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 1fpz_1_A DATA FIRST_RESID 25 DATA SEQUENCE TPIHISWLSL SRVNCSQFLG LCALPGCKFK DVRRNVQKDT EELKSCGIQD DATA SEQUENCE IFVFCTRGEL SKYRVPNLLD LYQQCGIITH HHPIADGGTP DIASCCEIME DATA SEQUENCE ELTTCLKNYR KTLIHSYGGL GRSCLVAACL LLYLSDTISP EQAIDSLRDL DATA SEQUENCE RGSGAIQTIK QYNYLHEFRD KLAAHL 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.708 174.700 0.013 0.000 1.109 25 T CA 0.000 62.103 62.100 0.006 0.000 1.349 25 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 26 P HA 0.530 nan 4.420 nan 0.000 0.215 26 P C -0.555 176.763 177.300 0.031 0.000 1.173 26 P CA 0.397 63.515 63.100 0.030 0.000 0.663 26 P CB 0.082 31.807 31.700 0.041 0.000 0.720 27 I N -4.999 115.599 120.570 0.047 0.000 2.743 27 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 27 I C -0.991 175.178 176.117 0.088 0.000 1.596 27 I CA -0.747 60.577 61.300 0.040 0.000 1.066 27 I CB 1.276 39.282 38.000 0.011 0.000 1.473 27 I HN 0.182 nan 8.210 nan 0.000 0.428 28 H N 6.239 125.280 119.070 -0.049 0.000 2.489 28 H HA 0.646 5.202 4.556 -0.000 0.000 0.322 28 H C -1.144 174.114 175.328 -0.117 0.000 1.091 28 H CA -0.710 55.304 56.048 -0.058 0.000 1.291 28 H CB 1.754 31.491 29.762 -0.042 0.000 1.436 28 H HN 0.547 nan 8.280 nan 0.000 0.480 29 I N 3.673 123.881 120.570 -0.603 0.000 2.354 29 I HA 0.080 4.250 4.170 -0.000 0.000 0.292 29 I C -0.002 175.501 176.117 -1.025 0.000 0.989 29 I CA -0.479 60.360 61.300 -0.769 0.000 1.188 29 I CB 1.672 39.163 38.000 -0.848 0.000 1.342 29 I HN 0.444 nan 8.210 nan 0.000 0.457 30 S N 5.500 120.769 115.700 -0.720 0.000 2.410 30 S HA 0.289 4.759 4.470 -0.000 0.000 0.304 30 S C -0.950 173.481 174.600 -0.283 0.000 1.095 30 S CA -0.586 57.369 58.200 -0.409 0.000 1.089 30 S CB 0.138 63.210 63.200 -0.213 0.000 0.968 30 S HN 0.360 nan 8.310 nan 0.000 0.480 31 W N 3.785 125.081 121.300 -0.007 0.000 2.358 31 W HA 0.433 5.093 4.660 -0.000 0.000 0.307 31 W C -0.053 176.624 176.519 0.263 0.000 1.203 31 W CA -0.769 56.651 57.345 0.125 0.000 1.279 31 W CB 0.401 29.911 29.460 0.083 0.000 1.264 31 W HN 0.406 nan 8.180 nan 0.000 0.474 32 L N 4.612 126.075 121.223 0.401 0.000 2.281 32 L HA 0.350 4.690 4.340 -0.000 0.000 0.285 32 L C 0.524 177.365 176.870 -0.049 0.000 1.074 32 L CA 0.110 55.057 54.840 0.178 0.000 0.817 32 L CB 0.767 42.856 42.059 0.050 0.000 1.168 32 L HN 0.294 nan 8.230 nan 0.000 0.434 33 S N 5.023 120.536 115.700 -0.312 0.000 2.548 33 S HA 0.312 4.781 4.470 -0.000 0.000 0.277 33 S C 0.727 175.020 174.600 -0.511 0.000 1.315 33 S CA -0.450 57.133 58.200 -1.028 0.000 1.050 33 S CB 0.382 63.143 63.200 -0.732 0.000 0.918 33 S HN 0.734 nan 8.310 nan 0.000 0.497 34 L N 4.421 125.340 121.223 -0.507 0.000 2.700 34 L HA 0.130 4.470 4.340 -0.000 0.000 0.234 34 L C 2.272 179.015 176.870 -0.211 0.000 1.156 34 L CA 0.141 54.821 54.840 -0.267 0.000 0.946 34 L CB -0.211 41.726 42.059 -0.204 0.000 1.216 34 L HN 0.876 nan 8.230 nan 0.000 0.493 35 S N -0.088 115.469 115.700 -0.238 0.000 2.419 35 S HA -0.211 4.259 4.470 -0.000 0.000 0.235 35 S C 1.900 176.438 174.600 -0.103 0.000 1.019 35 S CA 0.834 58.947 58.200 -0.146 0.000 0.982 35 S CB -0.312 62.816 63.200 -0.120 0.000 0.789 35 S HN 0.462 nan 8.310 nan 0.000 0.490 36 R N 0.231 120.668 120.500 -0.105 0.000 2.357 36 R HA 0.148 4.487 4.340 -0.000 0.000 0.202 36 R C 0.191 176.447 176.300 -0.073 0.000 1.047 36 R CA 0.704 56.757 56.100 -0.078 0.000 1.034 36 R CB -0.043 30.213 30.300 -0.074 0.000 0.875 36 R HN 0.374 nan 8.270 nan 0.000 0.473 37 V N 1.273 121.139 119.914 -0.081 0.000 2.991 37 V HA 0.075 4.195 4.120 -0.000 0.000 0.355 37 V C -0.432 175.622 176.094 -0.066 0.000 1.384 37 V CA -0.382 61.876 62.300 -0.070 0.000 1.171 37 V CB 0.065 31.846 31.823 -0.069 0.000 1.190 37 V HN 0.397 nan 8.190 nan 0.000 0.540 38 N N 0.491 119.151 118.700 -0.066 0.000 2.727 38 N HA -0.193 4.546 4.740 -0.000 0.000 0.251 38 N C -0.368 175.103 175.510 -0.066 0.000 1.040 38 N CA 1.057 54.072 53.050 -0.058 0.000 0.712 38 N CB -1.089 37.371 38.487 -0.044 0.000 0.912 38 N HN 0.575 nan 8.380 nan 0.000 0.545 39 C N 0.915 120.161 119.300 -0.089 0.000 2.481 39 C HA 0.409 4.869 4.460 -0.000 0.000 0.324 39 C C 1.838 176.754 174.990 -0.124 0.000 1.170 39 C CA 0.078 59.033 59.018 -0.105 0.000 1.361 39 C CB 1.167 28.838 27.740 -0.114 0.000 1.977 39 C HN 0.533 nan 8.230 nan 0.000 0.459 40 S N 3.412 119.053 115.700 -0.099 0.000 2.447 40 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 40 S C 0.694 175.270 174.600 -0.041 0.000 1.006 40 S CA 0.584 58.749 58.200 -0.059 0.000 0.957 40 S CB -0.173 63.010 63.200 -0.028 0.000 0.773 40 S HN 0.871 nan 8.310 nan 0.000 0.507 41 Q N 0.338 120.083 119.800 -0.092 0.000 2.443 41 Q HA 0.443 4.783 4.340 -0.000 0.000 0.232 41 Q C -1.155 174.800 176.000 -0.075 0.000 1.026 41 Q CA 0.190 55.976 55.803 -0.029 0.000 0.924 41 Q CB 0.436 29.123 28.738 -0.085 0.000 1.256 41 Q HN 0.396 nan 8.270 nan 0.000 0.519 42 F N 0.559 120.493 119.950 -0.026 0.000 2.546 42 F HA 0.374 4.901 4.527 -0.000 0.000 0.320 42 F C -0.334 175.584 175.800 0.197 0.000 1.076 42 F CA -0.949 57.091 58.000 0.066 0.000 0.928 42 F CB 1.299 40.314 39.000 0.024 0.000 1.189 42 F HN 0.274 nan 8.300 nan 0.000 0.465 43 L N 2.309 123.748 121.223 0.361 0.000 2.333 43 L HA 0.821 5.161 4.340 -0.000 0.000 0.280 43 L C -0.223 176.820 176.870 0.290 0.000 1.004 43 L CA -0.249 54.761 54.840 0.284 0.000 0.820 43 L CB 1.357 43.456 42.059 0.067 0.000 1.247 43 L HN 0.604 nan 8.230 nan 0.000 0.416 44 G N 4.921 113.776 108.800 0.092 0.000 2.377 44 G HA2 0.588 4.548 3.960 -0.000 0.000 0.299 44 G HA3 0.588 4.548 3.960 -0.000 0.000 0.299 44 G C -1.296 173.411 174.900 -0.322 0.000 1.150 44 G CA -0.346 44.422 45.100 -0.553 0.000 0.847 44 G HN 0.533 nan 8.290 nan 0.000 0.501 45 L N 0.710 121.733 121.223 -0.333 0.000 2.371 45 L HA 0.752 5.092 4.340 -0.000 0.000 0.262 45 L C 0.209 176.962 176.870 -0.195 0.000 1.006 45 L CA -0.321 54.422 54.840 -0.162 0.000 0.818 45 L CB 2.298 44.305 42.059 -0.086 0.000 1.354 45 L HN 0.973 nan 8.230 nan 0.000 0.415 46 C N -0.323 118.933 119.300 -0.073 0.000 3.249 46 C HA 0.958 5.418 4.460 -0.000 0.000 0.350 46 C C -0.330 174.641 174.990 -0.033 0.000 1.431 46 C CA -0.630 58.333 59.018 -0.091 0.000 1.209 46 C CB 0.945 28.607 27.740 -0.130 