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 2dxb_1_T DATA FIRST_RESID 2 DATA SEQUENCE SSSIREEVHR HLGTVALMQP ALHQQTHAPA PTEITHTLFR AYTRVPHDVG DATA SEQUENCE GEADVPIEYH EKEEEIWELN TFATCECLAW RGVWTAEERR RKQNCDVGQT DATA SEQUENCE VYLGMPYYGR WLLTAARILV DKQFVTLTEL HNKIVEMRER VASGQGLGEY DATA SEQUENCE LPPKAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 S N 0.567 116.276 115.700 0.015 0.000 2.383 3 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 3 S C 1.882 176.497 174.600 0.026 0.000 1.030 3 S CA 2.271 60.486 58.200 0.025 0.000 1.002 3 S CB -0.774 62.438 63.200 0.020 0.000 0.829 3 S HN 0.763 nan 8.310 nan 0.000 0.467 4 S N 0.418 116.127 115.700 0.015 0.000 2.368 4 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 4 S C 1.782 176.386 174.600 0.007 0.000 1.029 4 S CA 1.040 59.247 58.200 0.013 0.000 0.988 4 S CB -0.343 62.861 63.200 0.006 0.000 0.838 4 S HN 0.499 nan 8.310 nan 0.000 0.462 5 I N 1.756 122.325 120.570 -0.002 0.000 2.202 5 I HA -0.061 4.109 4.170 -0.000 0.000 0.242 5 I C 2.480 178.581 176.117 -0.027 0.000 1.091 5 I CA 1.164 62.452 61.300 -0.019 0.000 1.368 5 I CB -1.303 36.681 38.000 -0.026 0.000 1.058 5 I HN 0.248 nan 8.210 nan 0.000 0.410 6 R N 1.163 121.658 120.500 -0.008 0.000 2.091 6 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 6 R C 2.058 178.386 176.300 0.047 0.000 1.136 6 R CA 1.095 57.191 56.100 -0.007 0.000 0.959 6 R CB -0.724 29.620 30.300 0.073 0.000 0.856 6 R HN 0.534 nan 8.270 nan 0.000 0.437 7 E N 0.429 120.678 120.200 0.081 0.000 2.085 7 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 7 E C 1.927 178.570 176.600 0.072 0.000 0.994 7 E CA 1.125 57.587 56.400 0.103 0.000 0.801 7 E CB -0.087 29.652 29.700 0.065 0.000 0.743 7 E HN 0.466 nan 8.360 nan 0.000 0.453 8 E N 0.690 120.908 120.200 0.029 0.000 2.150 8 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 8 E C 2.078 178.686 176.600 0.014 0.000 0.985 8 E CA 0.712 57.126 56.400 0.022 0.000 0.814 8 E CB 0.218 29.918 29.700 -0.000 0.000 0.752 8 E HN 0.017 nan 8.360 nan 0.000 0.466 9 V N 1.068 120.946 119.914 -0.060 0.000 2.295 9 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 9 V C 2.207 178.232 176.094 -0.115 0.000 1.049 9 V CA 1.980 64.201 62.300 -0.133 0.000 1.024 9 V CB -0.581 31.077 31.823 -0.277 0.000 0.648 9 V HN 0.450 nan 8.190 nan 0.000 0.447 10 H N -0.339 118.762 119.070 0.051 0.000 2.423 10 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 10 H C 2.442 177.796 175.328 0.043 0.000 1.075 10 H CA 1.638 57.711 56.048 0.041 0.000 1.342 10 H CB -0.102 29.673 29.762 0.022 0.000 1.395 10 H HN 0.326 nan 8.280 nan 0.000 0.530 11 R N 0.113 120.698 120.500 0.142 0.000 2.092 11 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 11 R C 2.232 178.583 176.300 0.084 0.000 1.119 11 R CA 1.434 57.590 56.100 0.095 0.000 0.970 11 R CB -0.153 30.193 30.300 0.077 0.000 0.864 11 R HN 0.337 nan 8.270 nan 0.000 0.440 12 H N 0.368 119.441 119.070 0.005 0.000 2.321 12 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 12 H C 1.938 177.267 175.328 0.000 0.000 1.087 12 H CA 2.084 58.128 56.048 -0.006 0.000 1.319 12 H CB -0.218 29.529 29.762 -0.025 0.000 1.379 12 H HN 0.147 nan 8.280 nan 0.000 0.501 13 L N -0.573 120.669 121.223 0.033 0.000 2.079 13 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 13 L C 2.766 179.610 176.870 -0.044 0.000 1.081 13 L CA 1.171 56.004 54.840 -0.012 0.000 0.752 13 L CB -0.673 41.429 42.059 0.072 0.000 0.896 13 L HN 0.520 nan 8.230 nan 0.000 0.433 14 G N -1.084 107.709 108.800 -0.012 0.000 2.394 14 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 14 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 14 G C 1.580 176.449 174.900 -0.051 0.000 1.165 14 G CA 1.033 46.123 45.100 -0.016 0.000 0.784 14 G HN 0.258 nan 8.290 nan 0.000 0.535 15 T N 1.364 115.871 114.554 -0.078 0.000 2.746 15 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 15 T C 2.705 177.328 174.700 -0.129 0.000 1.039 15 T CA 1.784 63.829 62.100 -0.092 0.000 1.142 15 T CB -0.476 68.340 68.868 -0.086 0.000 0.866 15 T HN 0.317 nan 8.240 nan 0.000 0.444 16 V N 1.067 120.849 119.914 -0.220 0.000 2.568 16 V HA -0.058 4.062 4.120 -0.000 0.000 0.253 16 V C 2.616 178.650 176.094 -0.101 0.000 1.072 16 V CA 1.442 63.628 62.300 -0.190 0.000 1.084 16 V CB -1.599 30.069 31.823 -0.257 0.000 0.676 16 V HN 0.431 nan 8.190 nan 0.000 0.469 17 A N 0.699 123.471 122.820 -0.081 0.000 2.019 17 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 17 A C 2.199 179.760 177.584 -0.039 0.000 1.164 17 A CA 2.012 54.021 52.037 -0.047 0.000 0.644 17 A CB -0.650 18.329 19.000 -0.035 0.000 0.805 17 A HN 0.621 nan 8.150 nan 0.000 0.449 18 L N -1.467 119.730 121.223 -0.044 0.000 2.201 18 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 18 L C 2.246 179.093 176.870 -0.038 0.000 1.105 18 L CA 1.013 55.831 54.840 -0.036 0.000 0.775 18 L CB -0.359 41.678 42.059 -0.036 0.000 0.913 18 L HN 0.414 nan 8.230 nan 0.000 0.440 19 M N -0.883 118.692 119.600 -0.042 0.000 2.495 19 M HA 0.039 4.519 4.480 -0.000 0.000 0.237 19 M C 0.498 176.782 176.300 -0.027 0.000 1.131 19 M CA -0.172 55.107 55.300 -0.035 0.000 1.032 19 M CB 0.054 32.632 32.600 -0.037 0.000 1.513 19 M HN 0.016 nan 8.290 nan 0.000 0.488 20 Q N 3.180 122.965 119.800 -0.025 0.000 2.264 20 Q HA 0.077 4.417 4.340 -0.000 0.000 0.296 20 Q C -2.234 173.762 176.000 -0.007 0.000 1.103 20 Q CA -0.659 55.135 55.803 -0.014 0.000 0.967 20 Q CB 0.007 28.739 28.738 -0.011 0.000 1.090 20 Q HN 0.077 nan 8.270 nan 0.000 