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 1vse_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP 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 0.004 0.000 0.946 54 G CA 0.000 45.103 45.100 0.004 0.000 0.502 55 L N 0.907 122.133 121.223 0.006 0.000 2.766 55 L HA 0.349 4.690 4.340 0.001 0.000 0.242 55 L C 1.723 178.598 176.870 0.007 0.000 1.136 55 L CA 0.206 55.050 54.840 0.005 0.000 0.933 55 L CB 0.322 42.384 42.059 0.005 0.000 1.241 55 L HN 0.641 nan 8.230 nan 0.000 0.522 56 G N 1.098 109.904 108.800 0.009 0.000 2.732 56 G HA2 0.240 4.200 3.960 0.001 0.000 0.244 56 G HA3 0.240 4.200 3.960 0.001 0.000 0.244 56 G C -2.151 172.757 174.900 0.013 0.000 1.226 56 G CA -0.531 44.577 45.100 0.013 0.000 0.860 56 G HN 0.008 nan 8.290 nan 0.000 0.583 57 P HA 0.155 nan 4.420 nan 0.000 0.268 57 P C -0.075 177.235 177.300 0.017 0.000 1.208 57 P CA -0.176 62.936 63.100 0.020 0.000 0.777 57 P CB 0.497 32.214 31.700 0.029 0.000 0.875 58 L N 2.141 123.372 121.223 0.013 0.000 2.371 58 L HA 0.145 4.485 4.340 0.001 0.000 0.272 58 L C 0.656 177.531 176.870 0.009 0.000 1.124 58 L CA -0.338 54.503 54.840 0.002 0.000 0.816 58 L CB 0.372 42.429 42.059 -0.003 0.000 1.129 58 L HN 0.340 nan 8.230 nan 0.000 0.448 59 Q N 4.116 123.908 119.800 -0.014 0.000 2.534 59 Q HA 0.419 4.759 4.340 0.001 0.000 0.223 59 Q C -0.944 175.010 176.000 -0.078 0.000 1.239 59 Q CA 0.539 56.330 55.803 -0.021 0.000 0.936 59 Q CB 0.126 28.822 28.738 -0.070 0.000 1.457 59 Q HN 0.387 nan 8.270 nan 0.000 0.547 60 I N 1.488 122.073 120.570 0.025 0.000 2.465 60 I HA 0.447 4.618 4.170 0.001 0.000 0.291 60 I C -0.699 175.563 176.117 0.242 0.000 1.014 60 I CA -0.978 60.342 61.300 0.032 0.000 1.093 60 I CB 1.276 39.292 38.000 0.027 0.000 1.267 60 I HN 0.354 nan 8.210 nan 0.000 0.431 61 W N 3.958 125.241 121.300 -0.028 0.000 2.497 61 W HA 0.542 5.203 4.660 0.000 0.000 0.359 61 W C -0.246 176.279 176.519 0.011 0.000 1.131 61 W CA -0.871 56.471 57.345 -0.005 0.000 1.280 61 W CB 0.861 30.315 29.460 -0.010 0.000 1.319 61 W HN 0.344 nan 8.180 nan 0.000 0.626 62 Q N 0.674 120.616 119.800 0.236 0.000 2.340 62 Q HA 0.564 4.904 4.340 0.001 0.000 0.268 62 Q C -0.738 175.346 176.000 0.140 0.000 1.031 62 Q CA -0.355 55.533 55.803 0.143 0.000 0.804 62 Q CB 2.613 31.399 28.738 0.081 0.000 1.286 62 Q HN 0.208 nan 8.270 nan 0.000 0.448 63 T N 1.493 116.116 114.554 0.115 0.000 2.893 63 T HA 0.549 4.900 4.350 0.001 0.000 0.291 63 T C -1.336 173.343 174.700 -0.036 0.000 1.028 63 T CA -0.579 61.577 62.100 0.093 0.000 0.995 63 T CB 1.608 70.669 68.868 0.322 0.000 1.051 63 T HN 0.542 nan 8.240 nan 0.000 0.470 64 D N -0.074 120.306 120.400 -0.033 0.000 2.639 64 D HA 0.573 5.213 4.640 0.001 0.000 0.271 64 D C -1.711 174.602 176.300 0.021 0.000 1.254 64 D CA -0.486 53.582 54.000 0.114 0.000 0.810 64 D CB 1.318 42.183 40.800 0.109 0.000 1.351 64 D HN 0.297 nan 8.370 nan 0.000 0.427 65 F N 0.104 120.140 119.950 0.144 0.000 2.538 65 F HA 0.673 5.201 4.527 0.001 0.000 0.325 65 F C 0.416 176.410 175.800 0.323 0.000 1.066 65 F CA -0.310 57.772 58.000 0.137 0.000 0.946 65 F CB 2.535 41.485 39.000 -0.084 0.000 1.199 65 F HN 0.063 nan 8.300 nan 0.000 0.473 66 T N 3.035 117.950 114.554 0.602 0.000 2.982 66 T HA 0.467 4.817 4.350 0.001 0.000 0.321 66 T C -1.959 172.805 174.700 0.106 0.000 1.229 66 T CA -0.524 61.797 62.100 0.369 0.000 1.044 66 T CB 1.000 69.965 68.868 0.161 0.000 1.184 66 T HN 0.412 nan 8.240 nan 0.000 0.477 67 L N 3.825 124.859 121.223 -0.316 0.000 2.292 67 L HA 0.750 5.090 4.340 0.001 0.000 0.284 67 L C -0.271 176.405 176.870 -0.324 0.000 1.065 67 L CA -0.056 54.374 54.840 -0.684 0.000 0.806 67 L CB 1.115 42.584 42.059 -0.983 0.000 1.175 67 L HN 0.709 nan 8.230 nan 0.000 0.431 68 E N 6.321 126.357 120.200 -0.273 0.000 2.731 68 E HA 0.424 4.774 4.350 0.001 0.000 0.248 68 E C -2.297 174.210 176.600 -0.155 0.000 1.084 68 E CA -2.074 54.231 56.400 -0.158 0.000 0.776 68 E CB 1.195 30.842 29.700 -0.088 0.000 1.404 68 E HN 0.336 nan 8.360 nan 0.000 0.395 69 P HA -0.136 nan 4.420 nan 0.000 0.218 69 P C 0.594 177.841 177.300 -0.089 0.000 1.146 69 P CA 0.979 64.004 63.100 -0.125 0.000 0.813 69 P CB 0.235 31.871 31.700 -0.107 0.000 0.778 70 R N -1.281 119.176 120.500 -0.071 0.000 2.285 70 R HA 0.065 4.405 4.340 0.001 0.000 0.213 70 R C 1.437 177.695 176.300 -0.070 0.000 1.068 70 R CA 0.805 56.871 56.100 -0.056 0.000 1.004 70 R CB -0.403 29.878 30.300 -0.032 0.000 0.873 70 R HN 0.216 nan 8.270 nan 0.000 0.467 71 M N 0.144 119.700 119.600 -0.073 0.000 2.475 71 M HA 0.252 4.732 4.480 0.001 0.000 0.261 71 M C 0.092 176.351 176.300 -0.068 0.000 1.177 71 M CA -0.276 54.982 55.300 -0.070 0.000 0.979 71 M CB 0.407 32.974 32.600 -0.055 0.000 1.482 71 M HN -0.037 nan 8.290 nan 0.000 0.484 72 A N 2.371 125.147 122.820 -0.074 0.000 2.445 72 A HA 0.314 4.634 4.320 0.001 0.000 0.242 72 A C -1.161 176.391 177.584 -0.054 0.000 1.075 72 A CA -0.743 51.257 52.037 -0.063 0.000 0.777 72 A CB -0.203 18.756 19.000 -0.067 0.000 1.013 72 A HN 0.211 nan 8.150 nan 0.000 0.493 73 P HA -0.012 