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 1qip_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEPQPPSGGL TDEAALSCCS DADPSTKDFL LQQTMLRVKD PKKSLDFYTR DATA SEQUENCE VLGMTLIQKC DFPIMKFSLY FLAYEDKNDI PKEKDEKIAW ALSRKATLEL DATA SEQUENCE THNWGTEDDE TQSYHNGNSD PRGFGHIGIA VPDVYSACKR FEELGVKFVK DATA SEQUENCE KPDDGKMKGL AFIQDPDGYW IEILNPNKMA TLM 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 E N 0.600 120.801 120.200 0.001 0.000 2.280 2 E HA 0.320 4.670 4.350 0.000 0.000 0.197 2 E C -1.502 175.099 176.600 0.001 0.000 0.913 2 E CA 0.606 57.007 56.400 0.001 0.000 0.995 2 E CB -0.125 29.576 29.700 0.001 0.000 0.991 2 E HN 0.689 nan 8.360 nan 0.000 0.484 3 P HA 0.034 nan 4.420 nan 0.000 0.271 3 P C -0.915 176.386 177.300 0.001 0.000 1.216 3 P CA -0.035 63.066 63.100 0.001 0.000 0.776 3 P CB 0.754 32.455 31.700 0.001 0.000 0.881 4 Q N 3.423 123.223 119.800 0.001 0.000 2.255 4 Q HA 0.102 4.442 4.340 0.000 0.000 0.280 4 Q C -1.719 174.282 176.000 0.002 0.000 1.068 4 Q CA -1.358 54.446 55.803 0.001 0.000 0.911 4 Q CB 0.117 28.855 28.738 0.001 0.000 1.157 4 Q HN 0.317 nan 8.270 nan 0.000 0.380 5 P HA 0.156 nan 4.420 nan 0.000 0.269 5 P C -2.512 174.789 177.300 0.002 0.000 1.215 5 P CA -0.984 62.117 63.100 0.002 0.000 0.780 5 P CB -0.254 31.448 31.700 0.002 0.000 0.898 6 P HA 0.099 nan 4.420 nan 0.000 0.269 6 P C -0.210 177.092 177.300 0.003 0.000 1.215 6 P CA 0.091 63.192 63.100 0.002 0.000 0.780 6 P CB 0.231 31.932 31.700 0.003 0.000 0.898 7 S N 0.491 116.192 115.700 0.002 0.000 2.549 7 S HA 0.503 4.973 4.470 0.000 0.000 0.279 7 S C 0.772 175.374 174.600 0.004 0.000 1.321 7 S CA 0.076 58.277 58.200 0.003 0.000 1.054 7 S CB 0.773 63.975 63.200 0.002 0.000 0.899 7 S HN 0.680 nan 8.310 nan 0.000 0.497 8 G N 1.275 110.078 108.800 0.004 0.000 3.211 8 G HA2 0.693 4.653 3.960 0.000 0.000 0.167 8 G HA3 0.693 4.653 3.960 0.000 0.000 0.167 8 G C 0.040 174.944 174.900 0.006 0.000 1.212 8 G CA -0.473 44.630 45.100 0.005 0.000 0.928 8 G HN 0.875 nan 8.290 nan 0.000 0.607 9 G N -0.821 107.983 108.800 0.007 0.000 2.476 9 G HA2 0.488 4.449 3.960 0.000 0.000 0.269 9 G HA3 0.488 4.449 3.960 0.000 0.000 0.269 9 G C -0.114 174.791 174.900 0.007 0.000 1.195 9 G CA -0.576 44.529 45.100 0.008 0.000 0.843 9 G HN 0.474 nan 8.290 nan 0.000 0.545 10 L N 1.173 122.400 121.223 0.008 0.000 2.397 10 L HA 0.241 4.581 4.340 0.000 0.000 0.271 10 L C 1.526 178.401 176.870 0.008 0.000 1.148 10 L CA -0.665 54.179 54.840 0.007 0.000 0.825 10 L CB 0.861 42.925 42.059 0.007 0.000 1.117 10 L HN 0.719 nan 8.230 nan 0.000 0.456 11 T N -2.382 112.176 114.554 0.007 0.000 2.766 11 T HA 0.040 4.390 4.350 0.000 0.000 0.295 11 T C 0.744 175.448 174.700 0.008 0.000 1.024 11 T CA -0.768 61.337 62.100 0.007 0.000 1.018 11 T CB 0.954 69.825 68.868 0.006 0.000 1.002 11 T HN 0.493 nan 8.240 nan 0.000 0.532 12 D N 0.605 121.010 120.400 0.008 0.000 2.149 12 D HA -0.067 4.573 4.640 0.000 0.000 0.198 12 D C 2.031 178.335 176.300 0.007 0.000 0.990 12 D CA 1.337 55.342 54.000 0.008 0.000 0.839 12 D CB -0.212 40.593 40.800 0.008 0.000 0.948 12 D HN 0.728 nan 8.370 nan 0.000 0.460 13 E N 0.622 120.826 120.200 0.006 0.000 2.077 13 E HA -0.058 4.292 4.350 0.000 0.000 0.193 13 E C 2.061 178.664 176.600 0.004 0.000 0.989 13 E CA 1.187 57.590 56.400 0.005 0.000 0.800 13 E CB -0.308 29.395 29.700 0.004 0.000 0.746 13 E HN 0.233 nan 8.360 nan 0.000 0.452 14 A N 1.027 123.850 122.820 0.005 0.000 1.902 14 A HA -0.123 4.197 4.320 0.000 0.000 0.217 14 A C 2.366 179.952 177.584 0.004 0.000 1.181 14 A CA 1.909 53.948 52.037 0.004 0.000 0.623 14 A CB -0.908 18.095 19.000 0.004 0.000 0.818 14 A HN 0.290 nan 8.150 nan 0.000 0.443 15 A N -0.143 122.680 122.820 0.005 0.000 1.877 15 A HA -0.075 4.245 4.320 0.000 0.000 0.216 15 A C 2.152 179.739 177.584 0.005 0.000 1.186 15 A CA 1.571 53.611 52.037 0.006 0.000 0.620 15 A CB -0.691 18.314 19.000 0.007 0.000 0.822 15 A HN 0.478 nan 8.150 nan 0.000 0.443 16 L N 0.636 121.862 121.223 0.005 0.000 2.131 16 L HA -0.174 4.166 4.340 0.000 0.000 0.210 16 L C 2.898 179.769 176.870 0.002 0.000 1.092 16 L CA 1.431 56.273 54.840 0.004 0.000 0.759 16 L CB -0.500 41.561 42.059 0.004 0.000 0.903 16 L HN 0.625 nan 8.230 nan 0.000 0.435 17 S N -1.437 114.265 115.700 0.002 0.000 2.442 17 S HA -0.167 4.303 4.470 0.000 0.000 0.236 17 S C 1.651 176.252 174.600 0.001 0.000 1.007 17 S CA 0.965 59.166 58.200 0.001 0.000 0.965 17 S CB -0.712 62.489 63.200 0.002 0.000 0.773 17 S HN 0.483 nan 8.310 nan 0.000 0.504 18 C N 1.187 120.488 119.300 0.002 0.000 2.791 18 C HA 0.497 4.957 4.460 0.000 0.000 0.270 18 C C 0.807 175.798 174.990 0.002 0.000 1.257 18 C CA -1.157 57.862 59.018 0.002 0.000 1.699 18 C CB -1.801 25.940 27.740 0.003 0.000 1.904 18 C HN 0.583 nan 8.230 nan 0.000 0.603 19 C N 1.614 120.914 119.300 0.001 0.000 2.319 19 C HA 0.616 5.076 4.460 0.000 0.000 0.335 19 C C 0.600 175.589 174.990 -0.003 0.000 1.274 19 C CA -0.002 59.016 59.018 0.000 0.000 1.806 19 C CB 0.396 28.137 27.740 0.001 0.000 2.329 19 C HN 0.520 nan 8.230 nan 0.000 0.524 20 S N 1.786 117.483 115.700 -0.005 0.000 2.537 20 S HA 0.373 4.843 4.470 0.000 0.000 0.301 20 S C -0.601 173.990 174.600 -0.014 0.000 1.092 20 S CA -0.542 57.653 58.200 -0.009 0.000 1.048 20 S CB 0.930 64.123 63.200 -0.011 0.000 1.053 20 S HN 0.708 nan 8.310 nan 0.000 0.501 21 D N 2.022 122.412 120.400 -0.017 0.000 2.400 21 D HA 0.285 4.925 4.640 0.000 0.000 0.238 21 D C 0.233 176.513 176.300 -0.033 0.000 1.157 21 D CA 0.114 54.101 54.000 -0.022 0.000 0.889 21 D CB 0.487 41.275 40.800 -0.021 0.000 1.199 21 D HN 0.609 nan 8.370 nan 0.000 0.436 22 A N 1.618 124.412 122.820 -0.043 0.000 2.454 22 A HA 0.099 4.419 4.320 0.000 0.000 0.260 22 A C 0.257 177.791 177.584 -0.083 0.000 1.106 22 A CA -0.281 51.715 52.037 -0.069 0.000 0.780 22 A CB -0.040 18.915 19.000 -0.076 0.000 1.044 22 A HN 0.529 nan 8.150 nan 0.000 0.498 23 D N 2.849 123.188 120.400 -0.101 0.000 2.414 23 D HA 0.248 4.888 4.640 0.000 0.000 0.242 23 D C -1.462 174.758 176.300 -0.133 0.000 1.129 23 D CA -1.001 52.939 54.000 -0.100 0.000 0.885 23 D CB 0.875 41.616 40.800 -0.098 0.000 1.198 23 D HN 0.236 nan 8.370 nan 0.000 0.437 24 P HA -0.172 nan 4.420 nan 0.000 0.218 24 P C 1.058 178.279 177.300 -0.132 0.000 1.146 24 P CA 1.103 64.144 63.100 -0.098 0.000 0.813 24 P CB -0.012 31.652 31.700 -0.061 0.000 0.778 25 S N -1.417 114.195 115.700 -0.146 0.000 2.442 25 S HA -0.125 4.345 4.470 0.000 0.000 0.236 25 S C 1.693 176.063 174.600 -0.382 0.000 1.007 25 S CA 1.673 59.778 58.200 -0.158 0.000 0.965 25 S CB -1.809 61.333 63.200 -0.097 0.000 0.773 25 S HN 0.316 nan 8.310 nan 0.000 0.504 26 T N -0.354 113.833 114.554 -0.612 0.000 3.122 26 T HA 0.266 4.616 4.350 0.000 0.000 0.250 26 T C 1.372 175.678 174.700 -0.656 0.000 1.067 26 T CA 0.088 61.404 62.100 -1.306 0.000 0.966 26 T CB -0.198 68.036 68.868 -1.056 0.000 1.002 26 T HN 0.709 nan 8.240 nan 0.000 0.542 27 K N 1.103 121.324 120.400 -0.298 0.000 2.280 27 K HA -0.088 4.232 4.320 0.000 0.000 0.202 27 K C 0.748 177.326 176.600 -0.036 0.000 1.047 27 K CA 1.441 57.651 56.287 -0.129 0.000 0.942 27 K CB -0.078 32.374 32.500 -0.079 0.000 0.739 27 K HN 0.209 nan 8.250 nan 0.000 0.457 28 D N -0.053 120.366 120.400 0.031 0.000 2.395 28 D HA 0.107 4.747 4.640 0.000 0.000 0.213 28 D C -0.431 176.022 176.300 0.255 0.000 1.110 28 D CA -0.141 53.930 54.000 0.118 0.000 0.835 28 D CB 0.089 40.955 40.800 0.109 0.000 0.965 28 D HN 0.016 nan 8.370 nan 0.000 0.505 29 F N 1.636 121.580 119.950 -0.009 0.000 2.506 29 F HA 0.245 4.772 4.527 0.000 0.000 0.351 29 F C 0.730 176.522 175.800 -0.013 0.000 1.136 29 F CA -0.996 56.997 58.000 -0.012 0.000 1.298 29 F CB 0.186 39.180 39.000 -0.009 0.000 1.145 29 F HN -0.170 nan 8.300 nan 0.000 0.593 30 L N 1.872 123.169 121.223 0.124 0.000 2.409 30 L HA 0.658 4.998 4.340 0.000 0.000 0.262 30 L C -1.328 175.554 176.870 0.020 0.000 0.992 30 L CA -1.183 53.692 54.840 0.059 0.000 0.817 30 L CB 1.537 43.609 42.059 0.022 0.000 1.350 30 L HN 0.307 nan 8.230 nan 0.000 0.411 31 L N 2.306 123.542 121.223 0.022 0.000 2.312 31 L HA 0.368 4.708 4.340 0.000 0.000 0.287 31 L C 1.109 177.975 176.870 -0.006 0.000 1.091 31 L CA 0.729 55.574 54.840 0.009 0.000 0.846 31 L CB 0.372 42.445 42.059 0.023 0.000 1.219 31 L HN 0.920 nan 8.230 nan 0.000 0.439 32 Q N 3.150 122.936 119.800 -0.023 0.000 2.204 32 Q HA 0.053 4.393 4.340 0.000 0.000 0.198 32 Q C -0.319 175.678 176.000 -0.004 0.000 0.946 32 Q CA 0.944 56.728 55.803 -0.031 0.000 0.859 32 Q CB 0.540 29.246 28.738 -0.054 0.000 0.946 32 Q HN 0.871 nan 8.270 nan 0.000 0.474 33 Q N -1.633 118.169 119.800 0.005 0.000 2.534 33 Q HA 0.534 4.874 4.340 0.000 0.000 0.290 33 Q C -1.431 174.557 176.000 -0.021 0.000 0.991 33 Q CA -0.809 55.004 55.803 0.017 0.000 0.783 33 Q CB 1.471 30.257 28.738 0.080 0.000 1.470 33 Q HN -0.220 nan 8.270 nan 0.000 0.406 34 T N 2.114 116.635 114.554 -0.055 0.000 2.841 34 T HA 0.462 4.812 4.350 0.000 0.000 0.285 34 T C -0.904 173.677 174.700 -0.199 0.000 0.991 34 T CA -0.634 61.402 62.100 -0.108 0.000 0.966 34 T CB 1.164 69.989 68.868 -0.071 0.000 0.962 34 T HN 0.526 nan 8.240 nan 0.000 0.438 35 M N 5.082 124.534 119.600 -0.246 0.000 2.180 35 M HA 0.555 5.035 4.480 0.000 0.000 0.350 35 M C -1.826 174.217 176.300 -0.429 0.000 1.125 35 M CA -0.796 54.322 55.300 -0.303 0.000 1.031 35 M CB 0.296 32.746 32.600 -0.251 0.000 1.623 35 M HN 0.587 nan 8.290 nan 0.000 0.451 36 L N 4.966 125.913 121.223 -0.460 0.000 2.408 36 L HA 0.559 4.899 4.340 0.000 0.000 0.268 36 L C -0.243 176.389 176.870 -0.397 0.000 0.986 36 L CA -0.835 53.643 54.840 -0.604 0.000 0.820 36 L CB 2.371 43.897 42.059 -0.889 0.000 1.303 36 L HN 0.678 nan 8.230 nan 0.000 0.411 37 R N 1.849 122.100 120.500 -0.415 0.000 2.340 37 R HA 0.521 4.861 4.340 0.000 0.000 0.300 37 R C -0.673 175.419 176.300 -0.347 0.000 1.069 37 R CA -0.510 55.273 56.100 -0.527 0.000 0.984 37 R CB 1.456 31.109 30.300 -1.077 0.000 1.003 37 R HN 0.469 nan 8.270 nan 0.000 0.459 38 V N -0.108 119.796 119.914 -0.016 0.000 2.604 38 V HA 0.300 4.420 4.120 0.000 0.000 0.305 38 V C 0.899 177.257 176.094 0.441 0.000 1.043 38 V CA -0.966 61.483 62.300 0.247 0.000 0.888 38 V CB 1.955 33.886 31.823 0.180 0.000 0.995 38 V HN 0.819 nan 8.190 nan 0.000 0.429 39 K N 1.704 122.370 120.400 0.444 0.000 2.097 39 K HA -0.051 4.269 4.320 0.000 0.000 0.205 39 K C 0.278 176.990 176.600 0.187 0.000 1.050 39 K CA 1.718 58.197 56.287 0.321 0.000 0.938 39 K CB 0.233 32.815 32.500 0.137 0.000 0.718 39 K HN 0.910 nan 8.250 nan 0.000 0.442 40 D N -0.525 119.916 120.400 0.067 0.000 2.476 40 D HA 0.147 4.787 4.640 0.000 0.000 0.251 40 D C -2.081 174.130 176.300 -0.149 0.000 1.291 40 D CA -2.241 51.711 54.000 -0.080 0.000 0.939 40 D CB 2.000 42.778 40.800 -0.037 0.000 1.221 40 D HN -0.077 nan 8.370 nan 0.000 0.567 41 P HA -0.134 nan 4.420 nan 0.000 0.218 41 P C 1.002 178.124 177.300 -0.297 0.000 1.149 41 P CA 0.816 63.697 63.100 -0.365 0.000 0.817 41 P CB 0.753 32.124 31.700 -0.548 0.000 0.785 42 K N 0.536 120.808 120.400 -0.213 0.000 2.057 42 K HA -0.106 4.214 4.320 0.000 0.000 0.207 42 K C 2.274 178.831 176.600 -0.072 0.000 1.049 42 K CA 1.396 57.605 56.287 -0.130 0.000 0.931 42 K CB -0.210 32.237 32.500 -0.089 0.000 0.714 42 K HN 0.190 nan 8.250 nan 0.000 0.440 43 K N 0.494 120.862 120.400 -0.053 0.000 2.057 43 K HA -0.038 4.282 4.320 0.000 0.000 0.206 43 K C 2.327 178.946 176.600 0.030 0.000 1.050 43 K CA 1.346 57.626 56.287 -0.011 0.000 0.935 43 K CB -0.041 32.447 32.500 -0.020 0.000 0.715 43 K HN -0.008 nan 8.250 nan 0.000 0.439 44 S N 1.706 117.424 115.700 0.029 0.000 2.368 44 S HA -0.065 4.405 4.470 0.000 0.000 0.224 44 S C 2.016 176.742 174.600 0.210 0.000 1.029 44 S CA 0.983 59.276 58.200 0.154 0.000 0.988 44 S CB -0.234 63.069 63.200 0.171 0.000 0.838 44 S HN 0.167 nan 8.310 nan 0.000 0.462 45 L N 1.263 122.507 121.223 0.034 0.000 2.046 45 L HA -0.168 4.172 4.340 0.000 0.000 0.208 45 L C 2.452 179.366 176.870 0.073 0.000 1.077 45 L CA 1.610 56.469 54.840 0.031 0.000 0.747 45 L CB -0.617 41.387 42.059 -0.091 0.000 0.896 45 L HN 0.290 nan 8.230 nan 0.000 0.432 46 D N -0.177 120.251 120.400 0.047 0.000 2.104 46 D HA -0.290 4.350 4.640 0.000 0.000 0.194 46 D C 2.038 178.368 176.300 0.050 0.000 0.994 46 D CA 1.335 55.361 54.000 0.042 0.000 0.830 46 D CB -0.100 40.720 40.800 0.033 0.000 0.959 46 D HN 0.207 nan 8.370 nan 0.000 0.452 47 F N -0.248 119.651 119.950 -0.085 0.000 2.046 47 F HA -0.206 4.321 4.527 0.000 0.000 0.297 47 F C 1.838 177.506 175.800 -0.220 0.000 1.123 47 F CA 1.563 59.444 58.000 -0.199 0.000 1.199 47 