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 3mmz_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLGALPTAED IDAVVLDFDG TQTDDRVLID SDGREFVSVH RGDGLGIAAL DATA SEQUENCE RKSGLTXLIL STEQNPVVAA RARKLKIPVL HGIDRKDLAL KQWCEEQGIA DATA SEQUENCE PERVLYVGND VNDLPCFALV GWPVAVASAH DVVRGAARAV TTVPGGDGAI DATA SEQUENCE REIASWILGP SLD 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 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 L N 2.544 123.753 121.223 -0.024 0.000 2.559 3 L HA 0.513 4.854 4.340 0.000 0.000 0.274 3 L C 1.508 178.358 176.870 -0.033 0.000 1.205 3 L CA 2.549 57.368 54.840 -0.036 0.000 0.907 3 L CB -0.398 41.641 42.059 -0.033 0.000 1.153 3 L HN 1.894 nan 8.230 nan 0.000 0.490 4 G N 2.943 111.718 108.800 -0.041 0.000 2.179 4 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 4 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 4 G C 0.539 175.419 174.900 -0.034 0.000 0.977 4 G CA 0.309 45.386 45.100 -0.039 0.000 0.641 4 G HN 1.329 nan 8.290 nan 0.000 0.533 5 A N 0.415 123.236 122.820 0.001 0.000 2.540 5 A HA 0.563 4.883 4.320 0.000 0.000 0.239 5 A C 0.926 178.544 177.584 0.056 0.000 1.061 5 A CA 0.293 52.340 52.037 0.015 0.000 0.758 5 A CB 0.184 19.222 19.000 0.063 0.000 0.991 5 A HN 0.932 nan 8.150 nan 0.000 0.502 6 L N 3.702 124.841 121.223 -0.139 0.000 2.452 6 L HA 0.278 4.618 4.340 0.000 0.000 0.267 6 L C -1.585 175.116 176.870 -0.282 0.000 1.188 6 L CA -1.656 52.988 54.840 -0.327 0.000 0.821 6 L CB 0.322 41.919 42.059 -0.770 0.000 1.102 6 L HN 0.548 nan 8.230 nan 0.000 0.470 7 P HA 0.092 nan 4.420 nan 0.000 0.269 7 P C -0.626 176.411 177.300 -0.438 0.000 1.215 7 P CA -0.216 62.298 63.100 -0.977 0.000 0.780 7 P CB 0.790 31.895 31.700 -0.991 0.000 0.898 8 T N -2.838 111.474 114.554 -0.403 0.000 2.910 8 T HA 0.587 4.937 4.350 0.000 0.000 0.287 8 T C 1.270 175.866 174.700 -0.174 0.000 1.050 8 T CA -0.242 61.743 62.100 -0.192 0.000 1.011 8 T CB 1.223 70.019 68.868 -0.120 0.000 1.195 8 T HN 0.258 nan 8.240 nan 0.000 0.540 9 A N 0.484 123.250 122.820 -0.091 0.000 1.940 9 A HA -0.111 4.209 4.320 0.000 0.000 0.219 9 A C 2.088 179.635 177.584 -0.061 0.000 1.176 9 A CA 2.047 54.045 52.037 -0.066 0.000 0.631 9 A CB -1.221 17.759 19.000 -0.033 0.000 0.814 9 A HN 1.035 nan 8.150 nan 0.000 0.446 10 E N -0.671 119.496 120.200 -0.055 0.000 2.418 10 E HA -0.145 4.206 4.350 0.000 0.000 0.197 10 E C 0.615 177.201 176.600 -0.023 0.000 1.026 10 E CA 1.086 57.469 56.400 -0.028 0.000 0.862 10 E CB -0.180 29.513 29.700 -0.012 0.000 0.799 10 E HN 0.520 nan 8.360 nan 0.000 0.518 11 D N 1.097 121.448 120.400 -0.082 0.000 2.305 11 D HA 0.113 4.754 4.640 0.000 0.000 0.206 11 D C 1.037 177.313 176.300 -0.041 0.000 0.974 11 D CA 0.564 54.526 54.000 -0.063 0.000 0.871 11 D CB 0.347 40.967 40.800 -0.300 0.000 0.947 11 D HN 0.429 nan 8.370 nan 0.000 0.516 12 I N -2.589 117.931 120.570 -0.082 0.000 2.828 12 I HA 0.399 4.569 4.170 0.000 0.000 0.302 12 I C -0.350 175.780 176.117 0.022 0.000 1.101 12 I CA -0.745 60.542 61.300 -0.022 0.000 1.031 12 I CB 2.521 40.468 38.000 -0.088 0.000 1.231 12 I HN -0.442 nan 8.210 nan 0.000 0.427 13 D N 3.026 123.466 120.400 0.067 0.000 2.479 13 D HA 0.431 5.072 4.640 0.000 0.000 0.216 13 D C 0.181 176.541 176.300 0.100 0.000 1.110 13 D CA 0.361 54.401 54.000 0.067 0.000 0.841 13 D CB 1.559 42.397 40.800 0.063 0.000 1.040 13 D HN 0.722 nan 8.370 nan 0.000 0.505 14 A N 0.218 123.122 122.820 0.139 0.000 2.574 14 A HA 0.618 4.938 4.320 0.000 0.000 0.297 14 A C -1.411 176.276 177.584 0.170 0.000 1.062 14 A CA -0.524 51.639 52.037 0.209 0.000 0.686 14 A CB 1.819 21.041 19.000 0.369 0.000 1.285 14 A HN -0.119 nan 8.150 nan 0.000 0.403 15 V N 1.818 121.816 119.914 0.139 0.000 2.443 15 V HA 0.515 4.635 4.120 0.000 0.000 0.293 15 V C -0.642 175.460 176.094 0.012 0.000 1.021 15 V CA -0.497 61.844 62.300 0.068 0.000 0.848 15 V CB 1.504 33.340 31.823 0.022 0.000 0.998 15 V HN 0.726 nan 8.190 nan 0.000 0.424 16 V N 6.652 126.551 119.914 -0.024 0.000 2.417 16 V HA 0.546 4.667 4.120 0.000 0.000 0.291 16 V C -0.321 175.595 176.094 -0.297 0.000 1.024 16 V CA -0.525 61.686 62.300 -0.149 0.000 0.861 16 V CB 1.795 33.574 31.823 -0.073 0.000 0.985 16 V HN 0.642 nan 8.190 nan 0.000 0.436 17 L N 3.454 124.515 121.223 -0.271 0.000 2.333 17 L HA 0.523 4.863 4.340 0.000 0.000 0.280 17 L C -0.134 176.595 176.870 -0.236 0.000 1.004 17 L CA -0.612 54.065 54.840 -0.272 0.000 0.820 17 L CB 1.850 43.837 42.059 -0.121 0.000 1.247 17 L HN 0.610 nan 8.230 nan 0.000 0.416 18 D N 0.853 121.072 120.400 -0.301 0.000 2.378 18 D HA 0.004 4.644 4.640 0.000 0.000 0.238 18 D C 0.114 176.441 176.300 0.045 0.000 1.180 18 D CA 0.291 54.245 54.000 -0.076 0.000 0.895 18 D CB 1.008 41.782 40.800 -0.045 0.000 1.192 18 D HN 0.296 nan 8.370 nan 0.000 0.438 19 F N 0.803 120.718 119.950 -0.058 0.000 2.414 19 F HA 0.218 4.746 4.527 0.001 0.000 0.255 19 F C 0.400 176.182 175.800 -0.030 0.000 1.032 19 F CA 0.169 58.139 58.000 -0.051 0.000 1.049 19 F CB -0.292 38.678 39.000 -0.052 0.000 1.140 19 F HN 0.256 nan 8.300 nan 0.000 0.643 20 D N 0.925 121.242 120.400 -0.138 0.000 2.487 20 D HA 0.266 4.906 4.640 0.000 0.000 0.243 20 D C 1.135 177.350 176.300 -0.143 0.000 1.154 20 D CA 1.595 55.460 54.000 -0.225 0.000 0.876 20 D CB 0.632 41.426 40.800 -0.011 0.000 1.161 20 D HN 0.781 nan 8.370 nan 0.000 0.478 21 G N 2.443 111.141 108.800 -0.170 0.000 2.234 21 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 21 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 21 G C 1.129 175.970 174.900 -0.098 0.000 