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 3cii_1_G DATA FIRST_RESID 59 DATA SEQUENCE cScQEKWVGY RcNcYFISSE QKTWNESRHL cASQKSSLLQ LQNTDELDFM DATA SEQUENCE SSSQQFYWIG LSYSEEHTAW LWENGSALSQ YLFPSFETFN TKNcIAYNPN DATA SEQUENCE GNALDEScED KNRYIcKQQL I 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 59 c HA 0.000 nan 4.570 nan 0.000 0.325 59 c C 0.000 174.063 174.090 -0.045 0.000 1.270 59 c CA 0.000 56.300 56.329 -0.049 0.000 1.963 59 c CB 0.000 42.480 42.510 -0.050 0.000 2.134 60 S N 1.095 116.762 115.700 -0.055 0.000 2.588 60 S HA 0.917 5.387 4.470 0.000 0.000 0.269 60 S C -0.841 173.716 174.600 -0.072 0.000 1.157 60 S CA -0.566 57.603 58.200 -0.051 0.000 0.824 60 S CB 1.396 64.569 63.200 -0.045 0.000 1.126 60 S HN 0.928 nan 8.310 nan 0.000 0.464 61 c N 0.729 119.294 118.600 -0.057 0.000 2.967 61 c HA 0.697 5.267 4.570 0.000 0.000 0.372 61 c C 0.042 174.074 174.090 -0.097 0.000 1.455 61 c CA -0.630 55.650 56.329 -0.080 0.000 1.638 61 c CB 1.703 44.221 42.510 0.013 0.000 2.096 61 c HN 0.997 nan 8.230 nan 0.000 0.466 62 Q N 0.292 119.987 119.800 -0.176 0.000 2.237 62 Q HA 0.221 4.561 4.340 0.000 0.000 0.219 62 Q C 0.546 176.634 176.000 0.148 0.000 0.999 62 Q CA -0.307 55.412 55.803 -0.141 0.000 0.959 62 Q CB 1.125 29.537 28.738 -0.542 0.000 1.173 62 Q HN 0.682 nan 8.270 nan 0.000 0.527 63 E N 1.033 121.342 120.200 0.181 0.000 2.006 63 E HA -0.162 4.188 4.350 0.000 0.000 0.192 63 E C 1.134 177.880 176.600 0.243 0.000 0.993 63 E CA 1.039 57.543 56.400 0.173 0.000 0.808 63 E CB 0.182 29.951 29.700 0.115 0.000 0.764 63 E HN 0.343 nan 8.360 nan 0.000 0.449 64 K N -0.340 120.243 120.400 0.307 0.000 2.632 64 K HA -0.033 4.287 4.320 0.000 0.000 0.196 64 K C -0.989 175.739 176.600 0.213 0.000 1.023 64 K CA -0.118 56.305 56.287 0.227 0.000 1.098 64 K CB 0.077 32.699 32.500 0.203 0.000 0.862 64 K HN 0.049 nan 8.250 nan 0.000 0.504 65 W N -0.432 120.951 121.300 0.138 0.000 2.570 65 W HA 0.337 4.997 4.660 0.000 0.000 0.337 65 W C -0.382 176.194 176.519 0.095 0.000 1.067 65 W CA -0.713 56.732 57.345 0.167 0.000 1.229 65 W CB 1.035 30.550 29.460 0.092 0.000 1.355 65 W HN -0.373 nan 8.180 nan 0.000 0.555 66 V N 2.728 122.824 119.914 0.302 0.000 2.547 66 V HA 0.897 5.017 4.120 0.000 0.000 0.299 66 V C -0.200 175.995 176.094 0.168 0.000 1.040 66 V CA -0.687 61.700 62.300 0.146 0.000 0.913 66 V CB 1.244 33.078 31.823 0.020 0.000 0.992 66 V HN 0.619 nan 8.190 nan 0.000 0.449 67 G N 4.995 113.835 108.800 0.068 0.000 2.533 67 G HA2 0.558 4.518 3.960 0.000 0.000 0.310 67 G HA3 0.558 4.518 3.960 0.000 0.000 0.310 67 G C -1.829 173.138 174.900 0.112 0.000 1.266 67 G CA -0.300 44.838 45.100 0.065 0.000 0.967 67 G HN 0.722 nan 8.290 nan 0.000 0.493 68 Y N 3.222 123.520 120.300 -0.003 0.000 2.442 68 Y HA 0.407 4.957 4.550 0.000 0.000 0.344 68 Y C 1.082 177.021 175.900 0.064 0.000 0.976 68 Y CA -1.650 56.495 58.100 0.074 0.000 1.040 68 Y CB 1.391 40.027 38.460 0.294 0.000 1.228 68 Y HN 0.864 nan 8.280 nan 0.000 0.451 69 R N 3.004 123.355 120.500 -0.249 0.000 3.225 69 R HA -0.283 4.057 4.340 0.000 0.000 0.245 69 R C 0.304 176.528 176.300 -0.127 0.000 0.928 69 R CA 0.830 56.782 56.100 -0.247 0.000 0.632 69 R CB -2.813 27.275 30.300 -0.353 0.000 1.038 69 R HN 0.997 nan 8.270 nan 0.000 0.461 70 c N -0.137 118.407 118.600 -0.094 0.000 4.274 70 c HA -0.190 4.380 4.570 0.000 0.000 0.297 70 c C -0.133 173.886 174.090 -0.119 0.000 1.446 70 c CA 1.169 57.445 56.329 -0.089 0.000 2.016 70 c CB -1.885 40.578 42.510 -0.079 0.000 1.273 70 c HN 0.833 nan 8.230 nan 0.000 0.782 71 N N -0.173 118.427 118.700 -0.166 0.000 2.314 71 N HA 0.552 5.292 4.740 0.000 0.000 0.304 71 N C -0.546 174.758 175.510 -0.343 0.000 1.073 71 N CA -0.233 52.629 53.050 -0.313 0.000 0.822 71 N CB 1.289 39.450 38.487 -0.542 0.000 1.280 71 N HN 0.366 nan 8.380 nan 0.000 0.489 72 c N 2.539 120.987 118.600 -0.252 0.000 2.265 72 c HA 0.432 5.002 4.570 0.000 0.000 0.332 72 c C -0.269 173.893 174.090 0.120 0.000 1.248 72 c CA -0.618 55.693 56.329 -0.030 0.000 1.727 72 c CB -1.647 40.830 42.510 -0.055 0.000 2.348 72 c HN 0.551 nan 8.230 nan 0.000 0.519 73 Y N 1.392 121.961 120.300 0.449 0.000 2.387 73 Y HA 0.489 5.039 4.550 0.000 0.000 0.336 73 Y C -0.065 176.020 175.900 0.310 0.000 1.067 