F CB -0.661 38.138 39.000 -0.335 0.000 0.972 47 F HN 0.014 nan 8.300 nan 0.000 0.474 48 Y N 0.522 120.857 120.300 0.058 0.000 2.274 48 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 48 Y C 2.840 178.662 175.900 -0.130 0.000 1.145 48 Y CA 1.867 59.928 58.100 -0.066 0.000 1.203 48 Y CB -1.129 37.355 38.460 0.040 0.000 0.984 48 Y HN 0.281 nan 8.280 nan 0.000 0.533 49 T N -2.335 112.246 114.554 0.044 0.000 2.866 49 T HA -0.043 4.307 4.350 0.000 0.000 0.250 49 T C 2.013 176.703 174.700 -0.017 0.000 1.033 49 T CA 0.815 62.925 62.100 0.018 0.000 1.145 49 T CB -0.291 68.600 68.868 0.038 0.000 0.866 49 T HN 0.180 nan 8.240 nan 0.000 0.434 50 R N 0.446 120.921 120.500 -0.042 0.000 2.073 50 R HA 0.063 4.403 4.340 0.000 0.000 0.229 50 R C 2.338 178.591 176.300 -0.078 0.000 1.120 50 R CA 1.137 57.213 56.100 -0.040 0.000 0.967 50 R CB -0.352 29.933 30.300 -0.024 0.000 0.862 50 R HN 0.343 nan 8.270 nan 0.000 0.436 51 V N 0.711 120.491 119.914 -0.223 0.000 2.346 51 V HA -0.118 4.002 4.120 0.000 0.000 0.244 51 V C 2.015 177.998 176.094 -0.186 0.000 1.037 51 V CA 1.320 63.452 62.300 -0.279 0.000 1.029 51 V CB -0.131 31.273 31.823 -0.699 0.000 0.663 51 V HN 0.312 nan 8.190 nan 0.000 0.454 52 L N 0.077 121.118 121.223 -0.303 0.000 2.585 52 L HA 0.368 4.708 4.340 0.000 0.000 0.226 52 L C 1.636 178.601 176.870 0.157 0.000 1.113 52 L CA 0.777 55.585 54.840 -0.052 0.000 0.876 52 L CB -0.061 41.931 42.059 -0.112 0.000 1.072 52 L HN 0.569 nan 8.230 nan 0.000 0.468 53 G N 0.636 109.491 108.800 0.093 0.000 2.160 53 G HA2 -0.298 3.662 3.960 0.000 0.000 0.251 53 G HA3 -0.298 3.662 3.960 0.000 0.000 0.251 53 G C 0.288 175.280 174.900 0.153 0.000 1.008 53 G CA 0.181 45.382 45.100 0.167 0.000 0.724 53 G HN 0.233 nan 8.290 nan 0.000 0.514 54 M N 0.037 119.598 119.600 -0.065 0.000 2.197 54 M HA 0.475 4.956 4.480 0.000 0.000 0.305 54 M C 0.525 176.789 176.300 -0.060 0.000 1.162 54 M CA 0.284 55.409 55.300 -0.292 0.000 1.099 54 M CB 0.930 33.302 32.600 -0.381 0.000 1.430 54 M HN 0.089 nan 8.290 nan 0.000 0.481 55 T N 1.869 116.399 114.554 -0.039 0.000 2.829 55 T HA 0.427 4.777 4.350 0.000 0.000 0.280 55 T C -0.928 173.816 174.700 0.074 0.000 0.999 55 T CA -0.680 61.450 62.100 0.050 0.000 0.983 55 T CB 1.323 70.251 68.868 0.100 0.000 0.968 55 T HN 0.413 nan 8.240 nan 0.000 0.446 56 L N 5.577 126.861 121.223 0.102 0.000 2.407 56 L HA 0.377 4.717 4.340 0.000 0.000 0.282 56 L C 0.841 177.819 176.870 0.180 0.000 1.110 56 L CA 0.132 55.059 54.840 0.146 0.000 0.863 56 L CB -0.436 41.717 42.059 0.156 0.000 1.207 56 L HN 0.760 nan 8.230 nan 0.000 0.454 57 I N 1.171 121.873 120.570 0.220 0.000 3.941 57 I HA 0.402 4.572 4.170 0.000 0.000 0.321 57 I C 0.148 176.421 176.117 0.261 0.000 1.284 57 I CA -0.099 61.369 61.300 0.280 0.000 1.226 57 I CB 0.212 38.410 38.000 0.329 0.000 1.045 57 I HN 0.647 nan 8.210 nan 0.000 0.420 58 Q N 1.882 121.836 119.800 0.257 0.000 2.503 58 Q HA 0.423 4.763 4.340 0.000 0.000 0.268 58 Q C -1.638 174.535 176.000 0.289 0.000 0.982 58 Q CA -0.649 55.289 55.803 0.225 0.000 0.907 58 Q CB 1.629 30.436 28.738 0.115 0.000 1.467 58 Q HN 0.280 nan 8.270 nan 0.000 0.394 59 K N 2.414 122.911 120.400 0.162 0.000 2.443 59 K HA 0.795 5.115 4.320 0.000 0.000 0.252 59 K C -1.688 174.894 176.600 -0.030 0.000 0.933 59 K CA -0.556 55.744 56.287 0.022 0.000 0.792 59 K CB 1.316 33.827 32.500 0.018 0.000 1.185 59 K HN 0.757 nan 8.250 nan 0.000 0.425 60 C N 2.676 121.923 119.300 -0.088 0.000 2.498 60 C HA 0.559 5.020 4.460 0.000 0.000 0.316 60 C C -1.295 173.504 174.990 -0.317 0.000 1.209 60 C CA -0.813 58.099 59.018 -0.177 0.000 1.518 60 C CB 1.279 29.021 27.740 0.003 0.000 2.147 60 C HN 0.798 nan 8.230 nan 0.000 0.483 61 D N 1.341 121.430 120.400 -0.517 0.000 2.498 61 D HA 0.437 5.077 4.640 0.000 0.000 0.247 61 D C -1.260 174.579 176.300 -0.768 0.000 1.070 61 D CA -0.137 53.648 54.000 -0.359 0.000 0.842 61 D CB 1.756 42.532 40.800 -0.040 0.000 1.361 61 D HN 0.370 nan 8.370 nan 0.000 0.484 62 F N 2.191 121.880 119.950 -0.436 0.000 2.451 62 F HA 0.238 4.765 4.527 -0.000 0.000 0.367 62 F C -1.450 173.988 175.800 -0.603 0.000 1.100 62 F CA -1.675 55.968 58.000 -0.596 0.000 1.171 62 F CB 1.644 39.960 39.000 -1.139 0.000 1.405 62 F HN 0.103 nan 8.300 nan 0.000 0.482 63 P HA -0.193 nan 4.420 nan 0.000 0.215 63 P C 1.756 178.959 177.300 -0.163 0.000 1.153 63 P CA 1.507 64.550 63.100 -0.094 0.000 0.853 63 P CB 0.565 32.331 31.700 0.111 0.000 0.788 64 I N -0.762 119.744 120.570 -0.108 0.000 2.252 64 I HA -0.126 4.044 4.170 0.000 0.000 0.245 64 I C 2.412 178.460 176.117 -0.114 0.000 1.102 64 I CA 1.607 62.864 61.300 -0.071 0.000 1.385 64 I CB -1.261 36.721 38.000 -0.029 0.000 1.064 64 I HN 0.001 nan 8.210 nan 0.000 0.414 65 M N 0.046 119.549 119.600 -0.161 0.000 2.618 65 M HA 0.022 4.502 4.480 0.000 0.000 0.240 65 M C 0.036 176.213 176.300 -0.206 0.000 1.123 65 M CA 0.284 55.526 55.300 -0.098 0.000 1.060 65 M CB -0.082 32.549 32.600 0.053 0.000 1.535 65 M HN 0.082 nan 8.290 nan 0.000 0.507 66 K N 1.457 121.494 120.400 -0.606 0.000 3.419 66 K HA -0.192 4.128 4.320 0.000 0.000 0.272 66 K C -1.008 174.926 176.600 -1.109 0.000 0.973 66 K CA 0.558 56.187 56.287 -1.097 0.000 0.749 66 K CB -2.124 30.176 32.500 -0.333 0.000 1.403 66 K HN 0.515 nan 8.250 nan 0.000 0.456 67 F N -3.115 116.058 119.950 -1.294 0.000 2.668 67 F HA 0.693 5.220 4.527 0.000 0.000 0.309 67 F C -0.765 174.943 175.800 -0.153 0.000 1.117 67 F CA -0.927 56.667 58.000 -0.677 0.000 0.951 67 F CB 1.562 40.377 39.000 -0.308 0.000 1.323 67 F HN -0.170 nan 8.300 nan 0.000 0.451 68 S N 1.826 117.755 115.700 0.382 0.000 2.568 68 S HA 0.830 5.300 4.470 0.000 0.000 0.293 68 S C -1.256 173.521 174.600 0.295 0.000 1.089 68 S CA -0.852 57.544 58.200 0.326 0.000 0.945 68 S CB 1.949 65.347 63.200 0.331 0.000 1.077 68 S HN 0.679 nan 8.310 nan 0.000 0.485 69 L N 2.122 123.378 121.223 0.056 0.000 2.362 69 L HA 0.565 4.905 4.340 0.000 0.000 0.275 69 L C -1.705 174.945 176.870 -0.368 0.000 0.998 69 L CA -0.730 54.084 54.840 -0.042 0.000 0.820 69 L CB 1.214 43.334 42.059 0.101 0.000 1.270 69 L HN 0.664 nan 8.230 nan 0.000 0.415 70 Y N 2.080 122.319 120.300 -0.102 0.000 2.328 70 Y HA 0.452 5.002 4.550 0.000 0.000 0.333 70 Y C -0.502 175.247 175.900 -0.252 0.000 0.958 70 Y CA -0.460 57.605 58.100 -0.057 0.000 1.167 70 Y CB 1.386 39.846 38.460 -0.001 0.000 1.151 70 Y HN 0.286 nan 8.280 nan 0.000 0.470 71 F N 4.396 124.417 119.950 0.118 0.000 2.405 71 F HA 0.513 5.040 4.527 -0.000 0.000 0.355 71 F C -0.310 175.503 175.800 0.023 0.000 1.121 71 F CA -0.524 57.499 58.000 0.039 0.000 1.112 71 F CB 0.683 39.693 39.000 0.017 0.000 1.126 71 F HN 0.239 nan 8.300 nan 0.000 0.481 72 L N 3.563 124.824 121.223 0.064 0.000 2.334 72 L HA 0.922 5.262 4.340 0.000 0.000 0.276 72 L C -0.298 176.537 176.870 -0.059 0.000 1.014 72 L CA -0.595 54.234 54.840 -0.019 0.000 0.815 72 L CB 1.852 43.823 42.059 -0.147 0.000 1.268 72 L HN 0.762 nan 8.230 nan 0.000 0.428 73 A N 1.386 124.155 122.820 -0.085 0.000 2.610 73 A HA 0.606 4.926 4.320 0.000 0.000 0.291 73 A C -1.914 175.582 177.584 -0.147 0.000 1.086 73 A CA -0.521 51.454 52.037 -0.103 0.000 0.677 73 A CB 0.796 19.781 19.000 -0.025 0.000 1.278 73 A HN 0.467 nan 8.150 nan 0.000 0.414 74 Y N 1.716 122.052 120.300 0.060 0.000 2.636 74 Y HA 0.428 4.979 4.550 0.000 0.000 0.341 74 Y C 0.427 176.374 175.900 0.078 0.000 1.169 74 Y CA 0.403 58.545 58.100 0.069 0.000 1.498 74 Y CB 0.314 38.809 38.460 0.058 0.000 1.362 74 Y HN 0.483 nan 8.280 nan 0.000 0.494 75 E N 0.745 121.076 120.200 0.218 0.000 2.367 75 E HA 0.131 4.481 4.350 0.000 0.000 0.273 75 E C -1.392 175.341 176.600 0.222 0.000 0.903 75 E CA -0.974 55.568 56.400 0.237 0.000 0.764 75 E CB 2.249 32.134 29.700 0.308 0.000 1.252 75 E HN 0.340 nan 8.360 nan 0.000 0.446 76 D N 1.602 122.126 120.400 0.207 0.000 2.348 76 D HA 0.020 4.660 4.640 0.000 0.000 0.253 76 D C 0.891 177.262 176.300 0.119 0.000 1.161 76 D CA 0.193 54.276 54.000 0.139 0.000 0.876 76 D CB 0.850 41.713 40.800 0.105 0.000 1.160 76 D HN 0.281 nan 8.370 nan 0.000 0.459 77 K N 2.908 123.359 120.400 0.086 0.000 2.160 77 K HA -0.161 4.159 4.320 0.000 0.000 0.206 77 K C 1.089 177.677 176.600 -0.021 0.000 1.047 77 K CA 0.848 57.163 56.287 0.048 0.000 0.930 77 K CB 0.175 32.701 32.500 0.043 0.000 0.720 77 K HN 0.451 nan 8.250 nan 0.000 0.450 78 N N 1.105 119.791 118.700 -0.023 0.000 2.512 78 N HA -0.101 4.639 4.740 0.000 0.000 0.183 78 N C 0.595 176.026 175.510 -0.132 0.000 1.073 78 N CA 0.874 53.886 53.050 -0.062 0.000 0.911 78 N CB 0.066 38.535 38.487 -0.030 0.000 0.964 78 N HN 0.212 nan 8.380 nan 0.000 0.447 79 D N 0.611 120.912 120.400 -0.164 0.000 2.347 79 D HA 0.097 4.737 4.640 0.000 0.000 0.213 79 D C 0.598 176.383 176.300 -0.859 0.000 0.985 79 D CA 0.062 53.858 54.000 -0.340 0.000 0.879 79 D CB 0.458 41.203 40.800 -0.092 0.000 0.919 79 D HN 0.270 nan 8.370 nan 0.000 0.526 80 I N 3.199 123.352 120.570 -0.695 0.000 2.578 80 I HA 0.043 4.213 4.170 0.000 0.000 0.286 80 I C -1.906 173.913 176.117 -0.496 0.000 1.126 80 I CA -1.491 59.352 61.300 -0.762 0.000 1.380 80 I CB 0.188 38.023 38.000 -0.275 0.000 1.408 80 I HN -0.297 nan 8.210 nan 0.000 0.532 81 P HA 0.038 nan 4.420 nan 0.000 0.268 81 P C 0.178 177.385 177.300 -0.156 0.000 1.208 81 P CA -0.116 62.815 63.100 -0.281 0.000 0.777 81 P CB 0.722 32.295 31.700 -0.211 0.000 0.875 82 K N 0.479 120.814 120.400 -0.109 0.000 2.098 82 K HA 0.003 4.323 4.320 0.000 0.000 0.203 82 K C 0.293 176.866 176.600 -0.046 0.000 1.051 82 K CA 0.768 57.014 56.287 -0.068 0.000 0.957 82 K CB 0.033 32.498 32.500 -0.058 0.000 0.738 82 K HN 0.575 nan 8.250 nan 0.000 0.447 83 E N 1.765 121.940 120.200 -0.042 0.000 2.384 83 E HA -0.051 4.299 4.350 0.000 0.000 0.266 83 E C 0.584 177.173 176.600 -0.018 0.000 1.012 83 E CA -0.107 56.277 56.400 -0.027 0.000 0.901 83 E CB 1.129 30.815 29.700 -0.023 0.000 0.967 83 E HN 0.071 nan 8.360 nan 0.000 0.435 84 K N 3.013 123.404 120.400 -0.014 0.000 2.044 84 K HA -0.242 4.078 4.320 0.000 0.000 0.210 84 K C 0.934 177.531 176.600 -0.004 0.000 1.049 84 K CA 2.004 58.285 56.287 -0.010 0.000 0.927 84 K CB 0.141 32.631 32.500 -0.016 0.000 0.713 84 K HN 0.414 nan 8.250 nan 0.000 0.443 85 D N 0.054 120.452 120.400 -0.004 0.000 2.162 85 D HA -0.122 4.518 4.640 0.000 0.000 0.203 85 D C 1.762 178.071 176.300 0.014 0.000 0.967 85 D CA 0.942 54.943 54.000 0.001 0.000 0.840 85 D CB -0.075 40.724 40.800 -0.001 0.000 0.972 85 D HN 0.460 nan 8.370 nan 0.000 0.482 86 E N 0.975 121.183 120.200 0.014 0.000 2.106 86 E HA -0.175 4.175 4.350 0.000 0.000 0.192 86 E C 1.942 178.583 176.600 0.068 0.000 0.984 86 E CA 0.713 57.131 56.400 0.030 0.000 0.806 86 E CB 0.175 29.876 29.700 0.002 0.000 0.750 86 E HN 0.071 nan 8.360 nan 0.000 0.458 87 K N 0.652 121.079 120.400 0.045 0.000 2.026 87 K HA -0.167 4.153 4.320 0.000 0.000 0.208 87 K C 2.152 178.840 176.600 0.148 0.000 1.048 87 K CA 1.475 57.817 56.287 0.091 0.000 0.929 87 K CB -0.150 32.376 32.500 0.042 0.000 0.713 87 K HN 0.166 nan 8.250 nan 0.000 0.439 88 I N 1.042 121.648 120.570 0.059 0.000 2.179 88 I HA -0.257 3.913 4.170 0.000 0.000 0.242 88 I C 2.546 178.657 176.117 -0.011 0.000 1.088 88 I CA 1.244 62.543 61.300 -0.002 0.000 1.357 88 I CB -0.393 37.594 38.000 -0.021 0.000 1.051 88 I HN 0.256 nan 8.210 nan 0.000 0.409 89 A N 0.006 122.845 122.820 0.031 0.000 1.933 89 A HA -0.274 4.046 4.320 0.000 0.000 0.218 89 A C 2.108 179.724 177.584 0.054 0.000 1.175 89 A CA 1.626 53.678 52.037 0.025 0.000 0.628 89 A CB -1.134 17.891 19.000 0.042 0.000 0.814 89 A HN 0.688 nan 8.150 nan 0.000 0.444 90 W N 0.452 121.715 121.300 -0.062 0.000 2.407 90 W HA 0.001 4.661 4.660 -0.000 0.000 0.305 90 W C 2.409 178.885 176.519 -0.073 0.000 1.196 90 W CA 1.971 59.285 57.345 -0.052 0.000 1.311 90 W CB -0.212 29.227 29.460 -0.034 0.000 1.135 90 W HN 0.317 nan 8.180 nan 0.000 0.514 91 A N 0.338 123.148 122.820 -0.016 0.000 1.902 91 A HA -0.138 4.182 4.320 0.000 0.000 0.217 91 A C 1.933 179.254 177.584 -0.438 0.000 1.181 91 A CA 1.626 53.466 52.037 -0.329 0.000 0.623 91 A CB -1.017 17.928 19.000 -0.092 0.000 0.818 91 A HN 0.344 nan 8.150 nan 0.000 0.443 92 L N 0.637 121.646 121.223 -0.358 0.000 2.599 92 L HA -0.001 4.339 4.340 0.000 0.000 0.230 92 L C 1.670 178.394 176.870 -0.243 0.000 1.141 92 L CA 1.243 55.876 54.840 -0.345 0.000 0.877 92 L CB -0.471 41.404 42.059 -0.307 0.000 1.009 92 L HN 0.586 nan 8.230 nan 0.000 0.447 93 S N -2.142 113.401 115.700 -0.263 0.000 2.578 93 S HA 0.206 4.676 4.470 0.000 0.000 0.231 93 S C 0.774 175.215 174.600 -0.266 0.000 0.994 93 S CA -0.650 57.424 58.200 -0.210 0.000 0.956 93 S CB 0.331 63.444 63.200 -0.145 0.000 0.870 93 S HN 0.127 nan 8.310 nan 0.000 0.494 94 R N 2.482 122.757 120.500 -0.375 0.000 2.441 94 R HA 0.443 4.783 4.340 0.000 0.000 0.284 94 R C 0.042 176.232 176.300 -0.183 0.000 1.070 94 R CA -0.134 55.754 56.100 -0.353 0.000 1.047 94 R CB 0.392 30.403 30.300 -0.483 0.000 1.016 94 R HN 0.374 nan 8.270 nan 0.000 0.477 95 K N 0.822 121.152 120.400 -0.116 0.000 2.138 95 K HA 0.285 4.605 4.320 0.000 0.000 0.251 95 K C 0.154 176.736 176.600 -0.030 0.000 1.015 95 K CA 0.303 56.558 56.287 -0.053 0.000 0.917 95 K CB 0.559 33.046 32.500 -0.021 0.000 1.021 95 K HN 0.702 nan 8.250 nan 0.000 0.485 96 A N 0.913 123.733 122.820 -0.000 0.000 2.466 96 A HA -0.159 4.161 4.320 0.000 0.000 0.295 96 A C 0.239 177.836 177.584 0.022 0.000 1.465 96 A CA 1.221 53.274 52.037 0.027 0.000 0.744 96 A CB -2.418 16.619 19.000 0.061 0.000 1.098 96 A HN 0.731 nan 8.150 nan 0.000 0.402 97 T N -1.498 113.061 114.554 0.010 0.000 2.952 97 T HA 0.774 5.124 4.350 0.000 0.000 0.286 97 T C -0.100 174.598 174.700 -0.003 0.000 1.024 97 T CA -0.933 61.178 62.100 0.019 0.000 1.029 97 T CB 1.635 70.555 68.868 0.086 0.000 1.094 97 T HN 0.756 nan 8.240 nan 0.000 0.515 98 L N 1.513 122.700 121.223 -0.061 0.000 2.307 98 L HA 0.509 4.849 4.340 0.000 0.000 0.284 98 L C 0.309 177.049 176.870 -0.216 0.000 1.023 98 L CA -0.754 53.984 54.840 -0.169 0.000 0.810 98 L CB 1.677 43.547 42.059 -0.316 0.000 1.231 98 L HN 0.813 nan 8.230 nan 0.000 0.423 99 E N 4.953 124.974 120.200 -0.298 0.000 2.073 99 E HA 0.370 4.720 4.350 0.000 0.000 0.269 99 E C -1.338 175.018 176.600 -0.408 0.000 0.917 99 E CA -0.573 55.486 56.400 -0.568 0.000 0.757 99 E CB 0.965 30.349 29.700 -0.528 0.000 1.111 99 E HN 0.530 nan 8.360 nan 0.000 0.410 100 L N 4.194 125.225 121.223 -0.320 0.000 2.264 100 L HA 0.319 4.659 4.340 0.000 0.000 0.289 100 L C -0.015 176.851 176.870 -0.006 0.000 1.044 100 L CA -0.526 54.231 54.840 -0.139 0.000 0.807 100 L CB 1.593 43.629 42.059 -0.039 0.000 1.192 100 L HN 0.480 nan 8.230 nan 0.000 0.425 101 T N 1.901 116.433 114.554 -0.036 0.000 2.743 101 T HA 0.180 4.530 4.350 0.000 0.000 0.292 101 T C -0.351 174.475 174.700 0.211 0.000 0.972 101 T CA -0.217 61.909 62.100 0.045 0.000 0.967 101 T CB 0.223 69.003 68.868 -0.147 0.000 0.926 101 T HN 0.422 nan 8.240 nan 0.000 0.459 102 H N 4.669 123.912 119.070 0.288 0.000 2.581 102 H HA 0.256 4.812 4.556 0.000 0.000 0.308 102 H C -0.556 175.018 175.328 0.409 0.000 1.040 102 H CA -0.943 55.329 56.048 0.373 0.000 1.231 102 H CB 0.428 30.500 29.762 0.517 0.000 1.396 102 H HN 0.399 nan 8.280 nan 0.000 0.467 103 N N 5.741 124.545 118.700 0.173 0.000 2.401 103 N HA -0.045 4.695 4.740 0.000 0.000 0.255 103 N C -0.381 175.082 175.510 -0.077 0.000 1.110 103 N CA -0.265 52.812 53.050 0.045 0.000 0.949 103 N CB 0.401 38.959 38.487 0.118 0.000 1.110 103 N HN 0.473 nan 8.380 nan 0.000 0.490 104 W N 1.370 122.453 121.300 -0.363 0.000 2.409 104 W HA 0.105 4.765 4.660 -0.000 0.000 0.338 104 W C 1.537 178.014 176.519 -0.070 0.000 1.273 104 W CA 0.315 57.468 57.345 -0.320 0.000 1.299 104 W CB -0.693 28.700 29.460 -0.112 0.000 1.192 104 W HN 0.804 nan 8.180 nan 0.000 0.565 105 G N 0.702 109.651 108.800 0.248 0.000 2.234 105 G HA2 -0.406 3.554 3.960 0.000 0.000 0.235 105 G HA3 -0.406 3.554 3.960 0.000 0.000 0.235 105 G C 1.145 176.147 174.900 0.170 0.000 0.997 105 G CA 0.856 46.069 45.100 0.188 0.000 0.623 105 G HN 0.688 nan 8.290 nan 0.000 0.514 106 T N 0.479 115.160 114.554 0.211 0.000 2.833 106 T HA -0.077 4.273 4.350 0.000 0.000 0.269 106 T C 2.056 176.828 174.700 0.121 0.000 1.054 106 T CA 1.926 64.111 62.100 0.143 0.000 1.135 106 T CB -0.371 68.600 68.868 0.171 0.000 0.869 106 T HN 0.753 nan 8.240 nan 0.000 0.466 107 E N 1.936 122.245 120.200 0.181 0.000 2.265 107 E HA -0.185 4.165 4.350 0.000 0.000 0.196 107 E C 0.833 177.469 176.600 0.060 0.000 0.996 107 E CA 1.328 57.788 56.400 0.100 0.000 0.832 107 E CB -0.368 29.384 29.700 0.086 0.000 0.756 107 E HN 0.547 nan 8.360 nan 0.000 0.491 108 D N 0.895 121.335 120.400 0.067 0.000 2.369 108 D HA 0.022 4.662 4.640 0.000 0.000 0.211 108 D C -0.329 175.988 176.300 0.028 0.000 1.077 108 D CA 0.056 54.081 54.000 0.041 0.000 0.842 108 D CB 0.141 40.967 40.800 0.044 0.000 0.947 108 D HN 0.092 nan 8.370 nan 0.000 0.509 109 D N 1.377 121.791 120.400 0.025 0.000 2.428 109 D HA 0.057 4.697 4.640 0.000 0.000 0.221 109 D C 0.980 177.274 176.300 -0.010 0.000 1.123 109 D CA -0.123 53.881 54.000 0.006 0.000 0.869 109 D CB 0.835 41.636 40.800 0.002 0.000 1.032 109 D HN -0.047 nan 8.370 nan 0.000 0.506 110 E N 1.120 121.315 120.200 -0.008 0.000 2.265 110 E HA -0.131 4.219 4.350 0.000 0.000 0.196 110 E C 1.427 178.013 176.600 -0.023 0.000 0.996 110 E CA 1.111 57.503 56.400 -0.014 0.000 0.832 110 E CB 0.170 29.865 29.700 -0.008 0.000 0.756 110 E HN 0.571 nan 8.360 nan 0.000 0.491 111 T N -1.804 112.734 114.554 -0.026 0.000 3.129 111 T HA -0.013 4.337 4.350 0.000 0.000 0.251 111 T C 0.869 175.537 174.700 -0.053 0.000 1.117 111 T CA -0.152 61.928 62.100 -0.032 0.000 1.034 111 T CB 0.416 69.269 68.868 -0.026 0.000 0.968 111 T HN -0.117 nan 8.240 nan 0.000 0.526 112 Q N 2.115 121.873 119.800 -0.071 0.000 2.245 112 Q HA 0.535 4.875 4.340 0.000 0.000 0.256 112 Q C -0.993 174.908 176.000 -0.164 0.000 0.942 112 Q CA -0.221 55.506 55.803 -0.128 0.000 0.896 112 Q CB 1.839 30.491 28.738 -0.143 0.000 1.272 112 Q HN 0.561 nan 8.270 nan 0.000 0.442 113 S N 2.033 117.594 115.700 -0.233 0.000 2.552 113 S HA 0.493 4.963 4.470 0.000 0.000 0.272 113 S C -1.351 173.078 174.600 -0.284 0.000 1.150 113 S CA -0.781 57.276 58.200 -0.239 0.000 0.849 113 S CB 0.403 63.541 63.200 -0.103 0.000 1.113 113 S HN 0.433 nan 8.310 nan 0.000 0.458 114 Y N 0.784 121.074 120.300 -0.017 0.000 2.334 114 Y HA 0.590 5.140 4.550 0.000 0.000 0.325 114 Y C 0.767 176.658 175.900 -0.015 0.000 1.308 114 Y CA -0.200 57.898 58.100 -0.004 0.000 1.389 114 Y CB 0.567 39.026 38.460 -0.001 0.000 1.328 114 Y HN 0.961 nan 8.280 nan 0.000 0.532 115 H N 1.221 120.368 119.070 0.129 0.000 2.459 115 H HA 0.243 4.799 4.556 0.000 0.000 0.332 115 H C 0.326 175.676 175.328 0.037 0.000 1.094 115 H CA -0.993 55.080 56.048 0.041 0.000 1.224 115 H CB 0.818 30.616 29.762 0.060 0.000 1.449 115 H HN 0.598 