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 2uyp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIIETQRAP GAIGPYVQGV DLGSMVFTSG QIPVXPQTGE IPADVQDQAR DATA SEQUENCE LSLENVKAIV VAAGLSVGDI IKMTVFITDL NDFATINEVY KQFFDEHQAT DATA SEQUENCE YPTRSCVQVA RLPKDVKLEI EAIAVRS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.618 176.600 0.030 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.514 32.500 0.023 0.000 1.064 3 K N 6.372 126.795 120.400 0.038 0.000 2.413 3 K HA 0.432 4.749 4.320 -0.004 0.000 0.257 3 K C -0.461 176.164 176.600 0.041 0.000 0.946 3 K CA -0.611 55.697 56.287 0.034 0.000 0.823 3 K CB 0.765 33.284 32.500 0.032 0.000 1.109 3 K HN 0.595 nan 8.250 nan 0.000 0.427 4 I N 4.537 125.129 120.570 0.036 0.000 2.648 4 I HA 0.207 4.375 4.170 -0.004 0.000 0.284 4 I C 0.513 176.655 176.117 0.041 0.000 1.153 4 I CA -0.036 61.288 61.300 0.040 0.000 1.426 4 I CB 0.601 38.619 38.000 0.030 0.000 1.381 4 I HN 0.586 nan 8.210 nan 0.000 0.571 5 I N 6.275 126.875 120.570 0.051 0.000 2.336 5 I HA 0.269 4.436 4.170 -0.004 0.000 0.292 5 I C -0.026 176.116 176.117 0.043 0.000 0.991 5 I CA -0.129 61.199 61.300 0.046 0.000 1.227 5 I CB 1.219 39.251 38.000 0.054 0.000 1.366 5 I HN 0.574 nan 8.210 nan 0.000 0.466 6 E N 4.442 124.661 120.200 0.032 0.000 2.241 6 E HA 0.528 4.875 4.350 -0.004 0.000 0.263 6 E C -1.248 175.366 176.600 0.023 0.000 0.882 6 E CA -0.443 55.972 56.400 0.026 0.000 0.769 6 E CB 1.844 31.553 29.700 0.016 0.000 1.185 6 E HN 0.534 nan 8.360 nan 0.000 0.415 7 T N 1.971 116.539 114.554 0.025 0.000 2.923 7 T HA 0.427 4.775 4.350 -0.004 0.000 0.311 7 T C 0.120 174.832 174.700 0.020 0.000 1.183 7 T CA 0.382 62.495 62.100 0.021 0.000 1.020 7 T CB 1.614 70.496 68.868 0.023 0.000 1.165 7 T HN 0.460 nan 8.240 nan 0.000 0.482 8 Q N 1.937 121.747 119.800 0.016 0.000 2.392 8 Q HA 0.209 4.547 4.340 -0.004 0.000 0.203 8 Q C 1.771 177.781 176.000 0.017 0.000 0.917 8 Q CA 0.649 56.461 55.803 0.015 0.000 0.939 8 Q CB -0.335 28.409 28.738 0.011 0.000 1.063 8 Q HN 0.793 nan 8.270 nan 0.000 0.516 9 R N -0.070 120.441 120.500 0.019 0.000 2.313 9 R HA 0.458 4.795 4.340 -0.004 0.000 0.199 9 R C 0.525 176.840 176.300 0.024 0.000 0.958 9 R CA 0.544 56.656 56.100 0.020 0.000 1.047 9 R CB 0.365 30.677 30.300 0.020 0.000 0.955 9 R HN 0.464 nan 8.270 nan 0.000 0.481 10 A N 1.650 124.487 122.820 0.027 0.000 2.423 10 A HA 0.578 4.896 4.320 -0.004 0.000 0.304 10 A C -2.615 174.991 177.584 0.037 0.000 1.104 10 A CA -2.094 49.963 52.037 0.033 0.000 0.757 10 A CB 1.209 20.233 19.000 0.040 0.000 1.313 10 A HN -0.162 nan 8.150 nan 0.000 0.423 11 P HA 0.247 nan 4.420 nan 0.000 0.271 11 P C 0.411 177.744 177.300 0.054 0.000 1.216 11 P CA 0.386 63.514 63.100 0.047 0.000 0.776 11 P CB 0.495 32.228 31.700 0.054 0.000 0.881 12 G N 2.323 111.140 108.800 0.028 0.000 2.432 12 G HA2 0.344 4.301 3.960 -0.004 0.000 0.239 12 G HA3 0.344 4.301 3.960 -0.004 0.000 0.239 12 G C 0.144 175.037 174.900 -0.011 0.000 1.291 12 G CA -0.151 44.950 45.100 0.001 0.000 0.863 12 G HN 0.681 nan 8.290 nan 0.000 0.560 13 A N 1.638 124.399 122.820 -0.099 0.000 2.567 13 A HA 0.222 4.539 4.320 -0.004 0.000 0.240 13 A C 1.319 178.754 177.584 -0.248 0.000 1.053 13 A CA 0.309 52.141 52.037 -0.341 0.000 0.755 13 A CB -0.187 18.288 19.000 -0.874 0.000 0.978 13 A HN 1.287 nan 8.150 nan 0.000 0.507 14 I N 0.436 120.969 120.570 -0.062 0.000 3.806 14 I HA 0.546 4.713 4.170 -0.004 0.000 0.321 14 I C 0.689 176.803 176.117 -0.005 0.000 1.315 14 I CA 0.349 61.654 61.300 0.008 0.000 1.148 14 I CB -0.406 37.649 38.000 0.091 0.000 1.028 14 I HN 0.604 nan 8.210 nan 0.000 0.415 15 G N 1.435 110.116 108.800 -0.198 0.000 2.489 15 G HA2 0.376 4.333 3.960 -0.004 0.000 0.305 15 G HA3 0.376 4.333 3.960 -0.004 0.000 0.305 15 G C -3.099 171.634 174.900 -0.280 0.000 1.311 15 G CA -0.651 44.400 45.100 -0.083 0.000 0.813 15 G HN -0.106 nan 8.290 nan 0.000 0.480 16 P HA 0.285 nan 4.420 nan 0.000 0.237 16 P C -1.423 175.916 177.300 0.065 0.000 1.788 16 P CA 0.217 63.298 63.100 -0.032 0.000 1.061 16 P CB -0.968 30.746 31.700 0.023 0.000 1.967 17 Y N -0.234 120.067 120.300 0.002 0.000 2.670 17 Y HA 0.665 5.213 4.550 -0.005 0.000 0.334 17 Y C -0.798 175.109 175.900 0.011 0.000 1.185 17 Y CA -1.838 56.265 58.100 0.006 0.000 1.053 17 