73 Y CA -0.758 57.575 58.100 0.388 0.000 1.114 73 Y CB 1.198 39.818 38.460 0.268 0.000 1.208 73 Y HN 0.674 nan 8.280 nan 0.000 0.458 74 F N 4.884 124.806 119.950 -0.047 0.000 2.434 74 F HA 0.557 5.084 4.527 0.000 0.000 0.355 74 F C -0.979 174.595 175.800 -0.377 0.000 1.115 74 F CA -0.879 56.706 58.000 -0.692 0.000 1.010 74 F CB 0.358 38.420 39.000 -1.562 0.000 1.234 74 F HN 0.317 nan 8.300 nan 0.000 0.439 75 I N 4.265 124.446 120.570 -0.647 0.000 2.532 75 I HA 0.262 4.432 4.170 0.000 0.000 0.292 75 I C 0.288 175.833 176.117 -0.953 0.000 1.014 75 I CA -0.533 60.377 61.300 -0.649 0.000 1.340 75 I CB 1.571 39.313 38.000 -0.431 0.000 1.422 75 I HN 0.557 nan 8.210 nan 0.000 0.528 76 S N 2.863 118.156 115.700 -0.680 0.000 2.541 76 S HA 0.298 4.768 4.470 0.000 0.000 0.283 76 S C 0.668 175.053 174.600 -0.359 0.000 1.196 76 S CA -0.589 57.163 58.200 -0.747 0.000 1.062 76 S CB 1.620 64.323 63.200 -0.829 0.000 1.009 76 S HN 0.638 nan 8.310 nan 0.000 0.502 77 S N 2.770 118.280 115.700 -0.316 0.000 2.406 77 S HA 0.108 4.578 4.470 0.000 0.000 0.224 77 S C 0.343 174.901 174.600 -0.071 0.000 1.030 77 S CA 0.238 58.351 58.200 -0.145 0.000 0.958 77 S CB -0.376 62.771 63.200 -0.089 0.000 0.811 77 S HN 0.881 nan 8.310 nan 0.000 0.489 78 E N 0.908 121.085 120.200 -0.038 0.000 2.285 78 E HA 0.436 4.786 4.350 0.000 0.000 0.254 78 E C -0.611 176.046 176.600 0.095 0.000 1.011 78 E CA -0.821 55.611 56.400 0.053 0.000 0.873 78 E CB 0.568 30.344 29.700 0.127 0.000 1.229 78 E HN 0.047 nan 8.360 nan 0.000 0.422 79 Q N 1.187 121.056 119.800 0.115 0.000 2.341 79 Q HA 0.391 4.731 4.340 0.000 0.000 0.268 79 Q C -0.638 175.479 176.000 0.195 0.000 1.013 79 Q CA -0.614 55.269 55.803 0.133 0.000 0.798 79 Q CB 1.711 30.486 28.738 0.061 0.000 1.253 79 Q HN 0.300 nan 8.270 nan 0.000 0.457 80 K N 1.057 121.628 120.400 0.285 0.000 2.439 80 K HA 0.532 4.852 4.320 0.000 0.000 0.260 80 K C -0.190 176.613 176.600 0.339 0.000 1.032 80 K CA -0.811 55.625 56.287 0.248 0.000 0.882 80 K CB 1.048 33.650 32.500 0.170 0.000 1.420 80 K HN 0.379 nan 8.250 nan 0.000 0.455 81 T N 0.500 115.180 114.554 0.211 0.000 2.860 81 T HA 0.013 4.363 4.350 0.000 0.000 0.299 81 T C 0.961 175.654 174.700 -0.012 0.000 1.045 81 T CA -0.251 61.966 62.100 0.195 0.000 1.071 81 T CB 0.543 69.468 68.868 0.095 0.000 0.985 81 T HN 0.663 nan 8.240 nan 0.000 0.537 82 W N 2.283 123.254 121.300 -0.549 0.000 2.354 82 W HA -0.188 4.472 4.660 0.000 0.000 0.315 82 W C 2.340 178.539 176.519 -0.534 0.000 1.206 82 W CA 1.405 58.057 57.345 -1.154 0.000 1.290 82 W CB -0.323 28.244 29.460 -1.488 0.000 1.152 82 W HN 0.694 nan 8.180 nan 0.000 0.489 83 N N 0.679 119.366 118.700 -0.021 0.000 2.021 83 N HA -0.265 4.475 4.740 0.000 0.000 0.198 83 N C 1.643 177.048 175.510 -0.175 0.000 1.041 83 N CA 2.506 55.532 53.050 -0.041 0.000 0.862 83 N CB -0.787 37.754 38.487 0.090 0.000 1.048 83 N HN 0.372 nan 8.380 nan 0.000 0.427 84 E N -0.309 119.850 120.200 -0.068 0.000 2.070 84 E HA -0.183 4.167 4.350 0.000 0.000 0.197 84 E C 2.048 178.550 176.600 -0.163 0.000 1.004 84 E CA 1.705 58.094 56.400 -0.018 0.000 0.805 84 E CB -0.191 29.509 29.700 0.001 0.000 0.744 84 E HN 0.594 nan 8.360 nan 0.000 0.451 85 S N 0.922 116.394 115.700 -0.379 0.000 2.368 85 S HA -0.230 4.240 4.470 0.000 0.000 0.225 85 S C 1.994 176.312 174.600 -0.471 0.000 1.030 85 S CA 1.134 58.939 58.200 -0.659 0.000 0.999 85 S CB -0.314 62.356 63.200 -0.883 0.000 0.844 85 S HN 0.163 nan 8.310 nan 0.000 0.459 86 R N 0.780 120.945 120.500 -0.559 0.000 2.097 86 R HA -0.200 4.140 4.340 0.000 0.000 0.236 86 R C 2.340 178.478 176.300 -0.271 0.000 1.135 86 R CA 2.207 58.008 56.100 -0.498 0.000 0.934 86 R CB -0.712 29.145 30.300 -0.738 0.000 0.846 86 R HN 0.664 nan 8.270 nan 0.000 0.431 87 H N -0.101 118.874 119.070 -0.159 0.000 2.353 87 H HA -0.155 4.401 4.556 0.000 0.000 0.298 87 H C 2.120 177.428 175.328 -0.034 0.000 1.103 87 H CA 1.871 57.875 56.048 -0.074 0.000 1.293 87 H CB -0.099 29.628 29.762 -0.058 0.000 1.372 87 H HN 0.198 nan 8.280 nan 0.000 0.501 88 L N -0.610 120.656 121.223 0.072 0.000 2.201 88 L HA -0.205 4.135 4.340 0.000 0.000 0.212 88 L C 2.258 179.223 176.870 0.157 0.000 1.105 88 L CA 0.562 55.462 54.840 0.100 0.000 0.775 88 L CB -0.173 41.931 42.059 0.076 