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 3hvx_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVC AASVRKFNQL ATEIDNTVVL SISADLPFAQ SRFSGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAVLKA 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 0.000 174.574 174.600 -0.044 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 3 Q N -0.469 119.300 119.800 -0.051 0.000 2.484 3 Q HA 0.789 5.134 4.340 0.007 0.000 0.285 3 Q C -1.490 174.469 176.000 -0.068 0.000 1.097 3 Q CA -0.938 54.833 55.803 -0.054 0.000 0.802 3 Q CB 2.460 31.163 28.738 -0.057 0.000 1.444 3 Q HN 0.717 nan 8.270 nan 0.000 0.429 4 T N 1.015 115.523 114.554 -0.077 0.000 2.881 4 T HA 0.529 4.883 4.350 0.007 0.000 0.291 4 T C -0.416 174.175 174.700 -0.181 0.000 0.990 4 T CA -0.560 61.459 62.100 -0.136 0.000 0.976 4 T CB 1.079 69.865 68.868 -0.136 0.000 0.970 4 T HN 0.478 nan 8.240 nan 0.000 0.438 5 V N 1.535 121.311 119.914 -0.230 0.000 3.485 5 V HA 0.816 4.940 4.120 0.007 0.000 0.293 5 V C -1.114 174.669 176.094 -0.518 0.000 1.253 5 V CA -0.862 61.312 62.300 -0.212 0.000 0.991 5 V CB 1.370 33.160 31.823 -0.056 0.000 1.252 5 V HN 0.903 nan 8.190 nan 0.000 0.473 6 H N -0.443 118.659 119.070 0.053 0.000 2.894 6 H HA 0.773 5.333 4.556 0.007 0.000 0.367 6 H C -1.752 173.688 175.328 0.188 0.000 1.144 6 H CA -0.149 55.951 56.048 0.087 0.000 1.180 6 H CB 2.059 31.849 29.762 0.048 0.000 1.758 6 H HN 0.780 nan 8.280 nan 0.000 0.541 7 F N 3.484 123.485 119.950 0.084 0.000 2.653 7 F HA 0.183 4.713 4.527 0.006 0.000 0.327 7 F C -0.679 175.148 175.800 0.044 0.000 1.195 7 F CA -0.840 57.189 58.000 0.048 0.000 0.993 7 F CB 1.241 40.250 39.000 0.016 0.000 1.259 7 F HN 0.812 nan 8.300 nan 0.000 0.478 8 Q N 3.821 123.379 119.800 -0.403 0.000 2.451 8 Q HA -0.169 4.175 4.340 0.007 0.000 0.305 8 Q C 0.757 176.645 176.000 -0.186 0.000 1.345 8 Q CA 1.039 56.582 55.803 -0.434 0.000 0.854 8 Q CB -2.408 25.850 28.738 -0.800 0.000 1.162 8 Q HN 2.140 nan 8.270 nan 0.000 0.440 9 G N -0.385 108.376 108.800 -0.063 0.000 2.159 9 G HA2 -0.328 3.636 3.960 0.007 0.000 0.256 9 G HA3 -0.328 3.636 3.960 0.007 0.000 0.256 9 G C -0.169 174.759 174.900 0.046 0.000 0.977 9 G CA 0.249 45.344 45.100 -0.009 0.000 0.652 9 G HN 0.698 nan 8.290 nan 0.000 0.531 10 N N 1.212 119.956 118.700 0.072 0.000 2.238 10 N HA 0.589 5.333 4.740 0.007 0.000 0.302 10 N C -2.776 172.796 175.510 0.102 0.000 1.072 10 N CA -1.757 51.343 53.050 0.084 0.000 0.792 10 N CB 2.784 41.300 38.487 0.050 0.000 1.425 10 N HN 0.024 nan 8.380 nan 0.000 0.478 11 P HA 0.055 nan 4.420 nan 0.000 0.271 11 P C -0.957 176.293 177.300 -0.083 0.000 1.216 11 P CA -0.037 62.988 63.100 -0.126 0.000 0.776 11 P CB 0.979 32.634 31.700 -0.075 0.000 0.881 12 V N 3.085 122.913 119.914 -0.143 0.000 2.525 12 V HA 0.213 4.337 4.120 0.007 0.000 0.299 12 V C 0.273 176.309 176.094 -0.097 0.000 1.034 12 V CA -0.423 61.833 62.300 -0.074 0.000 0.863 12 V CB 1.889 33.686 31.823 -0.043 0.000 0.999 12 V HN 0.499 nan 8.190 nan 0.000 0.423 13 T N 4.602 119.116 114.554 -0.066 0.000 2.832 13 T HA 0.514 4.868 4.350 0.007 0.000 0.296 13 T C -0.138 174.527 174.700 -0.059 0.000 0.968 13 T CA -0.189 61.873 62.100 -0.063 0.000 1.107 13 T CB 1.275 70.117 68.868 -0.044 0.000 0.916 13 T HN 0.382 nan 8.240 nan 0.000 0.517 14 V N 2.569 122.446 119.914 -0.063 0.000 2.448 14 V HA 0.660 4.784 4.120 0.007 0.000 0.295 14 V C 0.441 176.502 176.094 -0.054 0.000 1.025 14 V CA -1.300 60.964 62.300 -0.059 0.000 0.859 14 V CB 1.468 33.252 31.823 -0.065 0.000 0.988 14 V HN 1.105 nan 8.190 nan 0.000 0.431 15 A N 4.641 127.430 122.820 -0.051 0.000 2.407 15 A HA 0.590 4.914 4.320 0.007 0.000 0.248 15 A C 0.791 178.341 177.584 -0.056 0.000 1.082 15 A CA 0.116 52.124 52.037 -0.048 0.000 0.785 15 A CB -0.145 18.830 19.000 -0.041 0.000 1.020 15 A HN 1.084 nan 8.150 nan 0.000 0.489 16 N N -0.691 117.977 118.700 -0.053 0.000 1.210 16 N HA -0.201 4.543 4.740 0.007 0.000 0.127 16 N C -0.078 175.392 175.510 -0.065 0.000 0.844 16 N CA 1.565 54.579 53.050 -0.059 0.000 0.899 16 N CB -1.390 37.056 38.487 -0.069 0.000 1.086 16 N HN 1.526 nan 8.380 nan 0.000 0.588 17 S N -0.593 115.060 115.700 -0.079 0.000 2.541 17 S HA 0.618 5.093 4.470 0.007 0.000 0.271 17 S C -0.316 174.224 174.600 -0.100 0.000 1.133 17 S CA -0.853 57.298 58.200 -0.081 0.000 0.876 17 S CB 2.265 65.421 63.200 -0.073 0.000 1.105 17 S HN 0.672 nan 8.310 nan 0.000 0.470 18 I N 3.278 123.792 120.570 -0.093 0.000 2.618 18 I HA 0.205 4.380 4.170 0.007 0.000 0.284 18 I C -1.976 174.073 176.117 -0.112 0.000 1.146 18 I CA -1.845 59.397 61.300 -0.096 0.000 1.425 18 I CB 0.807 38.758 38.000 -0.082 0.000 1.383 18 I HN 0.453 nan 8.210 nan 0.000 0.562 19 P HA -0.027 nan 4.420 nan 0.000 0.261 19 P C -1.278 175.961 177.300 -0.101 0.000 1.183 19 P CA 0.269 63.288 63.100 -0.135 0.000 0.761 19 P CB 0.414 32.008 31.700 -0.178 0.000 0.785 20 Q N 1.416 121.161 119.800 -0.091 0.000 2.256 20 Q HA 0.505 4.850 4.340 0.007 0.000 0.232 20 Q C 0.344 176.308 176.000 -0.060 0.000 0.965 20 Q CA -0.889 54.861 55.803 -0.087 0.000 0.908 20 Q CB 0.796 29.488 28.738 -0.076 0.000 1.209 20 Q HN 0.540 nan 8.270 nan 0.000 0.489 21 A N 0.449 123.237 122.820 -0.054 0.000 2.567 21 A HA 0.357 4.681 4.320 0.007 0.000 0.240 21 A C 1.100 178.681 177.584 -0.005 0.000 1.053 21 A CA 0.948 52.978 52.037 -0.012 0.000 0.755 21 A CB -0.818 18.187 19.000 0.008 0.000 0.978 21 A HN 0.971 nan 8.150 nan 0.000 0.507 22 G N 1.622 110.427 108.800 0.009 0.000 2.195 22 G HA2 -0.185 3.779 3.960 0.007 0.000 0.224 22 G HA3 -0.185 3.779 3.960 0.007 0.000 0.224 22 G C 0.519 175.417 174.900 -0.003 0.000 0.990 22 G CA 0.244 45.349 45.100 0.007 0.000 0.639 22 G HN 1.181 nan 8.290 nan 0.000 0.514 23 S N 0.715 116.405 115.700 -0.016 0.000 2.549 23 S HA 0.441 4.916 4.470 