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 1vsl_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT NFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAAQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SCFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDKIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHF 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 54 G C 0.000 174.902 174.900 0.003 0.000 0.946 54 G CA 0.000 45.102 45.100 0.003 0.000 0.502 55 L N 2.573 123.798 121.223 0.004 0.000 2.803 55 L HA 0.518 4.859 4.340 0.001 0.000 0.241 55 L C 0.730 177.605 176.870 0.007 0.000 1.404 55 L CA 0.337 55.180 54.840 0.005 0.000 1.211 55 L CB -0.919 41.143 42.059 0.004 0.000 1.585 55 L HN 0.310 nan 8.230 nan 0.000 0.430 56 G N 0.150 108.955 108.800 0.008 0.000 2.696 56 G HA2 0.675 4.635 3.960 0.001 0.000 0.295 56 G HA3 0.675 4.635 3.960 0.001 0.000 0.295 56 G C -2.756 172.151 174.900 0.013 0.000 1.398 56 G CA -0.693 44.414 45.100 0.012 0.000 0.920 56 G HN 0.011 nan 8.290 nan 0.000 0.492 57 P HA 0.549 nan 4.420 nan 0.000 0.297 57 P C -0.518 176.791 177.300 0.016 0.000 1.303 57 P CA -0.754 62.356 63.100 0.017 0.000 0.753 57 P CB 0.649 32.363 31.700 0.023 0.000 1.281 58 L N -0.166 121.066 121.223 0.015 0.000 2.289 58 L HA 0.324 4.664 4.340 0.001 0.000 0.285 58 L C 0.499 177.380 176.870 0.017 0.000 1.049 58 L CA -0.452 54.392 54.840 0.007 0.000 0.804 58 L CB 0.354 42.412 42.059 -0.002 0.000 1.195 58 L HN 0.250 nan 8.230 nan 0.000 0.428 59 Q N 4.323 124.120 119.800 -0.005 0.000 2.837 59 Q HA 0.393 4.733 4.340 0.001 0.000 0.235 59 Q C -0.898 175.054 176.000 -0.080 0.000 1.348 59 Q CA 0.352 56.148 55.803 -0.011 0.000 0.990 59 Q CB -0.051 28.652 28.738 -0.059 0.000 1.570 59 Q HN 0.483 nan 8.270 nan 0.000 0.575 60 I N 0.966 121.551 120.570 0.024 0.000 2.465 60 I HA 0.438 4.608 4.170 0.001 0.000 0.291 60 I C -0.678 175.578 176.117 0.232 0.000 1.014 60 I CA -0.952 60.356 61.300 0.013 0.000 1.093 60 I CB 1.237 39.245 38.000 0.013 0.000 1.267 60 I HN 0.296 nan 8.210 nan 0.000 0.431 61 W N 3.952 125.235 121.300 -0.029 0.000 2.578 61 W HA 0.565 5.225 4.660 0.000 0.000 0.353 61 W C -0.407 176.117 176.519 0.010 0.000 1.088 61 W CA -0.912 56.431 57.345 -0.003 0.000 1.235 61 W CB 0.937 30.397 29.460 -0.000 0.000 1.362 61 W HN 0.323 nan 8.180 nan 0.000 0.592 62 Q N 0.960 120.913 119.800 0.256 0.000 2.337 62 Q HA 0.579 4.919 4.340 0.001 0.000 0.270 62 Q C -0.798 175.293 176.000 0.151 0.000 1.043 62 Q CA -0.481 55.413 55.803 0.152 0.000 0.794 62 Q CB 2.739 31.527 28.738 0.084 0.000 1.281 62 Q HN 0.206 nan 8.270 nan 0.000 0.446 63 T N 2.388 117.022 114.554 0.133 0.000 2.876 63 T HA 0.620 4.970 4.350 0.001 0.000 0.289 63 T C -0.862 173.821 174.700 -0.028 0.000 1.014 63 T CA -0.857 61.303 62.100 0.099 0.000 0.986 63 T CB 1.112 70.182 68.868 0.338 0.000 1.021 63 T HN 0.867 nan 8.240 nan 0.000 0.458 64 N N 0.283 118.963 118.700 -0.032 0.000 3.046 64 N HA 0.590 5.330 4.740 0.001 0.000 0.243 64 N C -1.811 173.680 175.510 -0.031 0.000 1.452 64 N CA -0.965 52.161 53.050 0.126 0.000 0.882 64 N CB 1.025 39.595 38.487 0.137 0.000 1.425 64 N HN 0.330 nan 8.380 nan 0.000 0.517 65 F N 0.016 120.057 119.950 0.152 0.000 2.450 65 F HA 0.620 5.147 4.527 0.001 0.000 0.332 65 F C 0.662 176.605 175.800 0.239 0.000 1.093 65 F CA -0.259 57.825 58.000 0.140 0.000 1.003 65 F CB 2.288 41.328 39.000 0.066 0.000 1.151 65 F HN 0.499 nan 8.300 nan 0.000 0.474 66 T N 3.511 118.320 114.554 0.425 0.000 2.903 66 T HA 0.562 4.913 4.350 0.001 0.000 0.299 66 T C -1.757 173.010 174.700 0.112 0.000 1.093 66 T CA -0.614 61.642 62.100 0.259 0.000 1.002 66 T CB 1.112 70.050 68.868 0.117 0.000 1.127 66 T HN 0.430 nan 8.240 nan 0.000 0.488 67 L N 3.712 124.838 121.223 -0.161 0.000 2.276 67 L HA 0.781 5.121 4.340 0.001 0.000 0.286 67 L C -0.562 176.132 176.870 -0.293 0.000 1.061 67 L CA -0.125 54.395 54.840 -0.533 0.000 0.807 67 L CB 1.061 42.684 42.059 -0.728 0.000 1.177 67 L HN 0.714 nan 8.230 nan 0.000 0.429 68 E N 6.415 126.444 120.200 -0.285 0.000 2.502 68 E HA 0.463 4.813 4.350 0.001 0.000 0.261 68 E C -2.458 174.041 176.600 -0.168 0.000 0.974 68 E CA -1.975 54.325 56.400 -0.167 0.000 0.795 68 E CB 1.572 31.216 29.700 -0.093 0.000 1.385 68 E HN 0.361 nan 8.360 nan 0.000 0.400 69 P HA -0.003 nan 4.420 nan 0.000 0.226 69 P C 0.644 177.889 177.300 -0.093 0.000 1.153 69 P CA 0.585 63.606 63.100 -0.132 0.000 0.777 69 P CB 0.271 31.902 31.700 -0.115 0.000 0.794 70 R N -0.855 119.601 120.500 -0.074 0.000 2.241 70 R HA 0.059 4.399 4.340 0.001 0.000 0.224 70 R C 1.370 177.629 176.300 -0.069 0.000 1.101 70 R CA 0.864 56.930 56.100 -0.057 0.000 0.995 70 R CB -0.423 29.859 30.300 -0.030 0.000 0.870 70 R HN 0.222 nan 8.270 nan 0.000 0.463 71 M N 0.118 119.675 119.600 -0.073 0.000 2.419 71 M HA 0.221 4.701 4.480 0.001 0.000 0.252 71 M C 0.281 176.539 176.300 -0.071 0.000 1.143 71 M CA -0.257 55.003 55.300 -0.068 0.000 0.985 71 M CB 0.225 32.793 32.600 -0.053 0.000 1.489 71 M HN -0.065 nan 8.290 nan 0.000 0.484 72 A N 2.442 125.213 122.820 -0.081 0.000 2.498 72 A HA 0.278 4.599 4.320 