nan 8.280 nan 0.000 0.484 116 N N 3.061 121.481 118.700 -0.468 0.000 2.398 116 N HA 0.100 4.840 4.740 0.000 0.000 0.188 116 N C 1.231 176.655 175.510 -0.144 0.000 1.122 116 N CA 0.509 53.434 53.050 -0.209 0.000 0.866 116 N CB 0.356 38.726 38.487 -0.194 0.000 0.970 116 N HN 0.885 nan 8.380 nan 0.000 0.462 117 G N 0.118 108.644 108.800 -0.456 0.000 2.179 117 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 117 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 117 G C 0.578 175.317 174.900 -0.267 0.000 0.977 117 G CA 0.293 45.306 45.100 -0.144 0.000 0.641 117 G HN 0.472 nan 8.290 nan 0.000 0.533 118 N N 0.441 118.862 118.700 -0.466 0.000 2.230 118 N HA 0.212 4.952 4.740 0.000 0.000 0.202 118 N C 0.622 175.988 175.510 -0.239 0.000 1.119 118 N CA 0.950 53.690 53.050 -0.516 0.000 0.851 118 N CB 0.756 38.575 38.487 -1.114 0.000 0.990 118 N HN 0.788 nan 8.380 nan 0.000 0.497 119 S N -0.766 114.871 115.700 -0.106 0.000 2.632 119 S HA 0.283 4.753 4.470 0.000 0.000 0.289 119 S C -0.840 173.860 174.600 0.168 0.000 1.115 119 S CA -0.947 57.285 58.200 0.052 0.000 0.889 119 S CB 2.427 65.686 63.200 0.100 0.000 1.116 119 S HN -0.038 nan 8.310 nan 0.000 0.486 120 D N 2.449 122.908 120.400 0.098 0.000 2.533 120 D HA 0.243 4.883 4.640 0.000 0.000 0.236 120 D C -1.902 174.407 176.300 0.015 0.000 1.137 120 D CA -0.249 53.786 54.000 0.060 0.000 0.867 120 D CB 0.427 41.240 40.800 0.021 0.000 1.170 120 D HN 0.398 nan 8.370 nan 0.000 0.474 121 P HA 0.241 nan 4.420 nan 0.000 0.293 121 P C -0.664 176.703 177.300 0.112 0.000 1.300 121 P CA -0.472 62.635 63.100 0.011 0.000 0.792 121 P CB 0.983 32.659 31.700 -0.039 0.000 0.925 122 R N 1.277 121.822 120.500 0.075 0.000 2.577 122 R HA 0.626 4.966 4.340 0.000 0.000 0.269 122 R C 0.982 177.309 176.300 0.045 0.000 1.084 122 R CA -0.005 56.129 56.100 0.057 0.000 1.163 122 R CB 0.803 31.096 30.300 -0.013 0.000 1.100 122 R HN 0.752 nan 8.270 nan 0.000 0.547 123 G N 1.212 110.032 108.800 0.033 0.000 3.431 123 G HA2 -0.028 3.932 3.960 0.000 0.000 0.152 123 G HA3 -0.028 3.932 3.960 0.000 0.000 0.152 123 G C -0.959 173.961 174.900 0.033 0.000 1.206 123 G CA -0.533 44.593 45.100 0.044 0.000 1.462 123 G HN 0.461 nan 8.290 nan 0.000 0.729 124 F N 3.077 122.992 119.950 -0.059 0.000 2.629 124 F HA 0.446 4.973 4.527 0.000 0.000 0.369 124 F C 1.245 176.966 175.800 -0.132 0.000 1.125 124 F CA 1.327 59.276 58.000 -0.086 0.000 1.330 124 F CB 1.447 40.411 39.000 -0.061 0.000 1.071 124 F HN 0.379 nan 8.300 nan 0.000 0.595 125 G N 3.535 111.712 108.800 -1.038 0.000 2.865 125 G HA2 0.184 4.144 3.960 0.000 0.000 0.204 125 G HA3 0.184 4.144 3.960 0.000 0.000 0.204 125 G C -0.295 174.061 174.900 -0.907 0.000 1.140 125 G CA 0.609 45.216 45.100 -0.821 0.000 0.842 125 G HN 0.925 nan 8.290 nan 0.000 0.631 126 H N -1.012 117.413 119.070 -1.075 0.000 2.935 126 H HA 0.374 4.930 4.556 0.000 0.000 0.297 126 H C -1.145 174.129 175.328 -0.090 0.000 1.423 126 H CA -0.817 55.013 56.048 -0.363 0.000 1.161 126 H CB 0.569 30.447 29.762 0.193 0.000 1.841 126 H HN 0.327 nan 8.280 nan 0.000 0.506 127 I N -0.673 120.135 120.570 0.397 0.000 3.062 127 I HA 0.879 5.049 4.170 0.000 0.000 0.316 127 I C 0.092 176.420 176.117 0.351 0.000 1.041 127 I CA -1.011 60.485 61.300 0.327 0.000 1.069 127 I CB 2.020 40.200 38.000 0.300 0.000 1.300 127 I HN 0.725 nan 8.210 nan 0.000 0.518 128 G N 2.752 111.704 108.800 0.253 0.000 2.701 128 G HA2 0.687 4.647 3.960 0.000 0.000 0.300 128 G HA3 0.687 4.647 3.960 0.000 0.000 0.300 128 G C -1.370 173.612 174.900 0.136 0.000 1.410 128 G CA -0.630 44.572 45.100 0.170 0.000 1.014 128 G HN 0.590 nan 8.290 nan 0.000 0.509 129 I N 1.536 122.164 120.570 0.097 0.000 2.406 129 I HA 0.532 4.702 4.170 0.000 0.000 0.290 129 I C 0.540 176.674 176.117 0.029 0.000 0.999 129 I CA -0.903 60.459 61.300 0.103 0.000 1.124 129 I CB 2.157 40.258 38.000 0.168 0.000 1.289 129 I HN 0.585 nan 8.210 nan 0.000 0.441 130 A N 6.843 129.664 122.820 0.001 0.000 2.328 130 A HA 0.707 5.027 4.320 0.000 0.000 0.284 130 A C -0.267 177.286 177.584 -0.052 0.000 1.160 130 A CA -0.376 51.646 52.037 -0.025 0.000 0.818 130 A CB 0.671 19.658 19.000 -0.022 0.000 1.087 130 A HN 0.603 nan 8.150 nan 0.000 0.504 131 V N 0.204 120.094 119.914 -0.041 0.000 3.074 131 V HA 0.710 4.830 4.120 0.000 0.000 0.314 131 V C -2.532 173.538 176.094 -0.040 0.000 1.117 131 V CA -1.813 60.458 62.300 -0.048 0.000 1.014 131 V CB 1.577 33.382 31.823 -0.031 0.000 1.057 131 V HN 0.541 nan 8.190 nan 0.000 0.438 132 P HA 0.178 nan 4.420 nan 0.000 0.227 132 P C -0.298 176.994 177.300 -0.013 0.000 1.161 132 P CA 1.131 64.216 63.100 -0.026 0.000 0.788 132 P CB 0.214 31.897 31.700 -0.028 0.000 0.822 133 D N -1.095 119.293 120.400 -0.020 0.000 2.470 133 D HA 0.069 4.709 4.640 0.000 0.000 0.233 133 D C 0.840 177.127 176.300 -0.022 0.000 1.372 133 D CA -0.419 53.586 54.000 0.008 0.000 0.994 133 D CB 1.478 42.285 40.800 0.013 0.000 1.377 133 D HN -0.365 nan 8.370 nan 0.000 0.586 134 V N 3.806 123.698 119.914 -0.038 0.000 2.358 134 V HA -0.227 3.893 4.120 0.000 0.000 0.246 134 V C 1.678 177.663 176.094 -0.182 0.000 1.047 134 V CA 1.497 63.710 62.300 -0.144 0.000 1.035 134 V CB -0.708 30.966 31.823 -0.248 0.000 0.658 134 V HN 0.583 nan 8.190 nan 0.000 0.452 135 Y N 1.259 121.539 120.300 -0.035 0.000 2.200 135 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 135 Y C 2.932 178.790 175.900 -0.070 0.000 1.137 135 Y CA 1.770 59.846 58.100 -0.039 0.000 1.163 135 Y CB -0.729 37.711 38.460 -0.034 0.000 0.988 135 Y HN 0.402 nan 8.280 nan 0.000 0.518 136 S N -0.197 115.540 115.700 0.062 0.000 2.383 136 S HA -0.160 4.310 4.470 0.000 0.000 0.227 136 S C 2.238 176.744 174.600 -0.157 0.000 1.026 136 S CA 0.747 58.929 58.200 -0.031 0.000 0.981 136 S CB -0.818 62.365 63.200 -0.030 0.000 0.818 136 S HN 0.344 nan 8.310 nan 0.000 0.472 137 A N 0.886 123.560 122.820 -0.242 0.000 1.902 137 A HA -0.055 4.265 4.320 0.000 0.000 0.217 137 A C 2.483 179.551 177.584 -0.860 0.000 1.181 137 A CA 1.540 53.228 52.037 -0.581 0.000 0.623 137 A CB -1.498 17.204 19.000 -0.496 0.000 0.818 137 A HN 0.713 nan 8.150 nan 0.000 0.443 138 C N -0.442 118.657 119.300 -0.335 0.000 2.446 138 C HA -0.008 4.452 4.460 0.000 0.000 0.279 138 C C 2.682 177.738 174.990 0.110 0.000 1.366 138 C CA 1.080 60.145 