0.000 1.546 46 C HN 1.085 nan 8.230 nan 0.000 0.450 47 A N 0.215 122.975 122.820 -0.099 0.000 2.242 47 A HA 0.712 5.032 4.320 -0.000 0.000 0.304 47 A C -0.296 177.140 177.584 -0.248 0.000 1.100 47 A CA -0.486 51.467 52.037 -0.140 0.000 0.860 47 A CB 0.088 18.980 19.000 -0.180 0.000 1.168 47 A HN 1.879 nan 8.150 nan 0.000 0.503 48 L N 1.457 122.539 121.223 -0.235 0.000 2.615 48 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 48 L C -2.189 174.554 176.870 -0.212 0.000 1.183 48 L CA -1.304 53.350 54.840 -0.311 0.000 0.933 48 L CB -0.439 41.637 42.059 0.029 0.000 1.199 48 L HN 0.302 nan 8.230 nan 0.000 0.487 49 P HA 0.271 nan 4.420 nan 0.000 0.271 49 P C 0.599 177.912 177.300 0.022 0.000 1.216 49 P CA 0.457 63.530 63.100 -0.046 0.000 0.776 49 P CB 0.798 32.536 31.700 0.063 0.000 0.881 50 G N 1.484 110.305 108.800 0.036 0.000 2.186 50 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.266 50 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.266 50 G C 0.506 175.443 174.900 0.063 0.000 0.982 50 G CA 0.020 45.151 45.100 0.051 0.000 0.670 50 G HN 0.803 nan 8.290 nan 0.000 0.533 51 C N 0.253 119.588 119.300 0.058 0.000 2.634 51 C HA 0.543 5.003 4.460 -0.000 0.000 0.417 51 C C 0.873 175.936 174.990 0.121 0.000 1.334 51 C CA 0.365 59.442 59.018 0.098 0.000 1.829 51 C CB 0.197 27.969 27.740 0.054 0.000 2.665 51 C HN 0.481 nan 8.230 nan 0.000 0.614 52 K N 4.327 124.842 120.400 0.191 0.000 2.621 52 K HA 0.570 4.890 4.320 -0.000 0.000 0.233 52 K C -1.258 175.544 176.600 0.336 0.000 0.972 52 K CA -0.338 56.066 56.287 0.196 0.000 0.988 52 K CB 0.561 33.147 32.500 0.143 0.000 1.187 52 K HN 0.686 nan 8.250 nan 0.000 0.471 53 F N 1.117 121.118 119.950 0.084 0.000 2.849 53 F HA 0.413 4.940 4.527 -0.000 0.000 0.341 53 F C -0.662 175.177 175.800 0.065 0.000 1.185 53 F CA -1.126 56.937 58.000 0.104 0.000 1.007 53 F CB 1.146 40.210 39.000 0.107 0.000 1.454 53 F HN 0.121 nan 8.300 nan 0.000 0.518 54 K N 2.189 122.391 120.400 -0.330 0.000 2.404 54 K HA -0.012 4.308 4.320 -0.000 0.000 0.271 54 K C -0.285 176.314 176.600 -0.001 0.000 1.130 54 K CA 1.543 57.714 56.287 -0.193 0.000 1.181 54 K CB -0.290 32.061 32.500 -0.249 0.000 0.840 54 K HN 0.673 nan 8.250 nan 0.000 0.483 55 D N 0.290 120.687 120.400 -0.006 0.000 2.554 55 D HA -0.179 4.461 4.640 -0.000 0.000 0.178 55 D C -0.750 175.572 176.300 0.038 0.000 1.054 55 D CA 1.301 55.311 54.000 0.016 0.000 1.052 55 D CB -0.285 40.525 40.800 0.017 0.000 1.112 55 D HN 0.265 nan 8.370 nan 0.000 0.448 56 V N 1.784 121.742 119.914 0.073 0.000 2.334 56 V HA 0.488 4.608 4.120 -0.000 0.000 0.267 56 V C 0.211 176.354 176.094 0.082 0.000 1.040 56 V CA -0.231 62.115 62.300 0.077 0.000 0.866 56 V CB 1.462 33.346 31.823 0.103 0.000 1.019 56 V HN 0.019 nan 8.190 nan 0.000 0.468 57 R N 4.704 125.237 120.500 0.054 0.000 2.407 57 R HA 0.517 4.857 4.340 -0.000 0.000 0.298 57 R C -0.423 175.902 176.300 0.042 0.000 1.166 57 R CA -0.558 55.574 56.100 0.052 0.000 1.006 57 R CB 1.479 31.802 30.300 0.037 0.000 1.145 57 R HN 0.481 nan 8.270 nan 0.000 0.538 58 R N 1.125 121.654 120.500 0.049 0.000 2.720 58 R HA 0.322 4.662 4.340 -0.000 0.000 0.272 58 R C -0.148 176.177 176.300 0.041 0.000 0.991 58 R CA -0.660 55.463 56.100 0.039 0.000 1.010 58 R CB 1.620 31.941 30.300 0.035 0.000 1.141 58 R HN 0.524 nan 8.270 nan 0.000 0.494 59 N N 1.264 119.986 118.700 0.037 0.000 2.527 59 N HA 0.055 4.795 4.740 -0.000 0.000 0.236 59 N C 0.855 176.392 175.510 0.045 0.000 0.999 59 N CA -0.260 52.813 53.050 0.037 0.000 0.935 59 N CB 0.930 39.436 38.487 0.032 0.000 1.132 59 N HN 0.183 nan 8.380 nan 0.000 0.511 60 V N 3.402 123.345 119.914 0.049 0.000 2.469 60 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 60 V C 2.146 178.283 176.094 0.073 0.000 1.064 60 V CA 1.698 64.034 62.300 0.062 0.000 1.066 60 V CB -0.580 31.271 31.823 0.047 0.000 0.667 60 V HN 0.736 nan 8.190 nan 0.000 0.461 61 Q N 0.120 119.953 119.800 0.056 0.000 2.096 61 Q HA -0.137 4.203 4.340 -0.000 0.000 0.197 61 Q C 2.404 178.437 176.000 0.055 0.000 0.964 61 Q CA 1.240 57.077 55.803 0.056 0.000 0.838 61 Q CB -0.269 28.494 28.738 0.040 0.000 0.906 61 Q HN 0.592 nan 8.270 nan 0.000 0.444 62 K N 1.159 121.587 120.400 0.046 0.000 2.026 62 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 62 K C 1.063 177.690 176.600 0.045 0.000 1.048 62 K CA 1.872 58.183 56.287 0.040 0.000 0.929 62 K CB 0.049 32.569 32.500 0.033 0.000 0.713 62 K HN 0.084 nan 8.250 nan 0.000 0.439 63 D N 0.072 120.503 120.400 0.052 0.000 2.104 63 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 63 D C 1.805 178.140 176.300 0.059 0.000 0.994 63 D CA 1.799 55.831 54.000 0.053 0.000 0.830 63 D CB -0.538 40.298 40.800 0.061 0.000 0.959 63 D HN 0.231 nan 8.370 nan 0.000 0.452 64 T N 0.252 114.863 114.554 0.094 0.000 2.635 64 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 64 T C 1.804 176.531 174.700 0.046 0.000 1.040 64 T CA 1.735 63.895 62.100 0.099 0.000 1.156 64 T CB -0.376 68.596 68.868 0.173 0.000 0.863 64 T HN 0.128 nan 8.240 nan 0.000 0.430 65 E N 0.896 121.126 120.200 0.050 0.000 2.085 65 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 65 E C 2.067 178.685 176.600 0.031 0.000 0.994 65 E CA 1.669 58.091 56.400 0.037 0.000 0.801 65 E CB -0.217 29.504 29.700 0.036 0.000 0.743 65 E HN 0.578 nan 8.360 nan 0.000 0.453 66 E N 0.063 120.283 120.200 0.033 0.000 2.058 66 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 66 E C 1.994 178.615 176.600 0.034 0.000 0.997 66 E CA 1.666 58.087 56.400 0.034 0.000 0.801 66 E CB -0.439 29.282 29.700 0.036 0.000 0.746 66 E HN 0.395 nan 8.360 nan 0.000 0.450 67 L N 0.175 121.409 121.223 0.018 0.000 2.046 67 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 67 L C 2.608 179.487 176.870 0.015 0.000 1.077 67 L CA 1.544 56.388 54.840 0.006 0.000 0.747 67 L CB -0.552 41.472 42.059 -0.059 0.000 0.896 67 L HN 0.135 nan 8.230 nan 0.000 0.432 68 K N 0.155 120.559 120.400 0.006 0.000 2.057 68 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 68 K C 2.264 178.881 176.600 0.029 0.000 1.049 68 K CA 1.858 58.153 56.287 0.014 0.000 0.931 68 K CB -0.450 32.060 32.500 0.016 0.000 0.714 68 K HN 0.083 nan 8.250 nan 0.000 0.440 69 S N -1.091 114.629 115.700 0.032 0.000 2.474 69 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 