0.001 0.000 0.239 72 A C -1.132 176.417 177.584 -0.057 0.000 1.068 72 A CA -0.774 51.221 52.037 -0.071 0.000 0.766 72 A CB -0.199 18.756 19.000 -0.075 0.000 1.003 72 A HN 0.183 nan 8.150 nan 0.000 0.497 73 P HA -0.062 nan 4.420 nan 0.000 0.220 73 P C 0.377 177.677 177.300 0.000 0.000 1.152 73 P CA 0.889 63.977 63.100 -0.019 0.000 0.812 73 P CB 0.114 31.809 31.700 -0.008 0.000 0.792 74 R N 0.761 121.261 120.500 -0.000 0.000 3.701 74 R HA 0.165 4.505 4.340 0.001 0.000 0.210 74 R C 1.080 177.389 176.300 0.016 0.000 1.598 74 R CA 0.059 56.178 56.100 0.031 0.000 1.427 74 R CB -0.673 29.632 30.300 0.009 0.000 1.339 74 R HN 0.196 nan 8.270 nan 0.000 0.720 75 S N -1.187 114.497 115.700 -0.027 0.000 2.556 75 S HA 0.071 4.541 4.470 0.001 0.000 0.216 75 S C -0.030 174.445 174.600 -0.209 0.000 0.970 75 S CA -0.689 57.422 58.200 -0.147 0.000 0.912 75 S CB 0.143 63.195 63.200 -0.246 0.000 0.790 75 S HN 0.398 nan 8.310 nan 0.000 0.504 76 W N 2.425 123.765 121.300 0.067 0.000 2.387 76 W HA 0.526 5.187 4.660 0.001 0.000 0.310 76 W C -0.452 176.207 176.519 0.232 0.000 1.181 76 W CA -0.866 56.569 57.345 0.150 0.000 1.333 76 W CB 0.403 29.943 29.460 0.134 0.000 1.286 76 W HN 0.089 nan 8.180 nan 0.000 0.455 77 L N 4.574 126.024 121.223 0.378 0.000 2.264 77 L HA 0.555 4.895 4.340 0.001 0.000 0.289 77 L C 0.589 177.511 176.870 0.087 0.000 1.044 77 L CA -0.910 54.053 54.840 0.205 0.000 0.807 77 L CB 0.728 42.831 42.059 0.073 0.000 1.192 77 L HN 0.423 nan 8.230 nan 0.000 0.425 78 A N 4.641 127.363 122.820 -0.164 0.000 2.309 78 A HA 0.645 4.965 4.320 0.001 0.000 0.290 78 A C -0.331 176.819 177.584 -0.724 0.000 1.206 78 A CA -0.353 51.090 52.037 -0.990 0.000 0.850 78 A CB 0.616 18.751 19.000 -1.443 0.000 1.118 78 A HN 0.452 nan 8.150 nan 0.000 0.523 79 V N 2.543 122.136 119.914 -0.536 0.000 2.540 79 V HA 0.597 4.718 4.120 0.001 0.000 0.302 79 V C 0.091 176.115 176.094 -0.117 0.000 1.035 79 V CA -0.352 61.828 62.300 -0.201 0.000 0.873 79 V CB 1.985 33.753 31.823 -0.092 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.428 80 T N 3.896 118.461 114.554 0.018 0.000 2.841 80 T HA 0.585 4.936 4.350 0.001 0.000 0.285 80 T C -0.618 174.014 174.700 -0.114 0.000 0.991 80 T CA -0.326 61.782 62.100 0.013 0.000 0.966 80 T CB 1.590 70.475 68.868 0.028 0.000 0.962 80 T HN 0.390 nan 8.240 nan 0.000 0.438 81 V N 3.298 123.163 119.914 -0.081 0.000 2.417 81 V HA 0.385 4.505 4.120 0.001 0.000 0.291 81 V C 0.059 176.095 176.094 -0.097 0.000 1.024 81 V CA -1.019 61.225 62.300 -0.093 0.000 0.861 81 V CB 1.742 33.549 31.823 -0.027 0.000 0.985 81 V HN 0.778 nan 8.190 nan 0.000 0.436 82 D N 3.506 123.818 120.400 -0.147 0.000 2.338 82 D HA 0.071 4.711 4.640 0.001 0.000 0.255 82 D C 1.533 177.878 176.300 0.074 0.000 1.237 82 D CA 0.349 54.353 54.000 0.006 0.000 0.883 82 D CB 1.744 42.534 40.800 -0.016 0.000 1.087 82 D HN 0.794 nan 8.370 nan 0.000 0.485 83 T N 1.444 116.076 114.554 0.130 0.000 2.929 83 T HA -0.107 4.243 4.350 0.001 0.000 0.271 83 T C 1.662 176.400 174.700 0.064 0.000 1.085 83 T CA 1.030 63.178 62.100 0.081 0.000 1.125 83 T CB 0.008 68.924 68.868 0.081 0.000 0.874 83 T HN 0.297 nan 8.240 nan 0.000 0.494 84 A N 2.548 125.417 122.820 0.081 0.000 1.823 84 A HA 0.054 4.374 4.320 0.001 0.000 0.214 84 A C 2.726 180.336 177.584 0.043 0.000 1.225 84 A CA 1.943 54.015 52.037 0.059 0.000 0.604 84 A CB -1.136 17.906 19.000 0.070 0.000 0.878 84 A HN 0.731 nan 8.150 nan 0.000 0.450 85 S N -1.746 113.980 115.700 0.044 0.000 2.561 85 S HA 0.105 4.576 4.470 0.001 0.000 0.225 85 S C 0.890 175.490 174.600 0.000 0.000 0.977 85 S CA 0.995 59.208 58.200 0.021 0.000 0.926 85 S CB -0.242 62.968 63.200 0.017 0.000 0.769 85 S HN 0.846 nan 8.310 nan 0.000 0.533 86 S N 0.308 116.008 115.700 -0.000 0.000 3.358 86 S HA -0.179 4.291 4.470 0.001 0.000 0.309 86 S C 0.517 175.087 174.600 -0.050 0.000 1.247 86 S CA 0.459 58.648 58.200 -0.018 0.000 0.961 86 S CB -2.128 61.066 63.200 -0.009 0.000 1.074 86 S HN 1.251 nan 8.310 nan 0.000 0.625 87 A N 0.217 122.996 122.820 -0.069 0.000 2.462 87 A HA 0.586 4.906 4.320 0.001 0.000 0.243 87 A C 0.158 177.663 177.584 -0.131 0.000 1.076 87 A CA 0.228 52.197 52.037 -0.113 0.000 0.773 87 A CB 0.191 19.123 19.000 -0.113 0.000 1.010 87 A HN 0.496 nan 8.150 nan 0.000 0.493 88 I N 1.995 122.487 120.570 -0.130 0.000 2.406 88 I HA 0.386 4.557 4.170 0.001 0.000 0.290 88 I C -0.619 175.433 176.117 -0.109 0.000 0.999 88 I CA -0.531 60.702 61.300 -0.111 0.000 1.124 88 I CB 2.042 39.998 38.000 -0.073 0.000 1.289 88 I HN 0.306 nan 8.210 nan 0.000 0.441 89 V N 6.876 126.720 119.914 -0.118 0.000 2.495 89 V HA 0.586 4.706 4.120 0.001 0.000 0.298 89 V C -0.470 175.656 176.094 0.054 0.000 1.031 89 V CA -0.738 61.517 62.300 -0.074 0.000 0.871 89 V CB 2.181 33.890 31.823 -0.191 0.000 0.988 89 V HN 0.485 nan 8.190 nan 0.000 0.432 90 V N 4.732 124.688 119.914 0.070 0.000 2.841 90 V HA 0.936 5.056 4.120 0.001 0.000 0.310 90 V C -0.271 175.896 176.094 0.123 0.000 1.090 90 V CA 0.168 62.529 62.300 0.102 0.000 0.930 90 V CB 2.687 34.531 31.823 0.035 0.000 1.014 90 V HN 1.106 nan 8.190 nan 