CA -0.248 55.395 55.803 -0.267 0.000 0.989 112 Q CB 0.720 29.365 28.738 -0.155 0.000 1.174 112 Q HN 0.642 nan 8.270 nan 0.000 0.470 113 Q N -0.146 119.411 119.800 -0.405 0.000 2.318 113 Q HA 0.286 4.628 4.340 0.005 0.000 0.222 113 Q C -0.663 174.864 176.000 -0.788 0.000 1.003 113 Q CA 0.292 55.782 55.803 -0.521 0.000 0.936 113 Q CB 0.743 29.075 28.738 -0.678 0.000 1.204 113 Q HN 0.031 nan 8.270 nan 0.000 0.524 114 F N 0.685 120.266 119.950 -0.616 0.000 2.449 114 F HA 0.339 4.869 4.527 0.004 0.000 0.342 114 F C -0.738 174.695 175.800 -0.611 0.000 1.127 114 F CA -0.623 57.069 58.000 -0.513 0.000 0.975 114 F CB 0.994 39.771 39.000 -0.371 0.000 1.146 114 F HN 0.326 nan 8.300 nan 0.000 0.444 115 Y N 1.016 121.306 120.300 -0.016 0.000 2.377 115 Y HA 0.263 4.816 4.550 0.004 0.000 0.339 115 Y C -0.386 175.627 175.900 0.190 0.000 1.011 115 Y CA -1.383 56.733 58.100 0.028 0.000 1.093 115 Y CB 1.073 39.548 38.460 0.026 0.000 1.201 115 Y HN 0.543 nan 8.280 nan 0.000 0.455 116 W N 5.806 127.335 121.300 0.382 0.000 2.347 116 W HA 0.248 4.910 4.660 0.004 0.000 0.333 116 W C 0.326 177.087 176.519 0.404 0.000 1.383 116 W CA -0.362 57.218 57.345 0.392 0.000 1.283 116 W CB 0.276 29.971 29.460 0.391 0.000 1.253 116 W HN 0.392 nan 8.180 nan 0.000 0.563 117 I N 0.597 121.613 120.570 0.744 0.000 3.474 117 I HA 0.795 4.968 4.170 0.005 0.000 0.294 117 I C 0.970 177.499 176.117 0.687 0.000 1.185 117 I CA -1.312 60.357 61.300 0.615 0.000 1.003 117 I CB 1.113 39.459 38.000 0.577 0.000 1.327 117 I HN 0.420 nan 8.210 nan 0.000 0.541 118 G N 2.250 111.440 108.800 0.651 0.000 4.178 118 G HA2 0.469 4.431 3.960 0.005 0.000 0.287 118 G HA3 0.469 4.431 3.960 0.005 0.000 0.287 118 G C -0.688 174.624 174.900 0.687 0.000 1.293 118 G CA 0.020 45.512 45.100 0.654 0.000 1.393 118 G HN 0.268 nan 8.290 nan 0.000 0.623 119 L N 1.666 123.194 121.223 0.507 0.000 2.334 119 L HA 0.840 5.183 4.340 0.005 0.000 0.273 119 L C 0.009 176.959 176.870 0.133 0.000 1.013 119 L CA -0.736 54.186 54.840 0.138 0.000 0.816 119 L CB 1.992 43.967 42.059 -0.140 0.000 1.278 119 L HN 0.255 nan 8.230 nan 0.000 0.431 120 S N 2.131 117.941 115.700 0.184 0.000 2.587 120 S HA 0.446 4.918 4.470 0.005 0.000 0.269 120 S C -1.394 173.279 174.600 0.122 0.000 1.154 120 S CA -0.751 57.508 58.200 0.099 0.000 0.824 120 S CB 0.847 63.953 63.200 -0.156 0.000 1.118 120 S HN 0.411 nan 8.310 nan 0.000 0.462 121 Y N 1.667 121.726 120.300 -0.402 0.000 2.313 121 Y HA 0.619 5.172 4.550 0.004 0.000 0.332 121 Y C 0.382 176.061 175.900 -0.369 0.000 1.071 121 Y CA -0.371 57.264 58.100 -0.775 0.000 1.169 121 Y CB 1.448 39.183 38.460 -1.208 0.000 1.192 121 Y HN 0.827 nan 8.280 nan 0.000 0.487 122 S N 6.295 