69 S C 1.684 176.310 174.600 0.043 0.000 0.997 69 S CA 1.061 59.282 58.200 0.034 0.000 0.949 69 S CB -0.531 62.689 63.200 0.032 0.000 0.766 69 S HN 0.532 nan 8.310 nan 0.000 0.517 70 C N 0.376 119.711 119.300 0.059 0.000 2.563 70 C HA 0.465 4.925 4.460 -0.000 0.000 0.268 70 C C 2.018 177.058 174.990 0.083 0.000 1.365 70 C CA 0.179 59.248 59.018 0.084 0.000 1.754 70 C CB -0.905 26.914 27.740 0.132 0.000 1.932 70 C HN 0.824 nan 8.230 nan 0.000 0.536 71 G N 0.340 109.182 108.800 0.070 0.000 2.163 71 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.213 71 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.213 71 G C -0.047 174.907 174.900 0.091 0.000 0.991 71 G CA -0.457 44.683 45.100 0.065 0.000 0.653 71 G HN 0.325 nan 8.290 nan 0.000 0.518 72 I N 1.532 122.165 120.570 0.104 0.000 2.741 72 I HA 0.054 4.224 4.170 -0.000 0.000 0.288 72 I C 1.465 177.628 176.117 0.076 0.000 1.192 72 I CA 0.877 62.244 61.300 0.112 0.000 1.426 72 I CB 0.537 38.570 38.000 0.056 0.000 1.367 72 I HN 0.393 nan 8.210 nan 0.000 0.563 73 Q N 3.490 123.352 119.800 0.103 0.000 2.442 73 Q HA 0.143 4.483 4.340 -0.000 0.000 0.228 73 Q C -0.494 175.567 176.000 0.103 0.000 0.902 73 Q CA 0.400 56.258 55.803 0.092 0.000 0.933 73 Q CB 0.687 29.489 28.738 0.107 0.000 1.071 73 Q HN 0.648 nan 8.270 nan 0.000 0.562 74 D N 0.209 120.699 120.400 0.150 0.000 2.780 74 D HA 0.488 5.128 4.640 -0.000 0.000 0.242 74 D C -1.175 175.247 176.300 0.204 0.000 1.135 74 D CA -0.286 53.839 54.000 0.208 0.000 0.859 74 D CB 2.269 43.269 40.800 0.332 0.000 1.530 74 D HN -0.043 nan 8.370 nan 0.000 0.493 75 I N 2.050 122.719 120.570 0.165 0.000 2.465 75 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 75 I C -0.983 175.212 176.117 0.130 0.000 1.014 75 I CA -0.848 60.536 61.300 0.140 0.000 1.093 75 I CB 1.237 39.210 38.000 -0.045 0.000 1.267 75 I HN 0.159 nan 8.210 nan 0.000 0.431 76 F N 5.540 125.437 119.950 -0.088 0.000 2.427 76 F HA 0.496 5.023 4.527 -0.000 0.000 0.346 76 F C 0.039 175.502 175.800 -0.563 0.000 1.120 76 F CA -0.822 57.017 58.000 -0.268 0.000 1.033 76 F CB 1.681 40.418 39.000 -0.438 0.000 1.126 76 F HN -0.021 nan 8.300 nan 0.000 0.462 77 V N 4.954 124.650 119.914 -0.364 0.000 2.384 77 V HA 0.254 4.374 4.120 -0.000 0.000 0.287 77 V C -0.183 175.732 176.094 -0.298 0.000 1.020 77 V CA -0.517 61.520 62.300 -0.438 0.000 0.850 77 V CB 1.226 32.954 31.823 -0.158 0.000 0.987 77 V HN 0.667 nan 8.190 nan 0.000 0.436 78 F N 1.343 121.338 119.950 0.075 0.000 2.639 78 F HA 0.284 4.811 4.527 -0.000 0.000 0.302 78 F C 1.084 176.972 175.800 0.146 0.000 1.097 78 F CA -0.351 57.721 58.000 0.121 0.000 1.294 78 F CB 0.290 39.347 39.000 0.094 0.000 1.027 78 F HN 0.348 nan 8.300 nan 0.000 0.550 79 C N 1.777 121.266 119.300 0.314 0.000 2.527 79 C HA 0.391 4.850 4.460 -0.000 0.000 0.396 79 C C 1.345 176.500 174.990 0.276 0.000 1.289 79 C CA -0.722 58.465 59.018 0.281 0.000 2.047 79 C CB 0.118 28.032 27.740 0.290 0.000 2.568 79 C HN 0.536 nan 8.230 nan 0.000 0.573 80 T N 1.247 115.906 114.554 0.175 0.000 2.754 80 T HA 0.209 4.559 4.350 -0.000 0.000 0.286 80 T C 1.214 175.967 174.700 0.088 0.000 0.997 80 T CA -0.486 61.702 62.100 0.148 0.000 0.982 80 T CB 0.505 69.409 68.868 0.059 0.000 1.027 80 T HN 0.786 nan 8.240 nan 0.000 0.529 81 R N 0.460 121.002 120.500 0.070 0.000 2.081 81 R HA 0.074 4.414 4.340 -0.000 0.000 0.235 81 R C 2.618 178.879 176.300 -0.063 0.000 1.131 81 R CA 1.310 57.406 56.100 -0.007 0.000 0.960 81 R CB -1.464 28.840 30.300 0.007 0.000 0.856 81 R HN 0.707 nan 8.270 nan 0.000 0.436 82 G N 1.538 110.297 108.800 -0.070 0.000 2.446 82 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.217 82 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.217 82 G C 1.181 175.943 174.900 -0.230 0.000 1.168 82 G CA 1.023 46.048 45.100 -0.124 0.000 0.771 82 G HN 0.453 nan 8.290 nan 0.000 0.551 83 E N 0.260 120.305 120.200 -0.258 0.000 2.038 83 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 83 E C 2.577 178.926 176.600 -0.417 0.000 1.000 83 E CA 0.809 56.906 56.400 -0.505 0.000 0.803 83 E CB -0.325 29.225 29.700 -0.250 0.000 0.750 83 E HN 0.390 nan 8.360 nan 0.000 0.448 84 L N 0.946 122.076 121.223 -0.156 0.000 2.189 84 L HA -0.219 4.120 4.340 -0.000 0.000 0.214 84 L C 2.510 179.315 176.870 -0.108 0.000 1.097 84 L CA 0.682 55.473 54.840 -0.081 0.000 0.764 84 L CB -0.304 41.703 42.059 -0.086 0.000 0.900 84 L HN 0.062 nan 8.230 nan 0.000 0.436 85 S N -0.479 115.129 115.700 -0.154 0.000 2.336 85 S HA -0.162 4.308 4.470 -0.000 0.000 0.216 85 S C 1.914 176.427 174.600 -0.145 0.000 1.032 85 S CA 1.110 59.237 58.200 -0.122 0.000 0.973 85 S CB -0.042 63.092 63.200 -0.111 0.000 0.888 85 S HN 0.317 nan 8.310 nan 0.000 0.455 86 K N 0.757 120.987 120.400 -0.284 0.000 2.032 86 K HA -0.197 4.123 4.320 -0.000 0.000 0.218 86 K C 1.137 177.666 176.600 -0.118 0.000 1.054 86 K CA 1.943 58.045 56.287 -0.308 0.000 0.941 86 K CB -0.457 31.628 32.500 -0.693 0.000 0.720 86 K HN 0.515 nan 8.250 nan 0.000 0.449 87 Y N 0.677 120.960 120.300 -0.028 0.000 2.488 87 Y HA 0.161 4.711 4.550 -0.000 0.000 0.319 87 Y C -0.022 175.909 175.900 0.051 0.000 1.212 87 Y CA -0.482 57.635 58.100 0.028 0.000 1.273 87 Y CB -0.036 38.374 38.460 -0.083 0.000 1.074 87 Y HN 0.093 nan 8.280 nan 0.000 0.503 88 R N 0.459 121.029 120.500 0.117 0.000 3.251 88 R HA -0.165 4.174 4.340 -0.000 0.000 0.249 88 R C -0.899 175.434 176.300 0.055 0.000 0.949 88 R CA 0.778 56.921 56.100 0.071 0.000 0.645 88 R CB -1.812 28.538 30.300 0.083 0.000 1.065 88 R HN 0.307 nan 8.270 nan 0.000 0.452 89 V N -4.441 115.493 119.914 0.032 0.000 2.793 89 V HA 0.168 4.288 4.120 -0.000 0.000 0.361 89 V C -1.983 174.083 176.094 -0.047 0.000 1.298 89 V CA -1.085 61.217 62.300 0.004 0.000 1.343 89 V CB 1.358 33.199 31.823 0.031 0.000 1.410 89 V HN -0.035 nan 8.190 nan 0.000 0.656 90 P HA -0.084 nan 4.420 nan 0.000 0.218 90 P C 0.968 178.206 177.300 -0.103 0.000 1.149 90 P CA 1.497 64.550 63.100 -0.078 0.000 0.817 90 P CB 0.031 31.695 31.700 -0.059 0.000 0.785 91 N N -0.584 118.060 118.700 -0.095 0.000 2.380 91 N HA 0.036 4.775 4.740 -0.000 0.000 0.255 91 N C 1.114 176.528 175.510 -0.160 0.000 1.158 91 N CA -0.227 52.757 53.050 -0.111 0.000 0.878 91 N CB -0.437 38.007 38.487 -0.072 