0.000 0.425 91 T N 2.705 117.361 114.554 0.169 0.000 2.865 91 T HA 0.600 4.950 4.350 0.001 0.000 0.294 91 T C -0.877 173.792 174.700 -0.051 0.000 1.119 91 T CA -0.739 61.420 62.100 0.098 0.000 1.007 91 T CB 2.030 71.052 68.868 0.255 0.000 1.225 91 T HN 0.760 nan 8.240 nan 0.000 0.515 92 Q N 0.506 120.149 119.800 -0.261 0.000 2.282 92 Q HA 0.447 4.787 4.340 0.001 0.000 0.260 92 Q C -1.048 174.600 176.000 -0.587 0.000 0.964 92 Q CA -0.807 54.853 55.803 -0.238 0.000 0.880 92 Q CB 1.003 29.666 28.738 -0.126 0.000 1.286 92 Q HN 0.676 nan 8.270 nan 0.000 0.445 93 H N 0.404 119.576 119.070 0.170 0.000 2.930 93 H HA 0.189 4.745 4.556 0.001 0.000 0.371 93 H C 0.299 175.743 175.328 0.193 0.000 1.169 93 H CA -0.319 55.834 56.048 0.176 0.000 1.157 93 H CB 2.140 32.036 29.762 0.224 0.000 1.789 93 H HN 0.915 nan 8.280 nan 0.000 0.547 94 G N 0.773 109.703 108.800 0.217 0.000 2.551 94 G HA2 0.005 3.966 3.960 0.001 0.000 0.216 94 G HA3 0.005 3.966 3.960 0.001 0.000 0.216 94 G C 0.572 175.602 174.900 0.217 0.000 1.137 94 G CA 0.381 45.591 45.100 0.184 0.000 0.798 94 G HN 0.304 nan 8.290 nan 0.000 0.536 95 R N -1.201 119.347 120.500 0.079 0.000 2.604 95 R HA 0.423 4.764 4.340 0.001 0.000 0.270 95 R C -1.361 174.640 176.300 -0.497 0.000 1.052 95 R CA -0.642 55.352 56.100 -0.177 0.000 0.902 95 R CB 2.016 32.230 30.300 -0.144 0.000 1.233 95 R HN 0.002 nan 8.270 nan 0.000 0.455 96 V N 4.057 123.378 119.914 -0.990 0.000 2.339 96 V HA 0.650 4.770 4.120 0.001 0.000 0.261 96 V C -0.744 174.812 176.094 -0.896 0.000 1.058 96 V CA 0.637 62.158 62.300 -1.298 0.000 0.897 96 V CB 0.415 31.042 31.823 -1.992 0.000 1.052 96 V HN 0.881 nan 8.190 nan 0.000 0.480 97 T N 1.908 116.033 114.554 -0.715 0.000 2.887 97 T HA 0.423 4.773 4.350 0.001 0.000 0.292 97 T C 1.006 175.412 174.700 -0.490 0.000 1.087 97 T CA 0.066 61.861 62.100 -0.508 0.000 1.009 97 T CB 1.563 70.219 68.868 -0.353 0.000 1.203 97 T HN 0.414 nan 8.240 nan 0.000 0.518 98 S N 0.097 115.574 115.700 -0.373 0.000 2.374 98 S HA -0.127 4.343 4.470 0.001 0.000 0.227 98 S C 2.093 176.485 174.600 -0.346 0.000 1.037 98 S CA 1.420 59.432 58.200 -0.314 0.000 1.024 98 S CB -0.594 62.492 63.200 -0.190 0.000 0.861 98 S HN 0.572 nan 8.310 nan 0.000 0.456 99 V N 1.688 121.396 119.914 -0.344 0.000 2.515 99 V HA -0.150 3.971 4.120 0.001 0.000 0.250 99 V C 2.541 178.311 176.094 -0.540 0.000 1.058 99 V CA 1.477 63.505 62.300 -0.453 0.000 1.064 99 V CB -1.118 30.443 31.823 -0.436 0.000 0.675 99 V HN 0.540 nan 8.190 nan 0.000 0.461 100 A N 0.078 122.638 122.820 -0.433 0.000 1.902 100 A HA -0.096 4.224 4.320 0.001 0.000 0.217 100 A C 2.444 179.739 177.584 -0.482 0.000 1.181 100 A CA 1.929 53.706 52.037 -0.434 0.000 0.623 100 A CB -0.709 18.036 19.000 -0.424 0.000 0.818 100 A HN 0.548 nan 8.150 nan 0.000 0.443 101 A N -0.476 122.086 122.820 -0.429 0.000 1.883 101 A HA -0.238 4.082 4.320 0.001 0.000 0.217 101 A C 2.128 179.244 177.584 -0.781 0.000 1.186 101 A CA 1.776 53.434 52.037 -0.631 0.000 0.624 101 A CB -0.623 17.973 19.000 -0.674 0.000 0.822 101 A HN 0.661 nan 8.150 nan 0.000 0.444 102 Q N -1.126 118.285 119.800 -0.649 0.000 2.084 102 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 102 Q C 1.983 177.790 176.000 -0.322 0.000 0.978 102 Q CA 1.621 56.906 55.803 -0.863 0.000 0.844 102 Q CB -0.383 27.752 28.738 -1.005 0.000 0.898 102 Q HN 0.864 nan 8.270 nan 0.000 0.426 103 H N -1.154 117.782 119.070 -0.224 0.000 2.353 103 H HA -0.166 4.390 4.556 0.001 0.000 0.300 103 H C 2.153 177.515 175.328 0.057 0.000 1.090 103 H CA 1.210 57.264 56.048 0.012 0.000 1.327 103 H CB 0.042 29.861 29.762 0.096 0.000 1.383 103 H HN 0.370 nan 8.280 nan 0.000 0.508 104 H N 0.125 119.203 119.070 0.013 0.000 2.270 104 H HA -0.197 4.360 4.556 0.001 0.000 0.299 104 H C 1.956 177.307 175.328 0.037 0.000 1.077 104 H CA 1.875 57.909 56.048 -0.023 0.000 1.294 104 H CB -0.337 29.240 29.762 -0.308 0.000 1.371 104 H HN 0.311 nan 8.280 nan 0.000 0.491 105 W N 0.817 122.021 121.300 -0.160 0.000 2.374 105 W HA -0.040 4.620 4.660 0.001 0.000 0.288 105 W C 2.782 179.312 176.519 0.019 0.000 1.218 105 W CA 1.441 58.734 57.345 -0.087 0.000 1.245 105 W CB -1.210 28.239 29.460 -0.019 0.000 1.126 105 W HN 0.458 nan 8.180 nan 0.000 0.545 106 A N 0.048 123.050 122.820 0.303 0.000 1.908 106 A HA -0.206 4.114 4.320 0.001 0.000 0.218 106 A C 2.048 179.721 177.584 0.148 0.000 1.181 106 A CA 2.599 54.829 52.037 0.321 0.000 0.627 106 A CB -1.133 18.110 19.000 0.405 0.000 0.818 106 A HN 0.217 nan 8.150 nan 0.000 0.445 107 T N 0.248 114.839 114.554 0.062 0.000 2.708 107 T HA -0.021 4.329 4.350 0.001 0.000 0.266 107 T C 2.250 176.923 174.700 -0.045 0.000 1.037 107 T CA 1.660 63.760 62.100 0.000 0.000 1.146 107 T CB -0.489 68.358 68.868 -0.035 0.000 0.865 107 T HN 0.607 nan 8.240 nan 0.000 0.435 108 A N 1.006 123.739 122.820 -0.145 0.000 1.902 108 A HA -0.034 4.286 4.320 0.001 0.000 0.217 108 A C 2.289 179.902 177.584 0.048 0.000 1.181 108 A CA 1.244 53.153 52.037 -0.214 0.000 0.623 108 A CB -0.799 17.903 19.000 -0.497 0.000 0.818 108 A HN 0.530 nan 8.150 nan 0.000 0.443 109 I N -0.294 