0.007 0.000 0.283 23 S C 0.514 175.102 174.600 -0.021 0.000 1.320 23 S CA 0.109 58.289 58.200 -0.033 0.000 1.058 23 S CB 1.348 64.510 63.200 -0.063 0.000 0.882 23 S HN 0.581 nan 8.310 nan 0.000 0.498 24 K N 2.712 123.097 120.400 -0.024 0.000 2.383 24 K HA 0.336 4.661 4.320 0.007 0.000 0.286 24 K C -0.083 176.503 176.600 -0.023 0.000 1.051 24 K CA -0.090 56.191 56.287 -0.010 0.000 0.974 24 K CB 0.112 32.607 32.500 -0.008 0.000 0.968 24 K HN 0.584 nan 8.250 nan 0.000 0.475 25 A N 5.182 128.018 122.820 0.025 0.000 2.450 25 A HA 0.133 4.458 4.320 0.007 0.000 0.255 25 A C -0.263 177.364 177.584 0.072 0.000 1.096 25 A CA -0.180 51.892 52.037 0.057 0.000 0.778 25 A CB -0.016 19.116 19.000 0.220 0.000 1.031 25 A HN 0.842 nan 8.150 nan 0.000 0.494 26 Q N 0.940 120.746 119.800 0.009 0.000 2.368 26 Q HA 0.336 4.680 4.340 0.007 0.000 0.237 26 Q C 0.692 176.877 176.000 0.308 0.000 0.987 26 Q CA 0.081 55.953 55.803 0.115 0.000 0.896 26 Q CB 0.604 29.370 28.738 0.047 0.000 1.241 26 Q HN 0.864 nan 8.270 nan 0.000 0.485 27 T N -0.641 114.017 114.554 0.173 0.000 2.900 27 T HA 0.410 4.764 4.350 0.007 0.000 0.307 27 T C -0.287 174.573 174.700 0.266 0.000 1.065 27 T CA -0.409 61.740 62.100 0.082 0.000 1.105 27 T CB 0.106 68.993 68.868 0.032 0.000 0.979 27 T HN 0.440 nan 8.240 nan 0.000 0.544 28 F N -1.834 118.244 119.950 0.213 0.000 2.685 28 F HA 0.774 5.305 4.527 0.008 0.000 0.315 28 F C -0.856 175.001 175.800 0.094 0.000 1.126 28 F CA -1.296 56.824 58.000 0.200 0.000 0.950 28 F CB 1.225 40.405 39.000 0.299 0.000 1.360 28 F HN 0.574 nan 8.300 nan 0.000 0.469 29 T N 2.741 117.528 114.554 0.389 0.000 2.879 29 T HA 0.737 5.091 4.350 0.007 0.000 0.290 29 T C -0.830 173.964 174.700 0.156 0.000 0.993 29 T CA -0.461 61.781 62.100 0.237 0.000 0.975 29 T CB 1.240 70.170 68.868 0.103 0.000 0.981 29 T HN 0.617 nan 8.240 nan 0.000 0.439 30 L N 1.984 123.283 121.223 0.127 0.000 2.283 30 L HA 0.788 5.132 4.340 0.007 0.000 0.259 30 L C -0.771 176.102 176.870 0.005 0.000 1.027 30 L CA -1.404 53.418 54.840 -0.029 0.000 0.828 30 L CB 2.091 44.029 42.059 -0.202 0.000 1.380 30 L HN 0.290 nan 8.230 nan 0.000 0.425 31 V N 0.850 120.760 119.914 -0.007 0.000 2.398 31 V HA 0.607 4.732 4.120 0.007 0.000 0.286 31 V C 0.454 176.575 176.094 0.044 0.000 1.026 31 V CA -0.546 61.779 62.300 0.041 0.000 0.868 31 V CB 1.303 33.190 31.823 0.107 0.000 0.982 31 V HN 0.882 nan 8.190 nan 0.000 0.443 32 A N 4.786 127.634 122.820 0.047 0.000 2.251 32 A HA 0.374 4.698 4.320 0.007 0.000 0.278 32 A C 1.431 179.025 177.584 0.018 0.000 1.206 32 A CA 0.162 52.224 52.037 0.042 0.000 0.822 32 A CB 0.225 19.258 19.000 0.056 0.000 1.187 32 A HN 0.967 nan 8.150 nan 0.000 0.504 33 K N -0.647 119.767 120.400 0.023 0.000 2.211 33 K HA -0.132 4.193 4.320 0.007 0.000 0.203 33 K C 0.108 176.737 176.600 0.047 0.000 1.050 33 K CA 1.756 58.055 56.287 0.020 0.000 0.945 33 K CB -0.207 32.315 32.500 0.037 0.000 0.732 33 K HN 0.651 nan 8.250 nan 0.000 0.451 34 D N 1.263 121.695 120.400 0.053 0.000 2.342 34 D HA 0.019 4.663 4.640 0.007 0.000 0.221 34 D C 0.777 177.124 176.300 0.077 0.000 1.101 34 D CA -0.164 53.879 54.000 0.072 0.000 0.837 34 D CB -0.120 40.715 40.800 0.057 0.000 0.938 34 D HN 0.372 nan 8.370 nan 0.000 0.508 35 L N -0.595 120.664 121.223 0.061 0.000 4.800 35 L HA -0.201 4.143 4.340 0.007 0.000 0.412 35 L C 0.058 176.972 176.870 0.073 0.000 1.063 35 L CA 0.510 55.398 54.840 0.081 0.000 1.114 35 L CB -2.508 39.623 42.059 0.121 0.000 2.089 35 L HN 0.263 nan 8.230 nan 0.000 0.686 36 S N -1.231 114.501 115.700 0.054 0.000 2.632 36 S HA 0.579 5.053 4.470 0.007 0.000 0.271 36 S C -0.057 174.563 174.600 0.034 0.000 1.260 36 S CA -0.951 57.272 58.200 0.039 0.000 1.010 36 S CB 2.156 65.373 63.200 0.029 0.000 0.965 36 S HN 0.112 nan 8.310 nan 0.000 0.534 37 D N 0.896 121.309 120.400 0.022 0.000 2.264 37 D HA 0.488 5.132 4.640 0.007 0.000 0.250 37 D C -0.738 175.575 176.300 0.022 0.000 1.113 37 D CA -0.175 53.837 54.000 0.020 0.000 0.871 37 D CB 1.506 42.311 40.800 0.008 0.000 1.167 37 D HN 0.328 nan 8.370 nan 0.000 0.447 38 V N 2.265 122.210 119.914 0.051 0.000 2.540 38 V HA 0.446 4.570 4.120 0.007 0.000 0.302 38 V C 0.522 176.682 176.094 0.111 0.000 1.035 38 V CA -0.662 61.676 62.300 0.063 0.000 0.873 38 V CB 1.938 33.840 31.823 0.131 0.000 0.992 38 V HN 0.712 nan 8.190 nan 0.000 0.428 39 T N 1.719 116.283 114.554 0.018 0.000 2.949 39 T HA 0.493 4.847 4.350 0.007 0.000 0.287 39 T C 0.814 175.438 174.700 -0.127 0.000 1.034 39 T CA -0.559 61.516 62.100 -0.042 0.000 1.018 39 T CB 1.588 70.400 68.868 -0.092 0.000 1.135 39 T HN 0.327 nan 8.240 nan 0.000 0.532 40 L N 1.824 122.731 121.223 -0.526 0.000 2.079 40 L HA 0.190 4.534 4.340 0.007 0.000 0.210 40 L C 2.514 179.337 176.870 -0.079 0.000 1.081 40 L CA 2.507 57.082 54.840 -0.443 0.000 0.752 40 L CB -1.299 40.250 42.059 -0.850 0.000 0.896 40 L HN 0.983 nan 8.230 nan 0.000 0.433 41 G N -1.452 107.262 108.800 -0.144 0.000 2.479 41 G HA2 -0.333 3.631 3.960 0.007 0.000 0.220 41 G HA3 -0.333 3.631 3.960 0.007 0.000 0.220 41 G C 1.481 176.293 174.900 -0.147 0.000 1.115 41 G CA 0.712 45.753 45.100 -0.098 0.000 0.757 41 G HN 0.571 nan 8.290 nan 0.000 0.560 42 Q N -0.726 118.909 119.800 -0.276 0.000 2.234 42 Q HA -0.085 4.259 4.340 0.007 0.000 0.206 42 Q C 0.934 176.584 176.000 -0.582 0.000 0.980 42 Q CA 1.006 56.503 55.803 -0.511 0.000 0.869 42 Q CB -0.146 28.088 28.738 -0.841 0.000 0.912 42 Q HN 0.569 nan 8.270 nan 0.000 0.436 43 F N -0.053 119.886 119.950 -0.019 0.000 2.668 43 F HA 0.398 4.930 4.527 0.008 0.000 0.297 43 F C 0.463 176.263 175.800 -0.000 0.000 1.124 43 F CA -0.405 57.596 58.000 0.002 0.000 1.353 43 F CB -0.131 38.883 39.000 0.023 0.000 0.992 43 F HN -0.072 nan 8.300 nan 0.000 0.524 44 A N 0.759 123.614 122.820 0.060 0.000 