0.987 21 G CA 0.745 45.788 45.100 -0.095 0.000 0.625 21 G HN 0.545 nan 8.290 nan 0.000 0.532 22 T N -0.499 113.974 114.554 -0.134 0.000 3.085 22 T HA 0.173 4.523 4.350 0.000 0.000 0.241 22 T C 1.983 176.592 174.700 -0.153 0.000 0.988 22 T CA 1.315 63.348 62.100 -0.111 0.000 1.117 22 T CB 0.123 68.943 68.868 -0.080 0.000 0.978 22 T HN 0.369 nan 8.240 nan 0.000 0.454 23 Q N 1.289 120.951 119.800 -0.230 0.000 2.319 23 Q HA 0.193 4.533 4.340 0.000 0.000 0.202 23 Q C 0.647 176.472 176.000 -0.292 0.000 0.896 23 Q CA 0.271 55.934 55.803 -0.233 0.000 0.942 23 Q CB 0.722 29.343 28.738 -0.196 0.000 1.083 23 Q HN 0.527 nan 8.270 nan 0.000 0.510 24 T N -2.688 111.665 114.554 -0.334 0.000 2.838 24 T HA 0.176 4.527 4.350 0.000 0.000 0.292 24 T C -0.173 174.432 174.700 -0.160 0.000 1.113 24 T CA -0.705 61.242 62.100 -0.255 0.000 1.008 24 T CB 1.503 70.166 68.868 -0.341 0.000 1.259 24 T HN 0.007 nan 8.240 nan 0.000 0.520 25 D N -0.633 119.705 120.400 -0.104 0.000 2.325 25 D HA 0.151 4.791 4.640 0.000 0.000 0.234 25 D C 0.330 176.596 176.300 -0.056 0.000 1.122 25 D CA -0.069 53.889 54.000 -0.071 0.000 0.850 25 D CB -0.524 40.249 40.800 -0.045 0.000 0.921 25 D HN 0.609 nan 8.370 nan 0.000 0.513 26 D N -0.586 119.772 120.400 -0.071 0.000 2.911 26 D HA -0.174 4.466 4.640 0.000 0.000 0.199 26 D C -0.263 176.030 176.300 -0.012 0.000 1.041 26 D CA 0.528 54.506 54.000 -0.036 0.000 1.013 26 D CB -0.798 40.002 40.800 -0.000 0.000 1.093 26 D HN 0.432 nan 8.370 nan 0.000 0.431 27 R N -0.271 120.220 120.500 -0.015 0.000 2.459 27 R HA 0.586 4.926 4.340 0.000 0.000 0.281 27 R C -0.125 176.188 176.300 0.023 0.000 1.050 27 R CA -0.391 55.713 56.100 0.005 0.000 1.055 27 R CB 1.653 31.954 30.300 0.001 0.000 1.045 27 R HN -0.139 nan 8.270 nan 0.000 0.495 28 V N 3.834 123.774 119.914 0.043 0.000 2.569 28 V HA 0.213 4.333 4.120 0.000 0.000 0.301 28 V C -0.804 175.342 176.094 0.087 0.000 1.044 28 V CA -0.894 61.453 62.300 0.079 0.000 0.874 28 V CB 1.736 33.609 31.823 0.083 0.000 1.002 28 V HN 0.504 nan 8.190 nan 0.000 0.424 29 L N 6.920 128.218 121.223 0.125 0.000 2.305 29 L HA 0.685 5.025 4.340 0.000 0.000 0.281 29 L C -0.272 176.726 176.870 0.212 0.000 1.085 29 L CA 0.332 55.224 54.840 0.087 0.000 0.813 29 L CB 0.862 42.886 42.059 -0.058 0.000 1.157 29 L HN 0.704 nan 8.230 nan 0.000 0.436 30 I N 0.982 121.629 120.570 0.129 0.000 2.689 30 I HA 0.678 4.848 4.170 0.000 0.000 0.299 30 I C -1.270 174.924 176.117 0.128 0.000 1.059 30 I CA -0.805 60.595 61.300 0.167 0.000 1.055 30 I CB 2.131 40.193 38.000 0.104 0.000 1.243 30 I HN 0.611 nan 8.210 nan 0.000 0.425 31 D N 2.501 123.003 120.400 0.169 0.000 2.506 31 D HA 0.306 4.946 4.640 0.000 0.000 0.254 31 D C 0.907 177.253 176.300 0.077 0.000 1.089 31 D CA -0.308 53.760 54.000 0.113 0.000 1.050 31 D CB 1.295 42.186 40.800 0.152 0.000 1.221 31 D HN 0.614 nan 8.370 nan 0.000 0.589 32 S N -0.987 114.747 115.700 0.055 0.000 2.442 32 S HA -0.152 4.318 4.470 0.000 0.000 0.236 32 S C 0.785 175.408 174.600 0.039 0.000 1.007 32 S CA 0.821 59.045 58.200 0.039 0.000 0.965 32 S CB -0.357 62.860 63.200 0.029 0.000 0.773 32 S HN 0.471 nan 8.310 nan 0.000 0.504 33 D N 1.146 121.574 120.400 0.047 0.000 2.348 33 D HA 0.237 4.878 4.640 0.000 0.000 0.211 33 D C 1.560 177.881 176.300 0.034 0.000 0.998 33 D CA 0.918 54.940 54.000 0.036 0.000 0.873 33 D CB 0.022 40.843 40.800 0.036 0.000 0.925 33 D HN 0.613 nan 8.370 nan 0.000 0.524 34 G N 1.397 110.224 108.800 0.046 0.000 2.176 34 G HA2 -0.302 3.658 3.960 0.000 0.000 0.232 34 G HA3 -0.302 3.658 3.960 0.000 0.000 0.232 34 G C 0.495 175.415 174.900 0.034 0.000 0.986 34 G CA -0.001 45.123 45.100 0.041 0.000 0.643 34 G HN 0.342 nan 8.290 nan 0.000 0.522 35 R N 1.477 121.998 120.500 0.036 0.000 2.570 35 R HA 0.484 4.824 4.340 0.000 0.000 0.277 35 R C 0.197 176.510 176.300 0.023 0.000 1.039 35 R CA 0.616 56.700 56.100 -0.026 0.000 1.065 35 R CB 0.194 30.469 30.300 -0.042 0.000 0.964 35 R HN 0.479 nan 8.270 nan 0.000 0.428 36 E N 3.070 123.213 120.200 -0.094 0.000 2.227 36 E HA 0.389 4.740 4.350 0.000 0.000 0.268 36 E C -1.150 175.374 176.600 -0.127 0.000 0.907 36 E CA -0.708 55.712 56.400 0.034 0.000 0.786 36 E CB 1.415 31.143 29.700 0.046 0.000 1.191 36 E HN 0.339 nan 8.360 nan 0.000 0.411 37 F N 0.722 120.692 119.950 0.032 0.000 2.565 37 F HA 0.467 4.994 4.527 0.000 0.000 0.313 37 F C -0.200 175.626 175.800 0.043 0.000 1.091 37 F CA -1.080 56.941 58.000 0.035 0.000 0.915 37 F CB 1.582 40.594 39.000 0.021 0.000 1.208 37 F HN 0.191 nan 8.300 nan 0.000 0.453 38 V N -1.422 118.633 119.914 0.235 0.000 3.040 38 V HA 0.807 4.927 4.120 0.000 0.000 0.312 38 V C -0.588 175.573 176.094 0.112 0.000 1.115 38 V CA -0.852 61.535 62.300 0.146 0.000 0.998 38 V CB 1.805 33.703 31.823 0.125 0.000 1.042 38 V HN 0.641 nan 8.190 nan 0.000 0.433 39 S N 1.965 117.693 115.700 0.046 0.000 2.438 39 S HA 0.734 5.204 4.470 0.000 0.000 0.293 39 S C -0.072 174.531 174.600 0.004 0.000 1.141 39 S CA -0.325 57.894 58.200 0.031 0.000 1.080 39 S CB 1.072 64.281 63.200 0.015 0.000 0.978 39 S HN 1.407 nan 8.310 nan 0.000 0.479 40 V N 0.969 120.901 119.914 0.029 0.000 3.096 40 V HA 0.623 4.743 4.120 0.000 0.000 0.319 40 V C -0.422 175.704 176.094 0.054 0.000 1.103 40 V CA -0.844 61.477 62.300 0.034 0.000 1.016 40 V CB 1.676 33.546 31.823 0.078 0.000 1.090 40 V HN 0.871 nan 8.190 nan 0.000 0.449 41 H N 1.315 120.367 119.070 -0.029 0.000 2.489 41 H HA 0.511 5.067 4.556 0.000 0.000 0.343 41 H C 0.746 176.061 175.328 -0.022 0.000 1.086 41 H CA -0.560 55.469 56.048 -0.030 0.000 