120.412 120.570 0.226 0.000 2.179 109 I HA -0.278 3.892 4.170 0.001 0.000 0.242 109 I C 2.971 179.160 176.117 0.121 0.000 1.088 109 I CA 1.060 62.482 61.300 0.204 0.000 1.357 109 I CB -0.369 37.540 38.000 -0.152 0.000 1.051 109 I HN 0.352 nan 8.210 nan 0.000 0.409 110 A N 0.209 123.085 122.820 0.094 0.000 1.978 110 A HA -0.153 4.168 4.320 0.001 0.000 0.220 110 A C 2.396 180.026 177.584 0.076 0.000 1.170 110 A CA 1.858 53.952 52.037 0.095 0.000 0.636 110 A CB -0.789 18.264 19.000 0.087 0.000 0.810 110 A HN 0.281 nan 8.150 nan 0.000 0.448 111 V N -0.815 119.131 119.914 0.054 0.000 2.379 111 V HA -0.064 4.056 4.120 0.001 0.000 0.243 111 V C 2.239 178.365 176.094 0.053 0.000 1.035 111 V CA 1.689 64.010 62.300 0.034 0.000 1.035 111 V CB -0.386 31.427 31.823 -0.016 0.000 0.673 111 V HN 0.541 nan 8.190 nan 0.000 0.457 112 L N -0.771 120.500 121.223 0.080 0.000 2.556 112 L HA 0.531 4.871 4.340 0.001 0.000 0.226 112 L C 1.048 178.048 176.870 0.216 0.000 1.089 112 L CA 0.661 55.583 54.840 0.136 0.000 0.864 112 L CB 0.038 42.170 42.059 0.123 0.000 1.067 112 L HN 0.535 nan 8.230 nan 0.000 0.477 113 G N 0.986 109.913 108.800 0.212 0.000 2.655 113 G HA2 -0.199 3.762 3.960 0.001 0.000 0.680 113 G HA3 -0.199 3.762 3.960 0.001 0.000 0.680 113 G C -0.688 174.302 174.900 0.151 0.000 1.302 113 G CA -0.775 44.422 45.100 0.161 0.000 0.872 113 G HN 0.127 nan 8.290 nan 0.000 0.540 114 R N 1.097 121.607 120.500 0.018 0.000 2.340 114 R HA 0.490 4.831 4.340 0.001 0.000 0.300 114 R C -1.692 174.425 176.300 -0.305 0.000 1.069 114 R CA -1.012 54.992 56.100 -0.161 0.000 0.984 114 R CB 0.791 31.072 30.300 -0.032 0.000 1.003 114 R HN 0.512 nan 8.270 nan 0.000 0.459 115 P HA 0.226 nan 4.420 nan 0.000 0.283 115 P C -0.650 176.378 177.300 -0.454 0.000 1.278 115 P CA -0.537 62.124 63.100 -0.733 0.000 0.834 115 P CB 1.233 31.986 31.700 -1.579 0.000 1.150 116 K N -0.196 120.010 120.400 -0.323 0.000 2.137 116 K HA 0.341 4.661 4.320 0.001 0.000 0.202 116 K C 0.894 177.361 176.600 -0.221 0.000 1.052 116 K CA 0.639 56.801 56.287 -0.208 0.000 0.961 116 K CB -0.002 32.419 32.500 -0.131 0.000 0.741 116 K HN 0.547 nan 8.250 nan 0.000 0.452 117 A N 1.188 123.847 122.820 -0.267 0.000 2.572 117 A HA 0.696 5.017 4.320 0.001 0.000 0.295 117 A C -1.333 176.104 177.584 -0.245 0.000 1.072 117 A CA -0.748 51.163 52.037 -0.209 0.000 0.691 117 A CB 1.426 20.356 19.000 -0.117 0.000 1.291 117 A HN 0.119 nan 8.150 nan 0.000 0.404 118 I N 1.691 122.163 120.570 -0.164 0.000 2.466 118 I HA 0.359 4.530 4.170 0.001 0.000 0.289 118 I C -0.348 175.823 176.117 0.090 0.000 1.026 118 I CA -0.724 60.528 61.300 -0.080 0.000 1.078 118 I CB 1.984 39.781 38.000 -0.339 0.000 1.249 118 I HN 0.531 nan 8.210 nan 0.000 0.429 119 K N 6.063 126.512 120.400 0.081 0.000 2.240 119 K HA 0.541 4.862 4.320 0.001 0.000 0.271 119 K C -0.578 176.040 176.600 0.030 0.000 1.018 119 K CA -0.076 56.230 56.287 0.031 0.000 0.874 119 K CB 1.532 34.036 32.500 0.008 0.000 1.098 119 K HN 0.831 nan 8.250 nan 0.000 0.458 120 T N -0.071 114.476 114.554 -0.011 0.000 2.773 120 T HA 0.446 4.796 4.350 0.001 0.000 0.278 120 T C -0.003 174.661 174.700 -0.061 0.000 1.011 120 T CA -0.647 61.352 62.100 -0.168 0.000 1.014 120 T CB 1.250 69.802 68.868 -0.527 0.000 1.293 120 T HN 0.552 nan 8.240 nan 0.000 0.554 121 D N -0.525 119.870 120.400 -0.010 0.000 2.530 121 D HA 0.241 4.882 4.640 0.001 0.000 0.282 121 D C 0.573 176.993 176.300 0.200 0.000 1.204 121 D CA -0.799 53.265 54.000 0.108 0.000 1.093 121 D CB -0.170 40.717 40.800 0.145 0.000 1.154 121 D HN 0.639 nan 8.370 nan 0.000 0.593 122 N N -1.024 117.785 118.700 0.181 0.000 2.383 122 N HA 0.132 4.872 4.740 0.001 0.000 0.192 122 N C 0.709 176.337 175.510 0.197 0.000 1.141 122 N CA -0.087 53.065 53.050 0.169 0.000 0.851 122 N CB 0.263 38.810 38.487 0.100 0.000 0.976 122 N HN 0.489 nan 8.380 nan 0.000 0.465 123 G N 1.077 110.047 108.800 0.283 0.000 2.474 123 G HA2 -0.048 3.912 3.960 0.001 0.000 0.233 123 G HA3 -0.048 3.912 3.960 0.001 0.000 0.233 123 G C 1.045 175.999 174.900 0.090 0.000 1.278 123 G CA -0.219 44.981 45.100 0.166 0.000 0.861 123 G HN 0.207 nan 8.290 nan 0.000 0.567 124 S N 0.365 116.031 115.700 -0.055 0.000 2.402 124 S HA -0.244 4.227 4.470 0.001 0.000 0.229 124 S C 2.469 176.991 174.600 -0.130 0.000 1.021 124 S CA 1.374 59.535 58.200 -0.066 0.000 0.974 124 S CB -0.938 62.199 63.200 -0.106 0.000 0.800 124 S HN 1.220 nan 8.310 nan 0.000 0.484 125 C N -0.096 119.008 119.300 -0.326 0.000 2.422 125 C HA 0.210 4.670 4.460 0.001 0.000 0.286 125 C C 1.852 176.655 174.990 -0.313 0.000 1.412 125 C CA -0.285 58.461 59.018 -0.453 0.000 1.786 125 C CB -2.010 25.260 27.740 -0.784 0.000 1.835 125 C HN 0.426 nan 8.230 nan 0.000 0.533 126 F N 1.913 121.867 119.950 0.006 0.000 2.731 126 F HA 0.191 4.718 4.527 0.001 0.000 0.298 126 F C 2.327 178.213 175.800 0.145 0.000 1.106 126 F CA 1.061 59.125 58.000 0.107 0.000 1.329 126 F CB -0.445 38.685 39.000 0.216 0.000 1.100 126 F HN 0.410 nan 8.300 nan 0.000 0.592 127 T N -3.599 111.116 114.554 0.269 0.000 3.043 127 T HA 0.177 4.527 4.350 0.001 0.000 0.272 