2.581 44 A HA 0.312 4.637 4.320 0.007 0.000 0.257 44 A C 1.594 179.211 177.584 0.056 0.000 1.022 44 A CA 1.268 53.330 52.037 0.043 0.000 0.812 44 A CB -0.952 18.045 19.000 -0.004 0.000 0.918 44 A HN 1.116 nan 8.150 nan 0.000 0.516 45 G N 2.167 111.005 108.800 0.064 0.000 2.232 45 G HA2 -0.189 3.775 3.960 0.007 0.000 0.226 45 G HA3 -0.189 3.775 3.960 0.007 0.000 0.226 45 G C 0.382 175.321 174.900 0.064 0.000 0.996 45 G CA 0.341 45.473 45.100 0.053 0.000 0.626 45 G HN 0.779 nan 8.290 nan 0.000 0.509 46 K N 0.580 121.036 120.400 0.093 0.000 2.107 46 K HA 0.584 4.908 4.320 0.007 0.000 0.251 46 K C 0.502 177.149 176.600 0.078 0.000 1.012 46 K CA -0.594 55.747 56.287 0.090 0.000 0.920 46 K CB 0.796 33.375 32.500 0.132 0.000 1.033 46 K HN 0.199 nan 8.250 nan 0.000 0.478 47 R N 1.069 121.602 120.500 0.056 0.000 2.490 47 R HA 0.188 4.532 4.340 0.007 0.000 0.278 47 R C -0.542 175.781 176.300 0.038 0.000 1.069 47 R CA -0.181 55.951 56.100 0.052 0.000 1.080 47 R CB 0.367 30.690 30.300 0.039 0.000 1.030 47 R HN 0.303 nan 8.270 nan 0.000 0.491 48 K N 0.625 121.052 120.400 0.046 0.000 2.426 48 K HA 0.426 4.750 4.320 0.007 0.000 0.254 48 K C -1.294 175.335 176.600 0.048 0.000 0.936 48 K CA -0.569 55.721 56.287 0.004 0.000 0.801 48 K CB 2.227 34.729 32.500 0.004 0.000 1.139 48 K HN 0.162 nan 8.250 nan 0.000 0.424 49 V N 4.762 124.694 119.914 0.030 0.000 2.311 49 V HA 0.303 4.427 4.120 0.007 0.000 0.275 49 V C -0.540 175.614 176.094 0.100 0.000 1.022 49 V CA -0.810 61.552 62.300 0.105 0.000 0.830 49 V CB 0.504 32.402 31.823 0.125 0.000 1.012 49 V HN 0.597 nan 8.190 nan 0.000 0.452 50 L N 4.554 125.845 121.223 0.114 0.000 2.278 50 L HA 0.463 4.807 4.340 0.007 0.000 0.287 50 L C 0.190 177.109 176.870 0.082 0.000 1.072 50 L CA -0.139 54.745 54.840 0.073 0.000 0.819 50 L CB 0.447 42.542 42.059 0.061 0.000 1.176 50 L HN 0.492 nan 8.230 nan 0.000 0.435 51 N N 4.843 123.588 118.700 0.076 0.000 2.546 51 N HA 0.428 5.172 4.740 0.007 0.000 0.238 51 N C -0.812 174.609 175.510 -0.150 0.000 0.984 51 N CA -0.272 52.764 53.050 -0.023 0.000 0.935 51 N CB 0.733 39.309 38.487 0.148 0.000 1.122 51 N HN 0.464 nan 8.380 nan 0.000 0.510 52 I N 3.557 123.950 120.570 -0.295 0.000 2.336 52 I HA 0.366 4.540 4.170 0.007 0.000 0.292 52 I C -0.482 175.415 176.117 -0.366 0.000 0.991 52 I CA -0.567 60.632 61.300 -0.168 0.000 1.227 52 I CB 0.598 38.573 38.000 -0.042 0.000 1.366 52 I HN 0.240 nan 8.210 nan 0.000 0.466 53 F N 6.671 126.605 119.950 -0.027 0.000 2.546 53 F HA 0.430 4.962 4.527 0.008 0.000 0.320 53 F C -1.764 173.990 175.800 -0.077 0.000 1.076 53 F CA -1.872 56.093 58.000 -0.059 0.000 0.928 53 F CB 1.291 40.242 39.000 -0.082 0.000 1.189 53 F HN 0.257 nan 8.300 nan 0.000 0.465 54 P HA -0.031 nan 4.420 nan 0.000 0.219 54 P C -0.319 176.972 177.300 -0.015 0.000 1.150 54 P CA 0.942 64.036 63.100 -0.010 0.000 0.814 54 P CB 0.434 32.070 31.700 -0.107 0.000 0.787 55 S N -1.561 114.132 115.700 -0.012 0.000 2.542 55 S HA 0.278 4.752 4.470 0.007 0.000 0.276 55 S C 0.080 174.523 174.600 -0.262 0.000 1.148 55 S CA -0.670 57.464 58.200 -0.110 0.000 0.886 55 S CB 0.208 63.338 63.200 -0.117 0.000 1.109 55 S HN -0.109 nan 8.310 nan 0.000 0.458 56 I N 1.018 121.297 120.570 -0.485 0.000 3.564 56 I HA 0.423 4.597 4.170 0.007 0.000 0.294 56 I C 0.936 176.547 176.117 -0.844 0.000 1.289 56 I CA 0.714 61.416 61.300 -0.996 0.000 1.325 56 I CB -0.394 36.766 38.000 -1.400 0.000 1.039 56 I HN 0.441 nan 8.210 nan 0.000 0.474 57 D N 0.172 120.327 120.400 -0.408 0.000 2.369 57 D HA 0.156 4.800 4.640 0.007 0.000 0.211 57 D C 0.305 176.521 176.300 -0.140 0.000 1.077 57 D CA 0.548 54.411 54.000 -0.228 0.000 0.842 57 D CB 0.718 41.439 40.800 -0.132 0.000 0.947 57 D HN 0.336 nan 8.370 nan 0.000 0.509 58 T N -2.073 112.397 114.554 -0.139 0.000 2.933 58 T HA 0.449 4.803 4.350 0.007 0.000 0.305 58 T C 0.800 175.479 174.700 -0.035 0.000 1.092 58 T CA 0.242 62.309 62.100 -0.055 0.000 1.008 58 T CB 1.451 70.305 68.868 -0.023 0.000 1.102 58 T HN 0.102 nan 8.240 nan 0.000 0.469 59 G N 2.121 110.932 108.800 0.018 0.000 2.257 59 G HA2 -0.204 3.760 3.960 0.007 0.000 0.267 59 G HA3 -0.204 3.760 3.960 0.007 0.000 0.267 59 G C 0.326 175.262 174.900 0.061 0.000 0.984 59 G CA 0.538 45.672 45.100 0.058 0.000 0.626 59 G HN 1.109 nan 8.290 nan 0.000 0.540 60 V N 0.544 120.473 119.914 0.026 0.000 2.630 60 V HA 0.657 4.781 4.120 0.007 0.000 0.305 60 V C 0.290 176.444 176.094 0.100 0.000 1.046 60 V CA -0.574 61.770 62.300 0.073 0.000 0.934 60 V CB 1.695 33.533 31.823 0.025 0.000 1.003 60 V HN 0.441 nan 8.190 nan 0.000 0.451 61 C N 5.788 125.188 119.300 0.166 0.000 2.285 61 C HA 0.562 5.026 4.460 0.007 0.000 0.335 61 C C 1.787 176.929 174.990 0.254 0.000 1.267 61 C CA 0.009 59.134 59.018 0.179 0.000 1.762 61 C CB 0.116 27.940 27.740 0.139 0.000 2.365 61 C HN 1.124 nan 8.230 nan 0.000 0.527 62 A N 3.663 126.654 122.820 0.285 0.000 1.909 62 A HA -0.230 4.094 4.320 0.007 0.000 0.221 62 A C 2.296 179.915 177.584 0.057 0.000 1.223 62 A CA 2.732 54.852 52.037 0.138 0.000 0.658 62 A CB -0.938 18.062 19.000 -0.001 0.000 0.831 62 A HN 1.138 nan 8.150 nan 0.000 0.462 63 A N -1.249 121.611 122.820 0.066 0.000 1.933 63 A HA -0.047 4.278 4.320 0.007 0.000 0.218 63 A C 2.496 180.130 177.584 0.082 0.000 1.175 63 A CA 2.316 54.380 52.037 0.046 0.000 0.628 63 A CB -0.838 18.189 19.000 0.044 0.000 0.814 63 A HN 0.813 nan 8.150 nan 0.000 0.444 64 S N -0.533 115.247 115.700 0.133 0.000 2.357 64 S HA -0.107 4.367 4.470 0.007 0.000 0.221 64 S C 1.911 176.642 174.600 0.218 0.000 1.031 64 S CA 1.468 59.775 58.200 0.178 0.000 0.982 64 S CB -0.626 62.701 63.200 0.211 0.000 0.853 64 S HN 0.288 nan 8.310 nan 0.000 0.458 65 V N 2.420 122.492 119.914 0.264 0.000 2.282 65 V HA -0.217 3.908 4.120 0.007 0.000 0.249 65 V C 