Y CB 0.714 39.179 38.460 0.009 0.000 1.298 17 Y HN -0.016 nan 8.280 nan 0.000 0.459 18 V N -0.717 119.318 119.914 0.202 0.000 2.881 18 V HA 0.481 4.598 4.120 -0.004 0.000 0.316 18 V C 0.451 176.693 176.094 0.246 0.000 1.070 18 V CA -0.835 61.542 62.300 0.129 0.000 0.976 18 V CB 1.809 33.679 31.823 0.078 0.000 1.038 18 V HN 1.013 nan 8.190 nan 0.000 0.446 19 Q N 1.898 121.802 119.800 0.174 0.000 2.172 19 Q HA 0.330 4.668 4.340 -0.004 0.000 0.200 19 Q C 0.922 177.006 176.000 0.139 0.000 0.964 19 Q CA 1.368 57.278 55.803 0.178 0.000 0.855 19 Q CB 0.143 28.954 28.738 0.122 0.000 0.918 19 Q HN 1.064 nan 8.270 nan 0.000 0.444 20 G N -0.840 108.032 108.800 0.120 0.000 2.698 20 G HA2 0.514 4.471 3.960 -0.004 0.000 0.293 20 G HA3 0.514 4.471 3.960 -0.004 0.000 0.293 20 G C -1.810 173.157 174.900 0.112 0.000 1.437 20 G CA -0.530 44.641 45.100 0.118 0.000 0.852 20 G HN -0.073 nan 8.290 nan 0.000 0.499 21 V N 0.945 120.942 119.914 0.138 0.000 2.638 21 V HA 0.531 4.648 4.120 -0.004 0.000 0.306 21 V C -1.315 174.867 176.094 0.146 0.000 1.052 21 V CA -0.745 61.629 62.300 0.124 0.000 0.885 21 V CB 2.027 33.913 31.823 0.106 0.000 0.999 21 V HN 0.780 nan 8.190 nan 0.000 0.424 22 D N 3.916 124.378 120.400 0.104 0.000 2.381 22 D HA 0.411 5.049 4.640 -0.004 0.000 0.235 22 D C 0.298 176.651 176.300 0.089 0.000 1.068 22 D CA -0.290 53.765 54.000 0.092 0.000 0.832 22 D CB 1.789 42.625 40.800 0.061 0.000 1.101 22 D HN 0.446 nan 8.370 nan 0.000 0.515 23 L N 3.040 124.328 121.223 0.108 0.000 2.653 23 L HA 0.319 4.656 4.340 -0.004 0.000 0.231 23 L C 1.766 178.676 176.870 0.067 0.000 1.153 23 L CA 0.140 55.037 54.840 0.096 0.000 0.933 23 L CB -0.071 42.072 42.059 0.141 0.000 1.175 23 L HN 0.734 nan 8.230 nan 0.000 0.473 24 G N 0.167 109.000 108.800 0.054 0.000 3.757 24 G HA2 -0.407 3.550 3.960 -0.004 0.000 0.215 24 G HA3 -0.407 3.550 3.960 -0.004 0.000 0.215 24 G C 1.144 176.064 174.900 0.034 0.000 1.411 24 G CA 0.714 45.837 45.100 0.038 0.000 0.896 24 G HN 0.264 nan 8.290 nan 0.000 0.581 25 S N 0.289 116.014 115.700 0.041 0.000 2.388 25 S HA 0.444 4.912 4.470 -0.004 0.000 0.223 25 S C 1.115 175.729 174.600 0.024 0.000 1.034 25 S CA 1.613 59.833 58.200 0.033 0.000 0.963 25 S CB -0.219 63.007 63.200 0.043 0.000 0.827 25 S HN 0.503 nan 8.310 nan 0.000 0.481 26 M N 0.968 120.593 119.600 0.042 0.000 2.572 26 M HA 0.495 4.972 4.480 -0.004 0.000 0.299 26 M C -1.647 174.669 176.300 0.026 0.000 1.205 26 M CA -0.649 54.649 55.300 -0.004 0.000 0.876 26 M CB 2.474 35.077 32.600 0.004 0.000 1.728 26 M HN -0.201 nan 8.290 nan 0.000 0.458 27 V N 2.044 121.920 119.914 -0.063 0.000 2.540 27 V HA 0.547 4.664 4.120 -0.004 0.000 0.302 27 V C -1.249 174.768 176.094 -0.128 0.000 1.035 27 V CA -0.518 61.784 62.300 0.003 0.000 0.873 27 V CB 1.882 33.709 31.823 0.006 0.000 0.992 27 V HN 0.590 nan 8.190 nan 0.000 0.428 28 F N 2.410 122.382 119.950 0.037 0.000 2.436 28 F HA 0.599 5.124 4.527 -0.005 0.000 0.340 28 F C 0.765 176.592 175.800 0.044 0.000 1.113 28 F CA -0.469 57.556 58.000 0.041 0.000 1.022 28 F CB 2.120 41.144 39.000 0.039 0.000 1.128 28 F HN 0.540 nan 8.300 nan 0.000 0.466 29 T N -0.283 114.378 114.554 0.177 0.000 2.929 29 T HA 0.525 4.872 4.350 -0.004 0.000 0.284 29 T C 0.283 175.066 174.700 0.138 0.000 1.014 29 T CA -0.789 61.391 62.100 0.133 0.000 1.051 29 T CB 1.247 70.163 68.868 0.081 0.000 1.028 29 T HN 0.456 nan 8.240 nan 0.000 0.485 30 S N 0.794 116.553 115.700 0.099 0.000 2.587 30 S HA 0.444 4.912 4.470 -0.004 0.000 0.260 30 S C 1.031 175.640 174.600 0.016 0.000 1.353 30 S CA -0.206 58.007 58.200 0.021 0.000 0.995 30 S CB -0.029 63.142 63.200 -0.048 0.000 0.912 30 S HN 1.088 nan 8.310 nan 0.000 0.568 31 G N 1.428 110.209 108.800 -0.032 0.000 2.356 31 G HA2 0.275 4.233 3.960 -0.004 0.000 0.273 31 G HA3 0.275 4.233 3.960 -0.004 0.000 0.273 31 G C -0.488 174.408 174.900 -0.007 0.000 1.213 31 G CA -0.434 44.681 45.100 0.025 0.000 0.955 31 G HN 0.425 nan 8.290 nan 0.000 0.454 32 Q N 1.471 121.290 119.800 0.031 0.000 2.294 32 Q HA 0.306 4.644 4.340 -0.004 0.000 0.257 32 Q C 0.676 176.692 176.000 0.027 0.000 0.955 32 Q CA -0.222 55.595 55.803 0.023 0.000 0.936 32 Q CB 1.697 30.443 28.738 0.013 0.000 1.188 32 Q HN 0.729 nan 8.270 nan 0.000 0.420 33 I N -0.155 120.429 120.570 0.023 