127 T C 0.862 175.641 174.700 0.131 0.000 0.990 127 T CA 0.196 62.428 62.100 0.221 0.000 0.897 127 T CB -0.645 68.342 68.868 0.198 0.000 1.111 127 T HN 0.051 nan 8.240 nan 0.000 0.529 128 S N 1.252 117.002 115.700 0.083 0.000 2.580 128 S HA 0.218 4.689 4.470 0.001 0.000 0.261 128 S C 1.279 175.927 174.600 0.080 0.000 1.366 128 S CA -0.637 57.592 58.200 0.049 0.000 0.996 128 S CB 0.936 64.137 63.200 0.002 0.000 0.902 128 S HN 0.213 nan 8.310 nan 0.000 0.566 129 K N 0.308 120.746 120.400 0.064 0.000 2.167 129 K HA -0.057 4.263 4.320 0.001 0.000 0.203 129 K C 2.332 178.991 176.600 0.098 0.000 1.052 129 K CA 1.195 57.529 56.287 0.079 0.000 0.956 129 K CB -0.722 31.812 32.500 0.058 0.000 0.735 129 K HN 0.663 nan 8.250 nan 0.000 0.451 130 S N 0.143 115.891 115.700 0.081 0.000 2.365 130 S HA -0.146 4.325 4.470 0.001 0.000 0.225 130 S C 1.760 176.466 174.600 0.178 0.000 1.039 130 S CA 2.287 60.549 58.200 0.103 0.000 1.033 130 S CB -0.258 62.969 63.200 0.045 0.000 0.887 130 S HN 0.446 nan 8.310 nan 0.000 0.447 131 T N 1.586 116.237 114.554 0.162 0.000 2.896 131 T HA 0.098 4.449 4.350 0.001 0.000 0.263 131 T C 1.973 176.849 174.700 0.293 0.000 1.050 131 T CA 0.598 62.848 62.100 0.251 0.000 1.140 131 T CB -0.174 68.822 68.868 0.214 0.000 0.877 131 T HN 0.328 nan 8.240 nan 0.000 0.457 132 R N 0.759 121.385 120.500 0.209 0.000 2.091 132 R HA -0.125 4.215 4.340 0.001 0.000 0.238 132 R C 2.515 178.929 176.300 0.190 0.000 1.136 132 R CA 1.458 57.670 56.100 0.186 0.000 0.959 132 R CB -0.171 30.220 30.300 0.152 0.000 0.856 132 R HN 0.282 nan 8.270 nan 0.000 0.437 133 E N -0.186 120.130 120.200 0.194 0.000 2.106 133 E HA -0.195 4.155 4.350 0.001 0.000 0.192 133 E C 1.560 178.302 176.600 0.237 0.000 0.984 133 E CA 1.137 57.642 56.400 0.176 0.000 0.806 133 E CB -0.326 29.462 29.700 0.147 0.000 0.750 133 E HN 0.353 nan 8.360 nan 0.000 0.458 134 W N 0.486 121.876 121.300 0.149 0.000 2.355 134 W HA -0.109 4.551 4.660 0.001 0.000 0.309 134 W C 1.772 178.448 176.519 0.262 0.000 1.206 134 W CA 1.672 59.153 57.345 0.227 0.000 1.284 134 W CB -0.209 29.413 29.460 0.269 0.000 1.145 134 W HN 0.099 nan 8.180 nan 0.000 0.502 135 L N 0.129 121.648 121.223 0.492 0.000 2.093 135 L HA -0.181 4.159 4.340 0.001 0.000 0.208 135 L C 2.694 179.633 176.870 0.114 0.000 1.085 135 L CA 1.300 56.299 54.840 0.265 0.000 0.755 135 L CB -1.281 40.865 42.059 0.144 0.000 0.904 135 L HN 0.082 nan 8.230 nan 0.000 0.435 136 A N -0.125 122.758 122.820 0.104 0.000 1.877 136 A HA -0.235 4.085 4.320 0.001 0.000 0.216 136 A C 2.444 180.021 177.584 -0.012 0.000 1.186 136 A CA 1.481 53.545 52.037 0.044 0.000 0.620 136 A CB -0.613 18.418 19.000 0.051 0.000 0.822 136 A HN 0.283 nan 8.150 nan 0.000 0.443 137 R N -1.530 118.945 120.500 -0.041 0.000 2.139 137 R HA -0.213 4.128 4.340 0.001 0.000 0.243 137 R C 1.578 177.713 176.300 -0.275 0.000 1.145 137 R CA 1.908 57.906 56.100 -0.170 0.000 0.976 137 R CB -0.336 29.831 30.300 -0.222 0.000 0.866 137 R HN 0.727 nan 8.270 nan 0.000 0.449 138 W N -0.568 120.543 121.300 -0.315 0.000 3.077 138 W HA 0.236 4.896 4.660 0.000 0.000 0.266 138 W C 1.035 177.429 176.519 -0.210 0.000 1.300 138 W CA 0.706 57.860 57.345 -0.318 0.000 1.586 138 W CB 0.415 29.598 29.460 -0.463 0.000 1.103 138 W HN 0.373 nan 8.180 nan 0.000 0.652 139 G N 1.616 110.435 108.800 0.032 0.000 2.225 139 G HA2 -0.305 3.655 3.960 0.001 0.000 0.264 139 G HA3 -0.305 3.655 3.960 0.001 0.000 0.264 139 G C -0.297 174.588 174.900 -0.024 0.000 1.060 139 G CA -0.180 44.917 45.100 -0.003 0.000 0.833 139 G HN 0.209 nan 8.290 nan 0.000 0.498 140 I N 0.747 121.294 120.570 -0.038 0.000 2.362 140 I HA 0.610 4.780 4.170 0.001 0.000 0.289 140 I C 0.869 176.934 176.117 -0.086 0.000 0.994 140 I CA -0.695 60.529 61.300 -0.126 0.000 1.158 140 I CB 1.705 39.557 38.000 -0.247 0.000 1.315 140 I HN 0.302 nan 8.210 nan 0.000 0.451 141 A N 5.033 127.804 122.820 -0.082 0.000 2.346 141 A HA 0.393 4.714 4.320 0.001 0.000 0.252 141 A C -0.710 176.880 177.584 0.009 0.000 1.089 141 A CA 0.267 52.287 52.037 -0.029 0.000 0.797 141 A CB 0.233 19.206 19.000 -0.044 0.000 1.047 141 A HN 0.791 nan 8.150 nan 0.000 0.494 142 H N -0.825 118.199 119.070 -0.075 0.000 2.856 142 H HA 0.613 5.169 4.556 0.001 0.000 0.355 142 H C -0.938 174.371 175.328 -0.032 0.000 1.079 142 H CA 0.391 56.397 56.048 -0.070 0.000 1.240 142 H CB 1.789 31.531 29.762 -0.034 0.000 1.701 142 H HN 0.686 nan 8.280 nan 0.000 0.527 143 T N 4.226 118.488 114.554 -0.486 0.000 2.841 143 T HA 0.485 4.835 4.350 0.001 0.000 0.285 143 T C -0.365 174.058 174.700 -0.462 0.000 0.991 143 T CA -0.251 61.618 62.100 -0.385 0.000 0.966 143 T CB 0.277 69.044 68.868 -0.168 0.000 0.962 143 T HN 0.767 nan 8.240 nan 0.000 0.438 144 T N 2.024 116.361 114.554 -0.362 0.000 2.824 144 T HA 0.794 5.145 4.350 0.001 0.000 0.277 144 T C 0.503 175.154 174.700 -0.082 0.000 0.975 144 T CA -0.639 61.350 62.100 -0.186 0.000 0.966 144 T CB 1.205 70.032 68.868 -0.069 0.000 1.054 144 T HN 1.013 nan 8.240 nan 0.000 0.533 145 G N -0.198 108.587 108.800 -0.025 0.000 2.752 145 G HA2 0.471 4.432 3.960 0.001 0.000 