0.000 1.138 91 N HN 0.024 nan 8.380 nan 0.000 0.509 92 L N 0.854 121.946 121.223 -0.218 0.000 1.970 92 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 92 L C 1.898 178.416 176.870 -0.586 0.000 1.071 92 L CA 1.659 56.271 54.840 -0.381 0.000 0.751 92 L CB -0.559 41.283 42.059 -0.363 0.000 0.889 92 L HN 0.101 nan 8.230 nan 0.000 0.432 93 L N -0.337 120.608 121.223 -0.463 0.000 2.043 93 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 93 L C 2.396 179.148 176.870 -0.198 0.000 1.075 93 L CA 1.874 56.497 54.840 -0.361 0.000 0.752 93 L CB -2.051 39.835 42.059 -0.287 0.000 0.891 93 L HN 0.341 nan 8.230 nan 0.000 0.432 94 D N 0.131 120.435 120.400 -0.159 0.000 2.087 94 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 94 D C 2.509 178.787 176.300 -0.036 0.000 0.993 94 D CA 0.955 54.906 54.000 -0.081 0.000 0.828 94 D CB -0.428 40.329 40.800 -0.071 0.000 0.968 94 D HN 0.205 nan 8.370 nan 0.000 0.448 95 L N -0.180 121.015 121.223 -0.047 0.000 2.043 95 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 95 L C 2.594 179.559 176.870 0.159 0.000 1.075 95 L CA 1.359 56.221 54.840 0.036 0.000 0.752 95 L CB -0.621 41.458 42.059 0.034 0.000 0.891 95 L HN 0.245 nan 8.230 nan 0.000 0.432 96 Y N 0.033 120.330 120.300 -0.004 0.000 2.165 96 Y HA -0.310 4.240 4.550 -0.000 0.000 0.286 96 Y C 2.831 178.725 175.900 -0.009 0.000 1.155 96 Y CA 0.792 58.892 58.100 0.001 0.000 1.164 96 Y CB -0.148 38.311 38.460 -0.002 0.000 0.978 96 Y HN 0.335 nan 8.280 nan 0.000 0.513 97 Q N 0.037 119.926 119.800 0.148 0.000 2.172 97 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 97 Q C 2.063 178.089 176.000 0.044 0.000 0.964 97 Q CA 0.945 56.785 55.803 0.062 0.000 0.855 97 Q CB -0.150 28.598 28.738 0.017 0.000 0.918 97 Q HN 0.591 nan 8.270 nan 0.000 0.444 98 Q N -0.418 119.410 119.800 0.047 0.000 2.226 98 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 98 Q C 1.541 177.564 176.000 0.039 0.000 0.975 98 Q CA 0.752 56.575 55.803 0.033 0.000 0.866 98 Q CB -0.018 28.738 28.738 0.030 0.000 0.915 98 Q HN 0.321 nan 8.270 nan 0.000 0.440 99 C N -0.020 119.315 119.300 0.057 0.000 2.673 99 C HA 0.260 4.720 4.460 -0.000 0.000 0.274 99 C C 1.463 176.474 174.990 0.035 0.000 1.276 99 C CA 0.533 59.580 59.018 0.048 0.000 1.701 99 C CB -1.109 26.667 27.740 0.060 0.000 1.836 99 C HN 0.803 nan 8.230 nan 0.000 0.596 100 G N 1.221 110.040 108.800 0.032 0.000 2.136 100 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 100 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 100 G C -0.020 174.892 174.900 0.020 0.000 0.989 100 G CA 0.074 45.187 45.100 0.022 0.000 0.682 100 G HN 0.562 nan 8.290 nan 0.000 0.522 101 I N 0.807 121.391 120.570 0.024 0.000 2.365 101 I HA 0.404 4.573 4.170 -0.000 0.000 0.291 101 I C 0.512 176.633 176.117 0.007 0.000 1.004 101 I CA -1.120 60.186 61.300 0.009 0.000 1.311 101 I CB 1.065 39.042 38.000 -0.037 0.000 1.401 101 I HN -0.105 nan 8.210 nan 0.000 0.491 102 I N 5.410 125.977 120.570 -0.006 0.000 2.471 102 I HA 0.103 4.272 4.170 -0.000 0.000 0.286 102 I C 0.480 176.518 176.117 -0.132 0.000 1.079 102 I CA 0.538 61.785 61.300 -0.089 0.000 1.398 102 I CB 0.548 38.481 38.000 -0.112 0.000 1.403 102 I HN 0.475 nan 8.210 nan 0.000 0.530 103 T N 5.933 120.376 114.554 -0.184 0.000 2.749 103 T HA 0.340 4.690 4.350 -0.000 0.000 0.287 103 T C -0.190 174.303 174.700 -0.346 0.000 0.970 103 T CA -0.393 61.633 62.100 -0.123 0.000 0.980 103 T CB 0.102 68.983 68.868 0.022 0.000 0.924 103 T HN 0.382 nan 8.240 nan 0.000 0.456 104 H N 3.178 122.063 119.070 -0.308 0.000 2.643 104 H HA 0.147 4.703 4.556 -0.000 0.000 0.259 104 H C -0.086 175.126 175.328 -0.193 0.000 1.298 104 H CA -0.388 55.429 56.048 -0.385 0.000 1.301 104 H CB 0.356 29.519 29.762 -0.999 0.000 1.422 104 H HN 0.654 nan 8.280 nan 0.000 0.521 105 H N 4.279 123.197 119.070 -0.252 0.000 2.782 105 H HA 0.116 4.671 4.556 -0.000 0.000 0.285 105 H C -0.627 174.505 175.328 -0.325 0.000 1.093 105 H CA -0.361 55.560 56.048 -0.212 0.000 1.410 105 H CB 0.377 30.038 29.762 -0.169 0.000 1.439 105 H HN 0.677 nan 8.280 nan 0.000 0.469 106 H N 7.054 125.974 119.070 -0.249 0.000 2.448 106 H HA 0.168 4.723 4.556 -0.000 0.000 0.237 106 H C -2.520 172.758 175.328 -0.083 0.000 1.391 106 H CA -1.783 54.182 56.048 -0.138 0.000 1.477 106 H CB 1.074 30.917 29.762 0.134 0.000 1.520 106 H HN 0.630 nan 8.280 nan 0.000 0.502 107 P HA 0.007 nan 4.420 nan 0.000 0.261 107 P C 0.077 177.427 177.300 0.084 0.000 1.183 107 P CA 0.684 63.752 63.100 -0.053 0.000 0.761 107 P CB 1.005 32.627 31.700 -0.129 0.000 0.785 108 I N 1.842 122.498 120.570 0.143 0.000 2.545 108 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 108 I C 0.468 176.621 176.117 0.061 0.000 1.040 108 I CA -1.436 59.912 61.300 0.079 0.000 1.068 108 I CB 2.208 40.233 38.000 0.043 0.000 1.251 108 I HN 0.275 nan 8.210 nan 0.000 0.424 109 A N 4.347 127.180 122.820 0.022 0.000 2.548 109 A HA -0.024 4.296 4.320 -0.000 0.000 0.247 109 A C 0.280 177.878 177.584 0.024 0.000 1.067 109 A CA 0.080 52.127 52.037 0.017 0.000 0.757 109 A CB -0.063 18.934 19.000 -0.005 0.000 0.996 109 A HN 0.793 nan 8.150 nan 0.000 0.504 110 D N 2.313 122.737 120.400 0.040 0.000 2.520 110 D HA 0.200 4.840 4.640 -0.000 0.000 0.243 110 D C 1.405 177.722 176.300 0.029 0.000 1.160 110 D CA 1.983 56.016 54.000 0.055 0.000 0.877 110 D CB 0.123 40.961 40.800 0.063 0.000 1.150 110 D HN 1.274 nan 8.370 nan 0.000 0.494 111 G N 2.460 111.273 108.800 0.021 0.000 2.179 111 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 111 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 111 G C 0.657 175.546 174.900 -0.019 0.000 0.977 111 G CA 0.535 45.634 45.100 -0.002 0.000 0.641 111 G HN 0.880 nan 8.290 nan 0.000 0.533 112 G N -1.126 107.660 108.800 -0.023 0.000 2.736 112 G HA2 0.896 4.856 3.960 -0.000 0.000 0.229 112 G HA3 0.896 4.856 3.960 -0.000 0.000 0.229 112 G C 0.082 174.933 174.900 -0.081 0.000 1.380 112 G CA 0.834 45.906 45.100 -0.048 0.000 1.040 112 G HN 1.516 nan 8.290 nan 0.000 0.568 113 T N -1.610 112.864 114.554 -0.134 0.000 2.883 113 T HA 0.720 5.070 4.350 -0.000 0.000 0.301 113 T C -3.111 171.443 174.700 -0.244 0.000 1.158 113 T CA -1.341 60.621 62.100 -0.230 0.000 1.007 113 T CB 2.295 70.909 68.868 -0.424 0.000 1.186 113 T HN 0.497 