0.000 2.676 33 I HA 0.529 4.697 4.170 -0.004 0.000 0.309 33 I C -1.992 174.137 176.117 0.020 0.000 0.990 33 I CA -2.814 58.501 61.300 0.025 0.000 1.168 33 I CB 1.834 39.847 38.000 0.022 0.000 1.343 33 I HN 0.240 nan 8.210 nan 0.000 0.482 34 P HA 0.137 nan 4.420 nan 0.000 0.231 34 P C -0.112 177.198 177.300 0.017 0.000 1.756 34 P CA 0.134 63.241 63.100 0.011 0.000 0.990 34 P CB 0.039 31.746 31.700 0.011 0.000 1.973 38 Q N 1.206 121.015 119.800 0.014 0.000 2.049 38 Q HA 0.000 4.338 4.340 -0.004 0.000 0.198 38 Q C 2.046 178.052 176.000 0.011 0.000 0.971 38 Q CA 2.611 58.421 55.803 0.012 0.000 0.833 38 Q CB -0.689 28.056 28.738 0.011 0.000 0.896 38 Q HN 0.702 nan 8.270 nan 0.000 0.434 39 T N -5.658 108.902 114.554 0.012 0.000 2.990 39 T HA 0.358 4.705 4.350 -0.004 0.000 0.249 39 T C 1.428 176.135 174.700 0.011 0.000 1.039 39 T CA 0.687 62.793 62.100 0.011 0.000 1.036 39 T CB 0.559 69.433 68.868 0.010 0.000 0.994 39 T HN 0.349 nan 8.240 nan 0.000 0.489 40 G N 0.776 109.584 108.800 0.014 0.000 2.176 40 G HA2 -0.095 3.862 3.960 -0.004 0.000 0.253 40 G HA3 -0.095 3.862 3.960 -0.004 0.000 0.253 40 G C 0.123 175.032 174.900 0.016 0.000 0.979 40 G CA 0.658 45.768 45.100 0.016 0.000 0.641 40 G HN 1.152 nan 8.290 nan 0.000 0.530 41 E N -0.003 120.205 120.200 0.014 0.000 2.383 41 E HA 0.664 5.012 4.350 -0.004 0.000 0.264 41 E C 0.229 176.838 176.600 0.015 0.000 1.050 41 E CA 0.242 56.650 56.400 0.013 0.000 0.896 41 E CB 0.647 30.354 29.700 0.012 0.000 0.982 41 E HN 0.816 nan 8.360 nan 0.000 0.424 42 I N 3.651 124.229 120.570 0.014 0.000 2.328 42 I HA 0.296 4.464 4.170 -0.004 0.000 0.287 42 I C -1.929 174.196 176.117 0.013 0.000 1.012 42 I CA -1.862 59.447 61.300 0.015 0.000 1.195 42 I CB 1.843 39.852 38.000 0.016 0.000 1.350 42 I HN 0.510 nan 8.210 nan 0.000 0.464 43 P HA 0.117 nan 4.420 nan 0.000 0.269 43 P C 0.304 177.612 177.300 0.013 0.000 1.215 43 P CA -0.242 62.865 63.100 0.013 0.000 0.780 43 P CB 1.197 32.905 31.700 0.012 0.000 0.898 44 A N 1.858 124.686 122.820 0.013 0.000 1.874 44 A HA -0.017 4.300 4.320 -0.004 0.000 0.214 44 A C 0.583 178.176 177.584 0.015 0.000 1.189 44 A CA 0.952 52.997 52.037 0.013 0.000 0.615 44 A CB -0.770 18.237 19.000 0.012 0.000 0.830 44 A HN 0.532 nan 8.150 nan 0.000 0.443 45 D N -0.690 119.718 120.400 0.014 0.000 2.382 45 D HA 0.239 4.877 4.640 -0.004 0.000 0.245 45 D C 1.080 177.390 176.300 0.018 0.000 1.120 45 D CA -0.030 53.980 54.000 0.016 0.000 0.890 45 D CB 1.586 42.395 40.800 0.015 0.000 1.201 45 D HN -0.076 nan 8.370 nan 0.000 0.433 46 V N 2.661 122.588 119.914 0.021 0.000 2.490 46 V HA -0.297 3.820 4.120 -0.004 0.000 0.250 46 V C 2.336 178.443 176.094 0.022 0.000 1.061 46 V CA 2.868 65.183 62.300 0.025 0.000 1.064 46 V CB -0.503 31.338 31.823 0.031 0.000 0.670 46 V HN 0.675 nan 8.190 nan 0.000 0.461 47 Q N -0.792 119.019 119.800 0.019 0.000 2.020 47 Q HA -0.297 4.040 4.340 -0.004 0.000 0.202 47 Q C 1.958 177.968 176.000 0.016 0.000 0.982 47 Q CA 2.132 57.946 55.803 0.018 0.000 0.838 47 Q CB -0.967 27.782 28.738 0.018 0.000 0.899 47 Q HN 0.769 nan 8.270 nan 0.000 0.423 48 D N 0.153 120.562 120.400 0.015 0.000 2.117 48 D HA -0.153 4.484 4.640 -0.004 0.000 0.197 48 D C 2.098 178.403 176.300 0.008 0.000 0.987 48 D CA 1.525 55.533 54.000 0.012 0.000 0.829 48 D CB -0.196 40.612 40.800 0.013 0.000 0.961 48 D HN 0.693 nan 8.370 nan 0.000 0.460 49 Q N 0.320 120.126 119.800 0.011 0.000 2.050 49 Q HA -0.084 4.253 4.340 -0.004 0.000 0.202 49 Q C 2.268 178.269 176.000 0.002 0.000 0.980 49 Q CA 1.342 57.151 55.803 0.010 0.000 0.840 49 Q CB -0.137 28.613 28.738 0.019 0.000 0.898 49 Q HN 0.219 nan 8.270 nan 0.000 0.424 50 A N 1.408 124.232 122.820 0.007 0.000 1.858 50 A HA -0.253 4.064 4.320 -0.004 0.000 0.216 50 A C 2.084 179.639 177.584 -0.049 0.000 1.190 50 A CA 1.797 53.834 52.037 0.000 0.000 0.617 50 A CB -0.566 18.448 19.000 0.024 0.000 0.827 50 A HN 0.183 nan 8.150 nan 0.000 0.443 51 R N -0.654 119.826 120.500 -0.033 0.000 2.103 51 R HA -0.160 4.178 4.340 -0.004 0.000 0.242 51 R C 1.884 178.134 176.300 -0.083 0.000 1.142 51 R CA 1.911 57.981 56.100 -0.050 0.000 0.960 51 R CB -0.818 29.485 30.300 0.006 0.000 0.858 51 R HN 0.429 nan 8.270 nan 0.000 0.439 52 L N 0.019 121.213 121.223 -0.048 0.000 2.093 52 L HA -0.009 4.328 4.340 -0.004 0.000 0.208 52 L C 1.912 178.744 176.870 -0.065 0.000 1.085 52 L CA 1.836 56.652 54.840 -0.040 0.000 0.755 52 L CB -0.691 41.361 42.059 -0.011 0.000 0.904 52 L HN 0.182 nan 8.230 nan 0.000 0.435 53 S N -0.447 115.209 115.700 -0.073 0.000 2.368 53 S HA -0.146 4.321 4.470 -0.004 0.000 0.225 53 S C 1.933 176.430 174.600 -0.171 0.000 1.030 53 S CA 1.572 59.725 58.200 -0.080 0.000 0.999 53 S CB -0.411 62.763 63.200 -0.045 0.000 0.844 53 S HN 0.442 nan 8.310 nan 0.000 0.459 54 L N 1.347 122.372 121.223 -0.331 0.000 2.093 54 L HA -0.086 4.251 4.340 -0.004 0.000 0.208 54 L C 2.590 179.130 176.870 -0.551 0.000 1.085 54 L CA 0.938 55.342 54.840 -0.727 0.000 0.755 54 L CB -0.477 40.757 42.059 -1.374 0.000 0.904 54 L HN 0.195 nan 8.230 nan 0.000 0.435 55 E N 0.024 120.078 120.200 -0.244 0.000 2.106 55 E HA -0.158 4.189 4.350 -0.004 0.000 0.192 55 E C 1.896 178.487 176.600 -0.015 0.000 0.984 55 E CA 0.830 57.218 56.400 -0.020 0.000 0.806 55 E CB -0.367 29.350 29.700 0.029 0.000 0.750 55 E HN 0.466 nan 8.360 nan 0.000 0.458 56 N N 0.580 119.255 118.700 -0.042 0.000 2.120 56 N HA -0.107 4.630 4.740 -0.004 0.000 0.188 56 N C 2.033 177.535 175.510 -0.012 0.000 1.024 56 N CA 0.737 53.779 53.050 -0.013 0.000 0.852 56 N CB -0.382 38.099 38.487 -0.009 0.000 1.003 56 N HN -0.007 nan 8.380 nan 0.000 0.424 57 V N 1.704 121.589 119.914 -0.049 0.000 2.261 57 V HA -0.230 3.887 4.120 -0.004 0.000 0.246 57 V C 2.466 178.559 176.094 -0.002 0.000 1.047 57 V CA 1.577 63.859 62.300 -0.030 0.000 1.015 57 V CB -0.529 31.251 31.823 -0.072 0.000 0.642 57 V HN 0.358 nan 8.190 nan 0.000 0.446 58 K N 0.298 120.709 120.400 0.018 0.000 2.077 58 K HA -0.299 4.018 4.320 -0.004 0.000 0.213 58 K C 2.151 178.758 176.600 0.012 0.000 1.051 58 K CA 2.091 58.401 56.287 0.038 0.000 0.929 58 K CB -0.427 32.140 32.500 0.112 0.000 0.715 58 K HN 0.434 nan 8.250 nan 0.000 0.451 59 A N 1.025 123.857 122.820 0.020 0.000 1.908 59 A HA -0.146 4.171 4.320 -0.004 0.000 0.218 59 A C 2.114 179.710 177.584 0.020 0.000 1.181 59 A CA 1.726 53.775 52.037 0.020 0.000 0.627 59 A CB -0.509 18.506 19.000 0.024 0.000 0.818 59 A HN 0.396 nan 8.150 nan 0.000 0.445 60 I N -0.705 119.880 120.570 0.024 0.000 2.353 60 I HA -0.152 4.015 4.170 -0.004 0.000 0.248 60 I C 2.205 178.337 176.117 0.025 0.000 1.119 60 I CA 0.748 62.067 61.300 0.032 0.000 1.417 60 I CB -0.136 37.892 38.000 0.046 0.000 1.078 60 I HN 0.136 nan 8.210 nan 0.000 0.421 61 V N 0.152 120.076 119.914 0.015 0.000 2.453 61 V HA -0.172 3.946 4.120 -0.004 0.000 0.247 61 V C 2.386 178.479 176.094 -0.002 0.000 1.048 61 V CA 1.199 63.502 62.300 0.006 0.000 1.049 61 V CB -0.159 31.662 31.823 -0.003 0.000 0.672 61 V HN 0.224 nan 8.190 nan 0.000 0.457 62 V N 0.513 120.423 119.914 -0.007 0.000 2.358 62 V HA -0.214 3.903 4.120 -0.004 0.000 0.246 62 V C 2.697 178.793 176.094 0.003 0.000 1.047 62 V CA 1.901 64.197 62.300 -0.007 0.000 1.035 62 V CB -1.048 30.769 31.823 -0.009 0.000 0.658 62 V HN 0.551 nan 8.190 nan 0.000 0.452 63 A N 0.027 122.854 122.820 0.011 0.000 2.019 63 A HA -0.026 4.292 4.320 -0.004 0.000 0.219 63 A C 2.287 179.881 177.584 0.017 0.000 1.164 63 A CA 1.676 53.721 52.037 0.015 0.000 0.644 63 A CB -0.559 18.453 19.000 0.020 0.000 0.805 63 A HN 0.575 nan 8.150 nan 0.000 0.449 64 A N -1.822 121.009 122.820 0.018 0.000 2.209 64 A HA 0.375 4.692 4.320 -0.004 0.000 0.212 64 A C 1.807 179.399 177.584 0.013 0.000 1.158 64 A CA 1.361 53.409 52.037 0.020 0.000 0.742 64 A CB -0.825 18.189 19.000 0.024 0.000 0.790 64 A HN 1.858 nan 8.150 nan 0.000 0.472 65 G N -2.127 106.677 108.800 0.008 0.000 2.159 65 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.227 65 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.227 65 G C 0.095 174.994 174.900 -0.001 0.000 0.986 65 G CA 0.288 45.390 45.100 0.004 0.000 0.651 65 G HN 0.375 nan 8.290 nan 0.000 0.523 66 L N 0.065 121.285 121.223 -0.004 0.000 2.391 66 L HA 0.884 5.221 4.340 -0.004 0.000 0.266 66 L C 0.992 177.849 176.870 -0.021 0.000 1.035 66 L CA -0.284 54.550 54.840 -0.010 0.000 0.877 66 L CB 1.787 43.841 42.059 -0.008 0.000 1.504 66 L HN 0.482 nan 8.230 nan 0.000 0.503 67 S N -1.940 113.742 115.700 -0.030 0.000 2.732 67 S HA 0.346 4.814 4.470 -0.004 0.000 0.293 67 S C 0.394 174.948 174.600 -0.077 0.000 