59.018 0.079 0.000 1.763 138 C CB -0.839 27.049 27.740 0.246 0.000 1.929 138 C HN 0.710 nan 8.230 nan 0.000 0.509 139 K N 1.587 121.979 120.400 -0.014 0.000 2.057 139 K HA -0.198 4.122 4.320 0.000 0.000 0.207 139 K C 2.280 178.887 176.600 0.013 0.000 1.049 139 K CA 1.515 57.808 56.287 0.009 0.000 0.931 139 K CB -0.369 32.129 32.500 -0.004 0.000 0.714 139 K HN 0.489 nan 8.250 nan 0.000 0.440 140 R N -0.473 119.977 120.500 -0.083 0.000 2.075 140 R HA -0.113 4.227 4.340 0.000 0.000 0.232 140 R C 2.176 178.533 176.300 0.096 0.000 1.126 140 R CA 1.422 57.488 56.100 -0.058 0.000 0.963 140 R CB -0.314 29.890 30.300 -0.161 0.000 0.858 140 R HN 0.102 nan 8.270 nan 0.000 0.435 141 F N 1.666 121.677 119.950 0.101 0.000 2.126 141 F HA -0.140 4.387 4.527 0.000 0.000 0.299 141 F C 2.166 178.092 175.800 0.211 0.000 1.096 141 F CA 1.324 59.391 58.000 0.110 0.000 1.255 141 F CB -0.854 38.191 39.000 0.075 0.000 0.997 141 F HN 0.166 nan 8.300 nan 0.000 0.479 142 E N 0.003 120.483 120.200 0.467 0.000 2.077 142 E HA -0.207 4.143 4.350 0.000 0.000 0.193 142 E C 2.063 178.777 176.600 0.189 0.000 0.989 142 E CA 1.344 57.941 56.400 0.329 0.000 0.800 142 E CB -0.271 29.521 29.700 0.153 0.000 0.746 142 E HN 0.496 nan 8.360 nan 0.000 0.452 143 E N 0.575 120.859 120.200 0.139 0.000 2.118 143 E HA -0.166 4.184 4.350 0.000 0.000 0.195 143 E C 1.851 178.509 176.600 0.097 0.000 0.992 143 E CA 0.773 57.228 56.400 0.091 0.000 0.804 143 E CB -0.021 29.716 29.700 0.062 0.000 0.741 143 E HN 0.249 nan 8.360 nan 0.000 0.458 144 L N -0.506 120.795 121.223 0.129 0.000 2.599 144 L HA 0.118 4.458 4.340 0.000 0.000 0.230 144 L C 1.275 178.211 176.870 0.110 0.000 1.141 144 L CA 0.331 55.238 54.840 0.112 0.000 0.877 144 L CB -0.103 42.031 42.059 0.126 0.000 1.009 144 L HN 0.306 nan 8.230 nan 0.000 0.447 145 G N 0.286 109.164 108.800 0.130 0.000 2.147 145 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 145 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 145 G C 0.240 175.209 174.900 0.115 0.000 1.005 145 G CA 0.041 45.210 45.100 0.115 0.000 0.713 145 G HN 0.106 nan 8.290 nan 0.000 0.515 146 V N 1.142 121.139 119.914 0.137 0.000 2.740 146 V HA 0.268 4.388 4.120 0.000 0.000 0.303 146 V C 0.815 176.921 176.094 0.019 0.000 1.054 146 V CA -0.146 62.175 62.300 0.034 0.000 1.106 146 V CB 1.187 32.948 31.823 -0.103 0.000 0.957 146 V HN 0.255 nan 8.190 nan 0.000 0.486 147 K N 4.144 124.498 120.400 -0.077 0.000 2.276 147 K HA 0.433 4.753 4.320 0.000 0.000 0.283 147 K C -0.765 175.737 176.600 -0.163 0.000 1.044 147 K CA 0.083 56.347 56.287 -0.038 0.000 0.944 147 K CB 0.530 32.988 32.500 -0.070 0.000 1.012 147 K HN 0.387 nan 8.250 nan 0.000 0.472 148 F N 0.736 120.650 119.950 -0.060 0.000 2.458 148 F HA 0.201 4.728 4.527 -0.000 0.000 0.330 148 F C 1.514 177.218 175.800 -0.160 0.000 1.082 148 F CA -0.658 57.291 58.000 -0.085 0.000 0.995 148 F CB 1.461 40.437 39.000 -0.041 0.000 1.170 148 F HN 0.173 nan 8.300 nan 0.000 0.478 149 V N 0.809 120.670 119.914 -0.090 0.000 2.672 149 V HA 0.104 4.224 4.120 0.000 0.000 0.242 149 V C 0.098 176.102 176.094 -0.151 0.000 1.059 149 V CA 0.789 62.892 62.300 -0.328 0.000 1.081 149 V CB 0.152 31.414 31.823 -0.935 0.000 0.752 149 V HN 0.573 nan 8.190 nan 0.000 0.472 150 K N 1.236 121.655 120.400 0.032 0.000 2.615 150 K HA 0.330 4.650 4.320 0.000 0.000 0.249 150 K C -0.928 175.796 176.600 0.206 0.000 0.977 150 K CA -0.500 55.843 56.287 0.093 0.000 0.833 150 K CB 1.660 34.220 32.500 0.099 0.000 1.208 150 K HN 0.119 nan 8.250 nan 0.000 0.443 151 K N 3.616 124.049 120.400 0.055 0.000 2.219 151 K HA 0.131 4.451 4.320 0.000 0.000 0.258 151 K C -1.752 174.834 176.600 -0.024 0.000 1.008 151 K CA -1.839 54.400 56.287 -0.080 0.000 0.928 151 K CB 0.587 32.908 32.500 -0.298 0.000 0.983 151 K HN 0.281 nan 8.250 nan 0.000 0.484 152 P HA -0.197 nan 4.420 nan 0.000 0.216 152 P C 0.032 177.307 177.300 -0.042 0.000 1.154 152 P CA 1.523 64.518 63.100 -0.174 0.000 0.865 152 P CB 0.212 31.580 31.700 -0.553 0.000 0.789 153 D N -1.147 119.279 120.400 0.043 0.000 2.342 153 D HA 0.057 4.697 4.640 0.000 0.000 0.221 153 D C -0.115 176.207 176.300 0.036 0.000 1.101 153 D CA 0.227 54.279 54.000 0.087 0.000 0.837 153 D CB -0.184 40.696 40.800 0.133 0.000 0.938 153 D HN 0.138 nan 8.370 nan 0.000 0.508 154 D N 0.169 120.577 120.400 0.013 0.000 2.302 154 D HA 0.424 5.065 4.640 0.000 0.000 0.248 154 D C 1.317 177.629 176.300 0.021 0.000 1.094 154 D CA 0.358 54.361 54.000 0.006 0.000 0.897 154 D CB 1.285 42.081 40.800 -0.006 0.000 1.200 154 D HN 0.162 nan 8.370 nan 0.000 0.429 155 G N 2.022 110.832 108.800 0.017 0.000 2.645 155 G HA2 -0.323 3.637 3.960 0.000 0.000 0.246 155 G HA3 -0.323 3.637 3.960 0.000 0.000 0.246 155 G C 0.844 175.763 174.900 0.031 0.000 1.322 155 G CA 0.094 45.207 45.100 0.022 0.000 0.898 155 G HN 0.524 nan 8.290 nan 0.000 0.573 156 K N -0.687 119.734 120.400 0.035 0.000 2.076 156 K HA 0.169 4.489 4.320 0.000 0.000 0.204 156 K C 1.599 178.227 176.600 0.047 0.000 1.051 156 K CA 0.964 57.273 56.287 0.038 0.000 0.949 156 K CB -0.044 32.477 32.500 0.035 0.000 0.726 156 K HN 0.441 nan 8.250 nan 0.000 0.443 157 M N 2.957 122.592 119.600 0.057 0.000 2.725 157 M HA 0.055 4.535 4.480 0.000 0.000 0.322 157 M C -0.795 175.541 176.300 0.060 0.000 1.393 157 M CA -0.049 55.290 55.300 0.064 0.000 1.452 157 M CB 0.570 33.219 32.600 0.082 0.000 1.242 157 M HN -0.206 nan 8.290 nan 0.000 0.487 158 K N 1.420 121.858 120.400 0.065 0.000 2.350 158 K HA 0.336 4.656 4.320 0.000 0.000 0.279 158 K C 1.065 177.717 176.600 0.087 0.000 1.027 158 K CA 0.281 56.619 56.287 0.085 0.000 0.969 158 K CB 0.626 33.193 32.500 0.113 0.000 0.954 158 K HN 0.906 nan 8.250 nan 0.000 0.474 159 G N 0.850 109.665 108.800 0.024 0.000 2.176 159 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 159 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 159 G C -0.536 174.266 174.900 -0.163 0.000 0.986 159 G CA -0.040 45.004 45.100 -0.094 0.000 0.643 159 G HN 0.459 nan 8.290 nan 0.000 0.522 160 L N 0.738 121.896 121.223 -0.109 0.000 2.365 160 L HA 0.958 5.298 4.340 0.000 0.000 0.273 160 L C -0.016 176.797 176.870 -0.095 0.000 1.000 160 L CA -0.090 54.687 54.840 -0.106 0.000 0.819 160 L CB 1.816 43.859 42.059 -0.027 0.000 1.284 160 L HN 0.940 nan 8.230 nan 0.000 0.418 