1.198 41 H CB 2.044 31.778 29.762 -0.047 0.000 1.490 41 H HN 0.731 nan 8.280 nan 0.000 0.504 42 R N 2.350 122.721 120.500 -0.214 0.000 2.120 42 R HA -0.094 4.246 4.340 0.000 0.000 0.234 42 R C 1.900 178.220 176.300 0.034 0.000 1.123 42 R CA 1.099 57.148 56.100 -0.085 0.000 0.975 42 R CB -0.245 29.974 30.300 -0.136 0.000 0.866 42 R HN 0.688 nan 8.270 nan 0.000 0.446 43 G N 1.599 110.523 108.800 0.207 0.000 2.418 43 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 43 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 43 G C 0.922 175.893 174.900 0.118 0.000 1.158 43 G CA 0.755 45.991 45.100 0.226 0.000 0.771 43 G HN 0.201 nan 8.290 nan 0.000 0.545 44 D N 0.765 121.250 120.400 0.141 0.000 2.117 44 D HA -0.075 4.565 4.640 0.000 0.000 0.197 44 D C 2.651 178.965 176.300 0.023 0.000 0.987 44 D CA 1.247 55.265 54.000 0.031 0.000 0.829 44 D CB -0.773 40.041 40.800 0.023 0.000 0.961 44 D HN 0.301 nan 8.370 nan 0.000 0.460 45 G N 1.065 109.889 108.800 0.040 0.000 2.476 45 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 45 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 45 G C 1.745 176.650 174.900 0.009 0.000 1.164 45 G CA 0.465 45.578 45.100 0.021 0.000 0.768 45 G HN 0.277 nan 8.290 nan 0.000 0.560 46 L N 0.526 121.755 121.223 0.011 0.000 2.017 46 L HA 0.025 4.365 4.340 0.000 0.000 0.208 46 L C 3.048 179.913 176.870 -0.009 0.000 1.073 46 L CA 1.604 56.445 54.840 0.002 0.000 0.745 46 L CB -0.510 41.553 42.059 0.006 0.000 0.894 46 L HN 0.312 nan 8.230 nan 0.000 0.432 47 G N -0.287 108.502 108.800 -0.018 0.000 2.402 47 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 47 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 47 G C 1.512 176.391 174.900 -0.035 0.000 1.162 47 G CA 0.935 46.011 45.100 -0.040 0.000 0.777 47 G HN 0.386 nan 8.290 nan 0.000 0.539 48 I N 1.433 121.988 120.570 -0.025 0.000 2.226 48 I HA -0.163 4.007 4.170 0.000 0.000 0.245 48 I C 3.277 179.389 176.117 -0.008 0.000 1.100 48 I CA 0.947 62.237 61.300 -0.018 0.000 1.374 48 I CB -0.172 37.823 38.000 -0.009 0.000 1.057 48 I HN 0.235 nan 8.210 nan 0.000 0.413 49 A N 0.675 123.492 122.820 -0.005 0.000 1.940 49 A HA -0.181 4.139 4.320 0.000 0.000 0.219 49 A C 2.512 180.094 177.584 -0.003 0.000 1.176 49 A CA 1.954 53.990 52.037 -0.002 0.000 0.631 49 A CB -0.766 18.234 19.000 -0.001 0.000 0.814 49 A HN 0.445 nan 8.150 nan 0.000 0.446 50 A N -0.385 122.431 122.820 -0.008 0.000 1.897 50 A HA 0.066 4.387 4.320 0.000 0.000 0.215 50 A C 2.148 179.728 177.584 -0.007 0.000 1.181 50 A CA 1.294 53.327 52.037 -0.008 0.000 0.620 50 A CB -0.547 18.445 19.000 -0.013 0.000 0.821 50 A HN 0.451 nan 8.150 nan 0.000 0.443 51 L N -0.957 120.259 121.223 -0.011 0.000 2.046 51 L HA -0.184 4.156 4.340 0.000 0.000 0.208 51 L C 2.798 179.671 176.870 0.006 0.000 1.077 51 L CA 1.740 56.577 54.840 -0.007 0.000 0.747 51 L CB -0.479 41.571 42.059 -0.014 0.000 0.896 51 L HN 0.438 nan 8.230 nan 0.000 0.432 52 R N 0.720 121.225 120.500 0.008 0.000 2.083 52 R HA -0.227 4.113 4.340 0.000 0.000 0.237 52 R C 2.376 178.685 176.300 0.015 0.000 1.137 52 R CA 1.809 57.919 56.100 0.016 0.000 0.951 52 R CB -0.132 30.177 30.300 0.015 0.000 0.851 52 R HN 0.216 nan 8.270 nan 0.000 0.434 53 K N 0.304 120.709 120.400 0.009 0.000 2.211 53 K HA -0.087 4.233 4.320 0.000 0.000 0.203 53 K C 1.817 178.422 176.600 0.007 0.000 1.050 53 K CA 1.584 57.875 56.287 0.007 0.000 0.945 53 K CB -0.029 32.473 32.500 0.004 0.000 0.732 53 K HN 0.266 nan 8.250 nan 0.000 0.451 54 S N -1.061 114.643 115.700 0.006 0.000 2.515 54 S HA 0.039 4.509 4.470 0.000 0.000 0.231 54 S C 1.299 175.905 174.600 0.010 0.000 0.987 54 S CA 0.809 59.012 58.200 0.006 0.000 0.936 54 S CB 0.041 63.242 63.200 0.002 0.000 0.766 54 S HN 0.531 nan 8.310 nan 0.000 0.528 55 G N 0.362 109.171 108.800 0.015 0.000 2.179 55 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 55 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 55 G C -0.078 174.839 174.900 0.028 0.000 0.990 55 G CA -0.053 45.059 45.100 0.019 0.000 0.646 55 G HN 0.516 nan 8.290 nan 0.000 0.517 56 L N 1.976 123.219 121.223 0.032 0.000 2.456 56 L HA 0.352 4.693 4.340 0.000 0.000 0.272 56 L C 1.475 178.392 176.870 0.077 0.000 1.189 56 L CA 0.074 54.944 54.840 0.050 0.000 0.846 56 L CB 0.485 42.570 42.059 0.044 0.000 1.111 56 L HN 0.177 nan 8.230 nan 0.000 0.475 60 I N 4.743 125.236 120.570 -0.129 0.000 2.336 60 I HA 0.504 4.674 4.170 0.000 0.000 0.292 60 I C -1.017 175.039 176.117 -0.103 0.000 0.991 60 I CA -0.683 60.556 61.300 -0.102 0.000 1.227 60 I CB 1.630 39.581 38.000 -0.082 0.000 1.366 60 I HN 0.456 nan 8.210 nan 0.000 0.466 61 L N 6.640 127.821 121.223 -0.069 0.000 2.349 61 L HA 0.632 4.972 4.340 0.000 0.000 0.278 61 L C -0.609 176.297 176.870 0.059 0.000 0.996 61 L CA 0.211 55.041 54.840 -0.017 0.000 0.825 61 L CB 1.671 43.730 42.059 0.000 0.000 1.243 61 L HN 0.575 nan 8.230 nan 0.000 0.412 62 S N 1.220 116.966 115.700 0.077 0.000 2.536 62 S HA 0.456 4.926 4.470 0.000 0.000 0.271 62 S C 0.720 175.382 174.600 0.104 0.000 1.134 62 S CA 0.143 58.408 58.200 0.108 0.000 0.897 62 S CB 1.493 64.760 63.200 0.113 0.000 1.094 62 S HN 0.831 nan 8.310 nan 0.000 0.473 63 T N 0.087 114.694 114.554 0.089 0.000 3.067 63 T HA 0.131 4.481 4.350 0.000 0.000 0.261 63 T C 0.570 175.316 174.700 0.077 0.000 1.110 63 T CA 0.404 62.542 62.100 0.065 0.000 1.113 63 T CB -0.273 68.623 68.868 0.045 0.000 0.917 63 T HN 0.519 nan 8.240 nan 0.000 0.499 64 E N 1.801 122.067 120.200 0.110 0.000 2.366 64 E HA 0.085 4.436 4.350 0.000 0.000 0.266 64 E C 1.030 