1.159 67 S CA -0.712 57.454 58.200 -0.058 0.000 0.847 67 S CB 1.414 64.586 63.200 -0.047 0.000 1.169 67 S HN 0.188 nan 8.310 nan 0.000 0.501 68 V N 1.269 121.078 119.914 -0.174 0.000 2.392 68 V HA -0.021 4.096 4.120 -0.004 0.000 0.249 68 V C 2.544 178.632 176.094 -0.011 0.000 1.059 68 V CA 2.493 64.667 62.300 -0.210 0.000 1.051 68 V CB -1.356 30.058 31.823 -0.682 0.000 0.658 68 V HN 1.060 nan 8.190 nan 0.000 0.455 69 G N -0.935 107.860 108.800 -0.009 0.000 2.708 69 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.210 69 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.210 69 G C 0.980 175.900 174.900 0.034 0.000 1.141 69 G CA 0.518 45.646 45.100 0.047 0.000 0.788 69 G HN 0.511 nan 8.290 nan 0.000 0.531 70 D N 0.158 120.571 120.400 0.022 0.000 2.349 70 D HA 0.079 4.717 4.640 -0.004 0.000 0.215 70 D C 0.987 177.299 176.300 0.019 0.000 1.016 70 D CA -0.076 53.931 54.000 0.011 0.000 0.870 70 D CB 0.596 41.393 40.800 -0.005 0.000 0.917 70 D HN 0.292 nan 8.370 nan 0.000 0.524 71 I N 1.651 122.262 120.570 0.069 0.000 2.471 71 I HA -0.003 4.164 4.170 -0.004 0.000 0.286 71 I C 1.515 177.664 176.117 0.053 0.000 1.079 71 I CA -0.083 61.267 61.300 0.084 0.000 1.398 71 I CB 0.978 39.102 38.000 0.206 0.000 1.403 71 I HN -0.131 nan 8.210 nan 0.000 0.530 72 I N 2.386 122.958 120.570 0.004 0.000 4.139 72 I HA 0.375 4.542 4.170 -0.004 0.000 0.320 72 I C 0.380 176.488 176.117 -0.015 0.000 1.290 72 I CA 0.375 61.666 61.300 -0.015 0.000 1.253 72 I CB 0.119 38.100 38.000 -0.033 0.000 1.122 72 I HN 0.243 nan 8.210 nan 0.000 0.421 73 K N 1.987 122.381 120.400 -0.010 0.000 2.513 73 K HA 0.619 4.937 4.320 -0.004 0.000 0.251 73 K C -1.736 174.884 176.600 0.034 0.000 0.939 73 K CA -0.469 55.818 56.287 0.000 0.000 0.793 73 K CB 2.347 34.835 32.500 -0.021 0.000 1.241 73 K HN 0.109 nan 8.250 nan 0.000 0.431 74 M N 1.999 121.635 119.600 0.061 0.000 2.464 74 M HA 0.350 4.828 4.480 -0.004 0.000 0.308 74 M C -0.570 175.735 176.300 0.008 0.000 1.127 74 M CA -0.859 54.492 55.300 0.085 0.000 0.913 74 M CB 2.444 35.172 32.600 0.214 0.000 1.689 74 M HN 0.364 nan 8.290 nan 0.000 0.445 75 T N 2.179 116.698 114.554 -0.059 0.000 2.779 75 T HA 0.525 4.872 4.350 -0.004 0.000 0.280 75 T C -0.404 174.092 174.700 -0.340 0.000 0.987 75 T CA -0.563 61.376 62.100 -0.269 0.000 0.966 75 T CB 1.343 69.975 68.868 -0.393 0.000 0.933 75 T HN 0.404 nan 8.240 nan 0.000 0.442 76 V N 4.756 124.468 119.914 -0.338 0.000 2.293 76 V HA 0.409 4.526 4.120 -0.004 0.000 0.275 76 V C -0.732 175.210 176.094 -0.253 0.000 1.021 76 V CA -0.896 61.300 62.300 -0.173 0.000 0.815 76 V CB -0.236 31.584 31.823 -0.005 0.000 1.025 76 V HN 0.769 nan 8.190 nan 0.000 0.448 77 F N 6.048 126.018 119.950 0.033 0.000 2.411 77 F HA 0.667 5.192 4.527 -0.002 0.000 0.350 77 F C 0.410 176.221 175.800 0.019 0.000 1.114 77 F CA -0.588 57.420 58.000 0.013 0.000 1.135 77 F CB 0.906 39.909 39.000 0.004 0.000 1.120 77 F HN 0.456 nan 8.300 nan 0.000 0.495 78 I N -0.761 119.910 120.570 0.168 0.000 3.002 78 I HA 0.571 4.739 4.170 -0.004 0.000 0.310 78 I C 0.526 176.689 176.117 0.077 0.000 1.087 78 I CA -0.776 60.590 61.300 0.109 0.000 1.017 78 I CB 2.520 40.577 38.000 0.094 0.000 1.226 78 I HN 0.543 nan 8.210 nan 0.000 0.443 79 T N -2.187 112.402 114.554 0.058 0.000 3.044 79 T HA 0.220 4.568 4.350 -0.004 0.000 0.250 79 T C 0.073 174.788 174.700 0.025 0.000 1.081 79 T CA 0.307 62.429 62.100 0.037 0.000 1.040 79 T CB -0.259 68.627 68.868 0.031 0.000 0.962 79 T HN 0.706 nan 8.240 nan 0.000 0.506 80 D N -0.155 120.263 120.400 0.030 0.000 2.591 80 D HA 0.295 4.932 4.640 -0.004 0.000 0.222 80 D C 0.614 176.932 176.300 0.029 0.000 1.360 80 D CA -0.551 53.462 54.000 0.022 0.000 0.967 80 D CB 1.084 41.900 40.800 0.027 0.000 1.456 80 D HN 0.012 nan 8.370 nan 0.000 0.588 81 L N 2.642 123.859 121.223 -0.010 0.000 2.187 81 L HA -0.112 4.225 4.340 -0.004 0.000 0.213 81 L C 1.802 178.704 176.870 0.054 0.000 1.100 81 L CA 0.736 55.555 54.840 -0.036 0.000 0.765 81 L CB -0.170 41.806 42.059 -0.139 0.000 0.904 81 L HN 0.397 nan 8.230 nan 0.000 0.437 82 N N -0.156 118.571 118.700 0.045 0.000 2.364 82 N HA -0.161 4.577 4.740 -0.004 0.000 0.183 82 N C 0.984 176.544 175.510 0.083 0.000 1.022 82 N CA 1.034 54.120 53.050 0.060 0.000 0.883 82 N CB -0.248 38.260 