161 A N 3.525 126.249 122.820 -0.161 0.000 2.430 161 A HA 0.878 5.198 4.320 0.000 0.000 0.300 161 A C -1.705 175.732 177.584 -0.245 0.000 1.124 161 A CA -0.410 51.602 52.037 -0.042 0.000 0.766 161 A CB 1.109 20.160 19.000 0.085 0.000 1.328 161 A HN 0.530 nan 8.150 nan 0.000 0.424 162 F N 0.574 120.497 119.950 -0.046 0.000 2.536 162 F HA 0.559 5.086 4.527 -0.000 0.000 0.322 162 F C 0.205 175.861 175.800 -0.241 0.000 1.144 162 F CA -0.417 57.480 58.000 -0.171 0.000 0.924 162 F CB 1.903 40.712 39.000 -0.319 0.000 1.181 162 F HN 0.665 nan 8.300 nan 0.000 0.438 163 I N -0.377 120.091 120.570 -0.169 0.000 3.100 163 I HA 0.721 4.891 4.170 0.000 0.000 0.312 163 I C -1.162 174.827 176.117 -0.214 0.000 1.063 163 I CA -0.987 60.085 61.300 -0.380 0.000 1.031 163 I CB 2.056 39.677 38.000 -0.631 0.000 1.243 163 I HN 0.468 nan 8.210 nan 0.000 0.483 164 Q N 1.147 120.800 119.800 -0.246 0.000 2.387 164 Q HA 0.310 4.650 4.340 0.000 0.000 0.273 164 Q C -1.457 174.302 176.000 -0.402 0.000 1.089 164 Q CA -0.907 54.794 55.803 -0.169 0.000 0.824 164 Q CB 2.375 31.034 28.738 -0.132 0.000 1.367 164 Q HN 0.765 nan 8.270 nan 0.000 0.443 165 D N 0.549 120.667 120.400 -0.469 0.000 2.506 165 D HA 0.192 4.832 4.640 0.000 0.000 0.272 165 D C -1.922 173.976 176.300 -0.670 0.000 1.214 165 D CA -1.766 51.544 54.000 -1.150 0.000 1.067 165 D CB -0.035 40.312 40.800 -0.754 0.000 1.117 165 D HN 0.119 nan 8.370 nan 0.000 0.578 166 P HA -0.073 nan 4.420 nan 0.000 0.218 166 P C 0.459 177.665 177.300 -0.157 0.000 1.148 166 P CA 1.217 64.147 63.100 -0.283 0.000 0.822 166 P CB 0.131 31.723 31.700 -0.180 0.000 0.784 167 D N -2.147 118.182 120.400 -0.118 0.000 2.340 167 D HA 0.078 4.718 4.640 0.000 0.000 0.220 167 D C 1.349 177.494 176.300 -0.259 0.000 1.039 167 D CA 0.928 54.843 54.000 -0.142 0.000 0.866 167 D CB 0.116 40.849 40.800 -0.112 0.000 0.913 167 D HN 0.166 nan 8.370 nan 0.000 0.523 168 G N 0.996 109.683 108.800 -0.188 0.000 2.157 168 G HA2 -0.274 3.686 3.960 0.000 0.000 0.239 168 G HA3 -0.274 3.686 3.960 0.000 0.000 0.239 168 G C -0.009 174.915 174.900 0.041 0.000 0.982 168 G CA -0.382 44.664 45.100 -0.090 0.000 0.650 168 G HN 0.237 nan 8.290 nan 0.000 0.527 169 Y N -0.197 120.196 120.300 0.154 0.000 2.610 169 Y HA 0.424 4.974 4.550 -0.000 0.000 0.332 169 Y C 0.902 177.042 175.900 0.401 0.000 1.201 169 Y CA -0.581 57.691 58.100 0.287 0.000 1.465 169 Y CB 0.312 38.935 38.460 0.271 0.000 1.283 169 Y HN 0.202 nan 8.280 nan 0.000 0.563 170 W N 4.449 125.932 121.300 0.306 0.000 2.218 170 W HA 0.465 5.124 4.660 -0.000 0.000 0.326 170 W C -0.494 176.204 176.519 0.298 0.000 1.276 170 W CA -1.118 56.367 57.345 0.235 0.000 1.210 170 W CB 0.127 29.705 29.460 0.196 0.000 1.143 170 W HN 0.239 nan 8.180 nan 0.000 0.563 171 I N 2.335 123.149 120.570 0.407 0.000 2.468 171 I HA 0.104 4.274 4.170 0.000 0.000 0.284 171 I C 0.032 176.171 176.117 0.035 0.000 1.038 171 I CA -1.005 60.452 61.300 0.262 0.000 1.083 171 I CB 1.578 39.699 38.000 0.201 0.000 1.223 171 I HN 0.330 nan 8.210 nan 0.000 0.443 172 E N 6.506 126.632 120.200 -0.124 0.000 2.373 172 E HA 0.287 4.637 4.350 0.000 0.000 0.267 172 E C -0.970 175.427 176.600 -0.338 0.000 1.032 172 E CA -0.381 55.596 56.400 -0.704 0.000 0.889 172 E CB 0.972 30.250 29.700 -0.703 0.000 0.984 172 E HN 0.359 nan 8.360 nan 0.000 0.425 173 I N 6.869 127.218 120.570 -0.370 0.000 2.420 173 I HA 0.241 4.411 4.170 0.000 0.000 0.282 173 I C -0.447 175.573 176.117 -0.162 0.000 1.019 173 I CA -0.512 60.708 61.300 -0.133 0.000 1.130 173 I CB 0.343 38.352 38.000 0.016 0.000 1.262 173 I HN 0.453 nan 8.210 nan 0.000 0.454 174 L N 4.241 125.398 121.223 -0.110 0.000 2.371 174 L HA 0.759 5.099 4.340 0.000 0.000 0.262 174 L C -0.542 176.297 176.870 -0.051 0.000 1.006 174 L CA -0.626 54.158 54.840 -0.094 0.000 0.818 174 L CB 2.204 44.211 42.059 -0.086 0.000 1.354 174 L HN 0.295 nan 8.230 nan 0.000 0.415 175 N N 1.725 120.402 118.700 -0.039 0.000 2.511 175 N HA 0.469 5.209 4.740 0.000 0.000 0.249 175 N C -2.093 173.413 175.510 -0.007 0.000 0.971 175 N CA -2.430 50.609 53.050 -0.018 0.000 0.938 175 N CB 1.707 40.191 38.487 -0.005 0.000 1.131 175 N HN 0.437 nan 8.380 nan 0.000 0.505 176 P HA -0.063 nan 4.420 nan 0.000 0.218 176 P C 0.443 177.748 177.300 0.008 0.000 1.148 176 P CA 1.057 64.159 63.100 0.004 0.000 0.822 176 P CB 0.394 32.096 31.700 0.003 0.000 0.784 177 N N -0.620 118.085 118.700 0.007 0.000 2.521 177 N HA -0.015 4.725 4.740 0.000 0.000 0.188 177 N C 1.030 176.550 175.510 0.016 0.000 1.146 177 N CA 0.673 53.729 53.050 0.010 0.000 0.893 177 N CB 0.041 38.533 38.487 0.008 0.000 0.975 177 N HN 0.336 nan 8.380 nan 0.000 0.451 178 K N -0.608 119.804 120.400 0.019 0.000 2.438 178 K HA 0.292 4.612 4.320 0.000 0.000 0.206 178 K C 1.215 177.831 176.600 0.027 0.000 1.081 178 K CA -0.227 56.076 56.287 0.027 0.000 1.053 178 K CB 0.528 33.052 32.500 0.041 0.000 0.908 178 K HN -0.053 nan 8.250 nan 0.000 0.556 179 M N 0.634 120.247 119.600 0.021 0.000 2.213 179 M HA -0.044 4.436 4.480 0.000 0.000 0.263 179 M C 2.198 178.514 176.300 0.028 0.000 1.062 179 M CA 1.271 56.585 55.300 0.024 0.000 1.105 179 M CB -0.762 31.852 32.600 0.022 0.000 1.385 179 M HN 0.133 nan 8.290 nan 0.000 0.417 180 A N 0.159 122.993 122.820 0.025 0.000 2.121 180 A HA -0.057 4.263 4.320 0.000 0.000 0.218 180 A C 1.714 179.313 177.584 0.025 0.000 1.154 180 A CA 1.655 53.706 52.037 0.024 0.000 0.679 180 A CB -0.867 18.145 19.000 0.020 0.000 0.795 180 A HN 0.570 nan 8.150 nan 0.000 0.458 181 T N -2.047 112.523 114.554 0.027 0.000 3.251 181 T HA 0.529 4.880 4.350 0.000 0.000 0.259 181 T C -0.172 174.548 174.700 0.033 0.000 0.998 181 T CA -0.317 61.800 62.100 0.028 0.000 0.905 181 T CB -0.273 68.611 68.868 0.027 0.000 1.067 181 T HN 0.056 nan 8.240 nan 0.000 0.569 182 L N 2.431 123.675 121.223 0.035 0.000 2.307 182 L HA 0.847 5.187 4.340 0.000 0.000 0.284 182 L C -0.427 176.466 176.870 0.038 0.000 1.023 182 L CA -0.107 54.757 54.840 0.040 0.000 0.810 182 L CB 1.547 43.632 42.059 0.042 0.000 1.231 182 L HN 0.456 nan 8.230 nan 0.000 0.423 183 M N 0.000 119.623 119.600 0.039 0.000 2.572 183 M HA 0.000 4.480 4.480 0.000 0.000 0.227 183 M CA 0.000 55.321 55.300 0.035 0.000 0.988 183 M CB 0.000 32.619 32.600 0.032 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411