0.000 0.913 88 L HN 0.481 nan 8.230 nan 0.000 0.440 89 c N -0.743 117.938 118.600 0.136 0.000 2.466 89 c HA -0.040 4.530 4.570 0.000 0.000 0.278 89 c C 3.116 177.294 174.090 0.146 0.000 1.288 89 c CA 0.539 56.994 56.329 0.210 0.000 1.722 89 c CB -0.920 41.708 42.510 0.196 0.000 2.017 89 c HN 0.612 nan 8.230 nan 0.000 0.488 90 A N 1.531 124.404 122.820 0.088 0.000 1.908 90 A HA -0.189 4.131 4.320 0.000 0.000 0.218 90 A C 2.273 179.900 177.584 0.071 0.000 1.181 90 A CA 2.473 54.553 52.037 0.071 0.000 0.627 90 A CB -0.883 18.158 19.000 0.068 0.000 0.818 90 A HN 0.716 nan 8.150 nan 0.000 0.445 91 S N -1.006 114.743 115.700 0.083 0.000 2.481 91 S HA -0.090 4.380 4.470 0.000 0.000 0.231 91 S C 1.365 175.997 174.600 0.054 0.000 0.996 91 S CA 1.074 59.311 58.200 0.063 0.000 0.942 91 S CB -0.250 62.988 63.200 0.063 0.000 0.768 91 S HN 0.671 nan 8.310 nan 0.000 0.520 92 Q N 0.641 120.490 119.800 0.082 0.000 2.211 92 Q HA 0.321 4.661 4.340 0.000 0.000 0.231 92 Q C -0.750 175.258 176.000 0.014 0.000 0.865 92 Q CA -0.312 55.532 55.803 0.068 0.000 0.997 92 Q CB 0.031 28.869 28.738 0.166 0.000 1.101 92 Q HN 0.465 nan 8.270 nan 0.000 0.468 93 K N 0.727 121.135 120.400 0.013 0.000 3.148 93 K HA -0.191 4.129 4.320 0.000 0.000 0.267 93 K C -0.717 175.872 176.600 -0.019 0.000 0.996 93 K CA 0.767 57.042 56.287 -0.019 0.000 0.737 93 K CB -1.643 30.818 32.500 -0.065 0.000 1.308 93 K HN 0.450 nan 8.250 nan 0.000 0.470 94 S N -2.003 113.735 115.700 0.062 0.000 2.651 94 S HA 0.717 5.187 4.470 0.000 0.000 0.279 94 S C -0.293 174.382 174.600 0.125 0.000 1.148 94 S CA -0.380 57.886 58.200 0.109 0.000 0.837 94 S CB 2.225 65.573 63.200 0.247 0.000 1.138 94 S HN 0.316 nan 8.310 nan 0.000 0.478 95 S N 0.429 116.207 115.700 0.130 0.000 2.681 95 S HA 0.709 5.179 4.470 0.000 0.000 0.299 95 S C -0.470 174.220 174.600 0.150 0.000 1.113 95 S CA -0.775 57.490 58.200 0.108 0.000 1.013 95 S CB 0.814 64.068 63.200 0.090 0.000 1.076 95 S HN 0.901 nan 8.310 nan 0.000 0.534 96 L N 2.209 123.489 121.223 0.095 0.000 2.416 96 L HA 0.352 4.692 4.340 0.000 0.000 0.272 96 L C -0.069 176.923 176.870 0.204 0.000 1.161 96 L CA -0.543 54.369 54.840 0.121 0.000 0.845 96 L CB 0.188 42.209 42.059 -0.063 0.000 1.119 96 L HN 0.798 nan 8.230 nan 0.000 0.464 97 L N 5.234 126.611 121.223 0.257 0.000 2.737 97 L HA -0.023 4.317 4.340 0.000 0.000 0.275 97 L C 0.003 177.006 176.870 0.222 0.000 1.179 97 L CA 1.035 56.017 54.840 0.236 0.000 0.970 97 L CB -0.448 41.747 42.059 0.226 0.000 1.268 97 L HN 0.776 nan 8.230 nan 0.000 0.485 98 Q N 5.164 124.995 119.800 0.050 0.000 2.314 98 Q HA 0.349 4.689 4.340 0.000 0.000 0.259 98 Q C -1.057 174.633 176.000 -0.517 0.000 0.951 98 Q CA -0.738 54.864 55.803 -0.335 0.000 0.909 98 Q CB 1.023 29.556 28.738 -0.341 0.000 1.236 98 Q HN 0.771 nan 8.270 nan 0.000 0.444 99 L N 3.739 124.483 121.223 -0.799 0.000 2.371 99 L HA 0.055 4.395 4.340 0.000 0.000 0.272 99 L C 1.180 177.777 176.870 -0.454 0.000 1.124 99 L CA -0.302 54.263 54.840 -0.458 0.000 0.816 99 L CB 1.136 43.023 42.059 -0.288 0.000 1.129 99 L HN 0.723 nan 8.230 nan 0.000 0.448 100 Q N 2.064 121.717 119.800 -0.245 0.000 2.123 100 Q HA 0.143 4.483 4.340 0.000 0.000 0.193 100 Q C -0.022 175.905 176.000 -0.122 0.000 0.981 100 Q CA 0.818 56.520 55.803 -0.168 0.000 0.833 100 Q CB -0.069 28.614 28.738 -0.092 0.000 0.914 100 Q HN 0.807 nan 8.270 nan 0.000 0.484 101 N N -1.662 116.981 118.700 -0.095 0.000 3.316 101 N HA 0.140 4.880 4.740 0.000 0.000 0.300 101 N C 0.494 175.972 175.510 -0.053 0.000 1.567 101 N CA -0.110 52.898 53.050 -0.071 0.000 0.821 101 N CB 0.253 38.720 38.487 -0.033 0.000 1.748 101 N HN -0.157 nan 8.380 nan 0.000 0.603 102 T N -0.206 114.341 114.554 -0.012 0.000 2.759 102 T HA -0.102 4.248 4.350 0.000 0.000 0.269 102 T C 0.280 175.002 174.700 0.036 0.000 1.042 102 T CA 1.795 63.919 62.100 0.041 0.000 1.140 102 T CB -0.409 68.485 68.868 0.044 0.000 0.864 102 T HN 0.494 nan 8.240 nan 0.000 0.455 103 D N 0.541 120.963 120.400 0.037 0.000 2.349 103 D HA 0.023 4.663 4.640 0.000 0.000 0.224 103 D C 1.816 178.194 176.300 0.131 0.000 1.029 103 D CA 0.239 54.283 54.000 0.073 0.000 0.879 103 D CB -0.144 40.704 40.800 0.080 0.000 0.906 103 D HN 0.423 nan 8.370 nan 0.000 0.528 104 E N 0.020 120.267 