121.445 115.700 -0.916 0.000 2.399 122 S HA 0.094 4.566 4.470 0.005 0.000 0.301 122 S C 1.106 175.297 174.600 -0.681 0.000 1.093 122 S CA -0.569 57.300 58.200 -0.551 0.000 1.077 122 S CB 0.012 63.075 63.200 -0.229 0.000 0.980 122 S HN 0.869 nan 8.310 nan 0.000 0.494 123 E N 4.494 124.477 120.200 -0.363 0.000 2.086 123 E HA -0.266 4.087 4.350 0.005 0.000 0.205 123 E C 1.082 177.556 176.600 -0.210 0.000 1.027 123 E CA 1.482 57.758 56.400 -0.208 0.000 0.830 123 E CB -0.535 29.105 29.700 -0.098 0.000 0.751 123 E HN 0.718 nan 8.360 nan 0.000 0.456 124 E N 0.770 120.853 120.200 -0.195 0.000 2.033 124 E HA -0.184 4.168 4.350 0.005 0.000 0.199 124 E C 1.915 178.285 176.600 -0.383 0.000 1.011 124 E CA 1.789 58.011 56.400 -0.296 0.000 0.815 124 E CB -0.394 29.075 29.700 -0.386 0.000 0.755 124 E HN 0.618 nan 8.360 nan 0.000 0.451 125 H N -1.058 117.896 119.070 -0.192 0.000 2.551 125 H HA 0.168 4.727 4.556 0.004 0.000 0.271 125 H C -0.077 175.146 175.328 -0.175 0.000 0.984 125 H CA 0.632 56.590 56.048 -0.151 0.000 1.164 125 H CB 0.310 29.996 29.762 -0.126 0.000 1.437 125 H HN -0.001 nan 8.280 nan 0.000 0.550 126 T N 0.041 114.479 114.554 -0.193 0.000 3.882 126 T HA -0.106 4.247 4.350 0.005 0.000 0.366 126 T C 0.119 174.762 174.700 -0.095 0.000 0.760 126 T CA 0.658 62.668 62.100 -0.150 0.000 1.931 126 T CB -1.909 66.977 68.868 0.030 0.000 1.807 126 T HN 0.707 nan 8.240 nan 0.000 0.790 127 A N -0.398 122.182 122.820 -0.400 0.000 2.606 127 A HA 0.687 5.010 4.320 0.005 0.000 0.293 127 A C -1.223 176.211 177.584 -0.250 0.000 1.082 127 A CA -1.186 50.794 52.037 -0.094 0.000 0.685 127 A CB 0.927 19.923 19.000 -0.006 0.000 1.284 127 A HN 0.337 nan 8.150 nan 0.000 0.408 128 W N 0.837 122.204 121.300 0.112 0.000 2.287 128 W HA 0.601 5.263 4.660 0.003 0.000 0.313 128 W C -0.152 176.269 176.519 -0.163 0.000 1.267 128 W CA 0.191 57.563 57.345 0.044 0.000 1.201 128 W CB 0.878 30.402 29.460 0.107 0.000 1.196 128 W HN 0.466 nan 8.180 nan 0.000 0.536 129 L N 2.474 123.706 121.223 0.015 0.000 2.401 129 L HA 0.483 4.825 4.340 0.005 0.000 0.266 129 L C -0.443 176.381 176.870 -0.077 0.000 0.991 129 L CA -1.153 53.635 54.840 -0.086 0.000 0.818 129 L CB 1.485 43.492 42.059 -0.087 0.000 1.321 129 L HN 0.448 nan 8.230 nan 0.000 0.413 130 W N 1.179 122.544 121.300 0.109 0.000 2.093 130 W HA 0.150 4.813 4.660 0.004 0.000 0.352 130 W C 1.461 178.048 176.519 0.114 0.000 1.294 130 W CA -0.205 57.217 57.345 0.128 0.000 1.290 130 W CB 0.510 30.020 29.460 0.084 0.000 1.149 130 W HN 0.545 nan 8.180 nan 0.000 0.606 131 E N 0.467 120.926 120.200 0.433 0.000 2.265 131 E HA -0.215 4.138 4.350 0.005 0.000 0.196 131 E C 1.270 177.978 176.600 0.181 0.000 0.996 131 E CA 