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 1e7p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGRMLTIRVF KYDPQSAVSK PHFQEYKIEE APSMTIFIVL NMIRETYDPD DATA SEQUENCE LNFDFVCRAG ICGSCGMMIN GRPSLACRTL TKDFEDGVIT LLPLPAFKLI DATA SEQUENCE KDLSVDTGNW FNGMSQRVES WIHAQKEHDI SKLEERIEPE VAQEVFELDR DATA SEQUENCE CIECGCCIAA CGTKIMREDF VGAAGLNRVV RFMIDPHDER TDEDYYELIG DATA SEQUENCE DDDGVFGCMT LLACHDVCPK NLPLQSKIAY LRRKMVSVN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 G N 3.490 112.299 108.800 0.014 0.000 2.255 2 G HA2 -0.189 3.764 3.960 -0.012 0.000 0.196 2 G HA3 -0.189 3.764 3.960 -0.012 0.000 0.196 2 G C -0.098 174.812 174.900 0.018 0.000 0.998 2 G CA 0.111 45.221 45.100 0.015 0.000 0.656 2 G HN 0.779 nan 8.290 nan 0.000 0.490 3 R N -0.250 120.261 120.500 0.019 0.000 2.641 3 R HA 0.755 5.088 4.340 -0.012 0.000 0.269 3 R C 0.331 176.645 176.300 0.023 0.000 1.074 3 R CA -0.476 55.637 56.100 0.022 0.000 1.133 3 R CB 0.532 30.847 30.300 0.024 0.000 1.029 3 R HN 0.100 nan 8.270 nan 0.000 0.488 4 M N 2.478 122.093 119.600 0.024 0.000 2.235 4 M HA 0.338 4.811 4.480 -0.012 0.000 0.351 4 M C -1.243 175.070 176.300 0.022 0.000 1.178 4 M CA -0.684 54.631 55.300 0.025 0.000 1.143 4 M CB 1.021 33.638 32.600 0.029 0.000 1.530 4 M HN 0.623 nan 8.290 nan 0.000 0.461 5 L N 2.799 124.031 121.223 0.015 0.000 2.362 5 L HA 0.608 4.941 4.340 -0.012 0.000 0.271 5 L C -0.479 176.393 176.870 0.002 0.000 1.002 5 L CA -0.699 54.144 54.840 0.005 0.000 0.818 5 L CB 2.298 44.352 42.059 -0.009 0.000 1.298 5 L HN 0.605 nan 8.230 nan 0.000 0.420 6 T N 3.449 118.002 114.554 -0.000 0.000 2.770 6 T HA 0.513 4.856 4.350 -0.012 0.000 0.297 6 T C -0.241 174.458 174.700 -0.003 0.000 0.997 6 T CA -0.366 61.737 62.100 0.004 0.000 0.949 6 T CB 0.924 69.795 68.868 0.006 0.000 0.941 6 T HN 0.136 nan 8.240 nan 0.000 0.457 7 I N 4.129 124.712 120.570 0.021 0.000 2.330 7 I HA 0.300 4.463 4.170 -0.012 0.000 0.286 7 I C 0.556 176.730 176.117 0.096 0.000 1.025 7 I CA -0.762 60.563 61.300 0.043 0.000 1.197 7 I CB 0.635 38.673 38.000 0.064 0.000 1.358 7 I HN 0.445 nan 8.210 nan 0.000 0.467 8 R N 5.120 125.677 120.500 0.095 0.000 2.221 8 R HA 0.639 4.972 4.340 -0.012 0.000 0.327 8 R C -0.704 175.720 176.300 0.208 0.000 1.033 8 R CA -0.571 55.644 56.100 0.191 0.000 0.887 8 R CB 1.727 32.173 30.300 0.243 0.000 1.057 8 R HN 0.277 nan 8.270 nan 0.000 0.455 9 V N 4.163 124.183 119.914 0.177 0.000 2.769 9 V HA 0.343 