nan 8.240 nan 0.000 0.499 114 P HA 0.353 nan 4.420 nan 0.000 0.286 114 P C -0.792 176.413 177.300 -0.158 0.000 1.261 114 P CA -0.345 62.688 63.100 -0.111 0.000 0.821 114 P CB 0.643 32.347 31.700 0.006 0.000 1.013 115 D N 1.010 121.373 120.400 -0.061 0.000 2.361 115 D HA -0.027 4.613 4.640 -0.000 0.000 0.239 115 D C 1.621 177.966 176.300 0.074 0.000 1.200 115 D CA -0.551 53.433 54.000 -0.027 0.000 0.915 115 D CB 0.296 41.099 40.800 0.005 0.000 1.170 115 D HN 0.390 nan 8.370 nan 0.000 0.444 116 I N -2.297 118.341 120.570 0.114 0.000 2.361 116 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 116 I C 2.047 178.244 176.117 0.133 0.000 1.133 116 I CA 1.327 62.721 61.300 0.157 0.000 1.413 116 I CB -0.755 37.300 38.000 0.090 0.000 1.073 116 I HN 0.435 nan 8.210 nan 0.000 0.424 117 A N 2.108 124.994 122.820 0.111 0.000 1.898 117 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 117 A C 2.593 180.248 177.584 0.118 0.000 1.181 117 A CA 2.168 54.273 52.037 0.114 0.000 0.620 117 A CB -0.864 18.189 19.000 0.088 0.000 0.819 117 A HN 0.635 nan 8.150 nan 0.000 0.442 118 S N -0.763 115.005 115.700 0.114 0.000 2.357 118 S HA -0.215 4.255 4.470 -0.000 0.000 0.221 118 S C 2.086 176.761 174.600 0.124 0.000 1.031 118 S CA 1.147 59.428 58.200 0.135 0.000 0.982 118 S CB -1.512 61.767 63.200 0.131 0.000 0.853 118 S HN 0.781 nan 8.310 nan 0.000 0.458 119 C N 1.190 120.574 119.300 0.140 0.000 2.411 119 C HA -0.046 4.413 4.460 -0.000 0.000 0.279 119 C C 3.001 178.054 174.990 0.104 0.000 1.288 119 C CA 0.670 59.780 59.018 0.153 0.000 1.764 119 C CB -2.039 25.898 27.740 0.328 0.000 1.974 119 C HN 0.777 nan 8.230 nan 0.000 0.498 120 C N 0.420 119.793 119.300 0.120 0.000 2.446 120 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 120 C C 2.821 177.837 174.990 0.042 0.000 1.275 120 C CA 1.553 60.628 59.018 0.095 0.000 1.727 120 C CB -1.438 26.405 27.740 0.171 0.000 2.010 120 C HN 0.693 nan 8.230 nan 0.000 0.486 121 E N 0.662 120.906 120.200 0.073 0.000 2.077 121 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 121 E C 1.936 178.554 176.600 0.030 0.000 0.989 121 E CA 1.373 57.827 56.400 0.090 0.000 0.800 121 E CB -0.407 29.390 29.700 0.163 0.000 0.746 121 E HN 0.704 nan 8.360 nan 0.000 0.452 122 I N 0.498 121.025 120.570 -0.072 0.000 2.179 122 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 122 I C 2.505 178.525 176.117 -0.162 0.000 1.088 122 I CA 0.915 62.119 61.300 -0.160 0.000 1.357 122 I CB -0.265 37.642 38.000 -0.155 0.000 1.051 122 I HN 0.120 nan 8.210 nan 0.000 0.409 123 M N 0.101 119.542 119.600 -0.264 0.000 2.108 123 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 123 M C 2.208 178.308 176.300 -0.334 0.000 1.066 123 M CA 1.817 56.794 55.300 -0.539 0.000 1.107 123 M CB -1.214 30.636 32.600 -1.250 0.000 1.356 123 M HN 0.311 nan 8.290 nan 0.000 0.406 124 E N 0.026 120.141 120.200 -0.142 0.000 2.072 124 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 124 E C 1.895 178.546 176.600 0.084 0.000 0.985 124 E CA 1.023 57.449 56.400 0.043 0.000 0.801 124 E CB -0.230 29.526 29.700 0.094 0.000 0.750 124 E HN 0.625 nan 8.360 nan 0.000 0.452 125 E N 0.804 121.073 120.200 0.115 0.000 2.150 125 E HA -0.116 4.233 4.350 -0.000 0.000 0.193 125 E C 2.212 178.933 176.600 0.201 0.000 0.985 125 E CA 0.487 57.020 56.400 0.221 0.000 0.814 125 E CB 0.007 29.923 29.700 0.361 0.000 0.752 125 E HN 0.218 nan 8.360 nan 0.000 0.466 126 L N 0.538 121.770 121.223 0.014 0.000 2.005 126 L HA -0.161 4.178 4.340 -0.000 0.000 0.207 126 L C 2.583 179.434 176.870 -0.031 0.000 1.072 126 L CA 1.327 56.068 54.840 -0.165 0.000 0.744 126 L CB -0.585 41.250 42.059 -0.374 0.000 0.895 126 L HN 0.129 nan 8.230 nan 0.000 0.433 127 T N -1.237 113.323 114.554 0.010 0.000 2.699 127 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 127 T C 1.842 176.591 174.700 0.081 0.000 1.036 127 T CA 1.983 64.126 62.100 0.072 0.000 1.147 127 T CB -0.373 68.594 68.868 0.165 0.000 0.862 127 T HN 0.347 nan 8.240 nan 0.000 0.446 128 T N 0.903 115.520 114.554 0.105 0.000 2.788 128 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 128 T C 2.300 177.077 174.700 0.128 0.000 1.044 128 T CA 0.933 63.105 62.100 0.121 0.000 1.139 128 T CB -0.700 68.252 68.868 0.139 0.000 0.867 128 T HN 0.432 nan 8.240 nan 0.000 0.454 129 C N 0.864 120.246 119.300 0.135 0.000 2.429 129 C HA 0.033 4.493 4.460 -0.000 0.000 0.277 129 C C 2.642 177.694 174.990 0.102 0.000 1.262 129 C CA 0.530 59.636 59.018 0.147 0.000 1.733 129 C CB -1.308 26.536 27.740 0.173 0.000 2.010 129 C HN 0.527 nan 8.230 nan 0.000 0.483 130 L N 0.162 121.412 121.223 0.046 0.000 2.044 130 L HA -0.075 4.264 4.340 -0.000 0.000 0.205 130 L C 2.535 179.364 176.870 -0.069 0.000 1.075 130 L CA 1.185 56.006 54.840 -0.032 0.000 0.747 130 L CB -0.757 41.268 42.059 -0.056 0.000 0.903 130 L HN 0.134 nan 8.230 nan 0.000 0.435 131 K N 0.364 120.776 120.400 0.020 0.000 2.360 131 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 131 K C 1.253 178.021 176.600 0.281 0.000 1.046 131 K CA 0.832 57.174 56.287 0.091 0.000 0.945 131 K CB -0.423 32.139 32.500 0.104 0.000 0.750 131 K HN 0.343 nan 8.250 nan 0.000 0.464 132 N N -0.190 118.668 118.700 0.262 0.000 2.280 132 N HA -0.019 4.721 4.740 -0.000 0.000 0.192 132 N C -0.499 175.295 175.510 0.473 0.000 1.109 132 N CA 0.014 53.257 53.050 0.322 0.000 0.855 132 N CB 0.117 38.718 38.487 0.190 0.000 0.974 132 N HN 0.076 nan 8.380 nan 0.000 0.482 133 Y N -0.488 119.845 120.300 0.055 0.000 4.032 133 Y HA -0.237 4.313 4.550 -0.000 0.000 0.230 133 Y C -0.149 175.787 175.900 0.059 0.000 1.202 133 Y CA -0.116 58.014 58.100 0.050 0.000 1.878 133 Y CB -2.263 36.218 38.460 0.036 0.000 1.586 133 Y HN -0.033 nan 8.280 nan 0.000 0.673 134 R N 1.510 122.119 120.500 0.183 0.000 2.298 134 R HA 0.228 4.568 4.340 -0.000 0.000 0.310 134 R C 0.561 176.951 176.300 0.149 0.000 1.068 134 R CA -0.786 55.410 56.100 0.159 0.000 0.957 134 R CB 0.870 31.270 30.300 0.167 0.000 1.003 134 R HN 0.314 nan 8.270 nan 0.000 0.454 135 K N 2.141 122.627 120.400 0.142 0.000 2.361 135 K HA 0.009 4.328 4.320 -0.000 0.000 0.283 135 K C -0.776 175.958 176.600 0.224 0.000 1.078 135 K CA 0.584 56.972 56.287 0.168 0.000 1.041 135 K CB 0.276 32.862 32.500 0.144 0.000 0.932 135 K HN 0.364 nan 8.250 