1.141 57.701 56.400 0.266 0.000 0.832 131 E CB -0.274 29.560 29.700 0.223 0.000 0.756 131 E HN 0.585 nan 8.360 nan 0.000 0.491 132 N N -1.090 117.729 118.700 0.198 0.000 2.370 132 N HA 0.027 4.770 4.740 0.005 0.000 0.198 132 N C 1.238 176.805 175.510 0.095 0.000 1.156 132 N CA 0.493 53.612 53.050 0.116 0.000 0.839 132 N CB 0.638 39.173 38.487 0.081 0.000 0.989 132 N HN 0.070 nan 8.380 nan 0.000 0.468 133 G N 0.653 109.514 108.800 0.102 0.000 2.363 133 G HA2 -0.408 3.555 3.960 0.005 0.000 0.238 133 G HA3 -0.408 3.555 3.960 0.005 0.000 0.238 133 G C 0.337 175.250 174.900 0.022 0.000 1.062 133 G CA 0.434 45.551 45.100 0.028 0.000 0.629 133 G HN 0.767 nan 8.290 nan 0.000 0.514 134 S N 0.875 116.638 115.700 0.105 0.000 2.576 134 S HA 0.671 5.144 4.470 0.005 0.000 0.272 134 S C 0.627 175.334 174.600 0.179 0.000 1.352 134 S CA 0.706 58.979 58.200 0.122 0.000 1.021 134 S CB 1.600 64.883 63.200 0.138 0.000 0.887 134 S HN 1.993 nan 8.310 nan 0.000 0.542 135 A N 1.305 124.190 122.820 0.109 0.000 2.264 135 A HA 0.623 4.945 4.320 0.005 0.000 0.304 135 A C -0.214 177.431 177.584 0.103 0.000 1.100 135 A CA -0.860 51.204 52.037 0.046 0.000 0.839 135 A CB 0.279 19.267 19.000 -0.020 0.000 1.121 135 A HN 1.111 nan 8.150 nan 0.000 0.496 136 L N 1.674 122.859 121.223 -0.064 0.000 2.313 136 L HA 0.399 4.742 4.340 0.005 0.000 0.282 136 L C 0.753 177.525 176.870 -0.163 0.000 1.092 136 L CA 0.378 55.148 54.840 -0.115 0.000 0.831 136 L CB 0.746 42.620 42.059 -0.308 0.000 1.159 136 L HN 0.699 nan 8.230 nan 0.000 0.442 137 S N 3.095 118.743 115.700 -0.088 0.000 2.558 137 S HA -0.035 4.438 4.470 0.005 0.000 0.293 137 S C 1.083 175.467 174.600 -0.359 0.000 1.292 137 S CA -0.047 58.019 58.200 -0.223 0.000 1.063 137 S CB 0.653 63.753 63.200 -0.167 0.000 0.831 137 S HN 0.840 nan 8.310 nan 0.000 0.499 138 Q N 3.086 122.624 119.800 -0.436 0.000 2.439 138 Q HA -0.027 4.316 4.340 0.005 0.000 0.211 138 Q C 0.733 176.769 176.000 0.059 0.000 0.978 138 Q CA 1.668 57.281 55.803 -0.316 0.000 0.897 138 Q CB -0.191 28.458 28.738 -0.148 0.000 0.956 138 Q HN 0.837 nan 8.270 nan 0.000 0.483 139 Y N -0.996 119.268 120.300 -0.061 0.000 2.239 139 Y HA 0.102 4.654 4.550 0.003 0.000 0.293 139 Y C 1.936 177.806 175.900 -0.049 0.000 1.126 139 Y CA -0.621 57.474 58.100 -0.009 0.000 1.128 139 Y CB -1.038 37.417 38.460 -0.009 0.000 1.066 139 Y HN -0.043 nan 8.280 nan 0.000 0.516 140 L N -0.647 120.570 121.223 -0.010 0.000 2.169 140 L HA -0.306 4.036 4.340 0.005 0.000 0.244 140 L C -0.202 176.539 176.870 -0.216 0.000 1.122 140 L CA 1.895 56.552 54.840 -0.306 0.000 0.848 140 L CB -0.657 40.948 42.059 -0.756 0.000 0.953 140 L HN 0.081 nan 8.230 nan 0.000 0.447 141 F N -1.282 