177.741 176.600 0.185 0.000 1.015 64 E CA 0.097 56.569 56.400 0.120 0.000 0.906 64 E CB 0.666 30.441 29.700 0.124 0.000 0.979 64 E HN 0.429 nan 8.360 nan 0.000 0.443 65 Q N 2.930 122.806 119.800 0.126 0.000 2.245 65 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 65 Q C 0.397 176.506 176.000 0.181 0.000 0.955 65 Q CA 0.228 56.104 55.803 0.121 0.000 0.870 65 Q CB -0.007 28.752 28.738 0.035 0.000 0.945 65 Q HN 0.545 nan 8.270 nan 0.000 0.461 66 N N 1.941 120.709 118.700 0.112 0.000 2.412 66 N HA -0.045 4.695 4.740 0.000 0.000 0.254 66 N C -1.870 173.647 175.510 0.012 0.000 1.232 66 N CA -0.800 52.283 53.050 0.056 0.000 0.880 66 N CB 0.997 39.499 38.487 0.025 0.000 1.076 66 N HN -0.032 nan 8.380 nan 0.000 0.458 67 P HA -0.095 nan 4.420 nan 0.000 0.234 67 P C 1.447 178.615 177.300 -0.219 0.000 1.167 67 P CA 0.308 63.354 63.100 -0.090 0.000 0.763 67 P CB 0.256 31.934 31.700 -0.036 0.000 0.835 68 V N 0.342 120.146 119.914 -0.184 0.000 2.392 68 V HA -0.212 3.908 4.120 0.000 0.000 0.249 68 V C 2.327 178.211 176.094 -0.350 0.000 1.059 68 V CA 1.898 64.088 62.300 -0.184 0.000 1.051 68 V CB -0.864 30.915 31.823 -0.073 0.000 0.658 68 V HN -0.004 nan 8.190 nan 0.000 0.455 69 V N 0.405 119.980 119.914 -0.565 0.000 2.332 69 V HA -0.206 3.915 4.120 0.000 0.000 0.248 69 V C 2.615 178.245 176.094 -0.773 0.000 1.055 69 V CA 2.661 64.325 62.300 -1.060 0.000 1.038 69 V CB -0.700 30.550 31.823 -0.954 0.000 0.651 69 V HN 0.660 nan 8.190 nan 0.000 0.450 70 A N -0.404 122.030 122.820 -0.644 0.000 1.930 70 A HA 0.033 4.354 4.320 0.000 0.000 0.217 70 A C 2.419 179.855 177.584 -0.248 0.000 1.175 70 A CA 1.913 53.714 52.037 -0.393 0.000 0.627 70 A CB -0.911 17.925 19.000 -0.273 0.000 0.815 70 A HN 0.840 nan 8.150 nan 0.000 0.443 71 A N -0.019 122.662 122.820 -0.232 0.000 1.902 71 A HA -0.167 4.153 4.320 0.000 0.000 0.217 71 A C 2.183 179.689 177.584 -0.131 0.000 1.181 71 A CA 2.124 54.073 52.037 -0.148 0.000 0.623 71 A CB -0.427 18.499 19.000 -0.123 0.000 0.818 71 A HN 0.450 nan 8.150 nan 0.000 0.443 72 R N 0.186 120.578 120.500 -0.181 0.000 2.081 72 R HA 0.005 4.346 4.340 0.000 0.000 0.235 72 R C 2.132 178.371 176.300 -0.100 0.000 1.131 72 R CA 1.871 57.911 56.100 -0.100 0.000 0.960 72 R CB -0.920 29.362 30.300 -0.029 0.000 0.856 72 R HN 0.386 nan 8.270 nan 0.000 0.436 73 A N 0.525 123.240 122.820 -0.175 0.000 1.933 73 A HA -0.145 4.175 4.320 0.000 0.000 0.218 73 A C 2.199 179.742 177.584 -0.068 0.000 1.175 73 A CA 1.526 53.492 52.037 -0.118 0.000 0.628 73 A CB -0.465 18.445 19.000 -0.150 0.000 0.814 73 A HN 0.347 nan 8.150 nan 0.000 0.444 74 R N -0.771 119.685 120.500 -0.073 0.000 2.066 74 R HA -0.143 4.198 4.340 0.000 0.000 0.232 74 R C 2.320 178.602 176.300 -0.029 0.000 1.131 74 R CA 1.671 57.744 56.100 -0.044 0.000 0.955 74 R CB -0.226 30.046 30.300 -0.047 0.000 0.851 74 R HN 0.450 nan 8.270 nan 0.000 0.432 75 K N 1.228 121.610 120.400 -0.030 0.000 2.097 75 K HA -0.100 4.220 4.320 0.000 0.000 0.206 75 K C 1.724 178.319 176.600 -0.008 0.000 1.049 75 K CA 1.387 57.665 56.287 -0.015 0.000 0.933 75 K CB -0.215 32.279 32.500 -0.009 0.000 0.717 75 K HN 0.133 nan 8.250 nan 0.000 0.442 76 L N 0.426 121.643 121.223 -0.009 0.000 2.554 76 L HA 0.105 4.445 4.340 0.000 0.000 0.226 76 L C 0.191 177.060 176.870 -0.002 0.000 1.137 76 L CA 0.286 55.125 54.840 -0.002 0.000 0.863 76 L CB -0.312 41.749 42.059 0.002 0.000 0.985 76 L HN 0.174 nan 8.230 nan 0.000 0.451 77 K N 0.895 121.292 120.400 -0.006 0.000 3.071 77 K HA -0.188 4.132 4.320 0.000 0.000 0.265 77 K C -0.273 176.332 176.600 0.008 0.000 1.060 77 K CA 0.741 57.028 56.287 0.001 0.000 0.767 77 K CB -1.974 30.529 32.500 0.004 0.000 1.241 77 K HN 0.543 nan 8.250 nan 0.000 0.486 78 I N -4.097 116.475 120.570 0.004 0.000 2.785 78 I HA 0.616 4.786 4.170 0.000 0.000 0.302 78 I C -2.515 173.610 176.117 0.013 0.000 1.069 78 I CA -3.178 58.132 61.300 0.016 0.000 1.045 78 I CB 1.956 39.965 38.000 0.014 0.000 1.236 78 I HN -0.311 nan 8.210 nan 0.000 0.429 79 P HA 0.116 nan 4.420 nan 0.000 0.267 79 P C -0.867 176.436 177.300 0.005 0.000 1.200 79 P CA -0.109 63.021 63.100 0.050 0.000 0.772 79 P CB 0.919 32.693 31.700 0.124 0.000 0.855 80 V N 4.914 124.831 119.914 0.004 0.000 2.656 80 V HA 0.483 4.604 4.120 0.000 0.000 0.307 80 V C -1.114 175.005 176.094 0.041 0.000 1.051 80 V CA -0.870 61.420 62.300 -0.017 0.000 0.893 80 V CB 1.504 33.286 31.823 -0.070 0.000 0.999 80 V HN 0.306 nan 8.190 nan 0.000 0.426 81 L N 7.235 128.470 121.223 0.021 0.000 2.319 81 L HA 0.705 5.045 4.340 0.000 0.000 0.281 81 L C -0.580 176.347 176.870 0.096 0.000 1.005 81 L CA -0.377 54.489 54.840 0.044 0.000 0.828 81 L CB 1.354 43.410 42.059 -0.005 0.000 1.227 81 L HN 1.014 nan 8.230 nan 0.000 0.415 82 H N 0.465 119.511 119.070 -0.041 0.000 2.941 82 H HA 0.696 5.253 4.556 0.001 0.000 0.344 82 H C 0.595 175.910 175.328 -0.022 0.000 1.235 82 H CA -0.314 55.711 56.048 -0.038 0.000 1.149 82 H CB 1.785 31.506 29.762 -0.069 0.000 1.885 82 H HN 0.520 nan 8.280 nan 0.000 0.558 83 G N 0.173 108.937 108.800 -0.060 0.000 2.155 83 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 83 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 83 G C -0.155 174.707 174.900 -0.064 0.000 0.983 83 G CA 0.292 45.330 45.100 -0.103 0.000 0.676 83 G HN 0.544 nan 8.290 nan 0.000 0.528 84 I N 1.150 121.703 120.570 -0.029 0.000 2.556 84 I HA 0.148 4.319 4.170 0.000 0.000 0.284 84 I C 1.466 177.584 176.117 0.000 0.000 1.114 84 I CA -0.080 61.213 61.300 -0.012 0.000 1.418 84 I CB 1.049 39.053 38.000 0.007 0.000 1.394 