0.379 21 P HA 0.316 nan 4.420 nan 0.000 0.267 21 P C -1.462 175.847 177.300 0.016 0.000 1.200 21 P CA 0.148 63.251 63.100 0.005 0.000 0.772 21 P CB 0.983 32.687 31.700 0.006 0.000 0.855 22 A N 1.727 124.563 122.820 0.027 0.000 2.586 22 A HA 0.555 4.875 4.320 -0.000 0.000 0.290 22 A C -1.718 175.904 177.584 0.064 0.000 1.086 22 A CA -0.693 51.372 52.037 0.046 0.000 0.665 22 A CB 0.730 19.769 19.000 0.064 0.000 1.279 22 A HN 0.400 nan 8.150 nan 0.000 0.423 23 L N 2.045 123.308 121.223 0.066 0.000 2.272 23 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 23 L C -0.390 176.538 176.870 0.096 0.000 1.045 23 L CA -0.399 54.481 54.840 0.068 0.000 0.842 23 L CB 0.646 42.728 42.059 0.039 0.000 1.224 23 L HN 0.817 nan 8.230 nan 0.000 0.430 24 H N 3.735 122.814 119.070 0.014 0.000 2.690 24 H HA 0.169 4.725 4.556 -0.000 0.000 0.289 24 H C -0.370 174.971 175.328 0.022 0.000 1.089 24 H CA -0.014 56.043 56.048 0.015 0.000 1.299 24 H CB 0.749 30.520 29.762 0.016 0.000 1.405 24 H HN 0.494 nan 8.280 nan 0.000 0.463 25 Q N 5.004 124.674 119.800 -0.217 0.000 2.400 25 Q HA 0.196 4.536 4.340 -0.000 0.000 0.255 25 Q C -0.731 175.131 176.000 -0.230 0.000 1.008 25 Q CA -0.833 54.886 55.803 -0.139 0.000 0.841 25 Q CB 0.678 29.376 28.738 -0.067 0.000 1.220 25 Q HN 0.741 nan 8.270 nan 0.000 0.474 26 Q N 1.724 121.435 119.800 -0.149 0.000 2.352 26 Q HA 0.159 4.499 4.340 -0.000 0.000 0.260 26 Q C -0.290 175.595 176.000 -0.192 0.000 0.976 26 Q CA 0.195 55.892 55.803 -0.178 0.000 0.881 26 Q CB 0.971 29.691 28.738 -0.030 0.000 1.235 26 Q HN 0.576 nan 8.270 nan 0.000 0.419 27 T N -0.743 113.636 114.554 -0.292 0.000 2.758 27 T HA 0.302 4.652 4.350 -0.000 0.000 0.285 27 T C -0.368 174.092 174.700 -0.401 0.000 0.981 27 T CA -0.844 61.127 62.100 -0.214 0.000 0.965 27 T CB 0.684 69.500 68.868 -0.087 0.000 0.927 27 T HN 0.511 nan 8.240 nan 0.000 0.448 28 H N 2.682 121.746 119.070 -0.011 0.000 2.340 28 H HA 0.504 5.060 4.556 -0.000 0.000 0.233 28 H C 0.834 176.148 175.328 -0.024 0.000 1.435 28 H CA -0.109 55.931 56.048 -0.013 0.000 1.389 28 H CB 0.312 30.073 29.762 -0.003 0.000 1.491 28 H HN 1.164 nan 8.280 nan 0.000 0.518 29 A N 2.869 125.697 122.820 0.012 0.000 2.303 29 A HA -0.153 4.167 4.320 -0.000 0.000 0.286 29 A C -1.803 175.783 177.584 0.002 0.000 1.429 29 A CA -0.306 51.723 52.037 -0.014 0.000 0.738 29 A CB -1.493 17.511 19.000 0.006 0.000 1.149 29 A HN 0.450 nan 8.150 nan 0.000 0.364 30 P HA 0.511 nan 4.420 nan 0.000 0.272 30 P C 0.389 177.693 177.300 0.006 0.000 1.230 30 P CA 0.320 63.427 63.100 0.011 0.000 0.788 30 P CB 0.760 32.469 31.700 0.016 0.000 0.949 31 A N 3.007 125.837 122.820 0.017 0.000 2.406 31 A HA 0.257 4.577 4.320 -0.000 0.000 0.243 31 A C -1.215 176.383 177.584 0.024 0.000 1.082 31 A CA -0.935 51.112 52.037 0.017 0.000 0.786 31 A CB -1.102 17.910 19.000 0.019 0.000 1.029 31 A HN 0.389 nan 8.150 nan 0.000 0.495 32 P HA -0.157 nan 4.420 nan 0.000 0.217 32 P C 1.409 178.734 177.300 0.042 0.000 1.148 32 P CA 2.159 65.282 63.100 0.038 0.000 0.828 32 P CB -0.138 31.580 31.700 0.031 0.000 0.783 33 T N -3.716 110.857 114.554 0.032 0.000 3.098 33 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 33 T C 1.242 175.966 174.700 0.040 0.000 1.145 33 T CA 0.810 62.929 62.100 0.032 0.000 1.092 33 T CB -0.472 68.409 68.868 0.023 0.000 0.908 33 T HN 0.061 nan 8.240 nan 0.000 0.526 34 E N 0.396 120.624 120.200 0.046 0.000 2.481 34 E HA 0.241 4.591 4.350 -0.000 0.000 0.198 34 E C 0.035 176.681 176.600 0.078 0.000 1.027 34 E CA -0.084 56.348 56.400 0.053 0.000 0.900 34 E CB 0.382 30.110 29.700 0.047 0.000 0.993 34 E HN 0.490 nan 8.360 nan 0.000 0.482 35 I N 2.750 123.375 120.570 0.091 0.000 2.307 35 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 35 I C 0.874 177.072 176.117 0.134 0.000 1.021 35 I CA -0.298 61.086 61.300 0.140 0.000 1.224 35 I CB 0.669 38.773 38.000 0.174 0.000 1.376 35 I HN -0.158 nan 8.210 nan 0.000 0.470 36 T N 1.426 116.059 114.554 0.132 0.000 2.824 36 T HA 0.175 4.525 4.350 -0.000 0.000 0.277 36 T C 1.264 176.062 174.700 0.162 0.000 0.975 36 T CA -0.141 62.031 62.100 0.121 0.000 0.966 36 T CB 1.183 70.107 68.868 0.093 0.000 1.054 36 T HN 0.632 nan 8.240 nan 0.000 0.533 37 H N 0.294 119.408 119.070 0.074 0.000 2.387 37 H HA -0.033 4.523 4.556 0.000 0.000 0.299 37 H C 1.981 177.392 175.328 0.139 0.000 1.090 37 H CA 2.539 58.639 56.048 0.087 0.000 1.332 37 H CB -0.803 28.975 29.762 0.025 0.000 1.386 37 H HN 0.687 nan 8.280 nan 0.000 0.516 38 T N 0.703 115.256 114.554 -0.002 0.000 2.684 38 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 38 T C 1.938 176.591 174.700 -0.078 0.000 1.036 38 T CA 1.388 63.450 62.100 -0.064 0.000 1.148 38 T CB -0.309 68.564 68.868 0.009 0.000 0.863 38 T HN 0.115 nan 8.240 nan 0.000 0.436 39 L N 0.246 121.467 121.223 -0.003 0.000 2.046 39 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 39 L C 2.020 178.936 176.870 0.078 0.000 1.077 39 L CA 1.388 56.225 54.840 -0.005 0.000 0.747 39 L CB -1.075 41.054 42.059 0.116 0.000 0.896 39 L HN 0.236 nan 8.230 nan 0.000 0.432 40 F N 0.425 120.376 119.950 0.002 0.000 2.095 40 F HA -0.279 4.248 4.527 0.000 0.000 0.298 40 F C 2.835 178.604 175.800 -0.051 0.000 1.104 40 F CA 1.843 59.856 58.000 0.023 0.000 1.232 40 F CB -0.158 38.837 39.000 -0.009 0.000 0.987 40 F HN -0.012 nan 8.300 nan 0.000 0.475 41 R N 0.208 120.699 120.500 -0.016 0.000 2.092 41 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 41 R C 2.301 178.515 176.300 -0.143 0.000 1.119 41 R CA 1.181 