0.298 145 G HA3 0.471 4.432 3.960 0.001 0.000 0.298 145 G C -1.074 173.842 174.900 0.026 0.000 1.434 145 G CA -0.944 44.154 45.100 -0.003 0.000 1.004 145 G HN 0.819 nan 8.290 nan 0.000 0.560 146 I N 2.242 122.828 120.570 0.028 0.000 2.880 146 I HA 0.187 4.357 4.170 0.001 0.000 0.296 146 I C -1.708 174.439 176.117 0.050 0.000 1.220 146 I CA -1.618 59.707 61.300 0.041 0.000 1.435 146 I CB 0.471 38.490 38.000 0.032 0.000 1.339 146 I HN 0.213 nan 8.210 nan 0.000 0.583 147 P HA 0.025 nan 4.420 nan 0.000 0.257 147 P C 0.628 177.964 177.300 0.060 0.000 1.153 147 P CA 1.531 64.677 63.100 0.076 0.000 0.762 147 P CB -0.037 31.711 31.700 0.080 0.000 0.743 148 G N 3.400 112.235 108.800 0.060 0.000 2.253 148 G HA2 -0.311 3.650 3.960 0.001 0.000 0.251 148 G HA3 -0.311 3.650 3.960 0.001 0.000 0.251 148 G C 0.202 175.123 174.900 0.035 0.000 0.998 148 G CA 0.136 45.265 45.100 0.048 0.000 0.621 148 G HN 0.833 nan 8.290 nan 0.000 0.524 149 N N 1.237 119.956 118.700 0.031 0.000 1.939 149 N HA 0.174 4.914 4.740 0.001 0.000 0.301 149 N C 1.506 177.027 175.510 0.019 0.000 1.353 149 N CA 1.488 54.551 53.050 0.022 0.000 0.851 149 N CB 0.261 38.759 38.487 0.018 0.000 1.153 149 N HN 0.983 nan 8.380 nan 0.000 0.496 150 S N 1.810 117.520 115.700 0.017 0.000 2.390 150 S HA -0.482 3.988 4.470 0.001 0.000 0.234 150 S C 1.605 176.213 174.600 0.014 0.000 1.063 150 S CA 1.521 59.730 58.200 0.015 0.000 1.108 150 S CB -0.774 62.433 63.200 0.013 0.000 0.975 150 S HN 0.783 nan 8.310 nan 0.000 0.442 151 Q N 1.744 121.550 119.800 0.011 0.000 2.012 151 Q HA -0.182 4.158 4.340 0.001 0.000 0.211 151 Q C 2.041 178.047 176.000 0.010 0.000 1.009 151 Q CA 2.301 58.108 55.803 0.008 0.000 0.866 151 Q CB -0.965 27.774 28.738 0.003 0.000 0.945 151 Q HN 0.747 nan 8.270 nan 0.000 0.414 152 G N -1.451 107.355 108.800 0.010 0.000 3.324 152 G HA2 0.064 4.024 3.960 0.001 0.000 0.251 152 G HA3 0.064 4.024 3.960 0.001 0.000 0.251 152 G C 0.790 175.703 174.900 0.021 0.000 1.072 152 G CA -0.180 44.928 45.100 0.013 0.000 0.787 152 G HN 0.229 nan 8.290 nan 0.000 0.537 153 Q N -0.621 119.193 119.800 0.024 0.000 2.171 153 Q HA 0.263 4.604 4.340 0.001 0.000 0.250 153 Q C 2.344 178.361 176.000 0.029 0.000 0.791 153 Q CA 0.510 56.331 55.803 0.030 0.000 0.950 153 Q CB 0.719 29.480 28.738 0.037 0.000 1.151 153 Q HN 0.316 nan 8.270 nan 0.000 0.480 154 A N 1.337 124.171 122.820 0.023 0.000 1.940 154 A HA -0.157 4.164 4.320 0.001 0.000 0.219 154 A C 2.135 179.730 177.584 0.018 0.000 1.176 154 A CA 1.288 53.337 52.037 0.020 0.000 0.631 154 A CB -0.390 18.620 19.000 0.016 0.000 0.814 154 A HN 0.208 nan 8.150 nan 0.000 0.446 155 M N -1.306 118.305 119.600 0.019 0.000 2.067 155 M HA -0.128 4.352 4.480 0.001 0.000 0.260 155 M C 2.241 178.550 176.300 0.014 0.000 1.069 155 M CA 1.658 56.968 55.300 0.016 0.000 1.117 155 M CB -0.609 32.003 32.600 0.020 0.000 1.334 155 M HN 0.310 nan 8.290 nan 0.000 0.407 156 V N 0.130 120.056 119.914 0.020 0.000 2.626 156 V HA -0.243 3.877 4.120 0.001 0.000 0.252 156 V C 1.976 178.083 176.094 0.021 0.000 1.067 156 V CA 1.923 64.233 62.300 0.017 0.000 1.081 156 V CB -0.364 31.473 31.823 0.025 0.000 0.686 156 V HN 0.463 nan 8.190 nan 0.000 0.468 157 E N -0.012 120.204 120.200 0.026 0.000 2.072 157 E HA -0.234 4.116 4.350 0.001 0.000 0.190 157 E C 2.366 178.977 176.600 0.019 0.000 0.982 157 E CA 1.293 57.710 56.400 0.028 0.000 0.803 157 E CB -0.191 29.527 29.700 0.031 0.000 0.755 157 E HN 0.602 nan 8.360 nan 0.000 0.453 158 R N 0.291 120.800 120.500 0.014 0.000 2.096 158 R HA -0.099 4.241 4.340 0.001 0.000 0.235 158 R C 2.114 178.417 176.300 0.004 0.000 1.127 158 R CA 1.383 57.488 56.100 0.008 0.000 0.968 158 R CB -0.313 29.991 30.300 0.006 0.000 0.861 158 R HN 0.159 nan 8.270 nan 0.000 0.440 159 A N 1.654 124.476 122.820 0.003 0.000 1.865 159 A HA -0.230 4.090 4.320 0.001 0.000 0.217 159 A C 1.799 179.383 177.584 -0.000 0.000 1.191 159 A CA 1.803 53.837 52.037 -0.003 0.000 0.623 159 A CB -0.809 18.186 19.000 -0.008 0.000 0.826 159 A HN 0.498 nan 8.150 nan 0.000 0.444 160 N N -0.144 118.560 118.700 0.007 0.000 2.060 160 N HA -0.192 4.549 4.740 0.001 0.000 0.195 160 N C 1.826 177.341 175.510 0.007 0.000 1.028 160 N CA 1.702 54.759 53.050 0.011 0.000 0.861 160 N CB -0.472 38.029 38.487 0.024 0.000 1.029 160 N HN 0.525 nan 8.380 nan 0.000 0.428 161 R N 0.430 120.935 120.500 0.007 0.000 2.066 161 R HA 0.044 4.384 4.340 0.001 0.000 0.232 161 R C 2.393 178.694 176.300 0.003 0.000 1.131 161 R CA 0.722 56.825 56.100 0.005 0.000 0.955 161 R CB -0.567 29.736 30.300 0.005 0.000 0.851 161 R HN 0.241 nan 8.270 nan 0.000 0.432 162 L N 0.748 121.972 121.223 0.001 0.000 2.079 162 L HA -0.218 4.123 4.340 0.001 0.000 0.210 162 L C 2.493 179.364 176.870 0.002 0.000 1.081 162 L CA 0.766 55.607 54.840 0.000 0.000 0.752 162 L CB -0.502 41.555 42.059 -0.004 0.000 0.896 162 L HN 0.178 nan 8.230 nan 0.000 0.433 163 L N 0.025 121.249 121.223 0.002 0.000 2.005 163 L HA -0.177 4.164 4.340 0.001 0.000 0.207 163 L C 2.461 179.335 176.870 0.007 0.000 1.072 163 L CA 1.839 56.682 54.840 0.004 0.000 0.744 163 L CB -0.441 