nan 4.420 nan 0.000 0.236 73 P C 0.263 177.562 177.300 -0.000 0.000 1.177 73 P CA 0.708 63.796 63.100 -0.020 0.000 0.773 73 P CB 0.193 31.888 31.700 -0.009 0.000 0.878 74 R N 0.636 121.135 120.500 -0.002 0.000 3.956 74 R HA 0.203 4.544 4.340 0.001 0.000 0.237 74 R C 1.090 177.406 176.300 0.026 0.000 1.552 74 R CA -0.035 56.085 56.100 0.033 0.000 1.529 74 R CB -0.194 30.112 30.300 0.010 0.000 1.376 74 R HN 0.151 nan 8.270 nan 0.000 0.733 75 S N -0.929 114.769 115.700 -0.003 0.000 2.558 75 S HA 0.018 4.488 4.470 0.001 0.000 0.217 75 S C 0.221 174.757 174.600 -0.107 0.000 0.975 75 S CA -0.380 57.764 58.200 -0.093 0.000 0.912 75 S CB 0.083 63.166 63.200 -0.196 0.000 0.776 75 S HN 0.410 nan 8.310 nan 0.000 0.526 76 W N 2.078 123.425 121.300 0.079 0.000 2.345 76 W HA 0.542 5.202 4.660 0.000 0.000 0.308 76 W C -0.439 176.209 176.519 0.215 0.000 1.273 76 W CA -0.828 56.616 57.345 0.165 0.000 1.243 76 W CB 0.555 30.127 29.460 0.187 0.000 1.260 76 W HN 0.093 nan 8.180 nan 0.000 0.509 77 L N 4.562 126.035 121.223 0.416 0.000 2.296 77 L HA 0.639 4.979 4.340 0.001 0.000 0.286 77 L C 0.369 177.262 176.870 0.037 0.000 1.023 77 L CA -1.053 53.902 54.840 0.191 0.000 0.812 77 L CB 1.076 43.174 42.059 0.065 0.000 1.223 77 L HN 0.421 nan 8.230 nan 0.000 0.421 78 A N 4.177 126.849 122.820 -0.246 0.000 2.260 78 A HA 0.722 5.042 4.320 0.001 0.000 0.308 78 A C -0.505 176.657 177.584 -0.702 0.000 1.254 78 A CA -0.406 51.018 52.037 -1.022 0.000 0.874 78 A CB 0.876 18.927 19.000 -1.581 0.000 1.153 78 A HN 0.440 nan 8.150 nan 0.000 0.527 79 V N 2.350 121.939 119.914 -0.541 0.000 2.588 79 V HA 0.582 4.702 4.120 0.001 0.000 0.304 79 V C -0.026 176.008 176.094 -0.099 0.000 1.042 79 V CA -0.377 61.807 62.300 -0.193 0.000 0.877 79 V CB 2.104 33.869 31.823 -0.097 0.000 0.996 79 V HN 0.896 nan 8.190 nan 0.000 0.425 80 T N 3.829 118.397 114.554 0.023 0.000 2.812 80 T HA 0.569 4.920 4.350 0.001 0.000 0.282 80 T C -0.606 174.014 174.700 -0.133 0.000 0.990 80 T CA -0.325 61.775 62.100 -0.000 0.000 0.960 80 T CB 1.672 70.502 68.868 -0.063 0.000 0.948 80 T HN 0.353 nan 8.240 nan 0.000 0.438 81 V N 3.747 123.604 119.914 -0.096 0.000 2.370 81 V HA 0.329 4.449 4.120 0.001 0.000 0.283 81 V C -0.079 175.945 176.094 -0.117 0.000 1.023 81 V CA -0.873 61.368 62.300 -0.098 0.000 0.857 81 V CB 1.605 33.413 31.823 -0.026 0.000 0.985 81 V HN 0.873 nan 8.190 nan 0.000 0.443 82 D N 3.425 123.727 120.400 -0.163 0.000 2.339 82 D HA 0.110 4.751 4.640 0.001 0.000 0.241 82 D C 1.451 177.793 176.300 0.070 0.000 1.183 82 D CA 0.226 54.213 54.000 -0.021 0.000 0.859 82 D CB 1.745 42.521 40.800 -0.041 0.000 1.067 82 D HN 0.669 nan 8.370 nan 0.000 0.484 83 T N 1.269 115.898 114.554 0.125 0.000 2.977 83 T HA -0.109 4.242 4.350 0.001 0.000 0.271 83 T C 1.727 176.469 174.700 0.070 0.000 1.105 83 T CA 0.873 63.021 62.100 0.080 0.000 1.116 83 T CB -0.173 68.743 68.868 0.079 0.000 0.878 83 T HN 0.345 nan 8.240 nan 0.000 0.509 84 A N 1.936 124.807 122.820 0.086 0.000 1.929 84 A HA 0.098 4.418 4.320 0.001 0.000 0.216 84 A C 2.616 180.228 177.584 0.047 0.000 1.176 84 A CA 1.582 53.656 52.037 0.062 0.000 0.628 84 A CB -0.584 18.457 19.000 0.069 0.000 0.816 84 A HN 0.726 nan 8.150 nan 0.000 0.444 85 S N -3.465 112.261 115.700 0.043 0.000 2.505 85 S HA 0.268 4.738 4.470 0.001 0.000 0.216 85 S C 0.861 175.462 174.600 0.000 0.000 1.018 85 S CA 0.938 59.150 58.200 0.020 0.000 0.911 85 S CB 0.241 63.448 63.200 0.011 0.000 0.818 85 S HN 0.896 nan 8.310 nan 0.000 0.497 86 S N 0.034 115.733 115.700 -0.002 0.000 3.084 86 S HA -0.167 4.303 4.470 0.001 0.000 0.277 86 S C 0.422 174.987 174.600 -0.058 0.000 1.295 86 S CA 0.446 58.636 58.200 -0.016 0.000 1.170 86 S CB -2.061 61.141 63.200 0.004 0.000 1.412 86 S HN 1.385 nan 8.310 nan 0.000 0.669 87 A N 1.443 124.213 122.820 -0.084 0.000 2.425 87 A HA 0.550 4.870 4.320 0.001 0.000 0.249 87 A C 0.366 177.859 177.584 -0.152 0.000 1.084 87 A CA 0.116 52.070 52.037 -0.138 0.000 0.781 87 A CB 0.194 19.111 19.000 -0.137 0.000 1.019 87 A HN 0.485 nan 8.150 nan 0.000 0.490 88 I N 2.211 122.687 120.570 -0.157 0.000 2.493 88 I HA 0.466 4.636 4.170 0.001 0.000 0.298 88 I C -0.331 175.703 176.117 -0.138 0.000 0.998 88 I CA -0.630 60.590 61.300 -0.135 0.000 1.137 88 I CB 1.246 39.189 38.000 -0.095 0.000 1.310 88 I HN 0.260 nan 8.210 nan 0.000 0.445 89 V N 5.927 125.762 119.914 -0.131 0.000 2.531 89 V HA 0.557 4.677 4.120 0.001 0.000 0.301 89 V C -0.416 175.689 176.094 0.018 0.000 1.034 89 V CA -0.757 61.485 62.300 -0.097 0.000 0.865 89 V CB 2.762 34.462 31.823 -0.205 0.000 0.995 89 V HN 0.548 nan 8.190 nan 0.000 0.424 90 V N 5.126 125.060 119.914 0.032 0.000 2.789 90 V HA 0.932 5.052 4.120 0.001 0.000 0.311 90 V C -0.266 175.871 176.094 0.071 0.000 1.073 90 V CA 0.116 62.452 62.300 0.060 0.000 0.921 90 V CB 2.647 34.472 31.823 0.003 0.000 1.009 90 V HN 1.074 nan 8.190 nan 0.000 0.426 91 T N 2.822 117.436 114.554 0.100 0.000 2.906 91 T HA 0.596 4.946 4.350 0.001 0.000 0.295 91 T C -0.789 173.800 174.700 -0.184 0.000 1.075 91 T CA -0.655 61.449 62.100 