2.854 179.054 176.094 0.176 0.000 1.057 65 V CA 2.369 64.847 62.300 0.296 0.000 1.032 65 V CB -0.859 31.195 31.823 0.386 0.000 0.645 65 V HN 0.462 nan 8.190 nan 0.000 0.447 66 R N -0.233 120.308 120.500 0.070 0.000 2.075 66 R HA -0.179 4.165 4.340 0.007 0.000 0.232 66 R C 2.444 178.750 176.300 0.010 0.000 1.126 66 R CA 1.691 57.794 56.100 0.005 0.000 0.963 66 R CB -0.356 29.912 30.300 -0.053 0.000 0.858 66 R HN 0.449 nan 8.270 nan 0.000 0.435 67 K N 0.202 120.622 120.400 0.033 0.000 2.059 67 K HA -0.229 4.095 4.320 0.007 0.000 0.212 67 K C 1.808 178.403 176.600 -0.009 0.000 1.050 67 K CA 1.832 58.131 56.287 0.019 0.000 0.927 67 K CB -0.281 32.252 32.500 0.054 0.000 0.714 67 K HN 0.066 nan 8.250 nan 0.000 0.447 68 F N 1.665 121.514 119.950 -0.169 0.000 2.084 68 F HA -0.158 4.372 4.527 0.005 0.000 0.296 68 F C 1.744 177.408 175.800 -0.227 0.000 1.111 68 F CA 1.547 59.347 58.000 -0.333 0.000 1.224 68 F CB -0.476 38.057 39.000 -0.779 0.000 0.991 68 F HN 0.109 nan 8.300 nan 0.000 0.471 69 N N 0.643 119.265 118.700 -0.131 0.000 2.137 69 N HA -0.214 4.531 4.740 0.007 0.000 0.190 69 N C 1.772 177.132 175.510 -0.251 0.000 1.017 69 N CA 1.773 54.712 53.050 -0.184 0.000 0.859 69 N CB -0.529 37.955 38.487 -0.005 0.000 1.002 69 N HN 0.572 nan 8.380 nan 0.000 0.428 70 Q N 0.067 119.754 119.800 -0.187 0.000 2.123 70 Q HA 0.046 4.390 4.340 0.007 0.000 0.199 70 Q C 2.234 178.115 176.000 -0.198 0.000 0.966 70 Q CA 0.544 56.254 55.803 -0.155 0.000 0.845 70 Q CB -0.076 28.605 28.738 -0.097 0.000 0.907 70 Q HN 0.362 nan 8.270 nan 0.000 0.439 71 L N 0.430 121.499 121.223 -0.257 0.000 2.042 71 L HA -0.225 4.120 4.340 0.007 0.000 0.210 71 L C 2.502 179.179 176.870 -0.322 0.000 1.076 71 L CA 1.183 55.868 54.840 -0.257 0.000 0.749 71 L CB -0.538 41.363 42.059 -0.263 0.000 0.893 71 L HN 0.231 nan 8.230 nan 0.000 0.432 72 A N -0.120 122.386 122.820 -0.524 0.000 1.898 72 A HA -0.187 4.138 4.320 0.007 0.000 0.216 72 A C 2.359 179.790 177.584 -0.254 0.000 1.181 72 A CA 2.025 53.779 52.037 -0.473 0.000 0.620 72 A CB -0.925 17.633 19.000 -0.736 0.000 0.819 72 A HN 0.515 nan 8.150 nan 0.000 0.442 73 T N -2.160 112.263 114.554 -0.220 0.000 2.962 73 T HA -0.056 4.298 4.350 0.007 0.000 0.270 73 T C 1.367 176.007 174.700 -0.100 0.000 1.088 73 T CA 1.160 63.183 62.100 -0.129 0.000 1.127 73 T CB -0.245 68.560 68.868 -0.104 0.000 0.883 73 T HN 0.447 nan 8.240 nan 0.000 0.493 74 E N 0.791 120.922 120.200 -0.114 0.000 2.333 74 E HA 0.093 4.448 4.350 0.007 0.000 0.198 74 E C 0.567 177.125 176.600 -0.069 0.000 1.007 74 E CA 0.344 56.694 56.400 -0.083 0.000 0.845 74 E CB -0.133 29.516 29.700 -0.085 0.000 0.766 74 E HN 0.646 nan 8.360 nan 0.000 0.507 75 I N 1.600 122.122 120.570 -0.080 0.000 2.396 75 I HA 0.041 4.215 4.170 0.007 0.000 0.292 75 I C 0.727 176.818 176.117 -0.043 0.000 0.999 75 I CA -0.460 60.804 61.300 -0.061 0.000 1.310 75 I CB 0.923 38.880 38.000 -0.071 0.000 1.404 75 I HN -0.251 nan 8.210 nan 0.000 0.496 76 D N 5.023 125.406 120.400 -0.027 0.000 2.382 76 D HA -0.036 4.608 4.640 0.007 0.000 0.245 76 D C 0.483 176.779 176.300 -0.007 0.000 1.120 76 D CA 0.555 54.545 54.000 -0.015 0.000 0.890 76 D CB 0.532 41.326 40.800 -0.010 0.000 1.201 76 D HN 0.590 nan 8.370 nan 0.000 0.433 77 N N 1.316 120.017 118.700 0.001 0.000 2.758 77 N HA -0.179 4.566 4.740 0.007 0.000 0.248 77 N C -1.522 173.997 175.510 0.015 0.000 1.076 77 N CA 0.833 53.892 53.050 0.015 0.000 0.696 77 N CB -0.951 37.547 38.487 0.018 0.000 0.979 77 N HN 0.254 nan 8.380 nan 0.000 0.550 78 T N -0.199 114.356 114.554 0.002 0.000 2.881 78 T HA 0.589 4.943 4.350 0.007 0.000 0.291 78 T C -0.073 174.615 174.700 -0.019 0.000 0.990 78 T CA -0.262 61.831 62.100 -0.012 0.000 0.976 78 T CB 1.686 70.531 68.868 -0.038 0.000 0.970 78 T HN 0.383 nan 8.240 nan 0.000 0.438 79 V N 1.277 121.175 119.914 -0.026 0.000 2.547 79 V HA 0.858 4.983 4.120 0.007 0.000 0.299 79 V C -0.272 175.757 176.094 -0.107 0.000 1.040 79 V CA -0.830 61.430 62.300 -0.066 0.000 0.913 79 V CB 1.510 33.276 31.823 -0.095 0.000 0.992 79 V HN 0.598 nan 8.190 nan 0.000 0.449 80 V N 5.905 125.766 119.914 -0.088 0.000 2.407 80 V HA 0.461 4.585 4.120 0.007 0.000 0.278 80 V C 0.019 176.067 176.094 -0.077 0.000 1.037 80 V CA -0.406 61.864 62.300 -0.050 0.000 0.900 80 V CB 1.220 33.044 31.823 0.001 0.000 0.983 80 V HN 0.800 nan 8.190 nan 0.000 0.459 81 L N 3.989 125.164 121.223 -0.080 0.000 2.294 81 L HA 0.482 4.827 4.340 0.007 0.000 0.283 81 L C 0.247 177.123 176.870 0.010 0.000 1.015 81 L CA -0.101 54.683 54.840 -0.093 0.000 0.831 81 L CB 1.658 43.599 42.059 -0.197 0.000 1.217 81 L HN 0.598 nan 8.230 nan 0.000 0.420 82 S N 4.977 120.717 115.700 0.067 0.000 2.415 82 S HA 0.602 5.077 4.470 0.007 0.000 0.313 82 S C -0.359 174.316 174.600 0.125 0.000 1.067 82 S CA -0.403 57.912 58.200 0.192 0.000 1.099 82 S CB -0.172 63.157 63.200 0.214 0.000 0.991 82 S HN 0.431 nan 8.310 nan 0.000 0.491 83 I N 4.392 125.041 120.570 0.131 0.000 2.433 83 I HA 0.538 4.713 4.170 0.007 0.000 0.292 83 I C 0.112 176.283 176.117 0.091 0.000 1.001 83 I CA -0.295 60.997 61.300 -0.013 0.000 1.119 83 I CB 2.046 39.916 38.000 -0.218 0.000 1.289 83 I HN 0.698 nan 8.210 nan 0.000 0.438 84 S N 3.733 119.447 115.700 0.023 0.000 2.672 84 S HA 0.665 5.139 4.470 0.007 0.000 0.271 84 S C -0.001 174.609 174.600 0.016 0.000 1.171 84 S CA -0.217 58.011 58.200 0.047 0.000 0.817 84 S CB 1.523 64.744 63.200 0.035 0.000 1.150 84 S HN 0.620 nan 8.310 nan 0.000 0.478 85 A N 0.076 122.910 122.820 0.023 0.000 2.275 85 A HA 0.282 4.606 4.320 0.007 0.000 0.212 85 A C 0.327 177.920 177.584 0.015 0.000 1.201 85 A CA -0.058 52.002 52.037 0.039 0.000 0.843 85 A CB -0.759 18.265 19.000 0.038 0.000 0.873 85 A HN 0.756 nan 8.150 nan 0.000 0.492 86 D N 0.467 120.849 120.400 -0.031 