57.222 56.100 -0.099 0.000 0.970 41 R CB -0.540 29.654 30.300 -0.178 0.000 0.864 41 R HN 0.374 nan 8.270 nan 0.000 0.440 42 A N -0.126 122.591 122.820 -0.172 0.000 1.898 42 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 42 A C 1.763 179.200 177.584 -0.245 0.000 1.181 42 A CA 1.037 52.939 52.037 -0.226 0.000 0.620 42 A CB -0.645 18.167 19.000 -0.313 0.000 0.819 42 A HN 0.436 nan 8.150 nan 0.000 0.442 43 Y N 0.873 121.068 120.300 -0.176 0.000 2.263 43 Y HA -0.094 4.456 4.550 -0.000 0.000 0.292 43 Y C 2.792 178.546 175.900 -0.243 0.000 1.130 43 Y CA 1.621 59.605 58.100 -0.194 0.000 1.179 43 Y CB -0.568 37.769 38.460 -0.206 0.000 0.998 43 Y HN 0.456 nan 8.280 nan 0.000 0.532 44 T N -0.810 113.626 114.554 -0.197 0.000 3.188 44 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 44 T C 0.679 175.292 174.700 -0.144 0.000 1.077 44 T CA -0.614 61.343 62.100 -0.240 0.000 0.967 44 T CB -0.545 68.049 68.868 -0.457 0.000 1.006 44 T HN 0.242 nan 8.240 nan 0.000 0.552 45 R N 0.579 121.010 120.500 -0.114 0.000 2.863 45 R HA 0.399 4.739 4.340 -0.000 0.000 0.273 45 R C -0.789 175.459 176.300 -0.087 0.000 1.057 45 R CA -0.684 55.367 56.100 -0.082 0.000 1.191 45 R CB 0.119 30.373 30.300 -0.077 0.000 1.104 45 R HN 0.046 nan 8.270 nan 0.000 0.519 46 V N 2.956 122.829 119.914 -0.068 0.000 2.364 46 V HA 0.132 4.252 4.120 -0.000 0.000 0.272 46 V C -1.541 174.482 176.094 -0.118 0.000 1.036 46 V CA -1.798 60.433 62.300 -0.115 0.000 0.880 46 V CB 1.208 32.995 31.823 -0.060 0.000 0.991 46 V HN 0.769 nan 8.190 nan 0.000 0.460 47 P HA -0.226 nan 4.420 nan 0.000 0.218 47 P C 1.424 178.434 177.300 -0.484 0.000 1.152 47 P CA 1.908 64.773 63.100 -0.392 0.000 0.857 47 P CB -0.079 31.274 31.700 -0.578 0.000 0.787 48 H N -2.822 115.900 119.070 -0.580 0.000 2.546 48 H HA 0.033 4.589 4.556 0.000 0.000 0.277 48 H C 0.451 175.729 175.328 -0.084 0.000 1.004 48 H CA -0.044 55.808 56.048 -0.327 0.000 1.231 48 H CB -0.400 29.252 29.762 -0.183 0.000 1.382 48 H HN -0.015 nan 8.280 nan 0.000 0.580 49 D N 2.255 122.725 120.400 0.116 0.000 2.508 49 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 49 D C 1.233 177.537 176.300 0.007 0.000 1.171 49 D CA -0.188 53.800 54.000 -0.020 0.000 1.006 49 D CB 0.767 41.579 40.800 0.020 0.000 1.073 49 D HN 0.409 nan 8.370 nan 0.000 0.513 50 V N 1.088 121.015 119.914 0.022 0.000 3.643 50 V HA 0.454 4.574 4.120 -0.000 0.000 0.280 50 V C 1.171 177.278 176.094 0.022 0.000 1.351 50 V CA 0.071 62.398 62.300 0.044 0.000 1.073 50 V CB -0.231 31.651 31.823 0.100 0.000 0.863 50 V HN 0.342 nan 8.190 nan 0.000 0.436 51 G N 0.727 109.527 108.800 0.000 0.000 2.202 51 G HA2 0.407 4.367 3.960 -0.000 0.000 0.251 51 G HA3 0.407 4.367 3.960 -0.000 0.000 0.251 51 G C 1.206 176.105 174.900 -0.001 0.000 1.219 51 G CA 0.640 45.737 45.100 -0.004 0.000 0.943 51 G HN 1.657 nan 8.290 nan 0.000 0.465 52 G N 1.822 110.625 108.800 0.004 0.000 2.213 52 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 52 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 52 G C 0.302 175.206 174.900 0.007 0.000 0.991 52 G CA 0.284 45.387 45.100 0.004 0.000 0.629 52 G HN 0.797 nan 8.290 nan 0.000 0.517 53 E N 0.935 121.142 120.200 0.011 0.000 2.383 53 E HA 0.526 4.876 4.350 -0.000 0.000 0.264 53 E C 0.814 177.421 176.600 0.013 0.000 1.050 53 E CA 0.037 56.444 56.400 0.011 0.000 0.896 53 E CB 0.959 30.670 29.700 0.018 0.000 0.982 53 E HN 0.696 nan 8.360 nan 0.000 0.424 54 A N 2.976 125.801 122.820 0.009 0.000 2.462 54 A HA 0.171 4.491 4.320 -0.000 0.000 0.243 54 A C -0.131 177.459 177.584 0.010 0.000 1.076 54 A CA 0.097 52.139 52.037 0.008 0.000 0.773 54 A CB 0.445 19.447 19.000 0.004 0.000 1.010 54 A HN 0.619 nan 8.150 nan 0.000 0.493 55 D N -0.350 120.055 120.400 0.008 0.000 2.599 55 D HA 0.438 5.078 4.640 -0.000 0.000 0.252 55 D C -0.522 175.774 176.300 -0.006 0.000 1.232 55 D CA 0.004 54.007 54.000 0.005 0.000 0.819 55 D CB 2.094 42.903 40.800 0.013 0.000 1.401 55 D HN 0.675 nan 8.370 nan 0.000 0.429 56 V N -0.649 119.253 119.914 -0.019 0.000 3.262 56 V HA 0.812 4.932 4.120 -0.000 0.000 0.313 56 V C -2.352 173.703 176.094 -0.065 0.000 1.070 56 V CA -1.209 61.070 62.300 -0.034 0.000 1.049 56 V CB 0.495 32.297 31.823 -0.035 0.000 1.157 56 V HN 0.441 nan 8.190 nan 0.000 0.454 57 P HA 0.643 nan 4.420 nan 0.000 0.284 57 P C -0.698 176.485 177.300 -0.196 0.000 1.253 57 P CA -0.305 62.714 63.100 -0.135 0.000 0.800 57 P CB 0.735 32.380 31.700 -0.093 0.000 0.961 58 I N -2.367 117.984 120.570 -0.364 0.000 2.769 58 I HA 0.503 4.673 4.170 -0.000 0.000 0.298 58 I C -0.358 175.458 176.117 -0.501 0.000 1.128 58 I CA -1.308 59.772 61.300 -0.367 0.000 1.031 58 I CB 2.698 40.491 38.000 -0.344 0.000 1.235 58 I HN 0.196 nan 8.210 nan 0.000 0.423 59 E N 4.391 124.422 120.200 -0.282 0.000 2.029 59 E HA 0.147 4.497 4.350 -0.000 0.000 0.276 59 E C -1.229 175.267 176.600 -0.174 0.000 1.163 59 E CA -0.448 55.834 56.400 -0.197 0.000 0.909 59 E CB 0.262 29.907 29.700 -0.091 0.000 1.046 59 E HN 0.505 nan 8.360 nan 0.000 0.406 60 Y N 3.512 123.760 120.300 -0.086 0.000 2.702 60 Y HA 0.054 4.603 4.550 -0.000 0.000 0.336 60 Y C 0.613 176.456 175.900 -0.096 0.000 1.235 60 Y CA 0.490 58.493 58.100 -0.161 0.000 1.492 60 Y CB 0.257 38.639 38.460 -0.131 0.000 1.308 60 Y HN 0.585 nan 8.280 nan 0.000 0.589 61 H N -1.248 117.902 119.070 0.133 0.000 2.946 61 H HA 0.611 5.167 4.556 0.000 0.000 0.365 61 H C -1.146 174.189 175.328 0.012 0.000 1.197 61 H CA -1.285 54.790 56.048 0.046 0.000 1.131 61 H CB 1.038 30.810 