41.619 42.059 0.002 0.000 0.895 163 L HN 0.046 nan 8.230 nan 0.000 0.433 164 K N -0.530 119.871 120.400 0.003 0.000 2.097 164 K HA -0.148 4.172 4.320 0.001 0.000 0.205 164 K C 1.976 178.579 176.600 0.004 0.000 1.050 164 K CA 1.362 57.649 56.287 0.000 0.000 0.938 164 K CB -0.293 32.203 32.500 -0.007 0.000 0.718 164 K HN 0.412 nan 8.250 nan 0.000 0.442 165 D N 0.879 121.282 120.400 0.005 0.000 2.104 165 D HA -0.176 4.464 4.640 0.001 0.000 0.194 165 D C 1.873 178.181 176.300 0.013 0.000 0.994 165 D CA 1.260 55.264 54.000 0.008 0.000 0.830 165 D CB 0.160 40.963 40.800 0.006 0.000 0.959 165 D HN -0.019 nan 8.370 nan 0.000 0.452 166 K N 0.995 121.404 120.400 0.016 0.000 2.148 166 K HA -0.038 4.282 4.320 0.001 0.000 0.204 166 K C 2.078 178.697 176.600 0.032 0.000 1.050 166 K CA 0.621 56.923 56.287 0.024 0.000 0.942 166 K CB -0.368 32.146 32.500 0.024 0.000 0.724 166 K HN 0.173 nan 8.250 nan 0.000 0.446 167 I N -0.045 120.541 120.570 0.027 0.000 2.353 167 I HA -0.189 3.982 4.170 0.001 0.000 0.248 167 I C 2.616 178.756 176.117 0.039 0.000 1.119 167 I CA 0.890 62.210 61.300 0.033 0.000 1.417 167 I CB -0.189 37.824 38.000 0.021 0.000 1.078 167 I HN 0.217 nan 8.210 nan 0.000 0.421 168 R N 0.718 121.235 120.500 0.028 0.000 2.066 168 R HA -0.136 4.204 4.340 0.001 0.000 0.232 168 R C 2.333 178.653 176.300 0.032 0.000 1.131 168 R CA 1.485 57.603 56.100 0.030 0.000 0.955 168 R CB -0.176 30.134 30.300 0.017 0.000 0.851 168 R HN 0.116 nan 8.270 nan 0.000 0.432 169 V N 1.694 121.624 119.914 0.026 0.000 2.255 169 V HA -0.289 3.832 4.120 0.001 0.000 0.247 169 V C 2.410 178.519 176.094 0.025 0.000 1.051 169 V CA 1.916 64.229 62.300 0.022 0.000 1.018 169 V CB -0.432 31.404 31.823 0.020 0.000 0.641 169 V HN 0.352 nan 8.190 nan 0.000 0.445 170 L N -0.119 121.126 121.223 0.038 0.000 2.046 170 L HA -0.139 4.201 4.340 0.001 0.000 0.208 170 L C 2.729 179.630 176.870 0.051 0.000 1.077 170 L CA 1.526 56.391 54.840 0.043 0.000 0.747 170 L CB -0.915 41.180 42.059 0.059 0.000 0.896 170 L HN 0.364 nan 8.230 nan 0.000 0.432 171 A N 0.278 123.150 122.820 0.086 0.000 1.877 171 A HA -0.206 4.114 4.320 0.001 0.000 0.216 171 A C 2.163 179.798 177.584 0.085 0.000 1.186 171 A CA 1.612 53.747 52.037 0.163 0.000 0.620 171 A CB -0.474 18.629 19.000 0.172 0.000 0.822 171 A HN 0.451 nan 8.150 nan 0.000 0.443 172 E N -0.655 119.572 120.200 0.045 0.000 2.268 172 E HA -0.087 4.263 4.350 0.001 0.000 0.195 172 E C 1.967 178.533 176.600 -0.057 0.000 0.995 172 E CA 0.565 56.968 56.400 0.004 0.000 0.836 172 E CB -0.287 29.420 29.700 0.011 0.000 0.763 172 E HN 0.632 nan 8.360 nan 0.000 0.491 173 G N 1.374 110.140 108.800 -0.056 0.000 2.421 173 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 173 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 173 G C 1.049 175.861 174.900 -0.148 0.000 1.143 173 G CA 0.496 45.551 45.100 -0.075 0.000 0.784 173 G HN 0.118 nan 8.290 nan 0.000 0.541 174 D N 0.483 120.738 120.400 -0.242 0.000 2.328 174 D HA 0.186 4.827 4.640 0.001 0.000 0.226 174 D C 1.748 177.624 176.300 -0.706 0.000 1.066 174 D CA 0.712 54.433 54.000 -0.466 0.000 0.861 174 D CB -0.053 40.399 40.800 -0.579 0.000 0.912 174 D HN 0.349 nan 8.370 nan 0.000 0.521 175 G N 1.196 109.744 108.800 -0.420 0.000 2.182 175 G HA2 -0.271 3.690 3.960 0.001 0.000 0.248 175 G HA3 -0.271 3.690 3.960 0.001 0.000 0.248 175 G C -0.301 174.453 174.900 -0.244 0.000 1.042 175 G CA -0.502 44.420 45.100 -0.298 0.000 0.775 175 G HN 0.178 nan 8.290 nan 0.000 0.501 176 F N -0.635 119.313 119.950 -0.004 0.000 2.325 176 F HA 0.683 5.210 4.527 0.001 0.000 0.369 176 F C 1.099 176.895 175.800 -0.008 0.000 1.095 176 F CA -1.616 56.380 58.000 -0.006 0.000 1.082 176 F CB 1.542 40.538 39.000 -0.007 0.000 1.289 176 F HN 0.030 nan 8.300 nan 0.000 0.462 177 M N 1.818 121.522 119.600 0.174 0.000 2.334 177 M HA 0.036 4.516 4.480 0.001 0.000 0.266 177 M C 1.494 177.833 176.300 0.065 0.000 1.082 177 M CA 1.542 56.895 55.300 0.089 0.000 1.141 177 M CB -0.090 32.543 32.600 0.055 0.000 1.380 177 M HN 0.259 nan 8.290 nan 0.000 0.440 178 K N -0.942 119.495 120.400 0.062 0.000 3.533 178 K HA 0.267 4.587 4.320 0.001 0.000 0.215 178 K C 0.447 177.048 176.600 0.002 0.000 1.143 178 K CA -0.434 55.866 56.287 0.022 0.000 1.479 178 K CB -0.271 32.234 32.500 0.007 0.000 2.075 178 K HN 0.008 nan 8.250 nan 0.000 0.476 179 R N 1.536 122.016 120.500 -0.032 0.000 2.357 179 R HA 0.313 4.654 4.340 0.001 0.000 0.296 179 R C -0.337 175.863 176.300 -0.166 0.000 1.052 179 R CA -0.266 55.786 56.100 -0.080 0.000 0.988 179 R CB 0.411 30.659 30.300 -0.086 0.000 1.025 179 R HN 0.233 nan 8.270 nan 0.000 0.469 180 I N 6.450 126.902 120.570 -0.196 0.000 2.441 180 I HA 0.170 4.341 4.170 0.001 0.000 0.287 180 I C -1.869 174.000 176.117 -0.412 0.000 1.049 180 I CA -2.156 58.906 61.300 -0.396 0.000 1.381 180 I CB 1.167 39.048 38.000 -0.199 0.000 1.409 180 I HN 0.399 nan 8.210 nan 0.000 0.523 181 P HA -0.027 nan 4.420 nan 0.000 0.262 181 P C 0.735 177.900 177.300 -0.224 0.000 1.182 181 P CA 0.249 63.130 63.100 -0.365 0.000 0.761 181 P CB 0.379 31.845 31.700 -0.390 