0.000 2.449 86 D HA 0.143 4.788 4.640 0.007 0.000 0.236 86 D C 0.234 176.465 176.300 -0.115 0.000 1.149 86 D CA 0.408 54.363 54.000 -0.074 0.000 0.878 86 D CB 0.790 41.529 40.800 -0.101 0.000 1.198 86 D HN 0.224 nan 8.370 nan 0.000 0.446 87 L N 2.629 123.729 121.223 -0.205 0.000 2.473 87 L HA 0.025 4.369 4.340 0.007 0.000 0.268 87 L C -1.182 175.447 176.870 -0.402 0.000 1.215 87 L CA -1.369 53.200 54.840 -0.452 0.000 0.823 87 L CB 0.042 41.771 42.059 -0.551 0.000 1.099 87 L HN 0.150 nan 8.230 nan 0.000 0.483 88 P HA -0.146 nan 4.420 nan 0.000 0.218 88 P C 1.274 178.391 177.300 -0.305 0.000 1.148 88 P CA 1.524 64.378 63.100 -0.410 0.000 0.822 88 P CB 0.134 31.547 31.700 -0.477 0.000 0.784 89 F N -0.353 119.541 119.950 -0.094 0.000 2.146 89 F HA -0.111 4.419 4.527 0.006 0.000 0.298 89 F C 2.446 178.219 175.800 -0.044 0.000 1.096 89 F CA 0.672 58.633 58.000 -0.064 0.000 1.275 89 F CB -1.386 37.567 39.000 -0.078 0.000 1.008 89 F HN -0.118 nan 8.300 nan 0.000 0.480 90 A N 0.260 123.120 122.820 0.068 0.000 1.877 90 A HA -0.241 4.084 4.320 0.007 0.000 0.216 90 A C 2.168 179.775 177.584 0.038 0.000 1.186 90 A CA 1.701 53.758 52.037 0.032 0.000 0.620 90 A CB -0.932 18.052 19.000 -0.028 0.000 0.822 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 Q N -0.260 119.542 119.800 0.002 0.000 2.135 91 Q HA -0.133 4.212 4.340 0.007 0.000 0.204 91 Q C 2.344 178.396 176.000 0.087 0.000 0.981 91 Q CA 1.812 57.637 55.803 0.037 0.000 0.856 91 Q CB -0.175 28.556 28.738 -0.011 0.000 0.902 91 Q HN 0.669 nan 8.270 nan 0.000 0.425 92 S N 0.041 115.780 115.700 0.065 0.000 2.453 92 S HA -0.011 4.463 4.470 0.007 0.000 0.231 92 S C 1.641 176.279 174.600 0.064 0.000 1.005 92 S CA 0.430 58.668 58.200 0.063 0.000 0.949 92 S CB 0.073 63.319 63.200 0.075 0.000 0.774 92 S HN 0.263 nan 8.310 nan 0.000 0.510 93 R N 0.835 121.386 120.500 0.085 0.000 2.062 93 R HA 0.078 4.423 4.340 0.007 0.000 0.229 93 R C 1.894 178.255 176.300 0.102 0.000 1.128 93 R CA 0.899 57.046 56.100 0.078 0.000 0.960 93 R CB -1.190 29.158 30.300 0.080 0.000 0.855 93 R HN 0.487 nan 8.270 nan 0.000 0.432 94 F N 2.321 122.249 119.950 -0.037 0.000 2.134 94 F HA -0.211 4.318 4.527 0.005 0.000 0.299 94 F C 2.365 178.137 175.800 -0.048 0.000 1.097 94 F CA 1.854 59.820 58.000 -0.057 0.000 1.264 94 F CB -0.365 38.575 39.000 -0.100 0.000 1.001 94 F HN 0.074 nan 8.300 nan 0.000 0.479 95 S N -0.420 115.225 115.700 -0.092 0.000 2.470 95 S HA 0.377 4.851 4.470 0.007 0.000 0.225 95 S C 1.293 175.810 174.600 -0.138 0.000 1.006 95 S CA 0.393 58.474 58.200 -0.198 0.000 0.934 95 S CB -0.906 62.257 63.200 -0.061 0.000 0.778 95 S HN 0.955 nan 8.310 nan 0.000 0.517 96 G N 0.810 109.567 108.800 -0.071 0.000 2.782 96 G HA2 0.085 4.049 3.960 0.007 0.000 0.228 96 G HA3 0.085 4.049 3.960 0.007 0.000 0.228 96 G C 0.759 175.641 174.900 -0.029 0.000 1.372 96 G CA -0.247 44.824 45.100 -0.050 0.000 0.862 96 G HN 1.172 nan 8.290 nan 0.000 0.547 97 A N -0.302 122.505 122.820 -0.022 0.000 1.873 97 A HA 0.065 4.390 4.320 0.007 0.000 0.218 97 A C 1.594 179.165 177.584 -0.023 0.000 1.193 97 A CA 2.456 54.484 52.037 -0.015 0.000 0.629 97 A CB -0.734 18.257 19.000 -0.014 0.000 0.826 97 A HN 1.651 nan 8.150 nan 0.000 0.447 98 E N 1.094 121.273 120.200 -0.035 0.000 2.127 98 E HA 0.415 4.770 4.350 0.007 0.000 0.295 98 E C 0.445 177.014 176.600 -0.052 0.000 1.155 98 E CA 0.334 56.709 56.400 -0.042 0.000 1.201 98 E CB -1.012 28.660 29.700 -0.048 0.000 1.083 98 E HN 0.420 nan 8.360 nan 0.000 0.472 99 G N 1.636 110.414 108.800 -0.036 0.000 2.503 99 G HA2 0.443 4.407 3.960 0.007 0.000 0.257 99 G HA3 0.443 4.407 3.960 0.007 0.000 0.257 99 G C -0.500 174.383 174.900 -0.028 0.000 1.214 99 G CA -0.774 44.306 45.100 -0.032 0.000 0.839 99 G HN 0.375 nan 8.290 nan 0.000 0.559 100 L N 0.773 121.979 121.223 -0.028 0.000 2.334 100 L HA 0.279 4.623 4.340 0.007 0.000 0.275 100 L C 0.387 177.249 176.870 -0.014 0.000 1.036 100 L CA -1.145 53.678 54.840 -0.027 0.000 0.807 100 L CB 1.647 43.682 42.059 -0.039 0.000 1.231 100 L HN 0.516 nan 8.230 nan 0.000 0.438 101 N N 2.253 120.945 118.700 -0.014 0.000 2.483 101 N HA -0.031 4.714 4.740 0.007 0.000 0.264 101 N C 0.353 175.861 175.510 -0.003 0.000 1.197 101 N CA 0.545 53.593 53.050 -0.004 0.000 0.927 101 N CB 0.153 38.636 38.487 -0.007 0.000 1.065 101 N HN 0.580 nan 8.380 nan 0.000 0.461 102 N N 0.889 119.600 118.700 0.017 0.000 2.741 102 N HA -0.168 4.576 4.740 0.007 0.000 0.251 102 N C -1.383 174.128 175.510 0.001 0.000 1.112 102 N CA 0.704 53.768 53.050 0.023 0.000 0.750 102 N CB -1.257 37.236 38.487 0.010 0.000 1.119 102 N HN 0.290 nan 8.380 nan 0.000 0.561 103 V N 2.038 121.955 119.914 0.005 0.000 2.347 103 V HA 0.427 4.551 4.120 0.007 0.000 0.280 103 V C 0.529 176.641 176.094 0.029 0.000 1.021 103 V CA -0.578 61.726 62.300 0.007 0.000 0.847 103 V CB 1.833 33.660 31.823 0.006 0.000 0.990 103 V HN 0.007 nan 8.190 nan 0.000 0.444 104 I N 3.378 123.965 120.570 0.028 0.000 2.377 104 I HA 0.333 4.508 4.170 0.007 0.000 0.293 104 I C 0.473 176.615 176.117 0.042 0.000 0.987 104 I CA -0.094 61.241 61.300 0.059 0.000 1.185 104 I CB 1.741 39.812 38.000 0.119 0.000 1.341 104 I HN 0.445 nan 8.210 nan 0.000 0.455 105 T N 7.606 122.189 114.554 0.048 0.000 2.743 105 T HA 0.640 4.994 4.350 0.007 0.000 0.293 105 T C -0.299 174.413 174.700 0.019 0.000 0.945 105 T CA -0.240 61.882 62.100 0.036 0.000 1.030 105 T CB 0.114 69.005 68.868 0.038 0.000 0.912 105 T HN 0.293 nan 8.240 nan 0.000 0.483 106 L N 3.318 124.532 121.223 -0.016 0.000 2.410 106 L HA 0.547 4.891 4.340 0.007 0.000 0.270 106 L C 0.038 176.858 176.870 -0.082 0.000 0.983 106 L CA -0.891 53.918 54.840 -0.053 0.000 0.822 106 L CB 2.204 44.199 42.059 -0.107 0.000 1.285 106 L HN 0.488 nan 8.230 nan 0.000 0.409 107 S N -0.088 115.590 