0.008 0.000 1.005 91 T CB 1.943 70.897 68.868 0.143 0.000 1.136 91 T HN 0.827 nan 8.240 nan 0.000 0.498 92 Q N 0.450 120.028 119.800 -0.371 0.000 2.235 92 Q HA 0.445 4.786 4.340 0.001 0.000 0.256 92 Q C -1.064 174.561 176.000 -0.625 0.000 0.951 92 Q CA -0.779 54.837 55.803 -0.312 0.000 0.890 92 Q CB 0.848 29.488 28.738 -0.162 0.000 1.279 92 Q HN 0.765 nan 8.270 nan 0.000 0.444 93 H N 1.035 120.208 119.070 0.171 0.000 2.961 93 H HA 0.203 4.759 4.556 0.001 0.000 0.371 93 H C 0.221 175.659 175.328 0.183 0.000 1.190 93 H CA -0.210 55.944 56.048 0.176 0.000 1.138 93 H CB 2.076 31.980 29.762 0.236 0.000 1.816 93 H HN 0.919 nan 8.280 nan 0.000 0.551 94 G N 0.841 109.777 108.800 0.227 0.000 2.453 94 G HA2 -0.027 3.933 3.960 0.001 0.000 0.215 94 G HA3 -0.027 3.933 3.960 0.001 0.000 0.215 94 G C 0.503 175.527 174.900 0.206 0.000 1.147 94 G CA 0.297 45.499 45.100 0.171 0.000 0.802 94 G HN 0.251 nan 8.290 nan 0.000 0.535 95 R N -1.095 119.480 120.500 0.125 0.000 2.774 95 R HA 0.420 4.760 4.340 0.001 0.000 0.272 95 R C -1.650 174.418 176.300 -0.388 0.000 1.000 95 R CA -0.812 55.265 56.100 -0.038 0.000 0.906 95 R CB 1.563 31.802 30.300 -0.102 0.000 1.227 95 R HN -0.088 nan 8.270 nan 0.000 0.468 96 V N 2.733 122.171 119.914 -0.794 0.000 2.304 96 V HA 0.370 4.491 4.120 0.001 0.000 0.262 96 V C -0.347 175.201 176.094 -0.910 0.000 1.061 96 V CA 0.272 61.765 62.300 -1.345 0.000 0.872 96 V CB 0.408 30.987 31.823 -2.073 0.000 1.077 96 V HN 0.936 nan 8.190 nan 0.000 0.480 97 T N 1.572 115.664 114.554 -0.769 0.000 2.864 97 T HA 0.367 4.718 4.350 0.001 0.000 0.289 97 T C 1.013 175.395 174.700 -0.531 0.000 1.082 97 T CA 0.062 61.841 62.100 -0.535 0.000 1.009 97 T CB 1.653 70.307 68.868 -0.356 0.000 1.234 97 T HN 0.231 nan 8.240 nan 0.000 0.526 98 S N -0.217 115.249 115.700 -0.390 0.000 2.382 98 S HA -0.089 4.382 4.470 0.001 0.000 0.228 98 S C 2.068 176.442 174.600 -0.376 0.000 1.027 98 S CA 1.219 59.216 58.200 -0.339 0.000 0.991 98 S CB -0.537 62.543 63.200 -0.199 0.000 0.823 98 S HN 0.549 nan 8.310 nan 0.000 0.469 99 V N 1.694 121.383 119.914 -0.374 0.000 2.453 99 V HA -0.119 4.001 4.120 0.001 0.000 0.247 99 V C 2.543 178.249 176.094 -0.647 0.000 1.048 99 V CA 1.486 63.487 62.300 -0.499 0.000 1.049 99 V CB -1.065 30.518 31.823 -0.400 0.000 0.672 99 V HN 0.525 nan 8.190 nan 0.000 0.457 100 A N 0.048 122.575 122.820 -0.489 0.000 1.972 100 A HA -0.082 4.239 4.320 0.001 0.000 0.219 100 A C 2.407 179.682 177.584 -0.516 0.000 1.169 100 A CA 1.920 53.669 52.037 -0.480 0.000 0.635 100 A CB -0.604 18.116 19.000 -0.466 0.000 0.810 100 A HN 0.546 nan 8.150 nan 0.000 0.446 101 A N -0.569 121.966 122.820 -0.474 0.000 1.898 101 A HA -0.187 4.134 4.320 0.001 0.000 0.216 101 A C 2.112 179.224 177.584 -0.787 0.000 1.181 101 A CA 1.610 53.270 52.037 -0.628 0.000 0.620 101 A CB -0.541 18.058 19.000 -0.668 0.000 0.819 101 A HN 0.633 nan 8.150 nan 0.000 0.442 102 Q N -1.201 118.168 119.800 -0.719 0.000 2.119 102 Q HA -0.163 4.178 4.340 0.001 0.000 0.201 102 Q C 2.007 177.704 176.000 -0.505 0.000 0.972 102 Q CA 1.426 56.620 55.803 -1.016 0.000 0.847 102 Q CB -0.259 27.771 28.738 -1.181 0.000 0.903 102 Q HN 0.753 nan 8.270 nan 0.000 0.433 103 H N -0.889 118.023 119.070 -0.263 0.000 2.389 103 H HA -0.118 4.439 4.556 0.001 0.000 0.299 103 H C 1.942 177.287 175.328 0.029 0.000 1.081 103 H CA 1.705 57.736 56.048 -0.028 0.000 1.345 103 H CB -0.426 29.382 29.762 0.078 0.000 1.393 103 H HN 0.410 nan 8.280 nan 0.000 0.520 104 H N 0.011 119.069 119.070 -0.020 0.000 2.293 104 H HA -0.154 4.403 4.556 0.001 0.000 0.300 104 H C 1.780 177.116 175.328 0.014 0.000 1.082 104 H CA 1.782 57.804 56.048 -0.044 0.000 1.308 104 H CB -0.361 29.197 29.762 -0.339 0.000 1.375 104 H HN 0.192 nan 8.280 nan 0.000 0.495 105 W N 0.864 122.051 121.300 -0.188 0.000 2.374 105 W HA -0.035 4.625 4.660 0.001 0.000 0.288 105 W C 2.724 179.246 176.519 0.004 0.000 1.218 105 W CA 1.323 58.602 57.345 -0.111 0.000 1.245 105 W CB -1.200 28.262 29.460 0.003 0.000 1.126 105 W HN 0.454 nan 8.180 nan 0.000 0.545 106 A N 0.313 123.304 122.820 0.284 0.000 1.877 106 A HA -0.203 4.117 4.320 0.001 0.000 0.216 106 A C 2.061 179.733 177.584 0.146 0.000 1.186 106 A CA 2.695 54.921 52.037 0.314 0.000 0.620 106 A CB -1.171 18.077 19.000 0.414 0.000 0.822 106 A HN 0.211 nan 8.150 nan 0.000 0.443 107 T N 0.219 114.819 114.554 0.076 0.000 2.777 107 T HA 0.018 4.368 4.350 0.001 0.000 0.266 107 T C 2.215 176.889 174.700 -0.044 0.000 1.040 107 T CA 1.540 63.648 62.100 0.013 0.000 1.141 107 T CB -0.442 68.413 68.868 -0.022 0.000 0.868 107 T HN 0.591 nan 8.240 nan 0.000 0.444 108 A N 1.018 123.755 122.820 -0.138 0.000 1.933 108 A HA 0.015 4.335 4.320 0.001 0.000 0.218 108 A C 2.268 179.883 177.584 0.052 0.000 1.175 108 A CA 1.057 52.971 52.037 -0.204 0.000 0.628 108 A CB -0.767 17.959 19.000 -0.457 0.000 0.814 108 A HN 0.520 nan 8.150 nan 0.000 0.444 109 I N -0.290 120.397 120.570 0.195 0.000 2.286 109 I HA -0.287 3.884 4.170 0.001 0.000 0.248 109 I C 2.907 179.080 176.117 0.093 0.000 1.115 109 I CA 1.026 62.420 