4.456 4.120 -0.012 0.000 0.312 9 V C -0.441 175.547 176.094 -0.175 0.000 1.061 9 V CA -0.969 61.377 62.300 0.077 0.000 0.931 9 V CB 1.865 33.811 31.823 0.205 0.000 1.010 9 V HN 0.560 nan 8.190 nan 0.000 0.433 10 F N 3.973 123.678 119.950 -0.408 0.000 2.375 10 F HA 0.640 5.162 4.527 -0.008 0.000 0.333 10 F C 0.124 175.718 175.800 -0.344 0.000 1.104 10 F CA 0.005 57.636 58.000 -0.615 0.000 1.149 10 F CB 0.642 39.369 39.000 -0.454 0.000 1.190 10 F HN 0.392 nan 8.300 nan 0.000 0.533 11 K N 4.987 124.655 120.400 -1.221 0.000 2.543 11 K HA 0.422 4.735 4.320 -0.012 0.000 0.255 11 K C -2.210 173.887 176.600 -0.838 0.000 0.934 11 K CA -0.934 54.854 56.287 -0.832 0.000 0.810 11 K CB 2.643 34.740 32.500 -0.671 0.000 1.315 11 K HN 0.642 nan 8.250 nan 0.000 0.433 12 Y N 1.406 121.389 120.300 -0.529 0.000 2.458 12 Y HA 0.129 4.670 4.550 -0.014 0.000 0.330 12 Y C -2.377 173.470 175.900 -0.089 0.000 1.292 12 Y CA -1.157 56.776 58.100 -0.278 0.000 1.262 12 Y CB 1.289 39.568 38.460 -0.301 0.000 1.324 12 Y HN 0.640 nan 8.280 nan 0.000 0.468 13 D N 8.676 128.805 120.400 -0.451 0.000 2.446 13 D HA 0.345 4.978 4.640 -0.012 0.000 0.251 13 D C -2.028 173.882 176.300 -0.650 0.000 1.137 13 D CA -2.068 51.683 54.000 -0.416 0.000 0.890 13 D CB 2.217 42.908 40.800 -0.181 0.000 1.071 13 D HN 0.421 nan 8.370 nan 0.000 0.528 14 P HA -0.188 nan 4.420 nan 0.000 0.221 14 P C 0.625 177.785 177.300 -0.234 0.000 1.141 14 P CA 1.137 63.921 63.100 -0.526 0.000 0.794 14 P CB 0.425 31.975 31.700 -0.251 0.000 0.764 15 Q N -1.108 118.584 119.800 -0.180 0.000 2.319 15 Q HA 0.155 4.488 4.340 -0.012 0.000 0.202 15 Q C 0.711 176.668 176.000 -0.072 0.000 0.896 15 Q CA -0.012 55.736 55.803 -0.093 0.000 0.942 15 Q CB 0.402 29.100 28.738 -0.067 0.000 1.083 15 Q HN 0.019 nan 8.270 nan 0.000 0.510 16 S N 0.050 115.695 115.700 -0.092 0.000 2.448 16 S HA 0.491 4.954 4.470 -0.012 0.000 0.320 16 S C 0.759 175.344 174.600 -0.025 0.000 1.071 16 S CA -0.378 57.793 58.200 -0.048 0.000 1.113 16 S CB 1.039 64.213 63.200 -0.043 0.000 0.972 16 S HN 0.349 nan 8.310 nan 0.000 0.465 17 A N 3.987 126.805 122.820 -0.003 0.000 2.186 17 A HA -0.038 4.275 4.320 -0.012 0.000 0.219 17 A C 1.788 179.395 177.584 0.037 0.000 1.159 17 A CA 1.689 53.738 52.037 0.021 0.000 0.680 17 A CB -0.593 18.418 19.000 0.018 0.000 0.787 17 A HN 1.426 nan 8.150 nan 0.000 0.467 18 V N -3.668 116.264 119.914 0.029 0.000 3.647 18 V HA 0.223 4.336 4.120 -0.012 0.000 