118.793 119.950 0.209 0.000 2.403 141 F HA 0.333 4.862 4.527 0.004 0.000 0.355 141 F C -1.650 174.298 175.800 0.248 0.000 1.119 141 F CA -2.699 55.445 58.000 0.239 0.000 1.007 141 F CB 0.113 39.308 39.000 0.325 0.000 1.194 141 F HN -0.134 nan 8.300 nan 0.000 0.443 142 P HA -0.053 nan 4.420 nan 0.000 0.229 142 P C 1.087 178.429 177.300 0.071 0.000 1.160 142 P CA 0.929 64.178 63.100 0.248 0.000 0.777 142 P CB 0.251 32.040 31.700 0.149 0.000 0.814 143 S N -1.125 114.540 115.700 -0.058 0.000 2.557 143 S HA 0.032 4.505 4.470 0.005 0.000 0.223 143 S C 1.487 175.568 174.600 -0.865 0.000 0.969 143 S CA -0.568 57.415 58.200 -0.362 0.000 0.927 143 S CB -1.665 61.389 63.200 -0.243 0.000 0.806 143 S HN 0.130 nan 8.310 nan 0.000 0.489 144 F N 2.569 122.014 119.950 -0.842 0.000 2.225 144 F HA -0.086 4.443 4.527 0.004 0.000 0.302 144 F C 1.907 177.322 175.800 -0.641 0.000 1.068 144 F CA 1.198 58.466 58.000 -1.220 0.000 1.327 144 F CB -1.004 37.753 39.000 -0.405 0.000 1.043 144 F HN 0.151 nan 8.300 nan 0.000 0.506 145 E N 0.823 120.282 120.200 -1.234 0.000 2.086 145 E HA -0.233 4.120 4.350 0.005 0.000 0.200 145 E C 2.052 178.454 176.600 -0.329 0.000 1.012 145 E CA 2.318 58.279 56.400 -0.732 0.000 0.812 145 E CB -0.963 28.343 29.700 -0.656 0.000 0.743 145 E HN 0.686 nan 8.360 nan 0.000 0.453 146 T N -1.392 112.939 114.554 -0.372 0.000 3.163 146 T HA 0.133 4.486 4.350 0.005 0.000 0.252 146 T C 0.386 175.087 174.700 0.001 0.000 1.056 146 T CA -0.460 61.544 62.100 -0.161 0.000 0.947 146 T CB -0.303 68.476 68.868 -0.147 0.000 1.016 146 T HN -0.209 nan 8.240 nan 0.000 0.554 147 F N 3.342 123.281 119.950 -0.018 0.000 2.518 147 F HA 0.284 4.815 4.527 0.007 0.000 0.359 147 F C 0.996 176.895 175.800 0.165 0.000 1.118 147 F CA -2.100 55.903 58.000 0.004 0.000 1.287 147 F CB 0.045 38.900 39.000 -0.241 0.000 1.132 147 F HN 0.226 nan 8.300 nan 0.000 0.587 148 N N 1.338 120.229 118.700 0.319 0.000 2.442 148 N HA -0.019 4.724 4.740 0.005 0.000 0.265 148 N C 0.959 176.615 175.510 0.244 0.000 1.138 148 N CA 0.141 53.305 53.050 0.191 0.000 0.956 148 N CB 0.944 39.486 38.487 0.091 0.000 1.067 148 N HN 0.762 nan 8.380 nan 0.000 0.474 149 T N 1.195 115.735 114.554 -0.023 0.000 3.077 149 T HA -0.033 4.320 4.350 0.005 0.000 0.269 149 T C 1.075 175.655 174.700 -0.199 0.000 1.146 149 T CA 0.774 62.609 62.100 -0.443 0.000 1.091 149 T CB 0.017 68.266 68.868 -1.031 0.000 0.892 149 T HN 0.456 nan 8.240 nan 0.000 0.533 150 K N 1.030 121.398 120.400 -0.053 0.000 2.404 150 K HA 0.256 4.579 4.320 0.005 0.000 0.194 150 K C -0.030 176.564 176.600 -0.010 0.000 1.023 150 K CA 0.000 56.268 56.287 -0.032 0.000 1.094 150 K CB 0.078 32.565 32.500 -0.021 0.000 0.841 150 K