38.487 0.034 0.000 0.965 82 N HN 0.368 nan 8.380 nan 0.000 0.438 83 D N -0.397 120.061 120.400 0.097 0.000 2.349 83 D HA -0.031 4.607 4.640 -0.004 0.000 0.224 83 D C 1.382 177.771 176.300 0.148 0.000 1.029 83 D CA -0.088 53.971 54.000 0.098 0.000 0.879 83 D CB -0.246 40.605 40.800 0.085 0.000 0.906 83 D HN 0.135 nan 8.370 nan 0.000 0.528 84 F N 2.218 122.156 119.950 -0.020 0.000 2.134 84 F HA -0.120 4.405 4.527 -0.003 0.000 0.299 84 F C 2.229 178.007 175.800 -0.038 0.000 1.097 84 F CA 0.987 58.965 58.000 -0.037 0.000 1.264 84 F CB -0.298 38.674 39.000 -0.048 0.000 1.001 84 F HN -0.025 nan 8.300 nan 0.000 0.479 85 A N -0.839 121.963 122.820 -0.031 0.000 1.898 85 A HA -0.154 4.163 4.320 -0.004 0.000 0.216 85 A C 2.219 179.732 177.584 -0.118 0.000 1.181 85 A CA 2.194 54.158 52.037 -0.122 0.000 0.620 85 A CB -1.367 17.619 19.000 -0.023 0.000 0.819 85 A HN 0.396 nan 8.150 nan 0.000 0.442 86 T N 0.499 115.022 114.554 -0.052 0.000 2.684 86 T HA -0.134 4.213 4.350 -0.004 0.000 0.267 86 T C 1.800 176.471 174.700 -0.048 0.000 1.036 86 T CA 1.656 63.737 62.100 -0.032 0.000 1.148 86 T CB -0.451 68.417 68.868 0.001 0.000 0.863 86 T HN 0.420 nan 8.240 nan 0.000 0.436 87 I N 1.424 121.954 120.570 -0.066 0.000 2.179 87 I HA -0.199 3.968 4.170 -0.004 0.000 0.242 87 I C 2.639 178.673 176.117 -0.138 0.000 1.088 87 I CA 0.967 62.228 61.300 -0.064 0.000 1.357 87 I CB -0.396 37.593 38.000 -0.018 0.000 1.051 87 I HN 0.195 nan 8.210 nan 0.000 0.409 88 N N 0.858 119.336 118.700 -0.371 0.000 2.104 88 N HA -0.232 4.505 4.740 -0.004 0.000 0.190 88 N C 1.981 177.416 175.510 -0.125 0.000 1.024 88 N CA 2.067 54.879 53.050 -0.398 0.000 0.853 88 N CB -0.208 37.900 38.487 -0.631 0.000 1.008 88 N HN 0.542 nan 8.380 nan 0.000 0.424 89 E N 0.835 120.986 120.200 -0.082 0.000 2.051 89 E HA -0.080 4.268 4.350 -0.004 0.000 0.192 89 E C 2.328 178.967 176.600 0.065 0.000 0.991 89 E CA 1.424 57.820 56.400 -0.007 0.000 0.799 89 E CB -0.940 28.751 29.700 -0.015 0.000 0.748 89 E HN 0.171 nan 8.360 nan 0.000 0.449 90 V N -0.436 119.521 119.914 0.071 0.000 2.343 90 V HA -0.215 3.903 4.120 -0.004 0.000 0.247 90 V C 2.447 178.661 176.094 0.200 0.000 1.051 90 V CA 1.943 64.308 62.300 0.108 0.000 1.036 90 V CB -0.618 31.247 31.823 0.069 0.000 0.654 90 V HN 0.724 nan 8.190 nan 0.000 0.451 91 Y N 1.129 121.469 120.300 0.068 0.000 2.220 91 Y HA -0.173 4.374 4.550 -0.004 0.000 0.291 91 Y C 2.593 178.694 175.900 0.336 0.000 1.129 91 Y CA 2.088 60.292 58.100 0.173 0.000 1.161 91 Y CB -0.252 38.252 38.460 0.074 0.000 0.997 91 Y HN 0.159 nan 8.280 nan 0.000 0.522 92 K N 0.036 120.704 120.400 0.446 0.000 2.009 92 K HA -0.262 4.056 4.320 -0.004 0.000 0.210 92 K C 2.181 178.993 176.600 0.354 0.000 1.049 92 K CA 2.078 58.563 56.287 0.330 0.000 0.929 92 K CB -0.236 32.324 32.500 0.101 0.000 0.714 92 K HN 0.451 nan 8.250 nan 0.000 0.440 93 Q N -0.473 119.473 119.800 0.244 0.000 2.061 93 Q HA -0.212 4.125 4.340 -0.004 0.000 0.204 93 Q C 2.005 178.120 176.000 0.191 0.000 0.984 93 Q CA 1.938 57.849 55.803 0.181 0.000 0.846 93 Q CB -0.254 28.559 28.738 0.125 0.000 0.902 93 Q HN 0.343 nan 8.270 nan 0.000 0.421 94 F N 0.282 120.267 119.950 0.057 0.000 2.065 94 F HA -0.282 4.243 4.527 -0.003 0.000 0.298 94 F C 1.655 177.440 175.800 -0.025 0.000 1.112 94 F CA 1.620 59.596 58.000 -0.040 0.000 1.212 94 F CB -0.292 38.575 39.000 -0.221 0.000 0.975 94 F HN -0.015 nan 8.300 nan 0.000 0.476 95 F N 0.683 120.715 119.950 0.136 0.000 2.163 95 F HA -0.129 4.395 4.527 -0.005 0.000 0.297 95 F C 2.325 178.143 175.800 0.029 0.000 1.094 95 F CA 1.550 59.585 58.000 0.059 0.000 1.290 95 F CB -0.890 38.269 39.000 0.265 0.000 1.017 95 F HN -0.064 nan 8.300 nan 0.000 0.483 96 D N 0.164 120.728 120.400 0.273 0.000 2.123 96 D HA -0.178 4.460 4.640 -0.004 0.000 0.196 96 D C 2.057 178.351 176.300 -0.010 0.000 0.992 96 D CA 1.198 55.274 54.000 0.126 0.000 0.833 96 D CB -0.417 40.479 40.800 0.159 0.000 0.954 96 D HN 0.333 nan 8.370 nan 0.000 0.455 97 E N -0.740 119.408 120.200 -0.086 0.000 2.209 97 E HA -0.168 4.180 4.350 -0.004 0.000 0.196 97 E C 0.729 177.081 176.600 -0.413 0.000 0.993 97 E CA 0.863 57.101 56.400 -0.269 0.000 0.819 97 E CB 0.024 29.457 29.700 -0.445 0.000 0.745 97 E HN 0.458 nan 8.360 nan 0.000 0.477 98 H N -0.472 118.463 