0.279 18 V C 0.577 176.706 176.094 0.057 0.000 1.314 18 V CA 0.329 62.651 62.300 0.036 0.000 1.125 18 V CB -0.396 31.440 31.823 0.021 0.000 0.907 18 V HN 0.229 nan 8.190 nan 0.000 0.434 19 S N 1.553 117.299 115.700 0.077 0.000 2.545 19 S HA 0.595 5.058 4.470 -0.012 0.000 0.275 19 S C -0.300 174.459 174.600 0.264 0.000 1.299 19 S CA -0.277 58.007 58.200 0.139 0.000 1.048 19 S CB 1.012 64.258 63.200 0.076 0.000 0.938 19 S HN 0.628 nan 8.310 nan 0.000 0.496 20 K N 2.539 123.107 120.400 0.279 0.000 2.397 20 K HA 0.411 4.724 4.320 -0.012 0.000 0.253 20 K C -3.002 173.747 176.600 0.248 0.000 0.932 20 K CA -2.172 54.254 56.287 0.232 0.000 0.795 20 K CB 1.455 34.019 32.500 0.106 0.000 1.159 20 K HN 0.199 nan 8.250 nan 0.000 0.424 21 P HA -0.126 nan 4.420 nan 0.000 0.250 21 P C -1.065 176.225 177.300 -0.016 0.000 1.161 21 P CA 0.764 63.728 63.100 -0.226 0.000 0.863 21 P CB 0.053 31.563 31.700 -0.315 0.000 0.827 22 H N 1.630 120.580 119.070 -0.201 0.000 2.959 22 H HA 0.505 5.055 4.556 -0.011 0.000 0.296 22 H C -1.182 174.116 175.328 -0.049 0.000 1.421 22 H CA -0.824 55.217 56.048 -0.013 0.000 1.206 22 H CB 0.522 30.287 29.762 0.005 0.000 1.891 22 H HN 0.060 nan 8.280 nan 0.000 0.573 23 F N -0.560 119.404 119.950 0.022 0.000 2.572 23 F HA 0.471 4.990 4.527 -0.013 0.000 0.342 23 F C -0.138 175.667 175.800 0.009 0.000 1.064 23 F CA -0.642 57.340 58.000 -0.031 0.000 1.008 23 F CB 2.037 41.046 39.000 0.015 0.000 1.303 23 F HN 0.497 nan 8.300 nan 0.000 0.492 24 Q N 1.018 120.887 119.800 0.115 0.000 2.263 24 Q HA 0.295 4.628 4.340 -0.012 0.000 0.262 24 Q C -1.709 174.130 176.000 -0.268 0.000 0.984 24 Q CA -0.384 55.353 55.803 -0.110 0.000 0.813 24 Q CB 1.698 30.311 28.738 -0.208 0.000 1.299 24 Q HN 0.599 nan 8.270 nan 0.000 0.428 25 E N 2.849 122.881 120.200 -0.280 0.000 2.197 25 E HA 0.384 4.727 4.350 -0.012 0.000 0.281 25 E C -1.046 175.320 176.600 -0.390 0.000 0.995 25 E CA -0.502 55.765 56.400 -0.223 0.000 0.808 25 E CB 1.239 30.895 29.700 -0.073 0.000 1.093 25 E HN 0.507 nan 8.360 nan 0.000 0.394 26 Y N 0.988 121.278 120.300 -0.017 0.000 2.524 26 Y HA 0.368 4.910 4.550 -0.013 0.000 0.344 26 Y C 0.077 175.907 175.900 -0.116 0.000 1.012 26 Y CA -1.066 56.975 58.100 -0.098 0.000 1.068 26 Y CB 1.740 40.054 38.460 -0.243 0.000 1.249 26 Y HN 0.122 nan 8.280 nan 0.000 0.468 27 K N 4.034 124.460 120.400 0.043 0.000 2.507 27 K HA 0.452 4.765 4.320 -0.012 0.000 0.253 27 K C -1.441 175.153 