nan 0.000 0.462 136 T N 5.261 119.973 114.554 0.262 0.000 2.823 136 T HA 0.426 4.776 4.350 -0.000 0.000 0.279 136 T C -1.108 173.725 174.700 0.221 0.000 0.998 136 T CA -0.785 61.459 62.100 0.241 0.000 0.994 136 T CB 1.074 70.053 68.868 0.185 0.000 0.960 136 T HN 0.538 nan 8.240 nan 0.000 0.448 137 L N 4.746 126.062 121.223 0.155 0.000 2.386 137 L HA 0.854 5.194 4.340 -0.000 0.000 0.271 137 L C -1.146 175.776 176.870 0.086 0.000 0.993 137 L CA -0.821 54.038 54.840 0.032 0.000 0.819 137 L CB 1.388 43.431 42.059 -0.028 0.000 1.294 137 L HN 0.775 nan 8.230 nan 0.000 0.414 138 I N 1.603 122.198 120.570 0.041 0.000 2.689 138 I HA 0.820 4.990 4.170 -0.000 0.000 0.299 138 I C -1.520 174.703 176.117 0.177 0.000 1.059 138 I CA -0.428 60.929 61.300 0.095 0.000 1.055 138 I CB 2.105 40.176 38.000 0.117 0.000 1.243 138 I HN 1.014 nan 8.210 nan 0.000 0.425 139 H N 2.499 121.657 119.070 0.146 0.000 3.037 139 H HA 0.704 5.260 4.556 -0.000 0.000 0.355 139 H C -1.616 173.886 175.328 0.290 0.000 1.263 139 H CA -0.551 55.603 56.048 0.176 0.000 1.129 139 H CB 1.620 31.447 29.762 0.108 0.000 1.861 139 H HN 0.610 nan 8.280 nan 0.000 0.546 140 S N 0.218 116.277 115.700 0.598 0.000 3.831 140 S HA 0.186 4.656 4.470 -0.000 0.000 0.222 140 S C 0.557 175.483 174.600 0.544 0.000 1.036 140 S CA -0.124 58.393 58.200 0.529 0.000 1.519 140 S CB -0.185 63.219 63.200 0.339 0.000 1.039 140 S HN 0.731 nan 8.310 nan 0.000 0.690 141 Y N 0.434 120.852 120.300 0.196 0.000 2.205 141 Y HA 0.279 4.829 4.550 -0.000 0.000 0.292 141 Y C 1.732 177.606 175.900 -0.044 0.000 1.119 141 Y CA 1.010 59.140 58.100 0.051 0.000 1.117 141 Y CB -0.189 38.283 38.460 0.020 0.000 1.037 141 Y HN 0.581 nan 8.280 nan 0.000 0.510 142 G N -0.956 107.697 108.800 -0.245 0.000 3.453 142 G HA2 0.277 4.237 3.960 -0.000 0.000 0.263 142 G HA3 0.277 4.237 3.960 -0.000 0.000 0.263 142 G C 0.659 175.483 174.900 -0.126 0.000 1.060 142 G CA 0.059 44.961 45.100 -0.331 0.000 0.793 142 G HN 0.702 nan 8.290 nan 0.000 0.532 143 G N 0.134 108.927 108.800 -0.011 0.000 2.395 143 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.300 143 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.300 143 G C -0.070 174.822 174.900 -0.013 0.000 0.998 143 G CA 0.796 45.909 45.100 0.022 0.000 1.046 143 G HN 1.287 nan 8.290 nan 0.000 0.513 144 L N -0.619 120.596 121.223 -0.013 0.000 2.564 144 L HA 0.631 4.971 4.340 -0.000 0.000 0.259 144 L C 0.664 177.520 176.870 -0.024 0.000 1.101 144 L CA 0.921 55.745 54.840 -0.027 0.000 0.900 144 L CB 0.671 42.702 42.059 -0.046 0.000 1.110 144 L HN 1.327 nan 8.230 nan 0.000 0.468 145 G N 2.514 111.297 108.800 -0.029 0.000 2.483 145 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.196 145 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.196 145 G C 0.991 175.854 174.900 -0.062 0.000 2.335 145 G CA 0.100 45.176 45.100 -0.039 0.000 1.576 145 G HN 0.378 nan 8.290 nan 0.000 0.499 146 R N 0.957 121.420 120.500 -0.061 0.000 2.066 146 R HA 0.100 4.440 4.340 -0.000 0.000 0.232 146 R C 2.863 178.993 176.300 -0.285 0.000 1.131 146 R CA 1.855 57.863 56.100 -0.153 0.000 0.955 146 R CB -0.446 29.806 30.300 -0.079 0.000 0.851 146 R HN 0.389 nan 8.270 nan 0.000 0.432 147 S N 0.154 115.777 115.700 -0.129 0.000 2.368 147 S HA -0.135 4.334 4.470 -0.000 0.000 0.224 147 S C 2.090 176.625 174.600 -0.109 0.000 1.029 147 S CA 1.133 59.284 58.200 -0.082 0.000 0.988 147 S CB -0.141 63.122 63.200 0.105 0.000 0.838 147 S HN 0.442 nan 8.310 nan 0.000 0.462 148 C N 0.987 120.239 119.300 -0.080 0.000 2.450 148 C HA 0.113 4.573 4.460 -0.000 0.000 0.279 148 C C 2.455 177.386 174.990 -0.099 0.000 1.335 148 C CA 0.000 58.976 59.018 -0.070 0.000 1.749 148 C CB -1.412 26.307 27.740 -0.035 0.000 1.963 148 C HN 0.533 nan 8.230 nan 0.000 0.501 149 L N 1.057 122.208 121.223 -0.119 0.000 2.017 149 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 149 L C 2.525 179.278 176.870 -0.195 0.000 1.073 149 L CA 1.971 56.742 54.840 -0.114 0.000 0.745 149 L CB -0.543 41.466 42.059 -0.083 0.000 0.894 149 L HN 0.180 nan 8.230 nan 0.000 0.432 150 V N -0.004 119.740 119.914 -0.282 0.000 2.358 150 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 150 V C 2.776 178.728 176.094 -0.237 0.000 1.047 150 V CA 1.582 63.701 62.300 -0.303 0.000 1.035 150 V CB -1.289 30.272 31.823 -0.436 0.000 0.658 150 V HN 0.611 nan 8.190 nan 0.000 0.452 151 A N 0.163 122.875 122.820 -0.181 0.000 1.883 151 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 151 A C 2.417 179.903 177.584 -0.164 0.000 1.186 151 A CA 2.253 54.203 52.037 -0.145 0.000 0.624 151 A CB -0.883 18.059 19.000 -0.097 0.000 0.822 151 A HN 0.579 nan 8.150 nan 0.000 0.444 152 A N -1.473 121.247 122.820 -0.168 0.000 1.969 152 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 152 A C 2.276 179.685 177.584 -0.291 0.000 1.169 152 A CA 1.572 53.500 52.037 -0.183 0.000 0.635 152 A CB -1.190 17.725 19.000 -0.142 0.000 0.810 152 A HN 0.589 nan 8.150 nan 0.000 0.445 153 C N -1.420 117.640 119.300 -0.401 0.000 2.446 153 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 153 C C 2.539 177.245 174.990 -0.474 0.000 1.275 153 C CA 1.161 59.742 59.018 -0.729 0.000 1.727 153 C CB -1.306 25.945 27.740 -0.815 0.000 2.010 153 C HN 0.699 nan 8.230 nan 0.000 0.486 154 L N 0.355 121.413 121.223 -0.276 0.000 2.083 154 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 154 L C 2.227 179.076 176.870 -0.034 0.000 1.083 154 L CA 1.823 56.591 54.840 -0.119 0.000 0.752 154 L CB -0.501 41.472 42.059 -0.143 0.000 0.899 154 L HN 0.311 nan 8.230 nan 0.000 0.433 155 L N -1.600 119.562 121.223 -0.103 0.000 2.027 155 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 155 L C 2.394 179.227 176.870 -0.062 0.000 1.074 155 L CA 0.670 55.462 54.840 -0.081 0.000 0.745 155 L CB -0.686 41.311 42.059 -0.104 0.000 0.898 155 L HN 0.270 nan 8.230 nan 0.000 0.433 156 L N -1.126 120.037 121.223 -0.100 0.000 2.083 156 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 156 L C 2.395 179.306 176.870 0.068 0.000 1.083 156 L CA 1.699 56.511 54.840 -0.047 0.000 0.752 156 L CB -1.406 40.596 42.059 -0.096 0.000 0.899 156 L HN 0.188 nan 8.230 nan 0.000 0.433 157 Y N 0.085 120.366 120.300 -0.031 0.000 2.145 157 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 157 