29.762 0.017 0.000 1.849 61 H HN 0.401 nan 8.280 nan 0.000 0.555 62 E N 0.568 120.903 120.200 0.225 0.000 2.250 62 E HA 0.345 4.695 4.350 -0.000 0.000 0.265 62 E C -0.730 175.945 176.600 0.126 0.000 1.033 62 E CA -0.813 55.656 56.400 0.115 0.000 0.888 62 E CB 2.158 31.878 29.700 0.034 0.000 1.151 62 E HN 0.601 nan 8.360 nan 0.000 0.412 63 K N 1.132 121.561 120.400 0.048 0.000 2.501 63 K HA 0.214 4.534 4.320 -0.000 0.000 0.252 63 K C -0.897 175.683 176.600 -0.033 0.000 0.934 63 K CA -0.404 55.884 56.287 0.003 0.000 0.797 63 K CB 1.489 34.004 32.500 0.025 0.000 1.270 63 K HN 0.332 nan 8.250 nan 0.000 0.431 64 E N 2.010 122.184 120.200 -0.043 0.000 2.392 64 E HA -0.037 4.313 4.350 -0.000 0.000 0.264 64 E C -0.572 175.983 176.600 -0.076 0.000 1.024 64 E CA -0.004 56.365 56.400 -0.053 0.000 0.903 64 E CB 1.018 30.692 29.700 -0.043 0.000 0.963 64 E HN 0.424 nan 8.360 nan 0.000 0.432 65 E N 2.801 122.942 120.200 -0.098 0.000 2.316 65 E HA -0.014 4.336 4.350 -0.000 0.000 0.275 65 E C -0.467 176.028 176.600 -0.176 0.000 1.029 65 E CA -0.369 55.938 56.400 -0.155 0.000 0.871 65 E CB 0.664 30.267 29.700 -0.162 0.000 1.022 65 E HN 0.312 nan 8.360 nan 0.000 0.418 66 E N 4.328 124.353 120.200 -0.292 0.000 2.349 66 E HA 0.027 4.377 4.350 -0.000 0.000 0.265 66 E C 1.361 177.818 176.600 -0.238 0.000 1.064 66 E CA -0.397 55.836 56.400 -0.279 0.000 0.886 66 E CB 0.960 30.321 29.700 -0.565 0.000 1.036 66 E HN 0.593 nan 8.360 nan 0.000 0.413 67 I N 1.751 122.320 120.570 -0.003 0.000 2.208 67 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 67 I C 2.395 178.618 176.117 0.176 0.000 1.097 67 I CA 1.479 62.837 61.300 0.096 0.000 1.363 67 I CB -1.095 37.033 38.000 0.214 0.000 1.051 67 I HN 0.759 nan 8.210 nan 0.000 0.413 68 W N 2.136 123.575 121.300 0.232 0.000 2.425 68 W HA -0.099 4.561 4.660 0.000 0.000 0.277 68 W C 1.706 178.207 176.519 -0.030 0.000 1.231 68 W CA 0.579 58.014 57.345 0.150 0.000 1.248 68 W CB -1.089 28.349 29.460 -0.037 0.000 1.117 68 W HN 0.252 nan 8.180 nan 0.000 0.568 69 E N 1.007 120.719 120.200 -0.812 0.000 2.107 69 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 69 E C 2.244 178.370 176.600 -0.791 0.000 0.982 69 E CA 1.302 57.009 56.400 -1.154 0.000 0.809 69 E CB -0.380 28.535 29.700 -1.308 0.000 0.756 69 E HN 0.143 nan 8.360 nan 0.000 0.459 70 L N 1.720 122.693 121.223 -0.416 0.000 2.093 70 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 70 L C 1.567 178.425 176.870 -0.021 0.000 1.085 70 L CA 1.611 56.339 54.840 -0.188 0.000 0.755 70 L CB -0.376 41.619 42.059 -0.106 0.000 0.904 70 L HN -0.010 nan 8.230 nan 0.000 0.435 71 N N -0.929 117.785 118.700 0.024 0.000 2.188 71 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 71 N C 1.684 177.275 175.510 0.135 0.000 1.018 71 N CA 1.752 54.868 53.050 0.111 0.000 0.858 71 N CB -0.399 38.203 38.487 0.192 0.000 0.989 71 N HN 0.399 nan 8.380 nan 0.000 0.426 72 T N 0.943 115.572 114.554 0.126 0.000 2.777 72 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 72 T C 1.624 176.465 174.700 0.234 0.000 1.040 72 T CA 0.615 62.838 62.100 0.205 0.000 1.141 72 T CB -0.363 68.658 68.868 0.255 0.000 0.868 72 T HN 0.169 nan 8.240 nan 0.000 0.444 73 F N 2.361 122.264 119.950 -0.077 0.000 2.102 73 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 73 F C 2.449 178.346 175.800 0.163 0.000 1.105 73 F CA 1.056 59.068 58.000 0.020 0.000 1.239 73 F CB -0.843 38.053 39.000 -0.173 0.000 0.991 73 F HN 0.139 nan 8.300 nan 0.000 0.474 74 A N -0.629 122.224 122.820 0.055 0.000 1.908 74 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 74 A C 2.220 179.833 177.584 0.048 0.000 1.181 74 A CA 2.338 54.378 52.037 0.005 0.000 0.627 74 A CB -1.480 17.577 19.000 0.094 0.000 0.818 74 A HN 0.457 nan 8.150 nan 0.000 0.445 75 T N -0.810 113.809 114.554 0.108 0.000 2.708 75 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 75 T C 1.924 176.731 174.700 0.178 0.000 1.037 75 T CA 1.641 63.818 62.100 0.128 0.000 1.146 75 T CB -0.637 68.317 68.868 0.143 0.000 0.865 75 T HN 0.595 nan 8.240 nan 0.000 0.435 76 C N 1.471 120.933 119.300 0.270 0.000 2.429 76 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 76 C C 2.816 178.021 174.990 0.359 0.000 1.262 76 C CA 0.370 59.659 59.018 0.452 0.000 1.733 76 C CB -0.847 27.263 27.740 0.616 0.000 2.010 76 C HN 0.531 nan 8.230 nan 0.000 0.483 77 E N -0.320 119.937 120.200 0.095 0.000 2.152 77 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 77 E C 2.156 178.890 176.600 0.223 0.000 0.983 77 E CA 0.953 57.386 56.400 0.054 0.000 0.818 77 E CB -0.428 29.142 29.700 -0.215 0.000 0.758 77 E HN 0.672 nan 8.360 nan 0.000 0.467 78 C N 0.597 120.035 119.300 0.231 0.000 2.440 78 C HA -0.012 4.448 4.460 -0.000 0.000 0.278 78 C C 2.808 177.914 174.990 0.194 0.000 1.295 78 C CA 0.182 59.381 59.018 0.303 0.000 1.738 78 C CB -1.022 26.829 27.740 0.185 0.000 1.987 78 C HN 0.362 nan 8.230 nan 0.000 0.492 79 L N 0.865 122.183 121.223 0.158 0.000 2.083 79 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 79 L C 2.833 179.830 176.870 0.211 0.000 1.083 79 L CA 1.655 56.513 54.840 0.031 0.000 0.752 79 L CB -0.646 41.310 42.059 -0.172 0.000 0.899 79 L HN 0.352 nan 8.230 nan 0.000 0.433 80 A N -0.723 122.392 122.820 0.492 0.000 1.872 80 A HA -0.249 4.071 4.320 -0.000 0.000 0.214 80 A C 2.006 179.799 177.584 0.348 0.000 1.187 80 A CA 1.133 53.465 52.037 0.491 0.000 0.614 80 A CB -1.010 18.174 19.000 0.307 0.000 0.826 80 A HN 0.616 nan 8.150 nan 0.000 0.442 81 W N 1.318 122.676 121.300 