176.600 -0.010 0.000 0.969 27 K CA -0.469 55.840 56.287 0.036 0.000 0.908 27 K CB 1.539 34.098 32.500 0.099 0.000 1.127 27 K HN 0.456 nan 8.250 nan 0.000 0.437 28 I N 1.711 122.244 120.570 -0.062 0.000 2.412 28 I HA 0.238 4.401 4.170 -0.012 0.000 0.296 28 I C 0.539 176.653 176.117 -0.005 0.000 0.987 28 I CA -0.695 60.568 61.300 -0.061 0.000 1.180 28 I CB 1.607 39.528 38.000 -0.131 0.000 1.340 28 I HN 0.593 nan 8.210 nan 0.000 0.455 29 E N 4.742 124.955 120.200 0.021 0.000 2.289 29 E HA 0.102 4.445 4.350 -0.012 0.000 0.278 29 E C -0.122 176.481 176.600 0.006 0.000 1.032 29 E CA -0.378 56.035 56.400 0.022 0.000 0.854 29 E CB 1.142 30.861 29.700 0.032 0.000 1.046 29 E HN 0.620 nan 8.360 nan 0.000 0.409 30 E N 2.316 122.521 120.200 0.008 0.000 2.422 30 E HA 0.246 4.589 4.350 -0.012 0.000 0.260 30 E C -1.196 175.406 176.600 0.004 0.000 1.108 30 E CA 0.001 56.405 56.400 0.006 0.000 0.943 30 E CB 0.766 30.477 29.700 0.018 0.000 0.961 30 E HN 0.507 nan 8.360 nan 0.000 0.443 31 A N 3.546 126.366 122.820 -0.001 0.000 2.485 31 A HA 0.659 4.972 4.320 -0.012 0.000 0.292 31 A C -2.602 174.983 177.584 0.002 0.000 1.147 31 A CA -1.483 50.551 52.037 -0.004 0.000 0.750 31 A CB 1.638 20.628 19.000 -0.017 0.000 1.331 31 A HN 0.608 nan 8.150 nan 0.000 0.419 32 P HA 0.289 nan 4.420 nan 0.000 0.279 32 P C -0.250 177.054 177.300 0.005 0.000 1.252 32 P CA 0.205 63.309 63.100 0.006 0.000 0.811 32 P CB 1.127 32.830 31.700 0.005 0.000 1.035 33 S N -0.384 115.323 115.700 0.012 0.000 3.447 33 S HA -0.204 4.259 4.470 -0.012 0.000 0.371 33 S C 0.251 174.858 174.600 0.011 0.000 0.951 33 S CA 0.542 58.752 58.200 0.016 0.000 1.269 33 S CB -1.636 61.572 63.200 0.014 0.000 0.919 33 S HN 0.634 nan 8.310 nan 0.000 0.516 34 M N 3.009 122.617 119.600 0.014 0.000 2.066 34 M HA 0.301 4.774 4.480 -0.012 0.000 0.340 34 M C 0.389 176.705 176.300 0.026 0.000 1.053 34 M CA -0.362 54.938 55.300 -0.000 0.000 0.983 34 M CB 0.885 33.480 32.600 -0.010 0.000 1.520 34 M HN 0.434 nan 8.290 nan 0.000 0.428 35 T N 1.297 115.868 114.554 0.029 0.000 2.922 35 T HA 0.314 4.657 4.350 -0.012 0.000 0.285 35 T C 1.038 175.776 174.700 0.063 0.000 1.005 35 T CA -0.848 61.300 62.100 0.081 0.000 1.061 35 T CB 1.217 70.164 68.868 0.132 0.000 1.007 35 T HN 0.630 nan 8.240 nan 0.000 0.502 36 I N 1.481 122.114 120.570 0.105 0.000 2.502 36 I HA -0.063 4.100 4.170 -0.012 0.000 0.258 36 I C 1.762 177.925 176.117 0.078 0.000 1.172 36 I CA 0.761 