Y C 2.293 178.203 175.900 0.017 0.000 1.145 157 Y CA 1.598 59.737 58.100 0.065 0.000 1.148 157 Y CB -0.148 38.342 38.460 0.050 0.000 0.981 157 Y HN 0.075 nan 8.280 nan 0.000 0.507 158 L N -0.729 120.521 121.223 0.044 0.000 2.599 158 L HA 0.075 4.415 4.340 -0.000 0.000 0.230 158 L C 0.571 177.399 176.870 -0.071 0.000 1.141 158 L CA 0.401 55.214 54.840 -0.046 0.000 0.877 158 L CB -0.088 41.978 42.059 0.012 0.000 1.009 158 L HN 0.036 nan 8.230 nan 0.000 0.447 159 S N -1.131 114.532 115.700 -0.061 0.000 2.547 159 S HA 0.299 4.769 4.470 -0.000 0.000 0.281 159 S C -0.209 174.356 174.600 -0.058 0.000 1.118 159 S CA -0.724 57.440 58.200 -0.061 0.000 0.947 159 S CB 1.391 64.557 63.200 -0.056 0.000 1.053 159 S HN 0.060 nan 8.310 nan 0.000 0.482 160 D N 2.175 122.540 120.400 -0.058 0.000 2.369 160 D HA 0.109 4.749 4.640 -0.000 0.000 0.211 160 D C 1.626 177.898 176.300 -0.046 0.000 1.077 160 D CA 0.615 54.584 54.000 -0.052 0.000 0.842 160 D CB 0.643 41.410 40.800 -0.055 0.000 0.947 160 D HN 0.689 nan 8.370 nan 0.000 0.509 161 T N -2.271 112.255 114.554 -0.047 0.000 2.990 161 T HA 0.185 4.535 4.350 -0.000 0.000 0.249 161 T C 0.992 175.662 174.700 -0.050 0.000 1.039 161 T CA -0.297 61.777 62.100 -0.045 0.000 1.036 161 T CB 0.487 69.331 68.868 -0.041 0.000 0.994 161 T HN 0.027 nan 8.240 nan 0.000 0.489 162 I N 3.828 124.364 120.570 -0.056 0.000 2.529 162 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 162 I C 0.365 176.434 176.117 -0.079 0.000 1.082 162 I CA -0.554 60.706 61.300 -0.066 0.000 1.406 162 I CB 1.079 39.036 38.000 -0.071 0.000 1.405 162 I HN 0.437 nan 8.210 nan 0.000 0.548 163 S N 6.574 122.221 115.700 -0.089 0.000 2.632 163 S HA 0.435 4.904 4.470 -0.000 0.000 0.271 163 S C -1.973 172.525 174.600 -0.170 0.000 1.260 163 S CA -1.092 57.037 58.200 -0.118 0.000 1.010 163 S CB 1.316 64.456 63.200 -0.101 0.000 0.965 163 S HN 0.485 nan 8.310 nan 0.000 0.534 164 P HA -0.076 nan 4.420 nan 0.000 0.215 164 P C 1.346 178.461 177.300 -0.308 0.000 1.153 164 P CA 1.021 63.893 63.100 -0.380 0.000 0.853 164 P CB 0.067 31.300 31.700 -0.779 0.000 0.788 165 E N -0.182 119.862 120.200 -0.261 0.000 2.110 165 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 165 E C 2.083 178.620 176.600 -0.105 0.000 0.988 165 E CA 1.179 57.495 56.400 -0.139 0.000 0.804 165 E CB -0.568 29.090 29.700 -0.070 0.000 0.745 165 E HN 0.466 nan 8.360 nan 0.000 0.458 166 Q N -0.049 119.690 119.800 -0.102 0.000 2.079 166 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 166 Q C 2.140 178.093 176.000 -0.079 0.000 0.974 166 Q CA 1.194 56.951 55.803 -0.077 0.000 0.840 166 Q CB -0.084 28.611 28.738 -0.071 0.000 0.898 166 Q HN 0.211 nan 8.270 nan 0.000 0.430 167 A N 0.780 123.539 122.820 -0.103 0.000 1.969 167 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 167 A C 1.977 179.513 177.584 -0.080 0.000 1.169 167 A CA 0.953 52.929 52.037 -0.101 0.000 0.635 167 A CB -0.495 18.424 19.000 -0.136 0.000 0.810 167 A HN 0.280 nan 8.150 nan 0.000 0.445 168 I N -0.052 120.471 120.570 -0.078 0.000 2.252 168 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 168 I C 1.765 177.875 176.117 -0.011 0.000 1.102 168 I CA 1.296 62.578 61.300 -0.030 0.000 1.385 168 I CB -0.454 37.517 38.000 -0.048 0.000 1.064 168 I HN 0.223 nan 8.210 nan 0.000 0.414 169 D N 0.760 121.143 120.400 -0.028 0.000 2.123 169 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 169 D C 2.377 178.670 176.300 -0.012 0.000 0.992 169 D CA 1.453 55.445 54.000 -0.014 0.000 0.833 169 D CB -0.251 40.535 40.800 -0.023 0.000 0.954 169 D HN 0.216 nan 8.370 nan 0.000 0.455 170 S N 0.509 116.194 115.700 -0.027 0.000 2.368 170 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 170 S C 1.949 176.539 174.600 -0.016 0.000 1.030 170 S CA 0.487 58.672 58.200 -0.026 0.000 0.999 170 S CB -0.034 63.139 63.200 -0.044 0.000 0.844 170 S HN 0.201 nan 8.310 nan 0.000 0.459 171 L N 1.399 122.612 121.223 -0.018 0.000 2.156 171 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 171 L C 2.382 179.255 176.870 0.005 0.000 1.095 171 L CA 1.358 56.192 54.840 -0.011 0.000 0.770 171 L CB -1.108 40.941 42.059 -0.018 0.000 0.914 171 L HN 0.295 nan 8.230 nan 0.000 0.439 172 R N 0.045 120.555 120.500 0.016 0.000 2.105 172 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 172 R C 1.643 177.954 176.300 0.019 0.000 1.135 172 R CA 1.488 57.603 56.100 0.026 0.000 0.967 172 R CB -0.210 30.112 30.300 0.037 0.000 0.861 172 R HN 0.343 nan 8.270 nan 0.000 0.442 173 D N 0.279 120.688 120.400 0.015 0.000 2.310 173 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 173 D C 1.633 177.948 176.300 0.025 0.000 0.965 173 D CA 0.668 54.679 54.000 0.019 0.000 0.879 173 D CB 0.123 40.933 40.800 0.015 0.000 0.921 173 D HN 0.151 nan 8.370 nan 0.000 0.510 174 L N -0.108 121.128 121.223 0.021 0.000 2.286 174 L HA 0.089 4.429 4.340 -0.000 0.000 0.203 174 L C 1.341 178.220 176.870 0.015 0.000 1.068 174 L CA 0.685 55.540 54.840 0.025 0.000 0.811 174 L CB 0.285 42.355 42.059 0.019 0.000 0.989 174 L HN -0.106 nan 8.230 nan 0.000 0.467 175 R N 0.032 120.536 120.500 0.007 0.000 2.335 175 R HA 0.366 4.706 4.340 -0.000 0.000 0.210 175 R C 0.577 176.879 176.300 0.002 0.000 0.892 175 R CA 0.717 56.816 56.100 -0.001 0.000 1.048 175 R CB 0.551 30.844 30.300 -0.011 0.000 1.067 175 R HN 0.378 nan 8.270 nan 0.000 0.524 176 G N 0.183 108.989 108.800 0.010 0.000 2.462 176 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.685 176 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.685 176 G C 0.424 175.334 174.900 0.015 0.000 1.295 176 G CA -0.132 44.974 45.100 0.011 0.000 0.941 176 G HN 0.039 nan 8.290 nan 0.000 0.554 177 S N -1.157 114.553 115.700 0.016 0.000 2.469 177 S HA 0.156 4.626 4.470 -0.000 0.000 0.238 177 S C 2.111 176.722 174.600 0.019 0.000 0.998 177 S CA 1.846 60.062 58.200 0.026 0.000 0.957 177 S CB 0.036 63.250 63.200 0.024 0.000 0.764 177 S HN 2.119 nan 8.310 nan 0.000 0.514 178 G N 0.300 109.101 108.800 0.001 0.000 3.181 178 G HA2 0.494 4.454 3.960 -0.000 0.000 0.219 178 G HA3 0.494 4.454 3.960 -0.000 0.000 0.219 178 G C 1.219 176.106 174.900 -0.021 0.000 1.182 178 G CA 0.223 45.311 45.100 -0.019 0.000 0.791 178 G HN 0.609 nan 8.290 nan 0.000 0.537 179 A N 0.886 123.707 122.820 0.001 0.000 1.881 