61.300 0.156 0.000 1.392 109 I CB -0.233 37.642 38.000 -0.209 0.000 1.065 109 I HN 0.368 nan 8.210 nan 0.000 0.418 110 A N -0.021 122.841 122.820 0.071 0.000 1.969 110 A HA -0.108 4.212 4.320 0.001 0.000 0.218 110 A C 2.379 180.001 177.584 0.063 0.000 1.169 110 A CA 1.487 53.569 52.037 0.076 0.000 0.635 110 A CB -0.624 18.420 19.000 0.074 0.000 0.810 110 A HN 0.252 nan 8.150 nan 0.000 0.445 111 V N -0.808 119.130 119.914 0.041 0.000 2.446 111 V HA -0.018 4.102 4.120 0.001 0.000 0.244 111 V C 2.057 178.177 176.094 0.043 0.000 1.039 111 V CA 1.578 63.893 62.300 0.024 0.000 1.045 111 V CB -0.272 31.538 31.823 -0.022 0.000 0.681 111 V HN 0.530 nan 8.190 nan 0.000 0.459 112 L N -0.742 120.527 121.223 0.077 0.000 2.731 112 L HA 0.569 4.910 4.340 0.001 0.000 0.240 112 L C 0.938 177.934 176.870 0.209 0.000 1.120 112 L CA 0.562 55.483 54.840 0.134 0.000 0.913 112 L CB 0.293 42.444 42.059 0.154 0.000 1.213 112 L HN 0.492 nan 8.230 nan 0.000 0.515 113 G N 1.064 109.980 108.800 0.193 0.000 2.655 113 G HA2 -0.206 3.754 3.960 0.001 0.000 0.680 113 G HA3 -0.206 3.754 3.960 0.001 0.000 0.680 113 G C -0.721 174.249 174.900 0.115 0.000 1.302 113 G CA -0.810 44.370 45.100 0.134 0.000 0.872 113 G HN 0.143 nan 8.290 nan 0.000 0.540 114 R N 1.182 121.674 120.500 -0.013 0.000 2.340 114 R HA 0.540 4.881 4.340 0.001 0.000 0.300 114 R C -1.447 174.641 176.300 -0.354 0.000 1.069 114 R CA -0.971 55.010 56.100 -0.198 0.000 0.984 114 R CB 0.654 30.917 30.300 -0.061 0.000 1.003 114 R HN 0.529 nan 8.270 nan 0.000 0.459 115 P HA 0.181 nan 4.420 nan 0.000 0.279 115 P C -0.594 176.423 177.300 -0.471 0.000 1.276 115 P CA -0.503 62.124 63.100 -0.788 0.000 0.801 115 P CB 0.998 31.682 31.700 -1.693 0.000 1.127 116 K N -0.715 119.483 120.400 -0.336 0.000 2.137 116 K HA 0.309 4.629 4.320 0.001 0.000 0.202 116 K C 0.948 177.415 176.600 -0.222 0.000 1.052 116 K CA 0.801 56.960 56.287 -0.214 0.000 0.961 116 K CB -0.308 32.112 32.500 -0.134 0.000 0.741 116 K HN 0.635 nan 8.250 nan 0.000 0.452 117 A N 0.437 123.102 122.820 -0.258 0.000 2.594 117 A HA 0.747 5.067 4.320 0.001 0.000 0.291 117 A C -1.385 176.074 177.584 -0.207 0.000 1.105 117 A CA -0.681 51.242 52.037 -0.189 0.000 0.694 117 A CB 1.358 20.300 19.000 -0.096 0.000 1.291 117 A HN 0.064 nan 8.150 nan 0.000 0.410 118 I N 1.063 121.562 120.570 -0.117 0.000 2.534 118 I HA 0.363 4.533 4.170 0.001 0.000 0.288 118 I C -0.550 175.630 176.117 0.104 0.000 1.077 118 I CA -0.779 60.499 61.300 -0.036 0.000 1.051 118 I CB 2.154 40.013 38.000 -0.235 0.000 1.234 118 I HN 0.496 nan 8.210 nan 0.000 0.425 119 K N 5.225 125.686 120.400 0.102 0.000 2.185 119 K HA 0.640 4.960 4.320 0.001 0.000 0.269 119 K C -0.680 175.952 176.600 0.054 0.000 0.987 119 K CA -0.074 56.256 56.287 0.071 0.000 0.865 119 K CB 1.632 34.158 32.500 0.043 0.000 1.090 119 K HN 0.835 nan 8.250 nan 0.000 0.450 120 T N -0.239 114.331 114.554 0.026 0.000 2.838 120 T HA 0.436 4.786 4.350 0.001 0.000 0.292 120 T C -0.141 174.546 174.700 -0.021 0.000 1.113 120 T CA -0.811 61.205 62.100 -0.140 0.000 1.008 120 T CB 1.294 69.828 68.868 -0.556 0.000 1.259 120 T HN 0.527 nan 8.240 nan 0.000 0.520 121 D N 0.227 120.643 120.400 0.027 0.000 2.453 121 D HA 0.226 4.867 4.640 0.001 0.000 0.282 121 D C 0.103 176.523 176.300 0.199 0.000 1.222 121 D CA -0.767 53.305 54.000 0.119 0.000 1.079 121 D CB -0.227 40.662 40.800 0.149 0.000 1.128 121 D HN 0.613 nan 8.370 nan 0.000 0.568 122 N N -1.596 117.209 118.700 0.175 0.000 2.295 122 N HA 0.306 5.046 4.740 0.001 0.000 0.221 122 N C 0.299 175.922 175.510 0.187 0.000 1.129 122 N CA -0.237 52.919 53.050 0.177 0.000 0.836 122 N CB 0.666 39.213 38.487 0.100 0.000 1.040 122 N HN 0.518 nan 8.380 nan 0.000 0.494 123 G N 0.048 109.005 108.800 0.262 0.000 2.562 123 G HA2 -0.056 3.904 3.960 0.001 0.000 0.233 123 G HA3 -0.056 3.904 3.960 0.001 0.000 0.233 123 G C 1.085 176.006 174.900 0.034 0.000 1.266 123 G CA -0.107 45.050 45.100 0.095 0.000 0.852 123 G HN 0.320 nan 8.290 nan 0.000 0.581 124 S N -0.639 115.007 115.700 -0.089 0.000 2.453 124 S HA -0.196 4.274 4.470 0.001 0.000 0.231 124 S C 2.304 176.807 174.600 -0.162 0.000 1.005 124 S CA 1.282 59.430 58.200 -0.087 0.000 0.949 124 S CB -0.840 62.296 63.200 -0.107 0.000 0.774 124 S HN 1.074 nan 8.310 nan 0.000 0.510 125 C N -0.555 118.523 119.300 -0.370 0.000 2.456 125 C HA 0.309 4.769 4.460 0.001 0.000 0.279 125 C C 1.870 176.634 174.990 -0.377 0.000 1.427 125 C CA -0.377 58.339 59.018 -0.504 0.000 1.778 125 C CB -2.020 25.208 27.740 -0.853 0.000 1.842 125 C HN 0.452 nan 8.230 nan 0.000 0.531 126 F N 2.062 122.017 119.950 0.007 0.000 2.678 126 F HA 0.158 4.685 4.527 0.001 0.000 0.291 126 F C 2.429 178.357 175.800 0.214 0.000 1.123 126 F CA 1.187 59.271 58.000 0.139 0.000 1.395 126 F CB -0.671 38.475 39.000 0.243 0.000 1.121 126 F HN 0.322 nan 8.300 nan 0.000 0.592 127 T N -2.671 112.073 114.554 0.316 0.000 3.092 127 T HA 0.193 4.543 4.350 0.001 0.000 0.258 127 T C 0.776 175.567 174.700 0.153 0.000 1.031 127 T CA 0.059 62.316 62.100 0.261 0.000 0.925 127 T CB -0.745 