120.200 0.078 0.000 2.482 104 E HA 0.021 4.371 4.350 0.000 0.000 0.196 104 E C 0.508 177.124 176.600 0.027 0.000 1.047 104 E CA 0.352 56.829 56.400 0.128 0.000 0.869 104 E CB 0.313 30.046 29.700 0.054 0.000 0.836 104 E HN 0.273 nan 8.360 nan 0.000 0.520 105 L N 0.352 121.492 121.223 -0.138 0.000 3.347 105 L HA 0.156 4.496 4.340 0.000 0.000 0.306 105 L C 0.476 177.012 176.870 -0.557 0.000 1.301 105 L CA -0.312 54.223 54.840 -0.508 0.000 0.985 105 L CB 0.633 42.462 42.059 -0.383 0.000 1.400 105 L HN -0.104 nan 8.230 nan 0.000 0.601 106 D N 1.272 121.492 120.400 -0.300 0.000 2.104 106 D HA -0.222 4.418 4.640 0.000 0.000 0.194 106 D C 2.018 178.143 176.300 -0.291 0.000 0.994 106 D CA 1.806 55.692 54.000 -0.190 0.000 0.830 106 D CB 0.048 40.856 40.800 0.014 0.000 0.959 106 D HN 0.464 nan 8.370 nan 0.000 0.452 107 F N -0.655 119.117 119.950 -0.297 0.000 2.250 107 F HA -0.055 4.472 4.527 0.000 0.000 0.301 107 F C 1.948 177.630 175.800 -0.197 0.000 1.077 107 F CA 0.568 58.395 58.000 -0.287 0.000 1.348 107 F CB -0.772 37.960 39.000 -0.447 0.000 1.040 107 F HN -0.121 nan 8.300 nan 0.000 0.509 108 M N 0.836 120.021 119.600 -0.691 0.000 2.530 108 M HA 0.042 4.522 4.480 0.000 0.000 0.231 108 M C 2.154 178.292 176.300 -0.271 0.000 1.180 108 M CA 0.137 55.182 55.300 -0.424 0.000 0.985 108 M CB -0.262 31.942 32.600 -0.660 0.000 1.623 108 M HN 0.449 nan 8.290 nan 0.000 0.475 109 S N 0.438 116.011 115.700 -0.211 0.000 2.401 109 S HA -0.264 4.206 4.470 0.000 0.000 0.236 109 S C 1.968 176.492 174.600 -0.126 0.000 1.058 109 S CA 2.710 60.824 58.200 -0.145 0.000 1.151 109 S CB -0.524 62.621 63.200 -0.091 0.000 1.049 109 S HN 0.719 nan 8.310 nan 0.000 0.432 110 S N 1.340 116.982 115.700 -0.097 0.000 2.387 110 S HA -0.071 4.399 4.470 0.000 0.000 0.230 110 S C 1.300 175.836 174.600 -0.106 0.000 1.035 110 S CA 1.064 59.214 58.200 -0.084 0.000 1.014 110 S CB -1.521 61.644 63.200 -0.058 0.000 0.836 110 S HN 0.822 nan 8.310 nan 0.000 0.466 111 S N 0.844 116.475 115.700 -0.116 0.000 2.571 111 S HA -0.068 4.402 4.470 0.000 0.000 0.298 111 S C 0.626 175.124 174.600 -0.171 0.000 1.280 111 S CA 0.104 58.238 58.200 -0.110 0.000 1.052 111 S CB 0.504 63.658 63.200 -0.077 0.000 0.799 111 S HN 0.662 nan 8.310 nan 0.000 0.501 112 Q N 1.474 121.177 119.800 -0.161 0.000 2.214 112 Q HA 0.194 4.534 4.340 0.000 0.000 0.229 112 Q C 0.168 176.001 176.000 -0.278 0.000 0.835 112 Q CA -0.273 55.402 55.803 -0.214 0.000 0.953 112 Q CB 0.308 28.973 28.738 -0.122 0.000 1.131 112 Q HN 0.698 nan 8.270 nan 0.000 0.501 113 Q N -0.382 119.266 119.800 -0.254 0.000 2.471 113 Q HA 0.174 4.514 4.340 0.000 0.000 0.223 113 Q C -0.829 174.821 176.000 -0.584 0.000 1.045 113 Q CA 0.488 56.071 55.803 -0.366 0.000 0.956 113 Q CB 0.562 29.030 28.738 -0.450 0.000 1.249 113 Q HN 0.100 nan 8.270 nan 0.000 0.549 114 F N 0.372 119.998 119.950 -0.540 0.000 2.482 114 F HA 0.344 4.871 4.527 0.000 0.000 0.331 114 F C -0.750 174.676 175.800 -0.623 0.000 1.115 114 F CA -0.625 57.113 58.000 -0.437 0.000 0.955 114 F CB 1.213 40.019 39.000 -0.323 0.000 1.136 114 F HN 0.323 nan 8.300 nan 0.000 0.452 115 Y N 1.216 121.571 120.300 0.092 0.000 2.393 115 Y HA 0.266 4.816 4.550 0.000 0.000 0.341 115 Y C -0.533 175.515 175.900 0.247 0.000 0.988 115 Y CA -1.330 56.834 58.100 0.106 0.000 1.078 115 Y CB 1.187 39.715 38.460 0.114 0.000 1.203 115 Y HN 0.545 nan 8.280 nan 0.000 0.453 116 W N 5.537 127.081 121.300 0.407 0.000 2.223 116 W HA 0.380 5.040 4.660 0.000 0.000 0.334 116 W C -0.131 176.617 176.519 0.382 0.000 1.334 116 W CA -0.324 57.252 57.345 0.386 0.000 1.246 116 W CB 0.423 30.069 29.460 0.310 0.000 1.184 116 W HN 0.332 nan 8.180 nan 0.000 0.563 117 I N 0.241 121.245 120.570 0.723 0.000 2.785 117 I HA 0.650 4.820 4.170 0.000 0.000 0.302 117 I C 0.665 177.139 176.117 0.596 0.000 1.069 117 I CA -1.403 60.239 61.300 0.571 0.000 1.045 117 I CB 1.828 40.160 38.000 0.554 0.000 1.236 117 I HN 0.482 nan 8.210 nan 0.000 0.429 118 G N 4.032 113.158 108.800 0.543 0.000 3.180 118 G HA2 0.408 4.368 3.960 0.000 0.000 0.252 118 G HA3 0.408 4.368 3.960 0.000 0.000 0.252 118 G C -0.680 174.602 174.900 0.638 0.000 0.871 118 G CA 0.158 45.562 45.100 0.507 0.000 1.979 118 G HN 0.410 nan 8.290 nan 0.000 0.624 119 L N 1.484 