84 I HN 0.123 nan 8.210 nan 0.000 0.552 85 D N 5.361 125.759 120.400 -0.003 0.000 2.077 85 D HA -0.094 4.547 4.640 0.000 0.000 0.196 85 D C 0.619 176.921 176.300 0.003 0.000 0.986 85 D CA 1.599 55.599 54.000 0.000 0.000 0.829 85 D CB 0.445 41.243 40.800 -0.003 0.000 0.983 85 D HN 0.286 nan 8.370 nan 0.000 0.453 86 R N 1.088 121.591 120.500 0.004 0.000 2.287 86 R HA 0.209 4.549 4.340 0.000 0.000 0.316 86 R C 0.887 177.192 176.300 0.007 0.000 1.050 86 R CA -0.233 55.869 56.100 0.003 0.000 0.983 86 R CB 1.134 31.436 30.300 0.002 0.000 1.140 86 R HN 0.135 nan 8.270 nan 0.000 0.528 87 K N 1.248 121.653 120.400 0.007 0.000 2.044 87 K HA -0.223 4.097 4.320 0.000 0.000 0.210 87 K C 1.301 177.899 176.600 -0.003 0.000 1.049 87 K CA 2.290 58.586 56.287 0.015 0.000 0.927 87 K CB 0.226 32.741 32.500 0.024 0.000 0.713 87 K HN 0.554 nan 8.250 nan 0.000 0.443 88 D N 0.748 121.133 120.400 -0.025 0.000 2.144 88 D HA -0.201 4.439 4.640 0.000 0.000 0.200 88 D C 1.934 178.238 176.300 0.006 0.000 0.978 88 D CA 1.152 55.132 54.000 -0.034 0.000 0.833 88 D CB -0.564 40.210 40.800 -0.043 0.000 0.961 88 D HN 0.241 nan 8.370 nan 0.000 0.470 89 L N 0.452 121.684 121.223 0.014 0.000 2.093 89 L HA -0.028 4.312 4.340 0.000 0.000 0.208 89 L C 2.861 179.764 176.870 0.054 0.000 1.085 89 L CA 1.068 55.926 54.840 0.030 0.000 0.755 89 L CB -0.544 41.529 42.059 0.022 0.000 0.904 89 L HN 0.066 nan 8.230 nan 0.000 0.435 90 A N 0.205 123.057 122.820 0.052 0.000 1.902 90 A HA -0.219 4.101 4.320 0.000 0.000 0.217 90 A C 2.210 179.871 177.584 0.129 0.000 1.181 90 A CA 1.546 53.630 52.037 0.079 0.000 0.623 90 A CB -0.617 18.414 19.000 0.051 0.000 0.818 90 A HN 0.313 nan 8.150 nan 0.000 0.443 91 L N -0.014 121.268 121.223 0.097 0.000 2.017 91 L HA -0.117 4.224 4.340 0.000 0.000 0.208 91 L C 2.279 179.282 176.870 0.222 0.000 1.073 91 L CA 2.645 57.572 54.840 0.145 0.000 0.745 91 L CB -0.628 41.468 42.059 0.062 0.000 0.894 91 L HN 0.460 nan 8.230 nan 0.000 0.432 92 K N -0.931 119.551 120.400 0.136 0.000 2.032 92 K HA -0.281 4.039 4.320 0.000 0.000 0.209 92 K C 2.271 178.953 176.600 0.136 0.000 1.048 92 K CA 2.041 58.401 56.287 0.120 0.000 0.927 92 K CB -0.276 32.266 32.500 0.071 0.000 0.712 92 K HN 0.553 nan 8.250 nan 0.000 0.441 93 Q N -0.621 119.261 119.800 0.136 0.000 2.084 93 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 93 Q C 1.912 178.013 176.000 0.167 0.000 0.978 93 Q CA 1.844 57.720 55.803 0.123 0.000 0.844 93 Q CB -0.273 28.529 28.738 0.108 0.000 0.898 93 Q HN 0.553 nan 8.270 nan 0.000 0.426 94 W N 0.481 121.802 121.300 0.034 0.000 2.358 94 W HA -0.244 4.416 4.660 0.000 0.000 0.303 94 W C 2.194 178.737 176.519 0.041 0.000 1.208 94 W CA 1.531 58.900 57.345 0.040 0.000 1.274 94 W CB -0.532 28.960 29.460 0.054 0.000 1.138 94 W HN 0.234 nan 8.180 nan 0.000 0.515 95 C N 0.466 119.908 119.300 0.237 0.000 2.432 95 C HA -0.178 4.283 4.460 0.000 0.000 0.277 95 C C 2.437 177.386 174.990 -0.069 0.000 1.249 95 C CA 1.644 60.683 59.018 0.036 0.000 1.725 95 C CB -1.284 26.559 27.740 0.172 0.000 2.028 95 C HN 0.408 nan 8.230 nan 0.000 0.477 96 E N 0.517 120.713 120.200 -0.006 0.000 2.106 96 E HA -0.182 4.168 4.350 0.000 0.000 0.192 96 E C 1.998 178.561 176.600 -0.062 0.000 0.984 96 E CA 0.915 57.301 56.400 -0.022 0.000 0.806 96 E CB -0.206 29.500 29.700 0.010 0.000 0.750 96 E HN 0.660 nan 8.360 nan 0.000 0.458 97 E N 0.574 120.723 120.200 -0.084 0.000 2.204 97 E HA -0.199 4.151 4.350 0.000 0.000 0.195 97 E C 1.619 178.123 176.600 -0.160 0.000 0.990 97 E CA 0.908 57.243 56.400 -0.107 0.000 0.821 97 E CB 0.071 29.710 29.700 -0.102 0.000 0.750 97 E HN 0.269 nan 8.360 nan 0.000 0.477 98 Q N -1.151 118.502 119.800 -0.244 0.000 2.247 98 Q HA 0.139 4.479 4.340 0.000 0.000 0.211 98 Q C 0.689 176.590 176.000 -0.165 0.000 0.861 98 Q CA 0.285 55.937 55.803 -0.252 0.000 0.949 98 Q CB 1.345 29.821 28.738 -0.436 0.000 1.115 98 Q HN 0.324 nan 8.270 nan 0.000 0.507 99 G N 1.897 110.625 108.800 -0.121 0.000 2.249 99 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 99 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 99 G C 0.031 174.893 174.900 -0.063 0.000 1.036 99 G CA 0.090 45.147 45.100 -0.072 0.000 0.824 99 G HN 0.332 nan 8.290 nan 0.000 0.504 100 I N 0.934 121.451 120.570 -0.088 0.000 2.395 100 I HA 0.455 4.625 4.170 0.000 0.000 0.289 100 I C 1.118 177.245 176.117 0.015 0.000 1.023 100 I CA -0.303 60.971 61.300 -0.042 0.000 1.350 100 I CB 1.417 39.375 38.000 -0.070 0.000 1.409 100 I HN 0.300 nan 8.210 nan 0.000 0.507 101 A N 8.524 131.367 122.820 0.039 0.000 2.451 101 A HA 0.320 4.640 4.320 0.000 0.000 0.266 101 A C -1.688 175.953 177.584 0.094 0.000 1.119 101 A CA -1.142 50.929 52.037 0.057 0.000 0.786 101 A CB -0.098 18.935 19.000 0.055 0.000 1.061 101 A HN 0.544 nan 8.150 nan 0.000 0.503 102 P HA -0.123 nan 4.420 nan 0.000 0.222 102 P C 0.704 178.081 177.300 0.128 0.000 1.147 102 P CA 1.128 64.303 63.100 0.125 0.000 0.790 102 P CB 0.249 32.008 31.700 0.097 0.000 0.780 103 E N -0.552 119.710 120.200 0.102 0.000 2.265 103 E HA -0.115 4.235 4.350 0.000 0.000 0.196 103 E C 1.342 178.067 176.600 0.207 0.000 0.996 103 E CA 0.898 57.361 56.400 0.104 0.000 0.832 103 E CB -0.525 29.215 29.700 0.067 0.000 0.756 103 E HN 0.295 nan 8.360 nan 0.000 0.491 104 R N 0.192 120.814 120.500 0.204 0.000 2.507 104 R HA 0.231 4.571 4.340 0.000 0.000 0.298 104 R C -0.640 175.801 176.300 0.234 0.000 0.999 104 R CA -0.129 56.111 56.100 0.233 0.000 1.082 104 R CB 0.890 31.279 30.300 0.149 0.000 1.246 104 R HN -0.052 nan 8.270 nan 0.000 0.553 