68.244 68.868 0.202 0.000 1.036 127 T HN 0.067 nan 8.240 nan 0.000 0.544 128 S N 0.753 116.512 115.700 0.099 0.000 2.617 128 S HA 0.332 4.802 4.470 0.001 0.000 0.259 128 S C 1.273 175.926 174.600 0.089 0.000 1.301 128 S CA -0.837 57.397 58.200 0.058 0.000 0.984 128 S CB 1.402 64.604 63.200 0.003 0.000 0.954 128 S HN 0.263 nan 8.310 nan 0.000 0.572 129 K N 0.366 120.807 120.400 0.069 0.000 2.009 129 K HA -0.145 4.175 4.320 0.001 0.000 0.210 129 K C 2.526 179.187 176.600 0.102 0.000 1.049 129 K CA 1.617 57.951 56.287 0.079 0.000 0.929 129 K CB -0.727 31.806 32.500 0.054 0.000 0.714 129 K HN 0.671 nan 8.250 nan 0.000 0.440 130 S N -0.167 115.585 115.700 0.087 0.000 2.365 130 S HA -0.166 4.304 4.470 0.001 0.000 0.225 130 S C 1.860 176.567 174.600 0.179 0.000 1.039 130 S CA 2.279 60.544 58.200 0.109 0.000 1.033 130 S CB -0.436 62.795 63.200 0.051 0.000 0.887 130 S HN 0.412 nan 8.310 nan 0.000 0.447 131 T N 2.421 117.071 114.554 0.159 0.000 2.857 131 T HA 0.065 4.415 4.350 0.001 0.000 0.266 131 T C 2.025 176.905 174.700 0.301 0.000 1.048 131 T CA 0.768 63.017 62.100 0.250 0.000 1.139 131 T CB -0.169 68.825 68.868 0.209 0.000 0.874 131 T HN 0.332 nan 8.240 nan 0.000 0.455 132 R N 1.185 121.822 120.500 0.229 0.000 2.092 132 R HA -0.021 4.320 4.340 0.001 0.000 0.231 132 R C 2.383 178.801 176.300 0.198 0.000 1.119 132 R CA 1.148 57.376 56.100 0.212 0.000 0.970 132 R CB -0.434 29.973 30.300 0.179 0.000 0.864 132 R HN 0.418 nan 8.270 nan 0.000 0.440 133 E N 0.188 120.503 120.200 0.192 0.000 2.150 133 E HA -0.186 4.165 4.350 0.001 0.000 0.193 133 E C 1.729 178.456 176.600 0.212 0.000 0.985 133 E CA 0.975 57.471 56.400 0.160 0.000 0.814 133 E CB -0.337 29.441 29.700 0.132 0.000 0.752 133 E HN 0.353 nan 8.360 nan 0.000 0.466 134 W N 0.473 121.856 121.300 0.138 0.000 2.355 134 W HA -0.075 4.585 4.660 0.000 0.000 0.309 134 W C 1.720 178.396 176.519 0.263 0.000 1.206 134 W CA 1.687 59.160 57.345 0.214 0.000 1.284 134 W CB -0.188 29.425 29.460 0.254 0.000 1.145 134 W HN 0.107 nan 8.180 nan 0.000 0.502 135 L N 0.117 121.597 121.223 0.428 0.000 2.093 135 L HA -0.134 4.207 4.340 0.001 0.000 0.208 135 L C 2.643 179.562 176.870 0.081 0.000 1.085 135 L CA 1.240 56.206 54.840 0.210 0.000 0.755 135 L CB -1.203 40.917 42.059 0.101 0.000 0.904 135 L HN 0.063 nan 8.230 nan 0.000 0.435 136 A N -0.093 122.774 122.820 0.077 0.000 2.015 136 A HA -0.206 4.114 4.320 0.001 0.000 0.219 136 A C 2.432 179.989 177.584 -0.045 0.000 1.163 136 A CA 1.323 53.372 52.037 0.020 0.000 0.646 136 A CB -0.516 18.500 19.000 0.028 0.000 0.806 136 A HN 0.347 nan 8.150 nan 0.000 0.448 137 R N -1.698 118.741 120.500 -0.102 0.000 2.115 137 R HA -0.154 4.187 4.340 0.001 0.000 0.230 137 R C 1.537 177.610 176.300 -0.379 0.000 1.111 137 R CA 1.473 57.425 56.100 -0.246 0.000 0.976 137 R CB -0.267 29.834 30.300 -0.332 0.000 0.870 137 R HN 0.653 nan 8.270 nan 0.000 0.445 138 W N 0.021 121.113 121.300 -0.345 0.000 2.905 138 W HA 0.251 4.911 4.660 0.000 0.000 0.251 138 W C 1.025 177.410 176.519 -0.224 0.000 1.305 138 W CA 0.908 58.054 57.345 -0.331 0.000 1.465 138 W CB 0.328 29.513 29.460 -0.460 0.000 1.122 138 W HN 0.388 nan 8.180 nan 0.000 0.659 139 G N 1.354 110.152 108.800 -0.003 0.000 2.225 139 G HA2 -0.311 3.650 3.960 0.001 0.000 0.264 139 G HA3 -0.311 3.650 3.960 0.001 0.000 0.264 139 G C -0.296 174.583 174.900 -0.035 0.000 1.060 139 G CA -0.307 44.778 45.100 -0.025 0.000 0.833 139 G HN 0.200 nan 8.290 nan 0.000 0.498 140 I N 0.983 121.526 120.570 -0.044 0.000 2.354 140 I HA 0.594 4.764 4.170 0.001 0.000 0.292 140 I C 0.914 176.977 176.117 -0.091 0.000 0.989 140 I CA -0.567 60.657 61.300 -0.127 0.000 1.188 140 I CB 1.683 39.542 38.000 -0.236 0.000 1.342 140 I HN 0.339 nan 8.210 nan 0.000 0.457 141 A N 6.460 129.229 122.820 -0.085 0.000 2.386 141 A HA 0.278 4.599 4.320 0.001 0.000 0.248 141 A C -0.507 177.084 177.584 0.012 0.000 1.082 141 A CA 0.090 52.108 52.037 -0.030 0.000 0.789 141 A CB 0.205 19.180 19.000 -0.042 0.000 1.025 141 A HN 0.870 nan 8.150 nan 0.000 0.490 142 H N 0.138 119.165 119.070 -0.073 0.000 2.759 142 H HA 0.574 5.130 4.556 0.001 0.000 0.354 142 H C -1.224 174.088 175.328 -0.027 0.000 1.074 142 H CA -0.048 55.961 56.048 -0.065 0.000 1.226 142 H CB 1.812 31.557 29.762 -0.028 0.000 1.648 142 H HN 0.774 nan 8.280 nan 0.000 0.529 143 T N 1.786 116.165 114.554 -0.291 0.000 2.903 143 T HA 0.204 4.554 4.350 0.001 0.000 0.299 143 T C 0.490 174.977 174.700 -0.354 0.000 1.093 143 T CA -0.167 61.739 62.100 -0.323 0.000 1.002 143 T CB 1.407 70.200 68.868 -0.126 0.000 1.127 143 T HN 0.718 nan 8.240 nan 0.000 0.488 144 T N 0.166 114.565 114.554 -0.259 0.000 3.174 144 T HA 0.571 4.921 4.350 0.001 0.000 0.269 144 T C 1.317 175.981 174.700 -0.060 0.000 1.017 144 T CA 0.458 62.483 62.100 -0.125 0.000 0.899 144 T CB -0.454 68.367 68.868 -0.078 0.000 1.077 144 T HN 1.518 nan 8.240 nan 0.000 0.552 145 G N 2.354 111.116 108.800 -0.063 0.000 2.552 145 G HA2 -0.190 3.770 3.960 0.001 0.000 0.265 145 G HA3 -0.190 3.770 3.960 0.001 0.000 0.265 145 G C -0.429 174.456 