123.038 121.223 0.552 0.000 2.439 119 L HA 0.690 5.030 4.340 0.000 0.000 0.270 119 L C -0.105 176.912 176.870 0.245 0.000 0.972 119 L CA -0.548 54.394 54.840 0.171 0.000 0.836 119 L CB 2.150 44.018 42.059 -0.318 0.000 1.255 119 L HN 0.222 nan 8.230 nan 0.000 0.404 120 S N 3.339 119.179 115.700 0.232 0.000 2.704 120 S HA 0.594 5.064 4.470 0.000 0.000 0.296 120 S C -1.281 173.287 174.600 -0.053 0.000 1.138 120 S CA -0.635 57.633 58.200 0.114 0.000 0.875 120 S CB 1.350 64.503 63.200 -0.078 0.000 1.151 120 S HN 0.553 nan 8.310 nan 0.000 0.500 121 Y N 1.148 120.998 120.300 -0.750 0.000 2.402 121 Y HA 0.606 5.156 4.550 0.000 0.000 0.332 121 Y C -0.032 175.570 175.900 -0.497 0.000 0.960 121 Y CA -0.416 57.077 58.100 -1.011 0.000 1.228 121 Y CB 1.069 38.429 38.460 -1.832 0.000 1.120 121 Y HN 0.878 nan 8.280 nan 0.000 0.491 122 S N 3.019 118.693 115.700 -0.044 0.000 2.718 122 S HA 0.304 4.774 4.470 0.000 0.000 0.300 122 S C 0.302 174.942 174.600 0.066 0.000 1.117 122 S CA -0.710 57.515 58.200 0.041 0.000 1.002 122 S CB 1.060 64.267 63.200 0.011 0.000 1.092 122 S HN 0.817 nan 8.310 nan 0.000 0.542 123 E N 1.137 121.361 120.200 0.041 0.000 2.451 123 E HA 0.124 4.474 4.350 0.000 0.000 0.194 123 E C 0.721 177.280 176.600 -0.069 0.000 1.027 123 E CA -0.122 56.298 56.400 0.034 0.000 0.914 123 E CB 0.283 29.994 29.700 0.019 0.000 1.054 123 E HN 0.541 nan 8.360 nan 0.000 0.461 124 E N 0.471 120.576 120.200 -0.158 0.000 2.016 124 E HA -0.121 4.229 4.350 0.000 0.000 0.190 124 E C 0.840 177.192 176.600 -0.412 0.000 0.985 124 E CA 1.197 57.377 56.400 -0.366 0.000 0.802 124 E CB 0.043 29.352 29.700 -0.651 0.000 0.762 124 E HN 0.493 nan 8.360 nan 0.000 0.448 125 H N -0.705 118.321 119.070 -0.074 0.000 2.652 125 H HA 0.094 4.650 4.556 0.000 0.000 0.274 125 H C 0.045 175.284 175.328 -0.148 0.000 1.021 125 H CA 0.705 56.699 56.048 -0.089 0.000 1.187 125 H CB 0.427 30.138 29.762 -0.086 0.000 1.505 125 H HN 0.113 nan 8.280 nan 0.000 0.530 126 T N -1.102 113.390 114.554 -0.103 0.000 3.852 126 T HA -0.181 4.169 4.350 0.000 0.000 0.361 126 T C 0.240 174.609 174.700 -0.551 0.000 0.759 126 T CA 0.415 62.419 62.100 -0.160 0.000 1.899 126 T CB -2.354 66.526 68.868 0.021 0.000 1.822 126 T HN 0.682 nan 8.240 nan 0.000 0.778 127 A N -0.464 121.792 122.820 -0.939 0.000 2.586 127 A HA 0.654 4.974 4.320 0.000 0.000 0.290 127 A C -1.229 175.905 177.584 -0.751 0.000 1.086 127 A CA -1.349 50.263 52.037 -0.708 0.000 0.665 127 A CB 0.418 19.351 19.000 -0.113 0.000 1.279 127 A HN 0.465 nan 8.150 nan 0.000 0.423 128 W N 0.923 122.103 121.300 -0.200 0.000 2.345 128 W HA 0.569 5.229 4.660 0.000 0.000 0.308 128 W C -0.216 176.189 176.519 -0.189 0.000 1.273 128 W CA 0.262 57.525 57.345 -0.137 0.000 1.243 128 W CB 0.745 30.211 29.460 0.011 0.000 1.260 128 W HN 0.529 nan 8.180 nan 0.000 0.509 129 L N 2.075 123.293 121.223 -0.008 0.000 2.309 129 L HA 0.647 4.987 4.340 0.000 0.000 0.261 129 L C -0.151 176.700 176.870 -0.031 0.000 1.021 129 L CA -1.214 53.602 54.840 -0.040 0.000 0.823 129 L CB 1.063 43.127 42.059 0.008 0.000 1.366 129 L HN 0.392 nan 8.230 nan 0.000 0.423 130 W N -0.224 121.163 121.300 0.145 0.000 1.971 130 W HA 0.286 4.946 4.660 0.000 0.000 0.476 130 W C 1.720 178.334 176.519 0.159 0.000 1.983 130 W CA -0.270 57.175 57.345 0.165 0.000 2.229 130 W CB 0.239 29.774 29.460 0.125 0.000 1.624 130 W HN 0.487 nan 8.180 nan 0.000 0.751 131 E N 0.704 121.193 120.200 0.481 0.000 2.023 131 E HA -0.245 4.105 4.350 0.000 0.000 0.196 131 E C 1.672 178.401 176.600 0.214 0.000 1.003 131 E CA 2.033 58.606 56.400 0.287 0.000 0.809 131 E CB -0.881 28.953 29.700 0.223 0.000 0.755 131 E HN 0.478 nan 8.360 nan 0.000 0.449 132 N N 0.002 118.823 118.700 0.202 0.000 2.205 132 N HA -0.125 4.615 4.740 0.000 0.000 0.186 132 N C 1.327 176.924 175.510 0.144 0.000 1.015 132 N CA 1.628 54.763 53.050 0.140 0.000 0.862 132 N CB -0.563 37.985 38.487 0.103 0.000 0.986 132 N HN 0.274 nan 8.380 nan 0.000 0.429 133 G N -1.112 107.803 108.800 0.191 0.000 2.135 133 G HA2 -0.217 3.743 3.960 0.000 0.000 0.183 133 G HA3 -0.217 3.743 3.960 0.000 0.000 0.183 133 G C -0.033 174.928 174.900 0.103 0.000 1.004 133 G CA 0.208 45.395 45.100 0.145 0.000 0.677 133 G HN 0.849 nan 8.290 nan 0.000 0.512 134 S N -0.295 