HN 0.410 nan 8.250 nan 0.000 0.523 151 N N 0.087 118.821 118.700 0.057 0.000 2.443 151 N HA 0.212 4.955 4.740 0.005 0.000 0.293 151 N C -0.423 175.095 175.510 0.014 0.000 1.159 151 N CA -0.477 52.594 53.050 0.036 0.000 0.904 151 N CB 1.242 39.761 38.487 0.053 0.000 1.214 151 N HN -0.116 nan 8.380 nan 0.000 0.513 152 c N 0.417 118.925 118.600 -0.153 0.000 2.349 152 c HA 0.572 5.144 4.570 0.005 0.000 0.361 152 c C 0.269 174.320 174.090 -0.066 0.000 1.189 152 c CA -0.771 55.347 56.329 -0.352 0.000 2.155 152 c CB 0.456 42.283 42.510 -1.138 0.000 2.336 152 c HN 0.474 nan 8.230 nan 0.000 0.540 153 I N 1.755 122.286 120.570 -0.066 0.000 2.437 153 I HA 0.574 4.747 4.170 0.005 0.000 0.298 153 I C 0.367 176.662 176.117 0.298 0.000 0.984 153 I CA -0.318 60.918 61.300 -0.108 0.000 1.214 153 I CB 0.642 38.427 38.000 -0.359 0.000 1.365 153 I HN 0.795 nan 8.210 nan 0.000 0.469 154 A N 5.968 128.845 122.820 0.094 0.000 2.343 154 A HA 0.624 4.947 4.320 0.005 0.000 0.316 154 A C -1.397 176.318 177.584 0.217 0.000 1.104 154 A CA -0.461 51.665 52.037 0.148 0.000 0.768 154 A CB 1.208 20.074 19.000 -0.224 0.000 1.213 154 A HN 0.604 nan 8.150 nan 0.000 0.456 155 Y N 1.992 122.392 120.300 0.167 0.000 2.496 155 Y HA 0.647 5.199 4.550 0.004 0.000 0.331 155 Y C -0.283 175.647 175.900 0.050 0.000 1.140 155 Y CA -1.204 56.970 58.100 0.123 0.000 1.166 155 Y CB 1.754 40.323 38.460 0.182 0.000 1.249 155 Y HN 0.718 nan 8.280 nan 0.000 0.479 156 N N 4.746 122.908 118.700 -0.896 0.000 2.504 156 N HA 0.408 5.151 4.740 0.005 0.000 0.280 156 N C -2.517 172.361 175.510 -1.053 0.000 1.052 156 N CA -2.109 50.359 53.050 -0.969 0.000 0.887 156 N CB 2.294 40.015 38.487 -1.276 0.000 1.323 156 N HN 0.233 nan 8.380 nan 0.000 0.509 157 P HA -0.311 nan 4.420 nan 0.000 0.224 157 P C 0.635 177.730 177.300 -0.342 0.000 1.154 157 P CA 1.275 64.097 63.100 -0.464 0.000 0.868 157 P CB 0.199 31.689 31.700 -0.349 0.000 0.782 158 N N -1.446 117.048 118.700 -0.343 0.000 2.011 158 N HA -0.136 4.607 4.740 0.005 0.000 0.199 158 N C 1.657 177.116 175.510 -0.084 0.000 1.047 158 N CA 2.360 55.294 53.050 -0.192 0.000 0.863 158 N CB -0.840 37.536 38.487 -0.186 0.000 1.056 158 N HN 0.334 nan 8.380 nan 0.000 0.427 159 G N -1.696 107.048 108.800 -0.094 0.000 3.784 159 G HA2 -0.102 3.860 3.960 0.005 0.000 0.220 159 G HA3 -0.102 3.860 3.960 0.005 0.000 0.220 159 G C -0.465 174.618 174.900 0.305 0.000 0.895 159 G CA -0.529 44.704 45.100 0.222 0.000 0.939 159 G HN 0.128 nan 8.290 nan 0.000 0.708 160 N N 1.163 119.900 118.700 0.060 0.000 2.456 160 N HA 0.669 5.412 4.740 0.005 0.000 0.288 160 N C -0.181 175.447 175.510 0.197 0.000 1.059 160 N CA 0.482 53.624 53.050 0.153 0.000 0.946 160 N