174.900 -0.025 0.000 1.234 145 G CA -0.100 44.980 45.100 -0.033 0.000 0.944 145 G HN 0.586 nan 8.290 nan 0.000 0.568 146 I N 3.587 124.150 120.570 -0.012 0.000 2.612 146 I HA 0.438 4.608 4.170 0.001 0.000 0.295 146 I C -1.574 174.543 176.117 -0.000 0.000 1.011 146 I CA -2.066 59.230 61.300 -0.006 0.000 1.326 146 I CB 1.463 39.462 38.000 -0.002 0.000 1.427 146 I HN 0.344 nan 8.210 nan 0.000 0.537 147 P HA 0.240 nan 4.420 nan 0.000 0.274 147 P C 0.397 177.703 177.300 0.009 0.000 1.470 147 P CA -0.080 63.025 63.100 0.007 0.000 1.001 147 P CB 0.664 32.368 31.700 0.006 0.000 1.332 148 G N 3.859 112.667 108.800 0.013 0.000 2.143 148 G HA2 -0.251 3.710 3.960 0.001 0.000 0.175 148 G HA3 -0.251 3.710 3.960 0.001 0.000 0.175 148 G C 1.002 175.910 174.900 0.012 0.000 1.004 148 G CA 0.039 45.147 45.100 0.013 0.000 0.671 148 G HN 0.556 nan 8.290 nan 0.000 0.512 149 N N 0.668 119.375 118.700 0.012 0.000 2.405 149 N HA -0.149 4.591 4.740 0.001 0.000 0.189 149 N C 1.356 176.874 175.510 0.013 0.000 1.021 149 N CA 1.424 54.480 53.050 0.010 0.000 0.891 149 N CB -0.209 38.283 38.487 0.009 0.000 0.955 149 N HN 0.713 nan 8.380 nan 0.000 0.443 150 S N 0.113 115.823 115.700 0.017 0.000 3.614 150 S HA -0.257 4.214 4.470 0.001 0.000 0.360 150 S C -0.530 174.082 174.600 0.021 0.000 1.023 150 S CA 1.250 59.462 58.200 0.019 0.000 1.114 150 S CB -1.430 61.780 63.200 0.016 0.000 0.907 150 S HN 0.805 nan 8.310 nan 0.000 0.470 151 Q N -1.985 117.829 119.800 0.024 0.000 2.486 151 Q HA -0.101 4.239 4.340 0.001 0.000 0.277 151 Q C 0.402 176.415 176.000 0.022 0.000 1.324 151 Q CA 1.278 57.097 55.803 0.026 0.000 0.738 151 Q CB -1.284 27.473 28.738 0.031 0.000 0.849 151 Q HN 0.864 nan 8.270 nan 0.000 0.311 152 G N 3.533 112.345 108.800 0.020 0.000 3.591 152 G HA2 0.313 4.274 3.960 0.001 0.000 0.282 152 G HA3 0.313 4.274 3.960 0.001 0.000 0.282 152 G C 0.108 175.021 174.900 0.022 0.000 1.238 152 G CA 0.346 45.456 45.100 0.017 0.000 0.993 152 G HN 0.563 nan 8.290 nan 0.000 0.542 153 Q N -1.232 118.584 119.800 0.026 0.000 2.903 153 Q HA 0.573 4.914 4.340 0.001 0.000 0.342 153 Q C 0.624 176.643 176.000 0.032 0.000 0.808 153 Q CA -0.399 55.423 55.803 0.031 0.000 1.004 153 Q CB 0.999 29.757 28.738 0.034 0.000 1.470 153 Q HN 0.053 nan 8.270 nan 0.000 0.387 154 A N 0.884 123.720 122.820 0.027 0.000 2.169 154 A HA 0.073 4.393 4.320 0.001 0.000 0.212 154 A C 1.840 179.438 177.584 0.024 0.000 1.153 154 A CA 0.494 52.546 52.037 0.025 0.000 0.756 154 A CB -0.226 18.787 19.000 0.021 0.000 0.813 154 A HN 0.602 nan 8.150 nan 0.000 0.471 155 M N -1.207 118.408 119.600 0.025 0.000 2.067 155 M HA -0.122 4.358 4.480 0.001 0.000 0.260 155 M C 2.142 178.453 176.300 0.019 0.000 1.069 155 M CA 1.689 57.002 55.300 0.021 0.000 1.117 155 M CB -0.396 32.218 32.600 0.024 0.000 1.334 155 M HN 0.299 nan 8.290 nan 0.000 0.407 156 V N 0.094 120.023 119.914 0.023 0.000 2.626 156 V HA -0.225 3.895 4.120 0.001 0.000 0.252 156 V C 1.835 177.944 176.094 0.025 0.000 1.067 156 V CA 1.949 64.261 62.300 0.020 0.000 1.081 156 V CB -0.347 31.492 31.823 0.026 0.000 0.686 156 V HN 0.468 nan 8.190 nan 0.000 0.468 157 E N -0.167 120.051 120.200 0.030 0.000 2.072 157 E HA -0.229 4.121 4.350 0.001 0.000 0.191 157 E C 2.423 179.038 176.600 0.025 0.000 0.985 157 E CA 1.335 57.755 56.400 0.034 0.000 0.801 157 E CB -0.165 29.556 29.700 0.035 0.000 0.750 157 E HN 0.551 nan 8.360 nan 0.000 0.452 158 R N 0.015 120.527 120.500 0.020 0.000 2.075 158 R HA -0.073 4.267 4.340 0.001 0.000 0.232 158 R C 2.154 178.461 176.300 0.012 0.000 1.126 158 R CA 1.182 57.291 56.100 0.015 0.000 0.963 158 R CB -0.183 30.125 30.300 0.013 0.000 0.858 158 R HN 0.145 nan 8.270 nan 0.000 0.435 159 A N 0.954 123.779 122.820 0.009 0.000 1.933 159 A HA -0.196 4.124 4.320 0.001 0.000 0.218 159 A C 1.686 179.272 177.584 0.003 0.000 1.175 159 A CA 1.819 53.856 52.037 0.002 0.000 0.628 159 A CB -0.716 18.280 19.000 -0.008 0.000 0.814 159 A HN 0.593 nan 8.150 nan 0.000 0.444 160 N N -1.111 117.596 118.700 0.011 0.000 2.120 160 N HA -0.143 4.597 4.740 0.001 0.000 0.188 160 N C 2.061 177.578 175.510 0.013 0.000 1.024 160 N CA 0.912 53.972 53.050 0.016 0.000 0.852 160 N CB -0.128 38.379 38.487 0.033 0.000 1.003 160 N HN 0.203 nan 8.380 nan 0.000 0.424 161 R N 1.423 121.932 120.500 0.014 0.000 2.073 161 R HA 0.040 4.381 4.340 0.001 0.000 0.229 161 R C 2.065 178.370 176.300 0.008 0.000 1.120 161 R CA 0.828 56.934 56.100 0.010 0.000 0.967 161 R CB -0.742 29.565 30.300 0.011 0.000 0.862 161 R HN 0.303 nan 8.270 nan 0.000 0.436 162 L N 0.505 121.733 121.223 0.008 0.000 2.046 162 L HA -0.226 4.115 4.340 0.001 0.000 0.208 162 L C 2.448 179.323 176.870 0.009 0.000 1.077 162 L CA 0.852 55.697 54.840 0.008 0.000 0.747 162 L CB -0.556 41.508 42.059 0.009 0.000 0.896 162 L HN 0.153 nan 8.230 nan 0.000 0.432 163 L N 0.147 121.374 121.223 0.006 0.000 2.017 163 L HA -0.213 4.127 4.340 0.001 0.000 0.208 163 L C 2.494 179.368 176.870 0.007 0.000 1.073 163 L CA 1.874 56.717 54.840 0.005 0.000 0.745 163 L CB -0.484 41.575 42.059 -0.000 0.000 0.894 