105 V N 1.965 122.041 119.914 0.270 0.000 2.394 105 V HA 0.250 4.371 4.120 0.000 0.000 0.282 105 V C -0.131 176.153 176.094 0.316 0.000 1.031 105 V CA -0.749 61.717 62.300 0.277 0.000 0.881 105 V CB 1.911 33.911 31.823 0.295 0.000 0.982 105 V HN 0.206 nan 8.190 nan 0.000 0.451 106 L N 5.820 127.198 121.223 0.258 0.000 2.264 106 L HA 0.553 4.894 4.340 0.000 0.000 0.289 106 L C -1.260 175.755 176.870 0.242 0.000 1.044 106 L CA -0.487 54.508 54.840 0.258 0.000 0.807 106 L CB 0.825 42.969 42.059 0.141 0.000 1.192 106 L HN 0.742 nan 8.230 nan 0.000 0.425 107 Y N 4.726 125.106 120.300 0.134 0.000 2.350 107 Y HA 0.587 5.138 4.550 0.000 0.000 0.338 107 Y C -1.157 174.838 175.900 0.159 0.000 0.961 107 Y CA -0.769 57.411 58.100 0.134 0.000 1.100 107 Y CB 1.714 40.281 38.460 0.177 0.000 1.179 107 Y HN 0.261 nan 8.280 nan 0.000 0.454 108 V N 6.231 125.964 119.914 -0.303 0.000 2.417 108 V HA 0.883 5.003 4.120 0.000 0.000 0.291 108 V C 0.215 176.255 176.094 -0.090 0.000 1.024 108 V CA -0.042 62.214 62.300 -0.074 0.000 0.861 108 V CB 0.861 32.617 31.823 -0.113 0.000 0.985 108 V HN 0.997 nan 8.190 nan 0.000 0.436 109 G N 2.750 111.743 108.800 0.322 0.000 2.788 109 G HA2 0.535 4.495 3.960 0.000 0.000 0.293 109 G HA3 0.535 4.495 3.960 0.000 0.000 0.293 109 G C -0.088 174.931 174.900 0.198 0.000 1.392 109 G CA 0.025 45.282 45.100 0.261 0.000 0.810 109 G HN 0.603 nan 8.290 nan 0.000 0.508 110 N N -1.258 117.497 118.700 0.091 0.000 2.028 110 N HA 0.107 4.847 4.740 0.000 0.000 0.230 110 N C -0.961 174.610 175.510 0.101 0.000 1.354 110 N CA 0.074 53.172 53.050 0.080 0.000 0.855 110 N CB 1.523 40.036 38.487 0.043 0.000 1.111 110 N HN 0.420 nan 8.380 nan 0.000 0.480 111 D N 0.109 120.537 120.400 0.047 0.000 2.636 111 D HA 0.228 4.868 4.640 0.000 0.000 0.275 111 D C 1.442 177.698 176.300 -0.074 0.000 1.130 111 D CA -0.275 53.758 54.000 0.055 0.000 1.031 111 D CB 2.749 43.586 40.800 0.063 0.000 1.451 111 D HN -0.169 nan 8.370 nan 0.000 0.505 112 V N 0.478 120.342 119.914 -0.084 0.000 2.759 112 V HA -0.103 4.018 4.120 0.000 0.000 0.256 112 V C 1.387 177.412 176.094 -0.115 0.000 1.080 112 V CA 1.765 64.001 62.300 -0.107 0.000 1.101 112 V CB -0.928 30.842 31.823 -0.089 0.000 0.698 112 V HN 0.552 nan 8.190 nan 0.000 0.477 113 N N 0.352 118.999 118.700 -0.088 0.000 2.571 113 N HA -0.120 4.620 4.740 0.000 0.000 0.189 113 N C 1.033 176.486 175.510 -0.095 0.000 1.154 113 N CA 1.293 54.300 53.050 -0.071 0.000 0.907 113 N CB -0.605 37.863 38.487 -0.032 0.000 0.977 113 N HN 0.573 nan 8.380 nan 0.000 0.449 114 D N 0.359 120.660 120.400 -0.165 0.000 2.346 114 D HA 0.109 4.750 4.640 0.000 0.000 0.206 114 D C 1.899 177.891 176.300 -0.514 0.000 1.001 114 D CA -0.006 53.831 54.000 -0.271 0.000 0.871 114 D CB 0.402 41.043 40.800 -0.265 0.000 0.943 114 D HN 0.269 nan 8.370 nan 0.000 0.518 115 L N 1.116 122.093 121.223 -0.411 0.000 2.046 115 L HA -0.122 4.218 4.340 0.000 0.000 0.208 115 L C -0.434 176.363 176.870 -0.122 0.000 1.077 115 L CA 1.378 56.037 54.840 -0.303 0.000 0.747 115 L CB -1.578 40.386 42.059 -0.159 0.000 0.896 115 L HN 0.011 nan 8.230 nan 0.000 0.432 116 P HA -0.090 nan 4.420 nan 0.000 0.220 116 P C 1.675 178.923 177.300 -0.086 0.000 1.148 116 P CA 1.168 64.227 63.100 -0.068 0.000 0.803 116 P CB -0.119 31.543 31.700 -0.063 0.000 0.782 117 C N -1.993 117.194 119.300 -0.189 0.000 2.446 117 C HA -0.073 4.387 4.460 0.000 0.000 0.277 117 C C 2.411 177.322 174.990 -0.132 0.000 1.275 117 C CA 0.408 59.232 59.018 -0.324 0.000 1.727 117 C CB -2.044 25.155 27.740 -0.902 0.000 2.010 117 C HN 0.134 nan 8.230 nan 0.000 0.486 118 F N 1.975 121.770 119.950 -0.257 0.000 2.120 118 F HA -0.188 4.339 4.527 0.000 0.000 0.300 118 F C 2.542 178.305 175.800 -0.060 0.000 1.095 118 F CA 1.414 59.361 58.000 -0.089 0.000 1.249 118 F CB -1.364 37.628 39.000 -0.013 0.000 0.995 118 F HN 0.225 nan 8.300 nan 0.000 0.480 119 A N -0.524 122.378 122.820 0.136 0.000 2.014 119 A HA -0.062 4.258 4.320 0.000 0.000 0.218 119 A C 2.312 179.912 177.584 0.027 0.000 1.163 119 A CA 0.956 53.029 52.037 0.060 0.000 0.652 119 A CB -0.875 18.148 19.000 0.038 0.000 0.808 119 A HN 0.388 nan 8.150 nan 0.000 0.449 120 L N -0.248 120.986 121.223 0.020 0.000 2.179 120 L HA 0.005 4.345 4.340 0.000 0.000 0.208 120 L C 1.043 177.936 176.870 0.038 0.000 1.096 120 L CA 0.536 55.388 54.840 0.021 0.000 0.779 120 L CB -0.253 41.815 42.059 0.014 0.000 0.922 120 L HN 0.408 nan 8.230 nan 0.000 0.443 121 V N -4.054 115.887 119.914 0.045 0.000 2.975 121 V HA 0.604 4.724 4.120 0.000 0.000 0.318 121 V C 1.171 177.281 176.094 0.027 0.000 1.077 121 V CA -0.258 62.089 62.300 0.079 0.000 1.000 121 V CB 1.125 33.038 31.823 0.151 0.000 1.066 121 V HN 0.110 nan 8.190 nan 0.000 0.452 122 G N 0.520 109.352 108.800 0.053 0.000 2.403 122 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 122 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 122 G C 0.217 174.921 174.900 -0.326 0.000 1.154 122 G CA 0.216 45.253 45.100 -0.105 0.000 0.784 122 G HN 0.774 nan 8.290 nan 0.000 0.538 123 W N 1.766 123.073 121.300 0.013 0.000 2.148 123 W HA 0.389 5.049 4.660 0.000 0.000 0.288 123 W C -2.344 174.145 176.519 -0.051 0.000 0.920 123 W CA -2.337 55.003 57.345 -0.008 0.000 1.904 123 W CB 1.205 30.686 29.460 0.034 0.000 2.083 123 W HN -0.056 nan 8.180 nan 0.000 0.398 124 P HA 0.141 nan 4.420 nan 0.000 0.276 124 P C -0.400 176.663 177.300 -0.396 0.000 1.243 124 P CA 0.394 63.225 63.100 -0.448 0.000 0.768 124 P CB 2.002 33.130 31.700 -0.954 0.000 0.856 125 V N 3.322 123.094 119.914 -0.237 