0.096 0.000 2.321 81 W HA -0.155 4.505 4.660 0.000 0.000 0.306 81 W C 1.213 177.752 176.519 0.033 0.000 1.217 81 W CA 1.858 59.232 57.345 0.048 0.000 1.257 81 W CB -0.232 29.244 29.460 0.026 0.000 1.145 81 W HN 0.149 nan 8.180 nan 0.000 0.509 82 R N 0.215 120.751 120.500 0.060 0.000 2.449 82 R HA 0.222 4.562 4.340 -0.000 0.000 0.262 82 R C 1.472 177.744 176.300 -0.046 0.000 1.006 82 R CA 0.496 56.515 56.100 -0.134 0.000 1.104 82 R CB -1.032 29.094 30.300 -0.289 0.000 1.206 82 R HN 0.298 nan 8.270 nan 0.000 0.538 83 G N 0.128 108.970 108.800 0.069 0.000 2.153 83 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 83 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 83 G C 0.847 175.795 174.900 0.080 0.000 0.994 83 G CA 0.426 45.578 45.100 0.086 0.000 0.698 83 G HN 0.258 nan 8.290 nan 0.000 0.521 84 V N -1.133 118.794 119.914 0.021 0.000 2.548 84 V HA 0.254 4.374 4.120 -0.000 0.000 0.249 84 V C 1.184 177.386 176.094 0.180 0.000 1.055 84 V CA 2.389 64.662 62.300 -0.045 0.000 1.065 84 V CB -0.684 30.919 31.823 -0.366 0.000 0.681 84 V HN 1.086 nan 8.190 nan 0.000 0.462 85 W N -1.416 119.922 121.300 0.062 0.000 2.926 85 W HA 0.576 5.236 4.660 0.000 0.000 0.361 85 W C -0.640 175.904 176.519 0.041 0.000 1.195 85 W CA -0.977 56.401 57.345 0.055 0.000 1.177 85 W CB -0.028 29.460 29.460 0.047 0.000 1.453 85 W HN -0.082 nan 8.180 nan 0.000 0.571 86 T N -1.979 112.662 114.554 0.146 0.000 2.948 86 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 86 T C 0.990 175.503 174.700 -0.311 0.000 1.019 86 T CA 0.059 62.140 62.100 -0.031 0.000 1.013 86 T CB 1.674 70.539 68.868 -0.006 0.000 1.117 86 T HN 1.210 nan 8.240 nan 0.000 0.533 87 A N 0.284 122.945 122.820 -0.265 0.000 1.972 87 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 87 A C 2.250 179.630 177.584 -0.339 0.000 1.169 87 A CA 1.208 53.029 52.037 -0.360 0.000 0.635 87 A CB -0.892 17.996 19.000 -0.186 0.000 0.810 87 A HN 0.843 nan 8.150 nan 0.000 0.446 88 E N 0.098 120.175 120.200 -0.205 0.000 2.110 88 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 88 E C 1.923 178.416 176.600 -0.178 0.000 0.988 88 E CA 1.247 57.555 56.400 -0.153 0.000 0.804 88 E CB -0.300 29.353 29.700 -0.078 0.000 0.745 88 E HN 0.776 nan 8.360 nan 0.000 0.458 89 E N 0.202 120.293 120.200 -0.181 0.000 2.077 89 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 89 E C 2.224 178.677 176.600 -0.245 0.000 0.989 89 E CA 0.749 57.080 56.400 -0.116 0.000 0.800 89 E CB -0.067 29.656 29.700 0.038 0.000 0.746 89 E HN 0.077 nan 8.360 nan 0.000 0.452 90 R N 1.158 121.273 120.500 -0.640 0.000 2.073 90 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 90 R C 2.277 178.271 176.300 -0.511 0.000 1.134 90 R CA 1.418 56.952 56.100 -0.943 0.000 0.952 90 R CB -0.003 29.343 30.300 -1.590 0.000 0.850 90 R HN 0.032 nan 8.270 nan 0.000 0.433 91 R N 0.031 120.277 120.500 -0.424 0.000 2.083 91 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 91 R C 2.542 178.717 176.300 -0.208 0.000 1.137 91 R CA 1.482 57.413 56.100 -0.281 0.000 0.951 91 R CB -0.536 29.661 30.300 -0.171 0.000 0.851 91 R HN 0.221 nan 8.270 nan 0.000 0.434 92 R N 1.947 122.337 120.500 -0.182 0.000 2.081 92 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 92 R C 1.607 177.821 176.300 -0.144 0.000 1.131 92 R CA 1.747 57.746 56.100 -0.168 0.000 0.960 92 R CB -0.032 30.200 30.300 -0.113 0.000 0.856 92 R HN 0.217 nan 8.270 nan 0.000 0.436 93 K N -0.028 120.312 120.400 -0.099 0.000 2.116 93 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 93 K C 2.215 178.794 176.600 -0.036 0.000 1.052 93 K CA 1.188 57.456 56.287 -0.031 0.000 0.952 93 K CB -0.098 32.444 32.500 0.070 0.000 0.729 93 K HN 0.268 nan 8.250 nan 0.000 0.446 94 Q N 0.696 120.441 119.800 -0.092 0.000 2.096 94 Q HA -0.050 4.290 4.340 -0.000 0.000 0.197 94 Q C 1.008 176.991 176.000 -0.029 0.000 0.964 94 Q CA 1.087 56.837 55.803 -0.089 0.000 0.838 94 Q CB 0.335 28.911 28.738 -0.270 0.000 0.906 94 Q HN 0.235 nan 8.270 nan 0.000 0.444 95 N N -1.210 117.445 118.700 -0.075 0.000 2.236 95 N HA 0.091 4.831 4.740 -0.000 0.000 0.196 95 N C 0.606 175.936 175.510 -0.300 0.000 1.114 95 N CA 0.313 53.361 53.050 -0.003 0.000 0.859 95 N CB 0.809 39.340 38.487 0.074 0.000 0.982 95 N HN 0.248 nan 8.380 nan 0.000 0.493 96 C N -0.659 118.468 119.300 -0.288 0.000 2.813 96 C HA 0.195 4.655 4.460 -0.000 0.000 0.488 96 C C 1.812 176.689 174.990 -0.188 0.000 1.357 96 C CA -0.224 58.584 59.018 -0.351 0.000 2.587 96 C CB -0.093 27.381 27.740 -0.444 0.000 3.060 96 C HN 0.169 nan 8.230 nan 0.000 0.534 97 D N 2.421 122.747 120.400 -0.124 0.000 2.263 97 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 97 D C 2.119 178.404 176.300 -0.025 0.000 0.971 97 D CA 1.464 55.425 54.000 -0.064 0.000 0.867 97 D CB -0.314 40.464 40.800 -0.036 0.000 0.929 97 D HN 0.505 nan 8.370 nan 0.000 0.492 98 V N -2.447 117.466 119.914 -0.001 0.000 2.913 98 V HA 0.164 4.284 4.120 -0.000 0.000 0.260 98 V C 1.170 177.294 176.094 0.050 0.000 1.098 98 V CA 0.782 63.111 62.300 0.048 0.000 1.121 98 V CB -1.277 30.609 31.823 0.106 0.000 0.714 98 V HN 0.243 nan 8.190 nan 0.000 0.487 99 G N -0.195 108.613 108.800 0.014 0.000 2.716 99 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 99 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 99 G C -0.101 174.843 174.900 0.074 0.000 1.337 99 G CA 0.355 45.466 45.100 0.018 0.000 0.829 99 G HN 0.653 nan 8.290 nan 0.000 0.599 100 Q N -0.054 119.780 119.800 0.057 0.000 2.082 100 Q HA -0.150 4.190 4.340 -0.000 0.000 0.211 100 Q C 2.777 178.865 176.000 0.147 0.000 1.002 100 Q CA 3.670 59.535 55.803 0.105 0.000 0.868 100 Q CB -0.705 28.075 28.738 0.070 0.000 0.931 100 Q HN 0.890 nan 8.270 nan 0.000 0.414 101 T N -0.547 114.070 114.554 0.104 0.000 2.674 101 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 101 T C 1.766 176.528 174.700 0.103 0.000 1.039 101 T CA 1.632 63.787 62.100 0.093 0.000 1.150 101 T CB -0.462 68.446 68.868 0.067 0.000 0.864 101 T HN 0.138 nan 8.240 nan 0.000 0.427 102 V N 0.370 120.350 119.914 0.110 0.000 2.515 102 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 102 V C 2.020 178.198 176.094 0.140 0.000 1.058 102 V CA 1.256 63.622 62.300 0.110 0.000 1.064 102 V CB -0.752 31.133 31.823 0.102 0.000 0.675 102 V HN 0.489 nan 8.190 nan 0.000 0.461 103 Y N 0.308 120.638 120.300 0.051 0.000 2.256 103 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 103 Y C 1.923 177.868 175.900 0.076 0.000 1.155 103 Y CA 1.700 59.835 58.100 0.059 0.000 1.203 103 Y CB 0.084 38.570 38.460 0.044 0.000 0.980 103 Y HN 0.197 nan 8.280 nan 0.000 0.530 104 L N -2.089 119.144 121.223 0.016 0.000 2.701 104 L HA 0.275 4.615 4.340 -0.000 0.000 0.238 104 L C 2.276 179.147 176.870 0.002 0.000 1.106 104 L CA 0.534 55.345 54.840 -0.049 0.000 0.898 104 L CB 0.029 42.112 42.059 0.040 0.000 1.188 104 L HN 0.173 nan 8.230 nan 0.000 0.508 105 G N -0.277 108.544 108.800 0.036 0.000 2.492 105 G HA2 0.066 4.026 3.960 -0.000 0.000 0.214 105 G HA3 0.066 4.026 3.960 -0.000 0.000 0.214 105 G C 0.876 175.805 174.900 0.050 0.000 1.147 105 G CA 0.083 45.210 45.100 0.045 0.000 0.809 105 G HN -0.064 nan 8.290 nan 0.000 0.533 106 M N 0.508 120.141 119.600 0.055 0.000 2.471 106 M HA 0.398 4.878 4.480 -0.000 0.000 0.309 106 M C -2.467 173.892 176.300 0.098 0.000 1.186 106 M CA -2.326 53.023 55.300 0.082 0.000 1.008 106 M CB 1.112 33.769 32.600 0.095 0.000 1.551 106 M HN -0.202 nan 8.290 nan 0.000 0.477 107 P HA 0.087 nan 4.420 nan 0.000 0.274 107 P C 0.348 177.800 177.300 0.253 0.000 1.231 107 P CA -0.174 63.052 63.100 0.211 0.000 0.790 107 P CB 0.458 32.332 31.700 0.291 0.000 0.951 108 Y N 1.986 122.335 120.300 0.080 0.000 2.002 108 Y HA -0.352 4.198 4.550 -0.000 0.000 0.268 108 Y C 1.772 177.783 175.900 0.186 0.000 1.177 108 Y CA 1.972 60.100 58.100 0.047 0.000 1.111 108 Y CB -1.102 37.285 38.460 -0.120 0.000 0.952 108 Y HN 0.316 nan 8.280 nan 0.000 0.491 109 Y N 0.439 120.875 120.300 0.227 0.000 2.497 109 Y HA 0.009 4.559 4.550 0.000 0.000 0.292 109 Y C 2.557 178.722 175.900 0.441 0.000 1.137 109 Y CA 0.875 59.040 58.100 0.109 0.000 1.285 109 Y CB -0.948 37.426 38.460 -0.142 0.000 0.991 109 Y HN 0.309 nan 8.280 nan 0.000 0.556 110 G N -0.306 108.855 108.800 0.603 0.000 2.422 110 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 110 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 110 G C 1.848 176.952 174.900 0.340 0.000 1.146 110 G CA 0.538 45.911 45.100 0.455 0.000 0.769 110 G HN 0.293 nan 8.290 nan 0.000 0.547 111 R N -0.983 119.701 120.500 0.307 0.000 2.092 111 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 111 R C 2.360 178.831 176.300 0.285 0.000 1.119 111 R CA 1.122 57.362 56.100 0.233 0.000 0.970 111 R CB -0.310 30.086 30.300 0.161 0.000 0.864 111 R HN 0.456 nan 8.270 nan 0.000 0.440 112 W N 0.827 122.197 121.300 0.116 0.000 2.358 112 W HA -0.162 4.498 4.660 -0.000 0.000 0.303 112 W C 2.030 178.711 176.519 0.269 0.000 1.208 112 W CA 0.679 58.136 57.345 0.187 0.000 1.274 112 W CB -0.711 28.916 29.460 0.279 0.000 1.138 112 W HN 0.077 nan 8.180 nan 0.000 0.515 113 L N -0.023 121.528 121.223 0.546 0.000 2.027 113 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 113 L C 2.135 179.158 176.870 0.254 0.000 1.074 113 L CA 1.840 56.913 54.840 0.388 0.000 0.745 113 L CB -1.257 41.019 42.059 0.362 0.000 0.898 113 L HN -0.021 nan 8.230 nan 0.000 0.433 114 L N -0.984 120.370 121.223 0.217 0.000 2.079 114 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 114 L C 2.262 179.223 176.870 0.152 0.000 1.081 114 L CA 1.845 56.775 54.840 0.149 0.000 0.752 114 L CB -0.969 41.167 42.059 0.129 0.000 0.896 114 L HN 0.305 nan 8.230 nan 0.000 0.433 115 T N -0.507 114.165 114.554 0.197 0.000 2.904 115 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 115 T C 1.984 176.837 174.700 0.255 0.000 1.059 115 T CA 0.990 63.224 62.100 0.223 0.000 1.137 115 T CB -0.096 68.903 68.868 0.220 0.000 0.879 115 T HN 0.432 nan 8.240 nan 0.000 0.467 116 A N 1.573 124.548 122.820 0.259 0.000 1.898 116 A HA 0.200 4.519 4.320 -0.000 0.000 0.216 116 A C 2.639 180.212 177.584 -0.018 0.000 1.181 116 A CA 1.685 53.785 52.037 0.106 0.000 0.620 116 A CB -1.067 18.051 19.000 0.197 0.000 0.819 116 A HN 0.490 nan 8.150 nan 0.000 0.442 117 A N -0.269 122.582 122.820 0.051 0.000 1.902 117 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 117 A C 2.175 179.762 177.584 0.005 0.000 1.181 117 A CA 2.062 54.113 52.037 0.023 0.000 0.623 117 A CB -0.454 18.575 19.000 0.048 0.000 0.818 117 A HN 0.459 nan 8.150 nan 0.000 0.443 118 R N -0.158 120.363 120.500 0.035 0.000 2.083 118 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 118 R C 1.870 178.173 176.300 0.004 0.000 1.137 118 R CA 1.689 57.809 56.100 0.033 0.000 0.951 118 R CB -0.581 29.764 30.300 0.075 0.000 0.851 118 R HN 0.442 nan 8.270 nan 0.000 0.434 119 I N 0.556 121.103 120.570 -0.038 0.000 2.361 119 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 119 I C 1.616 177.694 176.117 -0.065 0.000 1.133 119 I CA 1.340 62.583 