163 L HN 0.071 nan 8.230 nan 0.000 0.432 164 K N -0.777 119.625 120.400 0.004 0.000 2.097 164 K HA -0.202 4.119 4.320 0.001 0.000 0.206 164 K C 1.845 178.448 176.600 0.006 0.000 1.049 164 K CA 1.525 57.813 56.287 0.001 0.000 0.933 164 K CB -0.231 32.267 32.500 -0.004 0.000 0.717 164 K HN 0.388 nan 8.250 nan 0.000 0.442 165 D N 0.787 121.191 120.400 0.008 0.000 2.144 165 D HA -0.160 4.480 4.640 0.001 0.000 0.200 165 D C 1.818 178.128 176.300 0.016 0.000 0.978 165 D CA 1.156 55.162 54.000 0.010 0.000 0.833 165 D CB 0.154 40.959 40.800 0.009 0.000 0.961 165 D HN -0.097 nan 8.370 nan 0.000 0.470 166 K N 0.247 120.658 120.400 0.019 0.000 2.097 166 K HA 0.002 4.323 4.320 0.001 0.000 0.205 166 K C 1.949 178.569 176.600 0.035 0.000 1.050 166 K CA 0.932 57.236 56.287 0.028 0.000 0.938 166 K CB -0.450 32.067 32.500 0.028 0.000 0.718 166 K HN 0.250 nan 8.250 nan 0.000 0.442 167 I N 0.115 120.702 120.570 0.030 0.000 2.202 167 I HA -0.246 3.924 4.170 0.001 0.000 0.242 167 I C 2.638 178.779 176.117 0.041 0.000 1.091 167 I CA 1.233 62.554 61.300 0.035 0.000 1.368 167 I CB -0.237 37.775 38.000 0.020 0.000 1.058 167 I HN 0.213 nan 8.210 nan 0.000 0.410 168 R N 0.651 121.169 120.500 0.029 0.000 2.083 168 R HA -0.160 4.180 4.340 0.001 0.000 0.237 168 R C 2.281 178.602 176.300 0.035 0.000 1.137 168 R CA 1.655 57.773 56.100 0.031 0.000 0.951 168 R CB -0.203 30.108 30.300 0.018 0.000 0.851 168 R HN 0.148 nan 8.270 nan 0.000 0.434 169 V N 1.273 121.205 119.914 0.030 0.000 2.343 169 V HA -0.235 3.886 4.120 0.001 0.000 0.247 169 V C 2.326 178.439 176.094 0.032 0.000 1.051 169 V CA 1.644 63.960 62.300 0.026 0.000 1.036 169 V CB -0.321 31.516 31.823 0.023 0.000 0.654 169 V HN 0.343 nan 8.190 nan 0.000 0.451 170 L N -0.139 121.112 121.223 0.047 0.000 2.056 170 L HA -0.107 4.233 4.340 0.001 0.000 0.207 170 L C 2.706 179.617 176.870 0.068 0.000 1.078 170 L CA 1.510 56.383 54.840 0.056 0.000 0.749 170 L CB -0.786 41.316 42.059 0.073 0.000 0.901 170 L HN 0.349 nan 8.230 nan 0.000 0.433 171 A N -0.090 122.791 122.820 0.101 0.000 1.873 171 A HA -0.195 4.126 4.320 0.001 0.000 0.215 171 A C 2.167 179.807 177.584 0.094 0.000 1.186 171 A CA 1.441 53.593 52.037 0.191 0.000 0.616 171 A CB -0.413 18.704 19.000 0.195 0.000 0.823 171 A HN 0.403 nan 8.150 nan 0.000 0.442 172 E N -0.657 119.574 120.200 0.052 0.000 2.153 172 E HA -0.118 4.233 4.350 0.001 0.000 0.194 172 E C 2.046 178.616 176.600 -0.050 0.000 0.988 172 E CA 0.677 57.078 56.400 0.002 0.000 0.811 172 E CB -0.333 29.373 29.700 0.010 0.000 0.746 172 E HN 0.625 nan 8.360 nan 0.000 0.466 173 G N 1.140 109.919 108.800 -0.035 0.000 2.448 173 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 173 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 173 G C 1.058 175.888 174.900 -0.117 0.000 1.127 173 G CA 0.757 45.824 45.100 -0.054 0.000 0.766 173 G HN 0.139 nan 8.290 nan 0.000 0.552 174 D N 0.062 120.349 120.400 -0.188 0.000 2.328 174 D HA 0.206 4.846 4.640 0.001 0.000 0.221 174 D C 1.885 177.769 176.300 -0.694 0.000 1.072 174 D CA 0.777 54.544 54.000 -0.388 0.000 0.850 174 D CB 0.107 40.675 40.800 -0.387 0.000 0.922 174 D HN 0.373 nan 8.370 nan 0.000 0.516 175 G N 0.827 109.357 108.800 -0.450 0.000 2.141 175 G HA2 -0.262 3.698 3.960 0.001 0.000 0.242 175 G HA3 -0.262 3.698 3.960 0.001 0.000 0.242 175 G C -0.083 174.646 174.900 -0.286 0.000 0.982 175 G CA -0.506 44.380 45.100 -0.355 0.000 0.662 175 G HN 0.196 nan 8.290 nan 0.000 0.527 176 F N 1.028 120.976 119.950 -0.004 0.000 2.303 176 F HA 0.594 5.122 4.527 0.001 0.000 0.368 176 F C 1.466 177.262 175.800 -0.007 0.000 1.105 176 F CA -1.380 56.616 58.000 -0.006 0.000 1.153 176 F CB 1.074 40.070 39.000 -0.006 0.000 1.362 176 F HN -0.078 nan 8.300 nan 0.000 0.511 177 M N 0.839 120.522 119.600 0.138 0.000 2.506 177 M HA 0.055 4.535 4.480 0.001 0.000 0.260 177 M C 1.172 177.511 176.300 0.066 0.000 1.104 177 M CA 0.912 56.257 55.300 0.076 0.000 1.112 177 M CB -0.451 32.175 32.600 0.042 0.000 1.401 177 M HN 0.320 nan 8.290 nan 0.000 0.473 178 K N 0.112 120.556 120.400 0.073 0.000 4.055 178 K HA 0.342 4.662 4.320 0.001 0.000 0.274 178 K C 0.465 177.076 176.600 0.018 0.000 0.996 178 K CA -0.581 55.726 56.287 0.034 0.000 1.764 178 K CB -0.134 32.380 32.500 0.023 0.000 3.206 178 K HN 0.010 nan 8.250 nan 0.000 0.889 179 R N 1.272 121.764 120.500 -0.013 0.000 2.543 179 R HA 0.214 4.554 4.340 0.001 0.000 0.277 179 R C -0.207 176.028 176.300 -0.109 0.000 1.074 179 R CA -0.103 55.965 56.100 -0.054 0.000 1.076 179 R CB 0.093 30.355 30.300 -0.062 0.000 0.993 179 R HN 0.273 nan 8.270 nan 0.000 0.459 180 I N 6.867 127.335 120.570 -0.170 0.000 2.441 180 I HA 0.171 4.341 4.170 0.001 0.000 0.287 180 I C -1.832 174.048 176.117 -0.396 0.000 1.049 180 I CA -2.191 58.870 61.300 -0.399 0.000 1.381 180 I CB 1.266 39.094 38.000 -0.287 0.000 1.409 180 I HN 0.482 nan 8.210 nan 0.000 0.523 181 P HA -0.023 nan 4.420 nan 0.000 0.262 181 P C 0.695 177.850 177.300 -0.241 0.000 1.182 181 P CA 0.236 63.135 63.100 -0.336 0.000 0.761 181 P CB 0.362 31.848 31.700 -0.357 0.000 