115.519 115.700 0.189 0.000 2.655 134 S HA 0.834 5.304 4.470 0.000 0.000 0.265 134 S C 0.868 175.588 174.600 0.200 0.000 1.240 134 S CA 0.286 58.587 58.200 0.169 0.000 0.986 134 S CB 1.842 65.153 63.200 0.185 0.000 0.985 134 S HN 1.913 nan 8.310 nan 0.000 0.562 135 A N 0.408 123.308 122.820 0.133 0.000 2.445 135 A HA 0.468 4.788 4.320 0.000 0.000 0.242 135 A C -0.139 177.572 177.584 0.213 0.000 1.075 135 A CA -0.545 51.546 52.037 0.089 0.000 0.777 135 A CB -0.312 18.707 19.000 0.031 0.000 1.013 135 A HN 0.920 nan 8.150 nan 0.000 0.493 136 L N 2.624 123.891 121.223 0.073 0.000 2.313 136 L HA 0.324 4.664 4.340 0.000 0.000 0.282 136 L C 0.832 177.718 176.870 0.026 0.000 1.092 136 L CA 0.442 55.333 54.840 0.085 0.000 0.831 136 L CB 1.027 43.057 42.059 -0.048 0.000 1.159 136 L HN 0.649 nan 8.230 nan 0.000 0.442 137 S N 3.686 119.470 115.700 0.141 0.000 2.589 137 S HA -0.005 4.465 4.470 0.000 0.000 0.306 137 S C 1.162 175.731 174.600 -0.052 0.000 1.221 137 S CA 0.224 58.456 58.200 0.054 0.000 1.159 137 S CB 0.060 63.312 63.200 0.087 0.000 0.990 137 S HN 0.832 nan 8.310 nan 0.000 0.514 138 Q N 3.979 123.684 119.800 -0.160 0.000 2.541 138 Q HA -0.046 4.294 4.340 0.000 0.000 0.215 138 Q C -0.111 175.670 176.000 -0.365 0.000 0.977 138 Q CA 1.366 56.924 55.803 -0.408 0.000 0.934 138 Q CB -0.233 28.206 28.738 -0.500 0.000 0.988 138 Q HN 0.884 nan 8.270 nan 0.000 0.521 139 Y N -0.653 119.623 120.300 -0.039 0.000 2.707 139 Y HA 0.171 4.721 4.550 0.000 0.000 0.249 139 Y C 0.890 176.775 175.900 -0.024 0.000 1.166 139 Y CA -0.614 57.486 58.100 0.001 0.000 1.184 139 Y CB 0.913 39.373 38.460 0.000 0.000 1.240 139 Y HN 0.178 nan 8.280 nan 0.000 0.547 140 L N -0.473 120.757 121.223 0.013 0.000 2.121 140 L HA 0.264 4.604 4.340 0.000 0.000 0.200 140 L C -0.158 176.540 176.870 -0.287 0.000 1.077 140 L CA 1.628 56.357 54.840 -0.186 0.000 0.766 140 L CB -0.510 41.365 42.059 -0.306 0.000 0.931 140 L HN -0.101 nan 8.230 nan 0.000 0.452 141 F N 1.723 121.780 119.950 0.178 0.000 2.385 141 F HA 0.433 4.960 4.527 0.000 0.000 0.360 141 F C -1.268 174.633 175.800 0.168 0.000 1.122 141 F CA -2.364 55.775 58.000 0.232 0.000 1.090 141 F CB 0.396 39.593 39.000 0.330 0.000 1.150 141 F HN 0.045 nan 8.300 nan 0.000 0.472 142 P HA -0.110 nan 4.420 nan 0.000 0.219 142 P C 0.952 178.281 177.300 0.049 0.000 1.150 142 P CA 1.116 64.289 63.100 0.123 0.000 0.814 142 P CB 0.180 31.949 31.700 0.115 0.000 0.787 143 S N -1.010 114.675 115.700 -0.025 0.000 2.679 143 S HA 0.042 4.512 4.470 0.000 0.000 0.233 143 S C 1.429 175.641 174.600 -0.647 0.000 0.951 143 S CA -0.738 57.274 58.200 -0.312 0.000 0.973 143 S CB -1.752 61.204 63.200 -0.407 0.000 0.778 143 S HN 0.052 nan 8.310 nan 0.000 0.477 144 F N 2.610 122.347 119.950 -0.355 0.000 2.214 144 F HA -0.085 4.442 4.527 0.000 0.000 0.302 144 F C 1.189 176.921 175.800 -0.114 0.000 1.063 144 F CA 1.379 59.293 58.000 -0.144 0.000 1.319 144 F CB -0.265 38.803 39.000 0.114 0.000 1.046 144 F HN 0.264 nan 8.300 nan 0.000 0.505 145 E N 0.490 120.268 120.200 -0.702 0.000 2.354 145 E HA 0.058 4.408 4.350 0.000 0.000 0.252 145 E C 0.712 177.094 176.600 -0.365 0.000 1.330 145 E CA 0.313 56.360 56.400 -0.588 0.000 1.658 145 E CB 0.149 29.581 29.700 -0.447 0.000 1.460 145 E HN 0.398 nan 8.360 nan 0.000 0.435 146 T N -0.972 113.311 114.554 -0.452 0.000 3.074 146 T HA 0.118 4.468 4.350 0.000 0.000 0.258 146 T C -0.015 174.565 174.700 -0.200 0.000 0.891 146 T CA -0.322 61.574 62.100 -0.339 0.000 0.867 146 T CB 0.164 68.781 68.868 -0.418 0.000 1.261 146 T HN -0.004 nan 8.240 nan 0.000 0.537 147 F N 3.589 123.540 119.950 0.003 0.000 2.543 147 F HA 0.397 4.924 4.527 0.000 0.000 0.375 147 F C 0.804 176.728 175.800 0.207 0.000 1.075 147 F CA -1.185 56.838 58.000 0.039 0.000 1.225 147 F CB -0.066 38.819 39.000 -0.192 0.000 1.099 147 F HN 0.024 nan 8.300 nan 0.000 0.561 148 N N 1.621 120.497 118.700 0.294 0.000 2.431 148 N HA -0.033 4.707 4.740 0.000 0.000 0.265 148 N C 1.337 176.946 175.510 0.167 0.000 1.184 148 N CA 0.491 53.633 53.050 0.155 0.000 0.943 148 N CB 0.805 39.331 38.487 0.065 0.000 1.080 148 N HN 0.733 nan 8.380 nan 0.000 0.477 149 T N 1.888 116.412 114.554 -0.050 0.000 2.699 149 T HA -0.212 4.138 4.350 0.000 0.000 0.268 149 T C 1.439 175.975 