0.000 0.795 182 T N 1.195 115.663 114.554 -0.143 0.000 2.685 182 T HA -0.210 4.141 4.350 0.001 0.000 0.268 182 T C 1.626 176.282 174.700 -0.073 0.000 1.034 182 T CA 2.345 64.389 62.100 -0.093 0.000 1.149 182 T CB -0.752 68.076 68.868 -0.066 0.000 0.860 182 T HN 0.586 nan 8.240 nan 0.000 0.449 183 S N 1.529 117.188 115.700 -0.068 0.000 2.515 183 S HA -0.006 4.465 4.470 0.001 0.000 0.231 183 S C 1.533 176.117 174.600 -0.026 0.000 0.987 183 S CA 0.322 58.499 58.200 -0.038 0.000 0.936 183 S CB -0.227 62.958 63.200 -0.025 0.000 0.766 183 S HN 0.663 nan 8.310 nan 0.000 0.528 184 K N 0.574 120.947 120.400 -0.044 0.000 2.374 184 K HA 0.263 4.583 4.320 0.001 0.000 0.202 184 K C 1.408 178.005 176.600 -0.005 0.000 1.040 184 K CA -0.137 56.149 56.287 -0.001 0.000 1.085 184 K CB 0.012 32.546 32.500 0.057 0.000 0.873 184 K HN 0.329 nan 8.250 nan 0.000 0.539 185 Q N 1.231 121.008 119.800 -0.038 0.000 2.050 185 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 185 Q C 2.206 178.201 176.000 -0.008 0.000 0.980 185 Q CA 1.916 57.701 55.803 -0.030 0.000 0.840 185 Q CB -0.301 28.408 28.738 -0.048 0.000 0.898 185 Q HN 0.526 nan 8.270 nan 0.000 0.424 186 G N 0.708 109.502 108.800 -0.010 0.000 2.418 186 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 186 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 186 G C 1.146 176.050 174.900 0.008 0.000 1.158 186 G CA 0.655 45.752 45.100 -0.004 0.000 0.771 186 G HN 0.290 nan 8.290 nan 0.000 0.545 187 E N -0.444 119.763 120.200 0.013 0.000 2.106 187 E HA 0.009 4.360 4.350 0.001 0.000 0.192 187 E C 2.444 179.064 176.600 0.034 0.000 0.984 187 E CA 0.311 56.722 56.400 0.019 0.000 0.806 187 E CB -0.080 29.633 29.700 0.020 0.000 0.750 187 E HN 0.404 nan 8.360 nan 0.000 0.458 188 L N 0.685 121.934 121.223 0.044 0.000 2.109 188 L HA -0.145 4.195 4.340 0.001 0.000 0.207 188 L C 2.314 179.216 176.870 0.053 0.000 1.086 188 L CA 0.470 55.346 54.840 0.060 0.000 0.760 188 L CB 0.004 42.109 42.059 0.077 0.000 0.910 188 L HN 0.151 nan 8.230 nan 0.000 0.437 189 L N -0.318 120.928 121.223 0.038 0.000 2.056 189 L HA -0.068 4.272 4.340 0.001 0.000 0.207 189 L C 2.569 179.470 176.870 0.052 0.000 1.078 189 L CA 1.984 56.846 54.840 0.037 0.000 0.749 189 L CB -0.835 41.235 42.059 0.019 0.000 0.901 189 L HN 0.207 nan 8.230 nan 0.000 0.433 190 A N -0.545 122.304 122.820 0.049 0.000 1.908 190 A HA -0.292 4.029 4.320 0.001 0.000 0.218 190 A C 2.471 180.123 177.584 0.113 0.000 1.181 190 A CA 2.140 54.217 52.037 0.066 0.000 0.627 190 A CB -0.667 18.354 19.000 0.036 0.000 0.818 190 A HN 0.498 nan 8.150 nan 0.000 0.445 191 K N -0.485 119.975 120.400 0.099 0.000 2.026 191 K HA -0.116 4.204 4.320 0.001 0.000 0.208 191 K C 2.254 178.977 176.600 0.206 0.000 1.048 191 K CA 1.222 57.602 56.287 0.154 0.000 0.929 191 K CB -0.354 32.205 32.500 0.098 0.000 0.713 191 K HN 0.385 nan 8.250 nan 0.000 0.439 192 A N 1.504 124.399 122.820 0.125 0.000 1.883 192 A HA -0.245 4.075 4.320 0.001 0.000 0.217 192 A C 2.161 179.796 177.584 0.084 0.000 1.186 192 A CA 1.990 54.082 52.037 0.092 0.000 0.624 192 A CB -0.574 18.462 19.000 0.059 0.000 0.822 192 A HN 0.518 nan 8.150 nan 0.000 0.444 193 M N -2.008 117.648 119.600 0.094 0.000 2.086 193 M HA -0.163 4.317 4.480 0.001 0.000 0.261 193 M C 2.159 178.522 176.300 0.104 0.000 1.067 193 M CA 2.348 57.691 55.300 0.073 0.000 1.116 193 M CB -0.354 32.292 32.600 0.076 0.000 1.348 193 M HN 0.573 nan 8.290 nan 0.000 0.407 194 Y N 0.897 121.252 120.300 0.093 0.000 2.081 194 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 194 Y C 2.203 178.201 175.900 0.163 0.000 1.163 194 Y CA 2.184 60.412 58.100 0.213 0.000 1.135 194 Y CB -0.910 37.636 38.460 0.143 0.000 0.970 194 Y HN 0.317 nan 8.280 nan 0.000 0.498 195 A N 0.639 123.403 122.820 -0.093 0.000 1.908 195 A HA -0.175 4.146 4.320 0.001 0.000 0.218 195 A C 2.275 179.767 177.584 -0.154 0.000 1.181 195 A CA 1.924 53.856 52.037 -0.174 0.000 0.627 195 A CB -1.122 17.894 19.000 0.027 0.000 0.818 195 A HN 0.574 nan 8.150 nan 0.000 0.445 196 L N -0.830 120.335 121.223 -0.096 0.000 2.478 196 L HA -0.054 4.286 4.340 0.001 0.000 0.223 196 L C 1.569 178.354 176.870 -0.142 0.000 1.140 196 L CA 0.807 55.598 54.840 -0.082 0.000 0.842 196 L CB -0.553 41.477 42.059 -0.049 0.000 0.953 196 L HN 0.436 nan 8.230 nan 0.000 0.452 197 N N -1.684 116.848 118.700 -0.280 0.000 2.606 197 N HA 0.020 4.760 4.740 0.001 0.000 0.208 197 N C 0.993 176.153 175.510 -0.584 0.000 1.046 197 N CA 0.554 53.340 53.050 -0.439 0.000 0.891 197 N CB 0.192 38.309 38.487 -0.617 0.000 1.344 197 N HN 0.229 nan 8.380 nan 0.000 0.437 198 H N 2.396 121.261 119.070 -0.341 0.000 2.820 198 H HA 0.094 4.651 4.556 0.001 0.000 0.291 198 H C 0.311 175.267 175.328 -0.620 0.000 1.412 198 H CA -0.562 55.179 56.048 -0.511 0.000 1.176 198 H CB -1.334 28.116 29.762 -0.519 0.000 1.467 198 H HN 0.101 nan 8.280 nan 0.000 0.517 199 F N 0.000 119.837 119.950 -0.188 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.916 58.000 -0.139 0.000 1.383 199 F CB 0.000 38.950 39.000 -0.083 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574