0.795 182 T N 1.112 115.579 114.554 -0.146 0.000 2.721 182 T HA -0.187 4.163 4.350 0.001 0.000 0.268 182 T C 1.655 176.300 174.700 -0.091 0.000 1.038 182 T CA 2.311 64.349 62.100 -0.104 0.000 1.145 182 T CB -0.600 68.226 68.868 -0.070 0.000 0.858 182 T HN 0.583 nan 8.240 nan 0.000 0.459 183 S N 0.658 116.307 115.700 -0.084 0.000 2.461 183 S HA 0.067 4.537 4.470 0.001 0.000 0.228 183 S C 1.711 176.278 174.600 -0.055 0.000 1.005 183 S CA 0.330 58.497 58.200 -0.056 0.000 0.942 183 S CB -0.060 63.117 63.200 -0.037 0.000 0.776 183 S HN 0.249 nan 8.310 nan 0.000 0.514 184 K N 1.357 121.700 120.400 -0.094 0.000 2.393 184 K HA 0.253 4.573 4.320 0.001 0.000 0.193 184 K C 1.962 178.522 176.600 -0.066 0.000 1.026 184 K CA 0.267 56.515 56.287 -0.065 0.000 1.064 184 K CB -0.252 32.157 32.500 -0.151 0.000 0.833 184 K HN 0.537 nan 8.250 nan 0.000 0.521 185 Q N -0.021 119.725 119.800 -0.091 0.000 2.050 185 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 185 Q C 2.097 178.076 176.000 -0.035 0.000 0.980 185 Q CA 1.735 57.495 55.803 -0.071 0.000 0.840 185 Q CB -0.326 28.365 28.738 -0.079 0.000 0.898 185 Q HN 0.398 nan 8.270 nan 0.000 0.424 186 G N 0.956 109.737 108.800 -0.032 0.000 2.446 186 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 186 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 186 G C 1.134 176.031 174.900 -0.005 0.000 1.168 186 G CA 0.845 45.933 45.100 -0.021 0.000 0.771 186 G HN 0.312 nan 8.290 nan 0.000 0.551 187 E N -0.404 119.797 120.200 0.001 0.000 2.106 187 E HA 0.007 4.357 4.350 0.001 0.000 0.192 187 E C 2.466 179.082 176.600 0.028 0.000 0.984 187 E CA 0.325 56.732 56.400 0.011 0.000 0.806 187 E CB -0.108 29.600 29.700 0.014 0.000 0.750 187 E HN 0.394 nan 8.360 nan 0.000 0.458 188 L N 0.715 121.959 121.223 0.035 0.000 2.056 188 L HA -0.165 4.176 4.340 0.001 0.000 0.207 188 L C 2.341 179.238 176.870 0.045 0.000 1.078 188 L CA 0.611 55.483 54.840 0.055 0.000 0.749 188 L CB -0.045 42.056 42.059 0.070 0.000 0.901 188 L HN 0.163 nan 8.230 nan 0.000 0.433 189 L N -0.272 120.966 121.223 0.023 0.000 2.083 189 L HA -0.115 4.225 4.340 0.001 0.000 0.209 189 L C 2.507 179.398 176.870 0.034 0.000 1.083 189 L CA 1.993 56.845 54.840 0.020 0.000 0.752 189 L CB -0.758 41.300 42.059 -0.002 0.000 0.899 189 L HN 0.233 nan 8.230 nan 0.000 0.433 190 A N -0.865 121.975 122.820 0.033 0.000 1.969 190 A HA -0.232 4.088 4.320 0.001 0.000 0.218 190 A C 2.446 180.085 177.584 0.092 0.000 1.169 190 A CA 1.782 53.848 52.037 0.049 0.000 0.635 190 A CB -0.547 18.470 19.000 0.028 0.000 0.810 190 A HN 0.480 nan 8.150 nan 0.000 0.445 191 K N -0.349 120.104 120.400 0.089 0.000 2.097 191 K HA -0.013 4.307 4.320 0.001 0.000 0.205 191 K C 2.108 178.819 176.600 0.185 0.000 1.050 191 K CA 1.001 57.376 56.287 0.146 0.000 0.938 191 K CB -0.259 32.304 32.500 0.105 0.000 0.718 191 K HN 0.373 nan 8.250 nan 0.000 0.442 192 A N 1.275 124.161 122.820 0.111 0.000 1.930 192 A HA -0.167 4.153 4.320 0.001 0.000 0.217 192 A C 2.086 179.708 177.584 0.063 0.000 1.175 192 A CA 1.472 53.558 52.037 0.081 0.000 0.627 192 A CB -0.446 18.584 19.000 0.049 0.000 0.815 192 A HN 0.468 nan 8.150 nan 0.000 0.443 193 M N -1.649 117.991 119.600 0.068 0.000 2.117 193 M HA -0.147 4.333 4.480 0.001 0.000 0.262 193 M C 2.133 178.454 176.300 0.035 0.000 1.065 193 M CA 2.234 57.554 55.300 0.033 0.000 1.114 193 M CB -0.340 32.284 32.600 0.040 0.000 1.361 193 M HN 0.569 nan 8.290 nan 0.000 0.408 194 Y N 0.911 121.230 120.300 0.032 0.000 2.097 194 Y HA -0.225 4.326 4.550 0.000 0.000 0.282 194 Y C 2.167 178.096 175.900 0.049 0.000 1.152 194 Y CA 2.117 60.285 58.100 0.115 0.000 1.136 194 Y CB -0.945 37.577 38.460 0.104 0.000 0.975 194 Y HN 0.288 nan 8.280 nan 0.000 0.498 195 A N 0.594 123.265 122.820 -0.247 0.000 1.933 195 A HA -0.123 4.197 4.320 0.001 0.000 0.218 195 A C 2.262 179.745 177.584 -0.169 0.000 1.175 195 A CA 1.849 53.709 52.037 -0.295 0.000 0.628 195 A CB -1.087 17.910 19.000 -0.005 0.000 0.814 195 A HN 0.591 nan 8.150 nan 0.000 0.444 196 L N -0.874 120.272 121.223 -0.128 0.000 2.418 196 L HA -0.010 4.330 4.340 0.001 0.000 0.218 196 L C 1.754 178.473 176.870 -0.250 0.000 1.125 196 L CA 0.518 55.307 54.840 -0.085 0.000 0.835 196 L CB -0.336 41.690 42.059 -0.054 0.000 0.953 196 L HN 0.354 nan 8.230 nan 0.000 0.454 197 N N -2.040 116.369 118.700 -0.485 0.000 2.454 197 N HA 0.065 4.805 4.740 0.001 0.000 0.177 197 N C 0.319 175.122 175.510 -1.178 0.000 1.049 197 N CA 0.535 53.131 53.050 -0.757 0.000 0.887 197 N CB 0.558 38.523 38.487 -0.870 0.000 1.095 197 N HN 0.233 nan 8.380 nan 0.000 0.446 198 H N -0.516 118.011 119.070 -0.905 0.000 2.538 198 H HA 0.355 4.912 4.556 0.001 0.000 0.353 198 H C -0.599 174.144 175.328 -0.975 0.000 1.109 198 H CA -0.382 55.144 56.048 -0.869 0.000 1.192 198 H CB 1.134 30.672 29.762 -0.372 0.000 1.555 198 H HN -0.129 nan 8.280 nan 0.000 0.518 199 F N 0.000 119.965 119.950 0.026 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 58.000 58.000 0.000 0.000 1.383 199 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574