119.070 -0.225 0.000 2.505 98 H HA 0.201 4.755 4.556 -0.004 0.000 0.286 98 H C -0.469 174.773 175.328 -0.143 0.000 1.072 98 H CA -0.124 55.784 56.048 -0.233 0.000 1.141 98 H CB 0.388 29.919 29.762 -0.385 0.000 1.550 98 H HN 0.030 nan 8.280 nan 0.000 0.547 99 Q N -0.026 119.745 119.800 -0.048 0.000 2.416 99 Q HA -0.204 4.133 4.340 -0.004 0.000 0.319 99 Q C -0.439 175.544 176.000 -0.027 0.000 1.318 99 Q CA 0.400 56.179 55.803 -0.041 0.000 0.915 99 Q CB -1.160 27.549 28.738 -0.047 0.000 1.184 99 Q HN 0.545 nan 8.270 nan 0.000 0.444 100 A N 0.550 123.376 122.820 0.010 0.000 2.292 100 A HA 0.506 4.823 4.320 -0.004 0.000 0.319 100 A C 0.391 177.912 177.584 -0.105 0.000 1.206 100 A CA -0.372 51.691 52.037 0.043 0.000 0.835 100 A CB 0.984 20.122 19.000 0.232 0.000 1.164 100 A HN 0.178 nan 8.150 nan 0.000 0.505 101 T N 2.967 117.428 114.554 -0.154 0.000 2.934 101 T HA 0.192 4.539 4.350 -0.004 0.000 0.306 101 T C -0.262 174.271 174.700 -0.278 0.000 1.042 101 T CA 1.058 62.993 62.100 -0.274 0.000 1.145 101 T CB -0.399 68.390 68.868 -0.133 0.000 0.982 101 T HN 0.340 nan 8.240 nan 0.000 0.544 102 Y N 3.885 124.096 120.300 -0.149 0.000 2.411 102 Y HA 0.301 4.849 4.550 -0.004 0.000 0.333 102 Y C -1.375 174.359 175.900 -0.277 0.000 1.186 102 Y CA -2.455 55.435 58.100 -0.350 0.000 1.381 102 Y CB -0.476 37.865 38.460 -0.198 0.000 1.273 102 Y HN 0.479 nan 8.280 nan 0.000 0.546 103 P HA 0.169 nan 4.420 nan 0.000 0.279 103 P C -0.423 176.863 177.300 -0.024 0.000 1.276 103 P CA -0.736 62.312 63.100 -0.086 0.000 0.801 103 P CB 0.389 32.044 31.700 -0.075 0.000 1.127 104 T N -1.727 112.820 114.554 -0.012 0.000 2.900 104 T HA 0.328 4.676 4.350 -0.004 0.000 0.307 104 T C 0.105 174.803 174.700 -0.003 0.000 1.065 104 T CA -0.413 61.682 62.100 -0.008 0.000 1.105 104 T CB 0.640 69.503 68.868 -0.008 0.000 0.979 104 T HN 0.537 nan 8.240 nan 0.000 0.544 105 R N 0.559 121.048 120.500 -0.019 0.000 2.626 105 R HA 0.513 4.850 4.340 -0.004 0.000 0.274 105 R C -1.521 174.744 176.300 -0.059 0.000 1.031 105 R CA -0.602 55.480 56.100 -0.029 0.000 0.898 105 R CB 2.146 32.413 30.300 -0.056 0.000 1.222 105 R HN 0.757 nan 8.270 nan 0.000 0.455 106 S N 1.639 117.286 115.700 -0.089 0.000 2.500 106 S HA 0.531 4.999 4.470 -0.004 0.000 0.301 106 S C -1.491 173.008 174.600 -0.168 0.000 1.092 106 S CA -0.545 57.583 58.200 -0.120 0.000 1.030 106 S CB 1.581 64.704 63.200 -0.129 0.000 1.031 106 S HN 0.608 nan 8.310 nan 0.000 0.483 107 C N 4.505 123.715 119.300 -0.151 0.000 2.446 107 C HA 0.845 5.302 4.460 -0.004 0.000 0.329 107 C C -0.824 174.052 174.990 -0.189 0.000 1.166 107 C CA -0.297 58.624 59.018 -0.161 0.000 1.341 107 C CB -0.687 27.006 27.740 -0.079 0.000 1.970 107 C HN 0.800 nan 8.230 nan 0.000 0.452 108 V N 4.090 123.917 119.914 -0.145 0.000 2.925 108 V HA 0.593 4.710 4.120 -0.004 0.000 0.311 108 V C -0.861 175.219 176.094 -0.023 0.000 1.104 108 V CA -0.546 61.705 62.300 -0.081 0.000 0.954 108 V CB 1.740 33.561 31.823 -0.003 0.000 1.022 108 V HN 0.921 nan 8.190 nan 0.000 0.427 109 Q N 2.485 122.263 119.800 -0.038 0.000 2.322 109 Q HA 0.612 4.949 4.340 -0.004 0.000 0.256 109 Q C -0.284 175.735 176.000 0.031 0.000 0.960 109 Q CA -0.494 55.306 55.803 -0.004 0.000 0.934 109 Q CB 1.667 30.382 28.738 -0.038 0.000 1.200 109 Q HN 1.131 nan 8.270 nan 0.000 0.435 110 V N 0.780 120.730 119.914 0.061 0.000 3.463 110 V HA 0.649 4.766 4.120 -0.004 0.000 0.302 110 V C 0.855 176.960 176.094 0.017 0.000 1.097 110 V CA 0.283 62.611 62.300 0.046 0.000 1.003 110 V CB 0.761 32.614 31.823 0.050 0.000 1.229 110 V HN 0.853 nan 8.190 nan 0.000 0.444 111 A N -0.084 122.737 122.820 0.001 0.000 1.930 111 A HA 0.327 4.644 4.320 -0.004 0.000 0.215 111 A C 1.304 178.885 177.584 -0.004 0.000 1.176 111 A CA 1.361 53.395 52.037 -0.004 0.000 0.632 111 A CB -0.191 18.802 19.000 -0.010 0.000 0.819 111 A HN 0.952 nan 8.150 nan 0.000 0.445 112 R N -2.310 118.184 120.500 -0.010 0.000 2.739 112 R HA 0.563 4.900 4.340 -0.004 0.000 0.266 112 R C -2.250 174.035 176.300 -0.026 0.000 1.044 112 R CA -0.578 55.516 56.100 -0.011 0.000 0.885 112 R CB 0.539 30.831 30.300 -0.013 0.000 1.260 112 R HN 0.237 nan 8.270 nan 0.000 0.477 113 L N 2.409 123.621 121.223 -0.018 0.000 2.323 113 L HA 0.647 4.985 4.340 -0.004 0.000 0.265 113 L C -2.183 174.673 