0.000 2.487 125 V HA 0.608 4.728 4.120 0.000 0.000 0.298 125 V C 0.301 176.471 176.094 0.127 0.000 1.028 125 V CA -0.865 61.448 62.300 0.021 0.000 0.860 125 V CB 1.736 33.673 31.823 0.190 0.000 0.991 125 V HN 0.692 nan 8.190 nan 0.000 0.427 126 A N 4.199 127.137 122.820 0.196 0.000 2.312 126 A HA 0.838 5.158 4.320 0.000 0.000 0.326 126 A C -0.040 177.645 177.584 0.168 0.000 1.172 126 A CA -0.547 51.668 52.037 0.297 0.000 0.821 126 A CB 1.375 20.570 19.000 0.325 0.000 1.166 126 A HN 1.310 nan 8.150 nan 0.000 0.493 127 V N 0.142 120.124 119.914 0.114 0.000 3.051 127 V HA 0.472 4.592 4.120 0.000 0.000 0.306 127 V C 1.448 177.565 176.094 0.038 0.000 1.083 127 V CA 0.276 62.598 62.300 0.037 0.000 1.104 127 V CB 0.200 32.015 31.823 -0.014 0.000 1.027 127 V HN 1.384 nan 8.190 nan 0.000 0.483 128 A N 2.267 125.095 122.820 0.014 0.000 1.978 128 A HA -0.098 4.222 4.320 0.000 0.000 0.220 128 A C 2.132 179.707 177.584 -0.015 0.000 1.170 128 A CA 2.170 54.215 52.037 0.013 0.000 0.636 128 A CB -0.973 18.028 19.000 0.003 0.000 0.810 128 A HN 1.576 nan 8.150 nan 0.000 0.448 129 S N -0.665 115.009 115.700 -0.043 0.000 2.631 129 S HA 0.570 5.040 4.470 0.000 0.000 0.217 129 S C 0.803 175.315 174.600 -0.146 0.000 0.958 129 S CA 0.151 58.297 58.200 -0.090 0.000 0.920 129 S CB -0.647 62.497 63.200 -0.093 0.000 0.776 129 S HN 0.811 nan 8.310 nan 0.000 0.517 130 A N 2.464 125.240 122.820 -0.074 0.000 2.466 130 A HA 0.278 4.598 4.320 0.000 0.000 0.238 130 A C 0.432 177.942 177.584 -0.124 0.000 1.074 130 A CA -0.192 51.812 52.037 -0.055 0.000 0.774 130 A CB -0.118 18.928 19.000 0.076 0.000 1.015 130 A HN 0.594 nan 8.150 nan 0.000 0.498 131 H N 0.899 119.982 119.070 0.022 0.000 2.771 131 H HA -0.010 4.547 4.556 0.001 0.000 0.364 131 H C 0.887 176.231 175.328 0.027 0.000 1.133 131 H CA 0.719 56.776 56.048 0.016 0.000 1.423 131 H CB 0.740 30.502 29.762 0.000 0.000 1.425 131 H HN 0.939 nan 8.280 nan 0.000 0.606 132 D N 1.409 121.891 120.400 0.136 0.000 2.303 132 D HA -0.255 4.386 4.640 0.000 0.000 0.190 132 D C 1.932 178.285 176.300 0.088 0.000 1.011 132 D CA 2.468 56.521 54.000 0.088 0.000 0.860 132 D CB -1.052 39.792 40.800 0.073 0.000 0.961 132 D HN 0.402 nan 8.370 nan 0.000 0.453 133 V N -1.510 118.454 119.914 0.084 0.000 2.626 133 V HA -0.107 4.013 4.120 0.000 0.000 0.252 133 V C 2.432 178.585 176.094 0.098 0.000 1.067 133 V CA 1.344 63.687 62.300 0.072 0.000 1.081 133 V CB -0.764 31.085 31.823 0.044 0.000 0.686 133 V HN 0.229 nan 8.190 nan 0.000 0.468 134 V N 0.153 120.131 119.914 0.108 0.000 2.323 134 V HA -0.126 3.995 4.120 0.000 0.000 0.244 134 V C 2.882 179.138 176.094 0.270 0.000 1.041 134 V CA 2.230 64.619 62.300 0.150 0.000 1.025 134 V CB -0.872 30.994 31.823 0.072 0.000 0.656 134 V HN 0.426 nan 8.190 nan 0.000 0.451 135 R N 0.225 120.833 120.500 0.180 0.000 2.096 135 R HA -0.170 4.170 4.340 0.000 0.000 0.240 135 R C 2.438 178.824 176.300 0.142 0.000 1.139 135 R CA 1.794 57.987 56.100 0.155 0.000 0.952 135 R CB -0.856 29.501 30.300 0.095 0.000 0.854 135 R HN 0.602 nan 8.270 nan 0.000 0.436 136 G N -0.112 108.760 108.800 0.120 0.000 2.418 136 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 136 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 136 G C 1.424 176.389 174.900 0.108 0.000 1.158 136 G CA 0.728 45.884 45.100 0.093 0.000 0.771 136 G HN 0.443 nan 8.290 nan 0.000 0.545 137 A N 0.540 123.466 122.820 0.176 0.000 2.066 137 A HA 0.590 4.911 4.320 0.000 0.000 0.218 137 A C 1.757 179.439 177.584 0.162 0.000 1.157 137 A CA 1.145 53.308 52.037 0.211 0.000 0.670 137 A CB -0.476 18.713 19.000 0.315 0.000 0.804 137 A HN 0.831 nan 8.150 nan 0.000 0.453 138 A N -0.594 122.309 122.820 0.138 0.000 2.425 138 A HA 0.373 4.694 4.320 0.000 0.000 0.242 138 A C 1.274 178.801 177.584 -0.095 0.000 1.077 138 A CA 0.234 52.188 52.037 -0.139 0.000 0.781 138 A CB 0.051 19.042 19.000 -0.014 0.000 1.020 138 A HN 0.499 nan 8.150 nan 0.000 0.494 139 R N 0.335 120.747 120.500 -0.146 0.000 2.161 139 R HA 0.279 4.619 4.340 0.000 0.000 0.213 139 R C 0.448 176.743 176.300 -0.008 0.000 1.055 139 R CA 1.205 57.243 56.100 -0.104 0.000 0.996 139 R CB 0.005 30.182 30.300 -0.205 0.000 0.901 139 R HN 0.870 nan 8.270 nan 0.000 0.456 140 A N -0.053 122.801 122.820 0.057 0.000 2.539 140 A HA 0.602 4.922 4.320 0.000 0.000 0.296 140 A C -1.479 176.213 177.584 0.179 0.000 1.073 140 A CA -0.657 51.434 52.037 0.089 0.000 0.700 140 A CB 2.258 21.295 19.000 0.062 0.000 1.296 140 A HN -0.001 nan 8.150 nan 0.000 0.405 141 V N 1.674 121.707 119.914 0.198 0.000 2.531 141 V HA 0.574 4.694 4.120 0.000 0.000 0.301 141 V C 0.679 176.968 176.094 0.327 0.000 1.034 141 V CA -0.137 62.297 62.300 0.222 0.000 0.865 141 V CB 1.709 33.612 31.823 0.133 0.000 0.995 141 V HN 1.188 nan 8.190 nan 0.000 0.424 142 T N 0.313 115.034 114.554 0.279 0.000 2.860 142 T HA 0.148 4.498 4.350 0.000 0.000 0.299 142 T C 1.227 176.010 174.700 0.138 0.000 1.045 142 T CA 0.435 62.661 62.100 0.209 0.000 1.071 142 T CB 1.215 70.062 68.868 -0.034 0.000 0.985 142 T HN 0.923 nan 8.240 nan 0.000 0.537 143 T N -1.510 113.113 114.554 0.116 0.000 3.051 143 T HA 0.201 4.552 4.350 0.000 0.000 0.255 143 T C 0.659 175.365 174.700 0.011 0.000 1.085 143 T CA -0.171 61.970 62.100 0.068 0.000 1.109 143 T CB -0.052 68.864 68.868 0.080 0.000 0.921 143 T HN 0.447 nan 8.240 nan 0.000 0.488 144 V N 4.804 124.702 119.914 -0.028 0.000 2.481 144 V HA 0.420 4.540 4.120 0.000 0.000 0.286 144 V C -2.098 173.947 176.094 -0.081 0.000 1.042 144 V CA -2.258 59.998 62.300 -0.073 0.000 0.928 