CB 1.919 40.479 38.487 0.122 0.000 1.150 160 N HN 0.449 nan 8.380 nan 0.000 0.479 161 A N 2.726 125.644 122.820 0.163 0.000 2.350 161 A HA 0.770 5.093 4.320 0.005 0.000 0.324 161 A C -0.769 176.777 177.584 -0.063 0.000 1.118 161 A CA -0.593 51.411 52.037 -0.055 0.000 0.783 161 A CB 1.037 19.659 19.000 -0.630 0.000 1.236 161 A HN 0.595 nan 8.150 nan 0.000 0.457 162 L N 2.117 123.205 121.223 -0.224 0.000 2.408 162 L HA 0.385 4.728 4.340 0.005 0.000 0.268 162 L C -1.135 175.478 176.870 -0.428 0.000 0.986 162 L CA -0.971 53.678 54.840 -0.319 0.000 0.820 162 L CB 2.388 44.148 42.059 -0.499 0.000 1.303 162 L HN 0.879 nan 8.230 nan 0.000 0.411 163 D N 2.279 122.420 120.400 -0.433 0.000 2.396 163 D HA 0.277 4.920 4.640 0.005 0.000 0.225 163 D C -0.484 175.726 176.300 -0.151 0.000 1.121 163 D CA -0.335 53.423 54.000 -0.403 0.000 0.853 163 D CB 1.310 41.851 40.800 -0.432 0.000 1.043 163 D HN 0.440 nan 8.370 nan 0.000 0.500 164 E N 0.736 120.911 120.200 -0.041 0.000 2.299 164 E HA 0.307 4.660 4.350 0.005 0.000 0.260 164 E C -0.481 176.214 176.600 0.158 0.000 0.944 164 E CA -1.196 55.229 56.400 0.041 0.000 0.815 164 E CB 1.555 31.247 29.700 -0.014 0.000 1.252 164 E HN 0.358 nan 8.360 nan 0.000 0.418 165 S N -0.060 115.723 115.700 0.138 0.000 2.549 165 S HA -0.037 4.435 4.470 0.005 0.000 0.286 165 S C 0.962 175.671 174.600 0.182 0.000 1.314 165 S CA -0.569 57.703 58.200 0.120 0.000 1.062 165 S CB 0.088 63.341 63.200 0.088 0.000 0.865 165 S HN 0.616 nan 8.310 nan 0.000 0.498 166 c N 4.380 122.998 118.600 0.031 0.000 2.460 166 c HA 0.029 4.602 4.570 0.005 0.000 0.291 166 c C 2.136 176.269 174.090 0.073 0.000 1.493 166 c CA 0.035 56.323 56.329 -0.068 0.000 1.748 166 c CB -1.467 40.960 42.510 -0.138 0.000 1.656 166 c HN 0.793 nan 8.230 nan 0.000 0.576 167 E N 0.284 120.566 120.200 0.136 0.000 2.201 167 E HA 0.045 4.398 4.350 0.005 0.000 0.193 167 E C 0.141 176.873 176.600 0.220 0.000 0.957 167 E CA 0.369 56.857 56.400 0.147 0.000 0.858 167 E CB -0.411 29.348 29.700 0.097 0.000 0.816 167 E HN 0.557 nan 8.360 nan 0.000 0.475 168 D N 2.677 123.232 120.400 0.258 0.000 2.571 168 D HA -0.035 4.608 4.640 0.005 0.000 0.231 168 D C 0.249 176.752 176.300 0.338 0.000 1.133 168 D CA 0.732 54.875 54.000 0.239 0.000 0.862 168 D CB 0.588 41.495 40.800 0.178 0.000 1.179 168 D HN -0.158 nan 8.370 nan 0.000 0.474 169 K N 2.594 123.116 120.400 0.203 0.000 2.276 169 K HA 0.272 4.595 4.320 0.005 0.000 0.283 169 K C 0.013 176.673 176.600 0.100 0.000 1.044 169 K CA -0.374 56.042 56.287 0.216 0.000 0.944 169 K CB 0.771 33.355 32.500 0.139 0.000 1.012 169 K HN 0.320 nan 8.250 nan 0.000 0.472 170 N N 1.448 120.224 118.700 0.127 0.000 2.732 170 N HA 0.321 