174.700 -0.273 0.000 1.036 149 T CA 1.355 63.215 62.100 -0.399 0.000 1.147 149 T CB -0.183 68.076 68.868 -1.015 0.000 0.862 149 T HN 0.524 nan 8.240 nan 0.000 0.446 150 K N 1.162 121.451 120.400 -0.186 0.000 2.160 150 K HA -0.037 4.283 4.320 0.000 0.000 0.206 150 K C 0.611 177.152 176.600 -0.098 0.000 1.047 150 K CA 1.029 57.233 56.287 -0.139 0.000 0.930 150 K CB -0.203 32.240 32.500 -0.096 0.000 0.720 150 K HN 0.448 nan 8.250 nan 0.000 0.450 151 N N -0.442 118.243 118.700 -0.025 0.000 2.458 151 N HA 0.171 4.911 4.740 0.000 0.000 0.271 151 N C -0.565 174.954 175.510 0.016 0.000 1.210 151 N CA -0.487 52.562 53.050 -0.001 0.000 0.978 151 N CB 1.037 39.549 38.487 0.041 0.000 1.206 151 N HN -0.036 nan 8.380 nan 0.000 0.536 152 c N 0.301 118.853 118.600 -0.080 0.000 2.486 152 c HA 0.566 5.136 4.570 0.000 0.000 0.348 152 c C 0.286 174.327 174.090 -0.082 0.000 1.203 152 c CA -0.755 55.423 56.329 -0.252 0.000 1.911 152 c CB 0.974 42.996 42.510 -0.813 0.000 2.340 152 c HN 0.484 nan 8.230 nan 0.000 0.511 153 I N 1.737 122.194 120.570 -0.187 0.000 2.577 153 I HA 0.571 4.741 4.170 0.000 0.000 0.300 153 I C 0.397 176.640 176.117 0.211 0.000 0.990 153 I CA -0.041 61.091 61.300 -0.279 0.000 1.283 153 I CB 0.864 38.449 38.000 -0.692 0.000 1.411 153 I HN 0.802 nan 8.210 nan 0.000 0.515 154 A N 5.198 128.054 122.820 0.061 0.000 2.446 154 A HA 0.454 4.774 4.320 0.000 0.000 0.282 154 A C -1.148 176.594 177.584 0.263 0.000 1.102 154 A CA -0.471 51.670 52.037 0.172 0.000 0.737 154 A CB 0.671 19.544 19.000 -0.211 0.000 1.212 154 A HN 0.566 nan 8.150 nan 0.000 0.434 155 Y N 2.526 122.986 120.300 0.267 0.000 2.298 155 Y HA 0.538 5.088 4.550 0.000 0.000 0.329 155 Y C 0.484 176.571 175.900 0.313 0.000 1.293 155 Y CA -0.035 58.259 58.100 0.323 0.000 1.388 155 Y CB 0.842 39.519 38.460 0.361 0.000 1.309 155 Y HN 0.708 nan 8.280 nan 0.000 0.544 156 N N 4.201 122.517 118.700 -0.640 0.000 2.503 156 N HA 0.200 4.940 4.740 0.000 0.000 0.287 156 N C -2.708 172.273 175.510 -0.881 0.000 1.096 156 N CA -1.722 50.945 53.050 -0.639 0.000 0.936 156 N CB 2.492 40.400 38.487 -0.964 0.000 1.570 156 N HN 0.274 nan 8.380 nan 0.000 0.504 157 P HA -0.110 nan 4.420 nan 0.000 0.235 157 P C 0.187 177.350 177.300 -0.229 0.000 1.166 157 P CA 0.795 63.751 63.100 -0.240 0.000 0.760 157 P CB -0.066 31.499 31.700 -0.225 0.000 0.815 158 N N -0.835 117.687 118.700 -0.298 0.000 2.322 158 N HA 0.038 4.778 4.740 0.000 0.000 0.194 158 N C 1.563 177.002 175.510 -0.119 0.000 1.126 158 N CA 0.879 53.823 53.050 -0.177 0.000 0.845 158 N CB 0.344 38.732 38.487 -0.165 0.000 0.976 158 N HN 0.196 nan 8.380 nan 0.000 0.475 159 G N 0.575 109.266 108.800 -0.182 0.000 2.317 159 G HA2 -0.249 3.711 3.960 0.000 0.000 0.227 159 G HA3 -0.249 3.711 3.960 0.000 0.000 0.227 159 G C 0.260 175.211 174.900 0.084 0.000 1.042 159 G CA -0.375 44.742 45.100 0.028 0.000 0.623 159 G HN 0.325 nan 8.290 nan 0.000 0.509 160 N N 1.748 120.444 118.700 -0.006 0.000 2.453 160 N HA 0.518 5.258 4.740 0.000 0.000 0.253 160 N C 0.263 175.929 175.510 0.260 0.000 1.252 160 N CA 1.005 54.156 53.050 0.169 0.000 0.917 160 N CB 1.294 39.881 38.487 0.167 0.000 1.117 160 N HN 0.933 nan 8.380 nan 0.000 0.442 161 A N 1.597 124.605 122.820 0.313 0.000 2.384 161 A HA 0.758 5.078 4.320 0.000 0.000 0.312 161 A C -0.830 176.778 177.584 0.040 0.000 1.113 161 A CA -0.650 51.482 52.037 0.157 0.000 0.779 161 A CB 1.179 20.093 19.000 -0.144 0.000 1.307 161 A HN 0.575 nan 8.150 nan 0.000 0.436 162 L N 2.571 123.722 121.223 -0.120 0.000 2.446 162 L HA 0.298 4.638 4.340 0.000 0.000 0.268 162 L C -1.075 175.686 176.870 -0.181 0.000 0.975 162 L CA -0.928 53.797 54.840 -0.191 0.000 0.848 162 L CB 1.936 43.720 42.059 -0.459 0.000 1.225 162 L HN 0.874 nan 8.230 nan 0.000 0.410 163 D N 2.840 123.189 120.400 -0.085 0.000 2.383 163 D HA 0.233 4.873 4.640 0.000 0.000 0.252 163 D C -0.423 175.867 176.300 -0.017 0.000 1.166 163 D CA 0.057 54.008 54.000 -0.082 0.000 0.879 163 D CB 1.822 42.697 40.800 0.125 0.000 1.164 163 D HN 0.458 nan 8.370 nan 0.000 0.462 164 E N 0.351 120.570 120.200 0.032 0.000 2.372 164 E HA 0.188 4.538 4.350 0.000 0.000 0.279 164 E C -1.108 175.580 176.600 0.147 0.000 0.946 164 E CA -0.909 55.534 56.400 0.071 0.000 0.769 164 E CB 2.076 