115.700 -0.036 0.000 2.489 107 S HA 0.315 4.789 4.470 0.007 0.000 0.291 107 S C 0.887 175.492 174.600 0.008 0.000 1.151 107 S CA -0.325 57.886 58.200 0.019 0.000 1.082 107 S CB 1.263 64.538 63.200 0.124 0.000 1.019 107 S HN 0.749 nan 8.310 nan 0.000 0.492 108 T N 2.512 117.064 114.554 -0.004 0.000 3.169 108 T HA 0.050 4.404 4.350 0.007 0.000 0.250 108 T C 1.418 176.127 174.700 0.015 0.000 1.111 108 T CA 0.216 62.301 62.100 -0.025 0.000 1.010 108 T CB -0.808 68.077 68.868 0.029 0.000 0.984 108 T HN 0.722 nan 8.240 nan 0.000 0.537 109 F N 2.800 122.716 119.950 -0.056 0.000 2.202 109 F HA 0.047 4.579 4.527 0.008 0.000 0.301 109 F C 1.792 177.580 175.800 -0.020 0.000 1.082 109 F CA 0.768 58.744 58.000 -0.040 0.000 1.313 109 F CB -0.351 38.613 39.000 -0.061 0.000 1.024 109 F HN 0.252 nan 8.300 nan 0.000 0.495 110 R N 0.223 120.202 120.500 -0.869 0.000 2.662 110 R HA 0.329 4.674 4.340 0.007 0.000 0.396 110 R C -0.742 175.368 176.300 -0.316 0.000 1.096 110 R CA -0.299 55.420 56.100 -0.634 0.000 1.081 110 R CB -0.667 29.067 30.300 -0.943 0.000 1.382 110 R HN 0.185 nan 8.270 nan 0.000 0.580 111 N N 0.883 119.470 118.700 -0.188 0.000 2.672 111 N HA 0.131 4.875 4.740 0.007 0.000 0.295 111 N C 0.218 175.747 175.510 0.031 0.000 1.924 111 N CA 0.108 53.125 53.050 -0.056 0.000 0.851 111 N CB 1.749 40.213 38.487 -0.038 0.000 1.281 111 N HN 0.274 nan 8.380 nan 0.000 0.494 112 A N 1.349 124.180 122.820 0.018 0.000 1.948 112 A HA -0.236 4.088 4.320 0.007 0.000 0.220 112 A C 2.119 179.749 177.584 0.077 0.000 1.177 112 A CA 1.545 53.612 52.037 0.050 0.000 0.636 112 A CB -0.219 18.796 19.000 0.025 0.000 0.815 112 A HN 0.536 nan 8.150 nan 0.000 0.449 113 E N -0.507 119.739 120.200 0.077 0.000 2.209 113 E HA -0.264 4.091 4.350 0.007 0.000 0.196 113 E C 1.793 178.471 176.600 0.129 0.000 0.993 113 E CA 1.533 57.984 56.400 0.084 0.000 0.819 113 E CB -0.858 28.892 29.700 0.083 0.000 0.745 113 E HN 0.653 nan 8.360 nan 0.000 0.477 114 F N 2.164 122.142 119.950 0.047 0.000 2.091 114 F HA -0.180 4.351 4.527 0.007 0.000 0.299 114 F C 2.267 178.106 175.800 0.066 0.000 1.103 114 F CA 1.660 59.691 58.000 0.050 0.000 1.228 114 F CB -0.308 38.622 39.000 -0.117 0.000 0.984 114 F HN -0.080 nan 8.300 nan 0.000 0.477 115 L N -0.073 121.128 121.223 -0.036 0.000 2.079 115 L HA -0.249 4.095 4.340 0.007 0.000 0.210 115 L C 2.675 179.461 176.870 -0.141 0.000 1.081 115 L CA 1.097 55.856 54.840 -0.135 0.000 0.752 115 L CB -0.882 41.188 42.059 0.017 0.000 0.896 115 L HN 0.270 nan 8.230 nan 0.000 0.433 116 Q N -0.065 119.693 119.800 -0.070 0.000 1.993 116 Q HA -0.158 4.186 4.340 0.007 0.000 0.202 116 Q C 2.481 178.431 176.000 -0.084 0.000 0.984 116 Q CA 1.903 57.672 55.803 -0.057 0.000 0.837 116 Q CB -0.548 28.176 28.738 -0.023 0.000 0.902 116 Q HN 0.512 nan 8.270 nan 0.000 0.423 117 A N -0.177 122.604 122.820 -0.066 0.000 1.940 117 A HA -0.175 4.150 4.320 0.007 0.000 0.219 117 A C 1.574 179.033 177.584 -0.209 0.000 1.176 117 A CA 1.262 53.251 52.037 -0.081 0.000 0.631 117 A CB -0.773 18.248 19.000 0.036 0.000 0.814 117 A HN 0.412 nan 8.150 nan 0.000 0.446 118 Y N -0.592 119.466 120.300 -0.403 0.000 2.461 118 Y HA 0.330 4.884 4.550 0.008 0.000 0.277 118 Y C 1.698 177.439 175.900 -0.266 0.000 1.182 118 Y CA 0.302 58.166 58.100 -0.394 0.000 1.276 118 Y CB -0.009 38.020 38.460 -0.718 0.000 1.087 118 Y HN 0.448 nan 8.280 nan 0.000 0.519 119 G N 0.815 109.539 108.800 -0.127 0.000 2.249 119 G HA2 -0.290 3.674 3.960 0.007 0.000 0.273 119 G HA3 -0.290 3.674 3.960 0.007 0.000 0.273 119 G C 0.461 175.311 174.900 -0.084 0.000 1.036 119 G CA 0.699 45.739 45.100 -0.101 0.000 0.824 119 G HN 0.624 nan 8.290 nan 0.000 0.504 120 V N -4.006 115.853 119.914 -0.091 0.000 3.159 120 V HA 0.803 4.927 4.120 0.007 0.000 0.333 120 V C 0.974 177.034 176.094 -0.057 0.000 1.424 120 V CA 0.413 62.671 62.300 -0.070 0.000 1.125 120 V CB 0.348 32.136 31.823 -0.058 0.000 1.075 120 V HN 1.585 nan 8.190 nan 0.000 0.482 121 A N 1.483 124.269 122.820 -0.057 0.000 2.350 121 A HA 0.670 4.995 4.320 0.007 0.000 0.293 121 A C 0.117 177.676 177.584 -0.041 0.000 1.231 121 A CA -0.289 51.725 52.037 -0.038 0.000 0.883 121 A CB -0.314 18.667 19.000 -0.032 0.000 1.133 121 A HN 0.556 nan 8.150 nan 0.000 0.533 122 I N 2.385 122.930 120.570 -0.042 0.000 2.618 122 I HA 0.097 4.271 4.170 0.007 0.000 0.284 122 I C 1.335 177.431 176.117 -0.035 0.000 1.146 122 I CA 0.269 61.541 61.300 -0.047 0.000 1.425 122 I CB 1.428 39.391 38.000 -0.062 0.000 1.383 122 I HN 0.755 nan 8.210 nan 0.000 0.562 123 A N 4.709 127.509 122.820 -0.033 0.000 2.229 123 A HA 0.160 4.484 4.320 0.007 0.000 0.211 123 A C 0.099 177.673 177.584 -0.018 0.000 1.193 123 A CA 0.378 52.400 52.037 -0.024 0.000 0.879 123 A CB -0.061 18.923 19.000 -0.027 0.000 0.911 123 A HN 0.818 nan 8.150 nan 0.000 0.492 124 D N -4.056 116.333 120.400 -0.017 0.000 2.692 124 D HA 0.496 5.140 4.640 0.007 0.000 0.303 124 D C 0.461 176.763 176.300 0.003 0.000 1.278 124 D CA 0.124 54.120 54.000 -0.006 0.000 0.852 124 D CB 0.098 40.894 40.800 -0.007 0.000 1.375 124 D HN 1.158 nan 8.370 nan 0.000 0.453 125 G N -0.388 108.422 108.800 0.017 0.000 2.645 125 G HA2 -0.142 3.822 3.960 0.007 0.000 0.239 125 G HA3 -0.142 3.822 3.960 0.007 0.000 0.239 125 G C -1.884 173.041 174.900 0.042 0.000 1.331 125 G CA -0.029 45.095 45.100 0.040 0.000 0.890 125 G HN 0.663 nan 8.290 nan 0.000 0.572 126 P HA 0.158 nan 4.420 nan 0.000 0.230 126 P C 1.729 179.039 177.300 0.017 0.000 1.168 126 P CA 0.828 63.967 63.100 0.066 0.000 0.793 126 P CB 0.049 31.829 31.700 0.133 0.000 0.851 127 L N -0.540 120.666 121.223 -0.029 0.000 2.612 127 L HA 0.156 4.500 4.340 0.007 0.000 0.230 127 L C 1.233 178.066 176.870 -0.061 0.000 1.140 127 L CA -0.293 54.488 54.840 -0.098 0.000 0.896 127 L CB -0.657 41.262 