176.870 -0.024 0.000 1.012 113 L CA -2.440 52.382 54.840 -0.030 0.000 0.820 113 L CB 2.277 44.332 42.059 -0.007 0.000 1.334 113 L HN 0.541 nan 8.230 nan 0.000 0.427 114 P HA 0.028 nan 4.420 nan 0.000 0.262 114 P C -0.515 176.786 177.300 0.001 0.000 1.182 114 P CA 0.173 63.264 63.100 -0.015 0.000 0.761 114 P CB 0.271 31.959 31.700 -0.021 0.000 0.795 115 K N 1.863 122.267 120.400 0.007 0.000 3.391 115 K HA -0.216 4.101 4.320 -0.004 0.000 0.307 115 K C -0.185 176.422 176.600 0.011 0.000 1.304 115 K CA 0.803 57.097 56.287 0.013 0.000 0.904 115 K CB -1.914 30.598 32.500 0.020 0.000 1.293 115 K HN 0.659 nan 8.250 nan 0.000 0.470 116 D N -0.566 119.839 120.400 0.007 0.000 2.837 116 D HA -0.170 4.467 4.640 -0.004 0.000 0.230 116 D C 0.480 176.788 176.300 0.013 0.000 1.152 116 D CA 1.456 55.461 54.000 0.008 0.000 0.736 116 D CB -1.504 39.301 40.800 0.008 0.000 1.084 116 D HN 0.411 nan 8.370 nan 0.000 0.429 117 V N -2.602 117.321 119.914 0.016 0.000 2.953 117 V HA 0.246 4.363 4.120 -0.004 0.000 0.304 117 V C 1.464 177.575 176.094 0.029 0.000 1.073 117 V CA -0.279 62.035 62.300 0.022 0.000 1.064 117 V CB 1.579 33.417 31.823 0.024 0.000 1.047 117 V HN -0.067 nan 8.190 nan 0.000 0.478 118 K N 1.861 122.282 120.400 0.035 0.000 2.314 118 K HA 0.370 4.687 4.320 -0.004 0.000 0.198 118 K C 0.243 176.880 176.600 0.062 0.000 1.045 118 K CA 0.744 57.057 56.287 0.043 0.000 0.988 118 K CB 0.086 32.611 32.500 0.041 0.000 0.783 118 K HN 0.792 nan 8.250 nan 0.000 0.484 119 L N -2.229 119.034 121.223 0.066 0.000 2.469 119 L HA 0.567 4.904 4.340 -0.004 0.000 0.256 119 L C -1.703 175.225 176.870 0.097 0.000 1.006 119 L CA -0.960 53.936 54.840 0.093 0.000 0.832 119 L CB 2.363 44.475 42.059 0.090 0.000 1.421 119 L HN -0.195 nan 8.230 nan 0.000 0.410 120 E N 2.111 122.404 120.200 0.156 0.000 2.274 120 E HA 0.568 4.915 4.350 -0.004 0.000 0.269 120 E C -1.896 174.849 176.600 0.240 0.000 0.891 120 E CA -0.627 55.876 56.400 0.171 0.000 0.784 120 E CB 2.389 32.183 29.700 0.157 0.000 1.225 120 E HN 0.736 nan 8.360 nan 0.000 0.412 121 I N 4.716 125.375 120.570 0.149 0.000 2.382 121 I HA 0.232 4.399 4.170 -0.004 0.000 0.286 121 I C -0.249 175.937 176.117 0.114 0.000 1.002 121 I CA -0.688 60.681 61.300 0.116 0.000 1.135 121 I CB 1.575 39.617 38.000 0.070 0.000 1.288 121 I HN 0.501 nan 8.210 nan 0.000 0.448 122 E N 6.100 126.378 120.200 0.131 0.000 2.204 122 E HA 0.811 5.159 4.350 -0.004 0.000 0.276 122 E C -1.004 175.648 176.600 0.086 0.000 0.974 122 E CA -0.958 55.514 56.400 0.120 0.000 0.815 122 E CB 2.252 32.057 29.700 0.176 0.000 1.119 122 E HN 0.564 nan 8.360 nan 0.000 0.393 123 A N 3.489 126.352 122.820 0.072 0.000 2.380 123 A HA 0.688 5.006 4.320 -0.004 0.000 0.315 123 A C -0.763 176.803 177.584 -0.031 0.000 1.101 123 A CA -0.936 51.126 52.037 0.042 0.000 0.771 123 A CB 0.828 19.861 19.000 0.054 0.000 1.287 123 A HN 0.660 nan 8.150 nan 0.000 0.436 124 I N 0.986 121.496 120.570 -0.101 0.000 2.498 124 I HA 0.620 4.787 4.170 -0.004 0.000 0.290 124 I C 0.248 176.257 176.117 -0.179 0.000 1.032 124 I CA -0.403 60.721 61.300 -0.294 0.000 1.073 124 I CB 2.131 39.871 38.000 -0.434 0.000 1.251 124 I HN 0.734 nan 8.210 nan 0.000 0.426 125 A N 5.635 128.342 122.820 -0.188 0.000 2.374 125 A HA 0.905 5.223 4.320 -0.004 0.000 0.317 125 A C -0.641 176.880 177.584 -0.105 0.000 1.094 125 A CA -0.635 51.343 52.037 -0.098 0.000 0.765 125 A CB 1.706 20.678 19.000 -0.047 0.000 1.268 125 A HN 0.548 nan 8.150 nan 0.000 0.438 126 V N 0.073 119.951 119.914 -0.061 0.000 2.769 126 V HA 0.662 4.779 4.120 -0.004 0.000 0.312 126 V C 1.150 177.232 176.094 -0.021 0.000 1.058 126 V CA -0.657 61.619 62.300 -0.041 0.000 0.952 126 V CB 1.328 33.133 31.823 -0.031 0.000 1.019 126 V HN 1.035 nan 8.190 nan 0.000 0.445 127 R N 2.101 122.594 120.500 -0.010 0.000 2.075 127 R HA 0.033 4.370 4.340 -0.004 0.000 0.230 127 R C 1.551 177.849 176.300 -0.004 0.000 1.140 127 R CA 1.952 58.050 56.100 -0.004 0.000 0.928 127 R CB -0.592 29.710 30.300 0.004 0.000 0.834 127 R HN 0.885 nan 8.270 nan 0.000 0.429 128 S N 0.000 115.698 115.700 -0.003 0.000 2.498 128 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 128 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 128 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517