144 V CB 1.533 33.281 31.823 -0.125 0.000 0.986 144 V HN 0.290 nan 8.190 nan 0.000 0.462 145 P HA 0.172 nan 4.420 nan 0.000 0.274 145 P C 0.158 177.395 177.300 -0.105 0.000 1.246 145 P CA -0.108 62.946 63.100 -0.078 0.000 0.795 145 P CB 0.641 32.301 31.700 -0.066 0.000 1.006 146 G N -0.612 108.132 108.800 -0.094 0.000 2.305 146 G HA2 0.296 4.257 3.960 0.000 0.000 0.243 146 G HA3 0.296 4.257 3.960 0.000 0.000 0.243 146 G C 1.047 175.879 174.900 -0.113 0.000 1.288 146 G CA 0.361 45.396 45.100 -0.109 0.000 0.901 146 G HN 0.872 nan 8.290 nan 0.000 0.516 147 G N 1.724 110.448 108.800 -0.126 0.000 2.176 147 G HA2 -0.267 3.694 3.960 0.000 0.000 0.253 147 G HA3 -0.267 3.694 3.960 0.000 0.000 0.253 147 G C 0.743 175.600 174.900 -0.073 0.000 0.979 147 G CA 0.780 45.830 45.100 -0.083 0.000 0.641 147 G HN 0.875 nan 8.290 nan 0.000 0.530 148 D N -0.375 119.895 120.400 -0.216 0.000 2.469 148 D HA 0.441 5.081 4.640 0.000 0.000 0.215 148 D C 1.566 177.389 176.300 -0.795 0.000 1.154 148 D CA 1.095 54.877 54.000 -0.362 0.000 0.832 148 D CB -0.249 40.446 40.800 -0.175 0.000 1.008 148 D HN 1.399 nan 8.370 nan 0.000 0.506 149 G N -0.013 108.356 108.800 -0.719 0.000 2.151 149 G HA2 -0.153 3.807 3.960 0.000 0.000 0.156 149 G HA3 -0.153 3.807 3.960 0.000 0.000 0.156 149 G C 1.170 175.888 174.900 -0.304 0.000 1.017 149 G CA 0.304 45.070 45.100 -0.556 0.000 0.686 149 G HN 0.409 nan 8.290 nan 0.000 0.503 150 A N 0.207 122.873 122.820 -0.257 0.000 1.933 150 A HA 0.139 4.459 4.320 0.000 0.000 0.218 150 A C 2.341 179.765 177.584 -0.267 0.000 1.175 150 A CA 1.952 53.850 52.037 -0.232 0.000 0.628 150 A CB -0.275 18.619 19.000 -0.177 0.000 0.814 150 A HN 0.652 nan 8.150 nan 0.000 0.444 151 I N -0.543 119.899 120.570 -0.213 0.000 2.439 151 I HA -0.127 4.043 4.170 0.000 0.000 0.251 151 I C 2.400 178.391 176.117 -0.210 0.000 1.139 151 I CA 1.363 62.542 61.300 -0.200 0.000 1.438 151 I CB -1.366 36.558 38.000 -0.127 0.000 1.085 151 I HN 0.435 nan 8.210 nan 0.000 0.427 152 R N 1.286 121.678 120.500 -0.180 0.000 2.081 152 R HA -0.218 4.123 4.340 0.000 0.000 0.235 152 R C 2.267 178.427 176.300 -0.233 0.000 1.131 152 R CA 1.793 57.799 56.100 -0.157 0.000 0.960 152 R CB -0.142 30.097 30.300 -0.101 0.000 0.856 152 R HN 0.421 nan 8.270 nan 0.000 0.436 153 E N 0.403 120.417 120.200 -0.311 0.000 2.085 153 E HA -0.211 4.140 4.350 0.000 0.000 0.194 153 E C 1.977 178.070 176.600 -0.846 0.000 0.994 153 E CA 1.591 57.724 56.400 -0.444 0.000 0.801 153 E CB -0.113 29.343 29.700 -0.406 0.000 0.743 153 E HN 0.438 nan 8.360 nan 0.000 0.453 154 I N 0.995 121.037 120.570 -0.881 0.000 2.226 154 I HA -0.261 3.909 4.170 0.000 0.000 0.245 154 I C 2.619 178.482 176.117 -0.422 0.000 1.100 154 I CA 1.003 61.738 61.300 -0.942 0.000 1.374 154 I CB -0.383 37.274 38.000 -0.572 0.000 1.057 154 I HN 0.187 nan 8.210 nan 0.000 0.413 155 A N 0.805 123.458 122.820 -0.277 0.000 1.940 155 A HA -0.245 4.075 4.320 0.000 0.000 0.219 155 A C 2.508 180.041 177.584 -0.086 0.000 1.176 155 A CA 2.256 54.212 52.037 -0.135 0.000 0.631 155 A CB -0.834 18.104 19.000 -0.104 0.000 0.814 155 A HN 0.545 nan 8.150 nan 0.000 0.446 156 S N -1.510 114.117 115.700 -0.122 0.000 2.402 156 S HA -0.181 4.290 4.470 0.000 0.000 0.229 156 S C 1.743 176.418 174.600 0.126 0.000 1.021 156 S CA 1.165 59.355 58.200 -0.016 0.000 0.974 156 S CB -0.662 62.525 63.200 -0.022 0.000 0.800 156 S HN 0.647 nan 8.310 nan 0.000 0.484 157 W N 1.772 123.043 121.300 -0.049 0.000 2.358 157 W HA 0.103 4.763 4.660 -0.000 0.000 0.303 157 W C 2.208 178.677 176.519 -0.084 0.000 1.208 157 W CA -0.194 57.112 57.345 -0.065 0.000 1.274 157 W CB -1.003 28.411 29.460 -0.077 0.000 1.138 157 W HN 0.300 nan 8.180 nan 0.000 0.515 158 I N -0.634 120.025 120.570 0.148 0.000 2.333 158 I HA -0.124 4.046 4.170 0.000 0.000 0.246 158 I C 1.986 178.114 176.117 0.018 0.000 1.106 158 I CA 1.336 62.658 61.300 0.038 0.000 1.411 158 I CB -1.449 36.551 38.000 -0.000 0.000 1.082 158 I HN -0.034 nan 8.210 nan 0.000 0.420 159 L N -0.407 120.829 121.223 0.021 0.000 2.664 159 L HA 0.415 4.755 4.340 0.000 0.000 0.233 159 L C 0.855 177.735 176.870 0.016 0.000 1.113 159 L CA 0.114 54.960 54.840 0.009 0.000 0.896 159 L CB 0.094 42.152 42.059 -0.002 0.000 1.163 159 L HN 0.373 nan 8.230 nan 0.000 0.497 160 G N 0.587 109.408 108.800 0.034 0.000 2.746 160 G HA2 -0.170 3.790 3.960 0.000 0.000 0.685 160 G HA3 -0.170 3.790 3.960 0.000 0.000 0.685 160 G C -2.390 172.528 174.900 0.029 0.000 1.350 160 G CA -0.601 44.520 45.100 0.034 0.000 0.837 160 G HN -0.050 nan 8.290 nan 0.000 0.564 161 P HA -0.062 nan 4.420 nan 0.000 0.218 161 P C 2.048 179.355 177.300 0.011 0.000 1.148 161 P CA 2.340 65.454 63.100 0.023 0.000 0.822 161 P CB -0.041 31.674 31.700 0.025 0.000 0.784 162 S N -1.026 114.680 115.700 0.009 0.000 2.562 162 S HA 0.029 4.500 4.470 0.000 0.000 0.221 162 S C 1.050 175.651 174.600 0.001 0.000 0.975 162 S CA 0.068 58.271 58.200 0.005 0.000 0.918 162 S CB -1.222 61.981 63.200 0.005 0.000 0.772 162 S HN 0.072 nan 8.310 nan 0.000 0.531 163 L N 0.875 122.098 121.223 0.000 0.000 3.865 163 L HA -0.220 4.120 4.340 0.000 0.000 0.408 163 L C 0.378 177.246 176.870 -0.003 0.000 1.209 163 L CA 0.537 55.373 54.840 -0.005 0.000 0.940 163 L CB -2.552 39.500 42.059 -0.011 0.000 1.971 163 L HN 0.486 nan 8.230 nan 0.000 0.899 164 D N 0.000 120.400 120.400 0.000 0.000 6.856 164 D HA 0.000 4.640 4.640 0.000 0.000 0.175 164 D CA 0.000 54.000 54.000 0.001 0.000 0.868 164 D CB 0.000 40.801 40.800 0.002 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683