61.300 -0.096 0.000 1.413 119 I CB -0.484 37.261 38.000 -0.425 0.000 1.073 119 I HN 0.295 nan 8.210 nan 0.000 0.424 120 L N -0.516 120.667 121.223 -0.067 0.000 2.083 120 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 120 L C 2.511 179.395 176.870 0.024 0.000 1.083 120 L CA 0.949 55.811 54.840 0.036 0.000 0.752 120 L CB -0.769 41.287 42.059 -0.005 0.000 0.899 120 L HN 0.047 nan 8.230 nan 0.000 0.433 121 V N -0.759 119.141 119.914 -0.024 0.000 2.379 121 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 121 V C 2.060 178.111 176.094 -0.072 0.000 1.035 121 V CA 1.490 63.759 62.300 -0.051 0.000 1.035 121 V CB -0.412 31.378 31.823 -0.055 0.000 0.673 121 V HN 0.362 nan 8.190 nan 0.000 0.457 122 D N 0.392 120.760 120.400 -0.053 0.000 2.178 122 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 122 D C 1.947 178.180 176.300 -0.110 0.000 0.980 122 D CA 1.205 55.170 54.000 -0.058 0.000 0.842 122 D CB -0.089 40.702 40.800 -0.016 0.000 0.948 122 D HN 0.394 nan 8.370 nan 0.000 0.472 123 K N 0.235 120.535 120.400 -0.166 0.000 2.417 123 K HA 0.085 4.405 4.320 -0.000 0.000 0.196 123 K C 0.018 176.271 176.600 -0.580 0.000 1.023 123 K CA -0.035 56.037 56.287 -0.358 0.000 1.122 123 K CB 0.432 32.696 32.500 -0.392 0.000 0.850 123 K HN 0.064 nan 8.250 nan 0.000 0.521 124 Q N -1.139 118.457 119.800 -0.340 0.000 2.481 124 Q HA -0.212 4.128 4.340 -0.000 0.000 0.272 124 Q C 0.107 175.937 176.000 -0.284 0.000 1.157 124 Q CA 0.320 55.960 55.803 -0.272 0.000 0.935 124 Q CB -1.667 26.931 28.738 -0.234 0.000 1.338 124 Q HN 0.280 nan 8.270 nan 0.000 0.494 125 F N -0.563 119.345 119.950 -0.069 0.000 2.456 125 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 125 F C 1.408 177.169 175.800 -0.065 0.000 1.104 125 F CA 0.924 58.882 58.000 -0.071 0.000 1.435 125 F CB 0.591 39.536 39.000 -0.092 0.000 1.078 125 F HN 0.185 nan 8.300 nan 0.000 0.546 126 V N -3.131 116.828 119.914 0.075 0.000 3.087 126 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 126 V C -0.237 175.839 176.094 -0.029 0.000 1.187 126 V CA -0.782 61.530 62.300 0.020 0.000 0.999 126 V CB 1.293 33.125 31.823 0.016 0.000 1.049 126 V HN 0.038 nan 8.190 nan 0.000 0.431 127 T N 0.933 115.461 114.554 -0.043 0.000 2.874 127 T HA 0.471 4.821 4.350 -0.000 0.000 0.281 127 T C 0.871 175.505 174.700 -0.110 0.000 0.994 127 T CA 0.100 62.157 62.100 -0.071 0.000 1.015 127 T CB 1.450 70.282 68.868 -0.060 0.000 1.028 127 T HN 1.069 nan 8.240 nan 0.000 0.523 128 L N 1.511 122.637 121.223 -0.160 0.000 2.131 128 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 128 L C 2.561 179.201 176.870 -0.382 0.000 1.092 128 L CA 1.996 56.650 54.840 -0.310 0.000 0.759 128 L CB -1.435 40.421 42.059 -0.339 0.000 0.903 128 L HN 0.968 nan 8.230 nan 0.000 0.435 129 T N -0.677 113.760 114.554 -0.195 0.000 2.746 129 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 129 T C 1.697 176.376 174.700 -0.036 0.000 1.039 129 T CA 1.748 63.796 62.100 -0.086 0.000 1.142 129 T CB -0.180 68.667 68.868 -0.035 0.000 0.866 129 T HN 0.472 nan 8.240 nan 0.000 0.444 130 E N 0.416 120.590 120.200 -0.044 0.000 2.072 130 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 130 E C 2.138 178.737 176.600 -0.001 0.000 0.985 130 E CA 0.717 57.108 56.400 -0.014 0.000 0.801 130 E CB -0.217 29.473 29.700 -0.016 0.000 0.750 130 E HN 0.217 nan 8.360 nan 0.000 0.452 131 L N 0.691 121.896 121.223 -0.029 0.000 2.017 131 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 131 L C 1.962 178.891 176.870 0.098 0.000 1.073 131 L CA 1.984 56.828 54.840 0.008 0.000 0.745 131 L CB -0.551 41.491 42.059 -0.027 0.000 0.894 131 L HN 0.182 nan 8.230 nan 0.000 0.432 132 H N -0.897 118.170 119.070 -0.004 0.000 2.352 132 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 132 H C 1.783 177.108 175.328 -0.006 0.000 1.097 132 H CA 1.119 57.163 56.048 -0.006 0.000 1.311 132 H CB 0.111 29.870 29.762 -0.006 0.000 1.377 132 H HN 0.421 nan 8.280 nan 0.000 0.504 133 N N 0.756 119.532 118.700 0.126 0.000 2.244 133 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 133 N C 1.888 177.424 175.510 0.043 0.000 1.016 133 N CA 0.858 53.946 53.050 0.064 0.000 0.866 133 N CB -0.133 38.379 38.487 0.043 0.000 0.980 133 N HN 0.228 nan 8.380 nan 0.000 0.430 134 K N 1.458 121.884 120.400 0.043 0.000 2.057 134 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 134 K C 1.841 178.457 176.600 0.026 0.000 1.050 134 K CA 0.837 57.141 56.287 0.029 0.000 0.935 134 K CB -0.383 32.133 32.500 0.027 0.000 0.715 134 K HN 0.136 nan 8.250 nan 0.000 0.439 135 I N -0.066 120.525 120.570 0.035 0.000 2.226 135 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 135 I C 2.009 178.126 176.117 0.001 0.000 1.100 135 I CA 0.870 62.179 61.300 0.015 0.000 1.374 135 I CB -0.190 37.821 38.000 0.019 0.000 1.057 135 I HN -0.051 nan 8.210 nan 0.000 0.413 136 V N 0.637 120.555 119.914 0.006 0.000 2.295 136 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 136 V C 2.591 178.686 176.094 0.000 0.000 1.049 136 V CA 1.967 64.265 62.300 -0.003 0.000 1.024 136 V CB -0.662 31.162 31.823 0.001 0.000 0.648 136 V HN 0.476 nan 8.190 nan 0.000 0.447 137 E N -0.289 119.916 120.200 0.008 0.000 2.110 137 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 137 E C 2.112 178.716 176.600 0.007 0.000 0.988 137 E CA 1.538 57.943 56.400 0.008 0.000 0.804 137 E CB -0.116 29.591 29.700 0.012 0.000 0.745 137 E HN 0.465 nan 8.360 nan 0.000 0.458 138 M N 0.552 120.156 119.600 0.007 0.000 2.132 138 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 