5.064 4.740 0.005 0.000 0.259 170 N C -0.827 174.706 175.510 0.039 0.000 1.402 170 N CA -0.760 52.169 53.050 -0.201 0.000 0.829 170 N CB 1.617 39.474 38.487 -1.050 0.000 1.495 170 N HN 0.331 nan 8.380 nan 0.000 0.511 171 R N -0.056 120.421 120.500 -0.038 0.000 2.637 171 R HA 0.356 4.699 4.340 0.005 0.000 0.269 171 R C -0.674 175.867 176.300 0.402 0.000 1.089 171 R CA -0.157 56.037 56.100 0.155 0.000 1.177 171 R CB 0.453 30.749 30.300 -0.007 0.000 1.091 171 R HN 0.584 nan 8.270 nan 0.000 0.540 172 Y N -1.843 118.617 120.300 0.266 0.000 2.615 172 Y HA 0.672 5.224 4.550 0.004 0.000 0.341 172 Y C -0.932 174.986 175.900 0.029 0.000 1.089 172 Y CA -1.460 56.798 58.100 0.263 0.000 1.049 172 Y CB 1.164 39.782 38.460 0.262 0.000 1.296 172 Y HN 0.265 nan 8.280 nan 0.000 0.470 173 I N 2.130 122.782 120.570 0.136 0.000 2.499 173 I HA 0.417 4.590 4.170 0.005 0.000 0.288 173 I C -1.056 175.144 176.117 0.137 0.000 1.048 173 I CA -0.659 60.589 61.300 -0.085 0.000 1.062 173 I CB 1.752 39.690 38.000 -0.104 0.000 1.238 173 I HN 0.681 nan 8.210 nan 0.000 0.426 174 c N 5.226 123.891 118.600 0.108 0.000 2.366 174 c HA 0.524 5.096 4.570 0.005 0.000 0.345 174 c C 0.145 174.378 174.090 0.239 0.000 1.209 174 c CA -0.494 55.972 56.329 0.229 0.000 2.050 174 c CB 1.403 44.092 42.510 0.298 0.000 2.359 174 c HN 0.689 nan 8.230 nan 0.000 0.527 175 K N 2.174 122.734 120.400 0.267 0.000 2.427 175 K HA 0.413 4.736 4.320 0.005 0.000 0.252 175 K C -1.322 175.372 176.600 0.156 0.000 0.931 175 K CA -0.258 56.136 56.287 0.179 0.000 0.793 175 K CB 1.262 33.845 32.500 0.138 0.000 1.211 175 K HN 0.771 nan 8.250 nan 0.000 0.426 176 Q N 3.024 122.878 119.800 0.090 0.000 2.333 176 Q HA 0.211 4.554 4.340 0.005 0.000 0.268 176 Q C -0.628 175.332 176.000 -0.067 0.000 1.007 176 Q CA -0.820 54.998 55.803 0.024 0.000 0.810 176 Q CB 2.153 30.891 28.738 0.001 0.000 1.264 176 Q HN 0.492 nan 8.270 nan 0.000 0.452 177 Q N 1.650 121.418 119.800 -0.053 0.000 2.500 177 Q HA 0.240 4.582 4.340 0.005 0.000 0.215 177 Q C 0.151 176.113 176.000 -0.062 0.000 1.062 177 Q CA 0.246 56.011 55.803 -0.064 0.000 0.996 177 Q CB 0.935 29.646 28.738 -0.044 0.000 1.239 177 Q HN 0.653 nan 8.270 nan 0.000 0.578 178 L N 1.123 122.312 121.223 -0.058 0.000 3.573 178 L HA 0.220 4.563 4.340 0.005 0.000 0.335 178 L C -0.163 176.681 176.870 -0.044 0.000 1.321 178 L CA -0.094 54.714 54.840 -0.053 0.000 1.009 178 L CB 0.638 42.663 42.059 -0.058 0.000 1.417 178 L HN 0.497 nan 8.230 nan 0.000 0.619 179 I N 0.000 120.546 120.570 -0.040 0.000 2.984 179 I HA 0.000 4.173 4.170 0.005 0.000 0.288 179 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 179 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494