31.793 29.700 0.029 0.000 1.230 164 E HN 0.451 nan 8.360 nan 0.000 0.442 165 S N 0.863 116.626 115.700 0.105 0.000 2.931 165 S HA -0.110 4.360 4.470 0.000 0.000 0.342 165 S C 1.065 175.766 174.600 0.168 0.000 1.220 165 S CA -0.050 58.208 58.200 0.096 0.000 1.045 165 S CB -0.128 63.118 63.200 0.075 0.000 0.758 165 S HN 0.639 nan 8.310 nan 0.000 0.508 166 c N 4.433 123.060 118.600 0.045 0.000 2.450 166 c HA 0.069 4.639 4.570 0.000 0.000 0.279 166 c C 2.211 176.343 174.090 0.069 0.000 1.335 166 c CA -0.014 56.294 56.329 -0.034 0.000 1.749 166 c CB -1.085 41.316 42.510 -0.182 0.000 1.963 166 c HN 0.863 nan 8.230 nan 0.000 0.501 167 E N 1.153 121.400 120.200 0.078 0.000 2.526 167 E HA -0.003 4.347 4.350 0.000 0.000 0.198 167 E C 0.030 176.717 176.600 0.146 0.000 1.091 167 E CA 0.515 56.971 56.400 0.095 0.000 0.880 167 E CB -0.196 29.540 29.700 0.059 0.000 0.873 167 E HN 0.659 nan 8.360 nan 0.000 0.527 168 D N 1.002 121.540 120.400 0.230 0.000 2.387 168 D HA 0.179 4.819 4.640 0.000 0.000 0.255 168 D C -0.324 176.192 176.300 0.359 0.000 1.081 168 D CA -0.327 53.818 54.000 0.242 0.000 0.994 168 D CB 1.085 42.005 40.800 0.199 0.000 1.127 168 D HN -0.202 nan 8.370 nan 0.000 0.513 169 K N 2.230 122.765 120.400 0.226 0.000 2.339 169 K HA 0.442 4.762 4.320 0.000 0.000 0.264 169 K C -0.369 176.288 176.600 0.094 0.000 0.986 169 K CA -0.670 55.749 56.287 0.221 0.000 0.866 169 K CB 1.430 34.013 32.500 0.138 0.000 1.103 169 K HN 0.314 nan 8.250 nan 0.000 0.441 170 N N 1.973 120.723 118.700 0.084 0.000 2.455 170 N HA 0.339 5.079 4.740 0.000 0.000 0.278 170 N C -0.629 174.842 175.510 -0.066 0.000 1.291 170 N CA -0.977 51.932 53.050 -0.235 0.000 0.780 170 N CB 2.071 40.023 38.487 -0.892 0.000 1.520 170 N HN 0.227 nan 8.380 nan 0.000 0.486 171 R N 0.514 120.904 120.500 -0.183 0.000 2.738 171 R HA 0.212 4.552 4.340 0.000 0.000 0.268 171 R C -0.798 175.590 176.300 0.147 0.000 1.062 171 R CA 0.180 56.221 56.100 -0.097 0.000 1.158 171 R CB 0.218 30.275 30.300 -0.404 0.000 1.046 171 R HN 0.620 nan 8.270 nan 0.000 0.493 172 Y N -2.049 118.432 120.300 0.302 0.000 2.609 172 Y HA 0.619 5.169 4.550 0.000 0.000 0.336 172 Y C -1.229 174.842 175.900 0.284 0.000 1.129 172 Y CA -1.300 57.048 58.100 0.414 0.000 1.040 172 Y CB 1.237 39.931 38.460 0.390 0.000 1.310 172 Y HN 0.330 nan 8.280 nan 0.000 0.460 173 I N 2.571 123.361 120.570 0.367 0.000 2.474 173 I HA 0.536 4.706 4.170 0.000 0.000 0.294 173 I C -0.746 175.573 176.117 0.337 0.000 1.005 173 I CA -0.739 60.649 61.300 0.147 0.000 1.113 173 I CB 1.712 39.732 38.000 0.033 0.000 1.289 173 I HN 0.722 nan 8.210 nan 0.000 0.436 174 c N 4.122 122.930 118.600 0.347 0.000 2.401 174 c HA 0.612 5.182 4.570 0.000 0.000 0.356 174 c C 0.073 174.455 174.090 0.487 0.000 1.192 174 c CA -0.665 55.927 56.329 0.439 0.000 2.028 174 c CB 1.589 44.435 42.510 0.559 0.000 2.344 174 c HN 0.733 nan 8.230 nan 0.000 0.525 175 K N 1.335 121.987 120.400 0.421 0.000 2.535 175 K HA 0.409 4.729 4.320 0.000 0.000 0.250 175 K C -0.866 175.842 176.600 0.181 0.000 0.948 175 K CA -0.255 56.239 56.287 0.345 0.000 0.796 175 K CB 1.161 33.844 32.500 0.304 0.000 1.216 175 K HN 0.832 nan 8.250 nan 0.000 0.432 176 Q N 1.677 121.518 119.800 0.068 0.000 2.823 176 Q HA 0.395 4.735 4.340 0.000 0.000 0.230 176 Q C -0.486 175.456 176.000 -0.097 0.000 1.026 176 Q CA -0.617 55.156 55.803 -0.051 0.000 0.940 176 Q CB 2.003 30.647 28.738 -0.158 0.000 1.382 176 Q HN 0.668 nan 8.270 nan 0.000 0.502 177 Q N -1.011 118.725 119.800 -0.106 0.000 2.389 177 Q HA 0.405 4.745 4.340 0.000 0.000 0.430 177 Q C -0.767 175.178 176.000 -0.093 0.000 0.548 177 Q CA -0.458 55.285 55.803 -0.099 0.000 0.974 177 Q CB 0.515 29.212 28.738 -0.069 0.000 1.259 177 Q HN 0.511 nan 8.270 nan 0.000 0.307 178 L N 1.100 122.279 121.223 -0.073 0.000 2.739 178 L HA 0.374 4.714 4.340 0.000 0.000 0.175 178 L C 0.550 177.381 176.870 -0.066 0.000 1.140 178 L CA -0.329 54.472 54.840 -0.065 0.000 1.033 178 L CB 0.149 42.176 42.059 -0.053 0.000 1.834 178 L HN 0.539 nan 8.230 nan 0.000 0.498 179 I N 0.000 120.537 120.570 -0.055 0.000 2.984 179 I HA 0.000 4.170 4.170 0.000 0.000 0.288 179 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 179 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494