138 M C 2.160 178.460 176.300 -0.001 0.000 1.065 138 M CA 1.407 56.711 55.300 0.007 0.000 1.122 138 M CB -0.086 32.516 32.600 0.004 0.000 1.365 138 M HN -0.049 nan 8.290 nan 0.000 0.411 139 R N -0.402 120.092 120.500 -0.010 0.000 2.081 139 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 139 R C 2.059 178.354 176.300 -0.009 0.000 1.131 139 R CA 1.855 57.946 56.100 -0.016 0.000 0.960 139 R CB -0.453 29.833 30.300 -0.022 0.000 0.856 139 R HN 0.533 nan 8.270 nan 0.000 0.436 140 E N 0.055 120.252 120.200 -0.005 0.000 2.106 140 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 140 E C 2.070 178.672 176.600 0.003 0.000 0.984 140 E CA 0.646 57.045 56.400 -0.002 0.000 0.806 140 E CB -0.103 29.596 29.700 -0.000 0.000 0.750 140 E HN 0.238 nan 8.360 nan 0.000 0.458 141 R N 0.927 121.431 120.500 0.006 0.000 2.083 141 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 141 R C 2.327 178.635 176.300 0.013 0.000 1.137 141 R CA 1.438 57.545 56.100 0.012 0.000 0.951 141 R CB -0.237 30.074 30.300 0.017 0.000 0.851 141 R HN 0.036 nan 8.270 nan 0.000 0.434 142 V N 0.738 120.658 119.914 0.011 0.000 2.261 142 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 142 V C 2.456 178.554 176.094 0.007 0.000 1.047 142 V CA 2.004 64.311 62.300 0.011 0.000 1.015 142 V CB -0.782 31.043 31.823 0.003 0.000 0.642 142 V HN 0.558 nan 8.190 nan 0.000 0.446 143 A N 0.637 123.458 122.820 0.001 0.000 1.940 143 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 143 A C 2.505 180.090 177.584 0.003 0.000 1.176 143 A CA 2.314 54.351 52.037 0.000 0.000 0.631 143 A CB -0.733 18.265 19.000 -0.004 0.000 0.814 143 A HN 0.708 nan 8.150 nan 0.000 0.446 144 S N -1.951 113.751 115.700 0.004 0.000 2.453 144 S HA 0.302 4.772 4.470 -0.000 0.000 0.231 144 S C 1.529 176.133 174.600 0.007 0.000 1.005 144 S CA 1.324 59.527 58.200 0.005 0.000 0.949 144 S CB -0.366 62.837 63.200 0.005 0.000 0.774 144 S HN 1.975 nan 8.310 nan 0.000 0.510 145 G N 1.456 110.262 108.800 0.009 0.000 2.159 145 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.227 145 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.227 145 G C 0.584 175.492 174.900 0.013 0.000 0.986 145 G CA 0.260 45.366 45.100 0.011 0.000 0.651 145 G HN 0.760 nan 8.290 nan 0.000 0.523 146 Q N 0.212 120.020 119.800 0.014 0.000 2.444 146 Q HA 0.474 4.814 4.340 -0.000 0.000 0.206 146 Q C 1.213 177.225 176.000 0.019 0.000 0.948 146 Q CA 0.753 56.565 55.803 0.014 0.000 0.946 146 Q CB 0.379 29.125 28.738 0.012 0.000 1.027 146 Q HN 2.037 nan 8.270 nan 0.000 0.513 147 G N 0.954 109.769 108.800 0.025 0.000 2.707 147 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 147 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 147 G C -1.481 173.448 174.900 0.049 0.000 1.315 147 G CA -0.373 44.748 45.100 0.035 0.000 0.832 147 G HN 0.324 nan 8.290 nan 0.000 0.573 148 L N 1.881 123.149 121.223 0.075 0.000 2.492 148 L HA 0.661 5.001 4.340 -0.000 0.000 0.258 148 L C 1.230 178.186 176.870 0.143 0.000 1.028 148 L CA 1.685 56.595 54.840 0.116 0.000 0.900 148 L CB 0.767 42.912 42.059 0.143 0.000 1.191 148 L HN 2.811 nan 8.230 nan 0.000 0.459 149 G N 3.565 112.409 108.800 0.074 0.000 2.661 149 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.327 149 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.327 149 G C 0.624 175.478 174.900 -0.076 0.000 1.320 149 G CA 0.803 45.902 45.100 -0.002 0.000 0.997 149 G HN 0.929 nan 8.290 nan 0.000 0.543 150 E N 0.006 120.052 120.200 -0.255 0.000 2.489 150 E HA 0.212 4.562 4.350 -0.000 0.000 0.193 150 E C 1.702 178.147 176.600 -0.259 0.000 1.057 150 E CA 0.722 56.962 56.400 -0.267 0.000 0.866 150 E CB -0.016 29.490 29.700 -0.324 0.000 0.916 150 E HN 0.678 nan 8.360 nan 0.000 0.500 151 Y N 0.793 121.115 120.300 0.037 0.000 2.347 151 Y HA 0.250 4.800 4.550 -0.000 0.000 0.294 151 Y C 0.735 176.653 175.900 0.030 0.000 1.117 151 Y CA 0.081 58.207 58.100 0.042 0.000 1.184 151 Y CB 0.483 38.971 38.460 0.047 0.000 1.047 151 Y HN 0.076 nan 8.280 nan 0.000 0.546 152 L N 2.040 123.360 121.223 0.161 0.000 2.528 152 L HA 0.528 4.868 4.340 -0.000 0.000 0.267 152 L C -2.984 173.921 176.870 0.057 0.000 0.961 152 L CA -2.247 52.651 54.840 0.097 0.000 0.866 152 L CB 1.692 43.807 42.059 0.093 0.000 1.248 152 L HN -0.272 nan 8.230 nan 0.000 0.404 153 P HA 0.356 nan 4.420 nan 0.000 0.274 153 P C -2.712 174.602 177.300 0.023 0.000 1.237 153 P CA -1.309 61.804 63.100 0.023 0.000 0.793 153 P CB -0.065 31.645 31.700 0.016 0.000 0.977 154 P HA 0.144 nan 4.420 nan 0.000 0.270 154 P C -0.057 177.251 177.300 0.013 0.000 1.223 154 P CA -0.005 63.104 63.100 0.015 0.000 0.785 154 P CB 0.333 32.040 31.700 0.011 0.000 0.923 155 K N 1.157 121.564 120.400 0.012 0.000 2.326 155 K HA 0.418 4.738 4.320 -0.000 0.000 0.275 155 K C 0.415 177.020 176.600 0.008 0.000 1.018 155 K CA -0.221 56.072 56.287 0.011 0.000 0.962 155 K CB 0.441 32.946 32.500 0.010 0.000 0.953 155 K HN 0.475 nan 8.250 nan 0.000 0.475 156 A N 4.273 127.098 122.820 0.008 0.000 2.930 156 A HA 0.315 4.635 4.320 -0.000 0.000 0.213 156 A C -0.404 177.183 177.584 0.005 0.000 2.276 156 A CA 0.611 52.652 52.037 0.006 0.000 1.182 156 A CB 0.012 19.015 19.000 0.006 0.000 1.301 156 A HN 0.835 nan 8.150 nan 0.000 0.481 157 K N 0.000 120.403 120.400 0.005 0.000 2.780 157 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 157 K CA 0.000 56.290 56.287 0.004 0.000 0.838 157 K CB 0.000 32.502 32.500 0.004 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543