42.059 -0.233 0.000 1.065 127 L HN -0.061 nan 8.230 nan 0.000 0.447 128 K N 1.484 121.866 120.400 -0.029 0.000 2.530 128 K HA 0.038 4.363 4.320 0.007 0.000 0.280 128 K C 1.183 177.773 176.600 -0.016 0.000 1.004 128 K CA 1.112 57.387 56.287 -0.020 0.000 1.071 128 K CB 0.180 32.677 32.500 -0.006 0.000 0.876 128 K HN 0.278 nan 8.250 nan 0.000 0.487 129 G N 2.996 111.787 108.800 -0.014 0.000 2.194 129 G HA2 -0.237 3.728 3.960 0.007 0.000 0.236 129 G HA3 -0.237 3.728 3.960 0.007 0.000 0.236 129 G C 0.025 174.924 174.900 -0.002 0.000 0.987 129 G CA 0.182 45.280 45.100 -0.002 0.000 0.635 129 G HN 0.491 nan 8.290 nan 0.000 0.520 130 L N 0.612 121.822 121.223 -0.021 0.000 2.416 130 L HA 0.799 5.143 4.340 0.007 0.000 0.263 130 L C 1.114 177.972 176.870 -0.019 0.000 1.065 130 L CA -0.641 54.185 54.840 -0.023 0.000 0.798 130 L CB 1.249 43.274 42.059 -0.057 0.000 1.267 130 L HN 0.270 nan 8.230 nan 0.000 0.467 131 A N 0.580 123.397 122.820 -0.004 0.000 2.354 131 A HA 0.647 4.972 4.320 0.007 0.000 0.269 131 A C 0.099 177.660 177.584 -0.038 0.000 1.109 131 A CA -0.268 51.770 52.037 0.001 0.000 0.800 131 A CB 0.628 19.657 19.000 0.048 0.000 1.045 131 A HN 0.746 nan 8.150 nan 0.000 0.489 132 A N 1.485 124.275 122.820 -0.050 0.000 2.346 132 A HA 0.544 4.868 4.320 0.007 0.000 0.252 132 A C 0.664 178.198 177.584 -0.083 0.000 1.089 132 A CA -0.364 51.629 52.037 -0.074 0.000 0.797 132 A CB 0.039 18.997 19.000 -0.071 0.000 1.047 132 A HN 0.891 nan 8.150 nan 0.000 0.494 133 R N 0.021 120.460 120.500 -0.102 0.000 2.316 133 R HA 0.527 4.871 4.340 0.007 0.000 0.314 133 R C -0.344 175.866 176.300 -0.150 0.000 1.069 133 R CA 1.192 57.200 56.100 -0.152 0.000 0.959 133 R CB -0.048 30.168 30.300 -0.142 0.000 0.987 133 R HN 1.123 nan 8.270 nan 0.000 0.446 134 A N 2.889 125.599 122.820 -0.185 0.000 2.612 134 A HA 0.622 4.946 4.320 0.007 0.000 0.293 134 A C -1.724 175.791 177.584 -0.115 0.000 1.075 134 A CA -0.715 51.249 52.037 -0.122 0.000 0.680 134 A CB 1.795 20.755 19.000 -0.066 0.000 1.279 134 A HN 0.429 nan 8.150 nan 0.000 0.411 135 V N 1.037 120.937 119.914 -0.022 0.000 2.531 135 V HA 0.598 4.723 4.120 0.007 0.000 0.301 135 V C -0.798 175.393 176.094 0.161 0.000 1.034 135 V CA -0.513 61.835 62.300 0.079 0.000 0.865 135 V CB 1.663 33.584 31.823 0.162 0.000 0.995 135 V HN 0.789 nan 8.190 nan 0.000 0.424 136 V N 5.422 125.444 119.914 0.180 0.000 2.444 136 V HA 0.507 4.631 4.120 0.007 0.000 0.294 136 V C -0.335 175.908 176.094 0.248 0.000 1.022 136 V CA -0.663 61.766 62.300 0.215 0.000 0.850 136 V CB 2.032 33.999 31.823 0.239 0.000 0.992 136 V HN 0.587 nan 8.190 nan 0.000 0.426 137 V N 6.453 126.541 119.914 0.290 0.000 2.370 137 V HA 0.525 4.649 4.120 0.007 0.000 0.283 137 V C -0.148 176.066 176.094 0.199 0.000 1.023 137 V CA -0.332 62.110 62.300 0.238 0.000 0.857 137 V CB 1.593 33.561 31.823 0.241 0.000 0.985 137 V HN 0.677 nan 8.190 nan 0.000 0.443 138 I N 4.756 125.427 120.570 0.169 0.000 2.406 138 I HA 0.400 4.574 4.170 0.007 0.000 0.290 138 I C -0.031 176.156 176.117 0.117 0.000 0.999 138 I CA -0.675 60.718 61.300 0.156 0.000 1.124 138 I CB 1.972 40.087 38.000 0.191 0.000 1.289 138 I HN 0.723 nan 8.210 nan 0.000 0.441 139 D N 4.205 124.664 120.400 0.099 0.000 2.425 139 D HA 0.069 4.714 4.640 0.007 0.000 0.274 139 D C 0.714 177.058 176.300 0.072 0.000 1.242 139 D CA -0.176 53.870 54.000 0.078 0.000 1.060 139 D CB 0.544 41.384 40.800 0.066 0.000 1.112 139 D HN 0.473 nan 8.370 nan 0.000 0.561 140 E N -1.199 119.036 120.200 0.058 0.000 2.204 140 E HA -0.071 4.284 4.350 0.007 0.000 0.194 140 E C 0.643 177.273 176.600 0.050 0.000 0.989 140 E CA 1.032 57.464 56.400 0.054 0.000 0.824 140 E CB -0.520 29.205 29.700 0.042 0.000 0.756 140 E HN 0.474 nan 8.360 nan 0.000 0.477 141 N N 0.982 119.711 118.700 0.047 0.000 2.295 141 N HA 0.036 4.781 4.740 0.007 0.000 0.221 141 N C -0.810 174.728 175.510 0.046 0.000 1.129 141 N CA -0.013 53.062 53.050 0.040 0.000 0.836 141 N CB 0.532 39.039 38.487 0.033 0.000 1.040 141 N HN -0.103 nan 8.380 nan 0.000 0.494 142 D N 0.784 121.221 120.400 0.062 0.000 2.723 142 D HA -0.162 4.483 4.640 0.007 0.000 0.236 142 D C -0.957 175.385 176.300 0.070 0.000 1.138 142 D CA 0.911 54.957 54.000 0.076 0.000 0.676 142 D CB -1.169 39.668 40.800 0.063 0.000 1.069 142 D HN 0.381 nan 8.370 nan 0.000 0.430 143 N N -0.309 118.431 118.700 0.067 0.000 2.372 143 N HA 0.304 5.049 4.740 0.007 0.000 0.291 143 N C 0.059 175.616 175.510 0.078 0.000 1.024 143 N CA -0.506 52.579 53.050 0.058 0.000 0.873 143 N CB 1.835 40.348 38.487 0.043 0.000 1.206 143 N HN -0.158 nan 8.380 nan 0.000 0.486 144 V N 3.442 123.398 119.914 0.071 0.000 2.493 144 V HA -0.000 4.124 4.120 0.007 0.000 0.292 144 V C 1.743 177.887 176.094 0.084 0.000 1.016 144 V CA 0.371 62.723 62.300 0.087 0.000 1.097 144 V CB -0.333 31.521 31.823 0.052 0.000 0.947 144 V HN 0.629 nan 8.190 nan 0.000 0.479 145 I N 1.942 122.587 120.570 0.125 0.000 4.070 145 I HA 0.496 4.670 4.170 0.007 0.000 0.328 145 I C 0.175 176.433 176.117 0.236 0.000 1.298 145 I CA 0.323 61.707 61.300 0.139 0.000 1.173 145 I CB 0.402 38.476 38.000 0.124 0.000 1.051 145 I HN 0.459 nan 8.210 nan 0.000 0.409 146 F N 1.998 121.980 119.950 0.053 0.000 2.650 146 F HA 0.653 5.184 4.527 0.007 0.000 0.310 146 F C -1.216 174.615 175.800 0.052 0.000 1.112 146 F CA -0.477 57.553 58.000 0.049 0.000 0.986 146 F CB 1.938 40.973 39.000 0.059 0.000 1.285 146 F HN 0.051 nan 8.300 nan 0.000 0.440 147 S N 4.962 120.206 115.700 -0.760 0.000 2.533 147 S HA 0.562 5.036 4.470 0.007 0.000 0.271 147 S C -1.849 172.309 174.600 -0.737 0.000 1.143 147 S CA -0.742 57.145 58.200 -0.521 0.000 0.891 147 S CB 2.007 65.084 63.200 -0.204 0.000 1.105 147 S HN 0.949 nan 8.310 nan 0.000 0.468 148 Q N 1.844 121.426 119.800 -0.362 0.000 2.305 