179 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 179 A C 1.157 178.738 177.584 -0.005 0.000 1.215 179 A CA 0.873 52.913 52.037 0.006 0.000 0.648 179 A CB -0.234 18.786 19.000 0.032 0.000 0.832 179 A HN 0.276 nan 8.150 nan 0.000 0.455 180 I N -0.185 120.386 120.570 0.002 0.000 2.353 180 I HA 0.177 4.347 4.170 -0.000 0.000 0.293 180 I C 0.859 176.870 176.117 -0.176 0.000 0.992 180 I CA -0.180 61.086 61.300 -0.056 0.000 1.268 180 I CB 1.299 39.316 38.000 0.027 0.000 1.387 180 I HN 0.397 nan 8.210 nan 0.000 0.478 181 Q N 3.105 122.817 119.800 -0.148 0.000 2.013 181 Q HA 0.011 4.351 4.340 -0.000 0.000 0.195 181 Q C 0.933 176.823 176.000 -0.185 0.000 0.974 181 Q CA 1.123 56.843 55.803 -0.137 0.000 0.826 181 Q CB 0.034 28.729 28.738 -0.072 0.000 0.895 181 Q HN 0.818 nan 8.270 nan 0.000 0.448 182 T N -2.450 112.002 114.554 -0.170 0.000 2.950 182 T HA 0.445 4.795 4.350 -0.000 0.000 0.288 182 T C 1.292 175.879 174.700 -0.188 0.000 1.035 182 T CA -0.686 61.323 62.100 -0.151 0.000 1.028 182 T CB 0.964 69.788 68.868 -0.073 0.000 1.109 182 T HN 0.071 nan 8.240 nan 0.000 0.514 183 I N 0.857 121.355 120.570 -0.119 0.000 2.756 183 I HA -0.026 4.144 4.170 -0.000 0.000 0.262 183 I C 2.602 178.744 176.117 0.040 0.000 1.225 183 I CA 0.916 62.193 61.300 -0.039 0.000 1.472 183 I CB -0.314 37.690 38.000 0.007 0.000 1.094 183 I HN 0.794 nan 8.210 nan 0.000 0.454 184 K N 1.376 121.784 120.400 0.014 0.000 2.057 184 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 184 K C 2.044 178.701 176.600 0.096 0.000 1.049 184 K CA 1.434 57.747 56.287 0.042 0.000 0.931 184 K CB 0.034 32.537 32.500 0.005 0.000 0.714 184 K HN 0.370 nan 8.250 nan 0.000 0.440 185 Q N -0.605 119.237 119.800 0.070 0.000 2.079 185 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 185 Q C 2.047 178.213 176.000 0.276 0.000 0.974 185 Q CA 1.706 57.590 55.803 0.135 0.000 0.840 185 Q CB -0.267 28.496 28.738 0.043 0.000 0.898 185 Q HN 0.476 nan 8.270 nan 0.000 0.430 186 Y N 1.464 121.816 120.300 0.087 0.000 2.165 186 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 186 Y C 2.018 178.013 175.900 0.158 0.000 1.155 186 Y CA 0.869 59.034 58.100 0.108 0.000 1.164 186 Y CB -0.046 38.434 38.460 0.032 0.000 0.978 186 Y HN 0.323 nan 8.280 nan 0.000 0.513 187 N N -0.780 118.091 118.700 0.285 0.000 2.104 187 N HA -0.267 4.473 4.740 -0.000 0.000 0.190 187 N C 1.630 177.310 175.510 0.283 0.000 1.024 187 N CA 1.128 54.303 53.050 0.208 0.000 0.853 187 N CB -0.427 38.148 38.487 0.146 0.000 1.008 187 N HN 0.251 nan 8.380 nan 0.000 0.424 188 Y N 1.970 122.356 120.300 0.144 0.000 2.145 188 Y HA -0.126 4.423 4.550 -0.000 0.000 0.286 188 Y C 2.143 178.153 175.900 0.184 0.000 1.145 188 Y CA 0.992 59.178 58.100 0.143 0.000 1.148 188 Y CB -0.528 37.997 38.460 0.109 0.000 0.981 188 Y HN 0.003 nan 8.280 nan 0.000 0.507 189 L N 0.004 121.312 121.223 0.143 0.000 2.013 189 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 189 L C 0.417 177.272 176.870 -0.025 0.000 1.073 189 L CA 1.709 56.534 54.840 -0.025 0.000 0.753 189 L CB -1.871 40.193 42.059 0.009 0.000 0.890 189 L HN 0.258 nan 8.230 nan 0.000 0.432 190 H N 0.231 119.303 119.070 0.002 0.000 2.944 190 H HA 0.222 4.778 4.556 -0.000 0.000 0.278 190 H C 1.000 176.339 175.328 0.019 0.000 1.083 190 H CA 0.626 56.672 56.048 -0.003 0.000 1.479 190 H CB 0.206 29.962 29.762 -0.010 0.000 1.486 190 H HN 0.270 nan 8.280 nan 0.000 0.493 191 E N 1.693 121.936 120.200 0.071 0.000 4.377 191 E HA -0.287 4.062 4.350 -0.000 0.000 0.393 191 E C 0.189 176.773 176.600 -0.028 0.000 0.583 191 E CA 0.551 56.971 56.400 0.034 0.000 1.506 191 E CB -2.093 27.648 29.700 0.068 0.000 1.881 191 E HN 0.497 nan 8.360 nan 0.000 0.344 192 F N 2.299 122.114 119.950 -0.226 0.000 2.202 192 F HA 0.031 4.558 4.527 -0.000 0.000 0.301 192 F C 2.191 177.862 175.800 -0.215 0.000 1.082 192 F CA 1.935 59.704 58.000 -0.385 0.000 1.313 192 F CB -0.046 38.612 39.000 -0.570 0.000 1.024 192 F HN -0.017 nan 8.300 nan 0.000 0.495 193 R N 0.607 121.024 120.500 -0.139 0.000 2.075 193 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 193 R C 1.876 178.030 176.300 -0.243 0.000 1.126 193 R CA 1.589 57.574 56.100 -0.192 0.000 0.963 193 R CB -0.787 29.497 30.300 -0.028 0.000 0.858 193 R HN 0.413 nan 8.270 nan 0.000 0.435 194 D N 0.419 120.720 120.400 -0.166 0.000 2.103 194 D HA -0.114 4.525 4.640 -0.000 0.000 0.199 194 D C 1.822 178.016 176.300 -0.176 0.000 0.978 194 D CA 1.066 54.986 54.000 -0.134 0.000 0.829 194 D CB 0.036 40.795 40.800 -0.068 0.000 0.981 194 D HN 0.074 nan 8.370 nan 0.000 0.464 195 K N 0.563 120.846 120.400 -0.196 0.000 2.057 195 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 195 K C 2.016 178.434 176.600 -0.304 0.000 1.049 195 K CA 0.348 56.530 56.287 -0.176 0.000 0.931 195 K CB -0.110 32.342 32.500 -0.080 0.000 0.714 195 K HN 0.013 nan 8.250 nan 0.000 0.440 196 L N 0.483 121.398 121.223 -0.514 0.000 2.093 196 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 196 L C 2.059 178.551 176.870 -0.630 0.000 1.085 196 L CA 1.930 56.397 54.840 -0.622 0.000 0.755 196 L CB -1.096 40.485 42.059 -0.798 0.000 0.904 196 L HN 0.220 nan 8.230 nan 0.000 0.435 197 A N 0.360 122.941 122.820 -0.398 0.000 1.940 197 A HA -0.095 4.224 4.320 -0.000 0.000 0.219 197 A C 1.607 179.054 177.584 -0.229 0.000 1.176 197 A CA 1.076 52.954 52.037 -0.265 0.000 0.631 197 A CB -0.866 18.039 19.000 -0.158 0.000 0.814 197 A HN 0.502 nan 8.150 nan 0.000 0.446 198 A N 0.561 123.252 122.820 -0.215 0.000 2.901 198 A HA 0.254 4.573 4.320 -0.000 0.000 0.289 198 A C -0.123 177.435 177.584 -0.043 0.000 1.779 198 A CA 0.239 52.215 52.037 -0.101 0.000 1.352 198 A CB -1.167 17.788 19.000 -0.075 0.000 1.008 198 A HN 0.651 nan 8.150 nan 0.000 0.596 199 H N 2.125 121.182 119.070 -0.022 0.000 2.800 199 H HA 0.421 4.977 4.556 -0.000 0.000 0.322 199 H C -0.532 174.792 175.328 -0.005 0.000 0.979 199 H CA -1.140 54.902 56.048 -0.011 0.000 1.277 199 H CB 1.050 30.805 29.762 -0.011 0.000 1.484 199 H HN 0.410 nan 8.280 nan 0.000 0.512 200 L N 0.000 121.296 121.223 0.121 0.000 2.949 200 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 200 L CA 0.000 54.872 54.840 0.053 0.000 0.813 200 L CB 0.000 42.085 42.059 0.043 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502