148 Q HA 0.575 4.919 4.340 0.007 0.000 0.271 148 Q C -2.154 173.778 176.000 -0.113 0.000 1.046 148 Q CA -0.923 54.748 55.803 -0.220 0.000 0.798 148 Q CB 1.848 30.544 28.738 -0.071 0.000 1.286 148 Q HN 0.806 nan 8.270 nan 0.000 0.435 149 L N 5.057 126.217 121.223 -0.104 0.000 2.264 149 L HA 0.381 4.725 4.340 0.007 0.000 0.287 149 L C -1.236 175.595 176.870 -0.064 0.000 1.039 149 L CA -0.376 54.416 54.840 -0.080 0.000 0.829 149 L CB 1.362 43.377 42.059 -0.073 0.000 1.211 149 L HN 0.457 nan 8.230 nan 0.000 0.427 150 V N 4.976 124.848 119.914 -0.070 0.000 2.446 150 V HA 0.009 4.133 4.120 0.007 0.000 0.276 150 V C 1.231 177.317 176.094 -0.013 0.000 1.030 150 V CA 0.139 62.406 62.300 -0.055 0.000 1.033 150 V CB 0.698 32.471 31.823 -0.084 0.000 0.993 150 V HN 0.863 nan 8.190 nan 0.000 0.477 151 D N 3.347 123.756 120.400 0.015 0.000 2.178 151 D HA -0.136 4.509 4.640 0.007 0.000 0.201 151 D C 0.917 177.300 176.300 0.138 0.000 0.980 151 D CA 1.039 55.089 54.000 0.083 0.000 0.842 151 D CB 0.352 41.206 40.800 0.090 0.000 0.948 151 D HN 0.641 nan 8.370 nan 0.000 0.472 152 E N 0.138 120.386 120.200 0.081 0.000 2.114 152 E HA 0.145 4.500 4.350 0.007 0.000 0.266 152 E C 0.973 177.621 176.600 0.080 0.000 0.896 152 E CA -0.499 55.964 56.400 0.105 0.000 0.750 152 E CB 0.348 30.087 29.700 0.065 0.000 1.121 152 E HN -0.021 nan 8.360 nan 0.000 0.413 153 I N 2.883 123.523 120.570 0.117 0.000 2.185 153 I HA -0.279 3.895 4.170 0.007 0.000 0.246 153 I C 1.579 177.727 176.117 0.053 0.000 1.088 153 I CA 2.248 63.580 61.300 0.053 0.000 1.347 153 I CB -0.849 37.159 38.000 0.014 0.000 1.041 153 I HN 0.645 nan 8.210 nan 0.000 0.415 154 T N -2.456 112.176 114.554 0.130 0.000 3.235 154 T HA 0.088 4.442 4.350 0.007 0.000 0.251 154 T C 0.695 175.432 174.700 0.062 0.000 1.060 154 T CA -0.073 62.096 62.100 0.114 0.000 0.949 154 T CB -0.717 68.260 68.868 0.183 0.000 1.020 154 T HN 0.386 nan 8.240 nan 0.000 0.564 155 T N -1.007 113.562 114.554 0.025 0.000 2.944 155 T HA 0.516 4.870 4.350 0.007 0.000 0.284 155 T C -0.258 174.402 174.700 -0.068 0.000 1.010 155 T CA -0.992 61.102 62.100 -0.010 0.000 1.025 155 T CB 1.572 70.431 68.868 -0.014 0.000 1.079 155 T HN 0.307 nan 8.240 nan 0.000 0.516 156 E N 1.861 122.000 120.200 -0.100 0.000 2.383 156 E HA 0.274 4.629 4.350 0.007 0.000 0.264 156 E C -2.184 174.209 176.600 -0.345 0.000 1.050 156 E CA -1.561 54.697 56.400 -0.238 0.000 0.896 156 E CB 0.187 29.753 29.700 -0.224 0.000 0.982 156 E HN 0.487 nan 8.360 nan 0.000 0.424 157 P HA -0.041 nan 4.420 nan 0.000 0.272 157 P C -0.459 176.546 177.300 -0.492 0.000 1.240 157 P CA -0.208 62.582 63.100 -0.518 0.000 0.791 157 P CB 0.415 31.741 31.700 -0.623 0.000 0.978 158 D N 0.707 120.993 120.400 -0.190 0.000 2.541 158 D HA -0.015 4.629 4.640 0.007 0.000 0.231 158 D C 0.660 176.946 176.300 -0.024 0.000 1.163 158 D CA 0.286 54.247 54.000 -0.066 0.000 1.077 158 D CB -0.708 40.130 40.800 0.064 0.000 1.110 158 D HN 0.347 nan 8.370 nan 0.000 0.499 159 Y N 0.958 121.218 120.300 -0.066 0.000 2.165 159 Y HA -0.203 4.351 4.550 0.006 0.000 0.286 159 Y C 2.375 178.296 175.900 0.035 0.000 1.155 159 Y CA 0.773 58.847 58.100 -0.044 0.000 1.164 159 Y CB 0.269 38.718 38.460 -0.018 0.000 0.978 159 Y HN 0.368 nan 8.280 nan 0.000 0.513 160 E N 0.245 120.548 120.200 0.171 0.000 2.077 160 E HA -0.237 4.117 4.350 0.007 0.000 0.193 160 E C 2.321 178.903 176.600 -0.032 0.000 0.989 160 E CA 0.953 57.399 56.400 0.077 0.000 0.800 160 E CB -0.145 29.594 29.700 0.065 0.000 0.746 160 E HN 0.439 nan 8.360 nan 0.000 0.452 161 A N 1.059 123.830 122.820 -0.082 0.000 1.902 161 A HA -0.100 4.225 4.320 0.007 0.000 0.217 161 A C 2.369 179.560 177.584 -0.656 0.000 1.181 161 A CA 1.707 53.620 52.037 -0.207 0.000 0.623 161 A CB -0.730 18.261 19.000 -0.015 0.000 0.818 161 A HN 0.392 nan 8.150 nan 0.000 0.443 162 A N -0.348 121.995 122.820 -0.796 0.000 1.908 162 A HA -0.047 4.277 4.320 0.007 0.000 0.218 162 A C 2.092 179.449 177.584 -0.378 0.000 1.181 162 A CA 1.587 53.042 52.037 -0.971 0.000 0.627 162 A CB -0.509 18.356 19.000 -0.226 0.000 0.818 162 A HN 0.472 nan 8.150 nan 0.000 0.445 163 L N -1.295 119.848 121.223 -0.134 0.000 2.446 163 L HA 0.035 4.379 4.340 0.007 0.000 0.219 163 L C 2.811 179.634 176.870 -0.078 0.000 1.116 163 L CA 0.609 55.410 54.840 -0.065 0.000 0.844 163 L CB -0.386 41.658 42.059 -0.024 0.000 0.970 163 L HN 0.422 nan 8.230 nan 0.000 0.457 164 A N 0.398 123.159 122.820 -0.098 0.000 2.067 164 A HA -0.119 4.205 4.320 0.007 0.000 0.219 164 A C 2.167 179.726 177.584 -0.041 0.000 1.158 164 A CA 1.486 53.489 52.037 -0.057 0.000 0.661 164 A CB -0.597 18.377 19.000 -0.043 0.000 0.801 164 A HN 0.324 nan 8.150 nan 0.000 0.452 165 V N -3.151 116.729 119.914 -0.057 0.000 3.380 165 V HA 0.111 4.235 4.120 0.007 0.000 0.268 165 V C 1.634 177.734 176.094 0.010 0.000 1.168 165 V CA 1.296 63.597 62.300 0.003 0.000 1.156 165 V CB -0.522 31.334 31.823 0.055 0.000 0.785 165 V HN 0.426 nan 8.190 nan 0.000 0.487 166 L N -0.031 121.185 121.223 -0.011 0.000 2.554 166 L HA 0.302 4.646 4.340 0.007 0.000 0.225 166 L C 1.358 178.222 176.870 -0.009 0.000 1.104 166 L CA 0.250 55.087 54.840 -0.005 0.000 0.866 166 L CB 0.106 42.154 42.059 -0.019 0.000 1.047 166 L HN 0.408 nan 8.230 nan 0.000 0.468 167 K N 0.934 121.327 120.400 -0.012 0.000 2.177 167 K HA 0.771 5.095 4.320 0.007 0.000 0.238 167 K C -0.314 176.286 176.600 -0.000 0.000 1.015 167 K CA 0.330 56.611 56.287 -0.009 0.000 0.922 167 K CB 1.636 34.127 32.500 -0.014 0.000 1.127 167 K HN -0.011 nan 8.250 nan 0.000 0.469 168 A N 0.000 122.821 122.820 0.001 0.000 2.254 168 A HA 0.000 4.324 4.320 0.007 0.000 0.244 168 A CA 0.000 52.040 52.037 0.006 0.000 0.836 168 A CB 0.000 19.006 19.000 0.010 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486