62.105 61.300 0.074 0.000 1.430 36 I CB -1.055 37.009 38.000 0.106 0.000 1.086 36 I HN 0.785 nan 8.210 nan 0.000 0.440 37 F N 1.040 120.943 119.950 -0.079 0.000 2.126 37 F HA -0.228 4.293 4.527 -0.011 0.000 0.299 37 F C 2.205 177.754 175.800 -0.418 0.000 1.096 37 F CA 1.609 59.340 58.000 -0.449 0.000 1.255 37 F CB -0.687 38.053 39.000 -0.433 0.000 0.997 37 F HN 0.056 nan 8.300 nan 0.000 0.479 38 I N -0.605 119.692 120.570 -0.455 0.000 2.110 38 I HA -0.283 3.880 4.170 -0.012 0.000 0.236 38 I C 2.367 178.287 176.117 -0.328 0.000 1.068 38 I CA 1.379 62.380 61.300 -0.498 0.000 1.333 38 I CB -0.992 36.825 38.000 -0.304 0.000 1.054 38 I HN -0.063 nan 8.210 nan 0.000 0.402 39 V N 1.270 121.055 119.914 -0.216 0.000 2.233 39 V HA -0.355 3.758 4.120 -0.012 0.000 0.252 39 V C 2.460 178.403 176.094 -0.252 0.000 1.063 39 V CA 2.196 64.380 62.300 -0.194 0.000 1.032 39 V CB -0.730 31.009 31.823 -0.139 0.000 0.645 39 V HN 0.416 nan 8.190 nan 0.000 0.446 40 L N -0.017 121.046 121.223 -0.266 0.000 2.187 40 L HA -0.200 4.133 4.340 -0.012 0.000 0.213 40 L C 2.469 179.088 176.870 -0.418 0.000 1.100 40 L CA 1.497 56.106 54.840 -0.384 0.000 0.765 40 L CB -0.394 41.408 42.059 -0.429 0.000 0.904 40 L HN 0.469 nan 8.230 nan 0.000 0.437 41 N N -0.324 118.178 118.700 -0.329 0.000 2.173 41 N HA -0.130 4.603 4.740 -0.012 0.000 0.184 41 N C 1.907 177.353 175.510 -0.106 0.000 1.025 41 N CA 1.158 54.110 53.050 -0.163 0.000 0.852 41 N CB 0.014 38.331 38.487 -0.284 0.000 0.998 41 N HN 0.285 nan 8.380 nan 0.000 0.427 42 M N 0.786 120.291 119.600 -0.158 0.000 2.082 42 M HA -0.181 4.292 4.480 -0.012 0.000 0.258 42 M C 2.109 178.377 176.300 -0.053 0.000 1.069 42 M CA 1.425 56.675 55.300 -0.084 0.000 1.102 42 M CB -0.365 32.179 32.600 -0.095 0.000 1.336 42 M HN 0.123 nan 8.290 nan 0.000 0.404 43 I N -0.665 119.782 120.570 -0.206 0.000 2.236 43 I HA -0.377 3.786 4.170 -0.012 0.000 0.249 43 I C 2.663 178.720 176.117 -0.100 0.000 1.102 43 I CA 1.472 62.580 61.300 -0.320 0.000 1.365 43 I CB -0.532 37.092 38.000 -0.626 0.000 1.051 43 I HN 0.370 nan 8.210 nan 0.000 0.420 44 R N 1.086 121.586 120.500 0.001 0.000 2.048 44 R HA -0.108 4.225 4.340 -0.012 0.000 0.224 44 R C 2.194 178.545 176.300 0.085 0.000 1.163 44 R CA 1.183 57.346 56.100 0.104 0.000 0.956 44 R CB -0.136 30.313 30.300 0.248 0.000 0.849 44 R HN 0.289 nan 8.270 nan 0.000 0.435 45 E N -0.180 120.061 120.200 0.069 0.000 2.097 45 E HA -0.210 4.133 4.350 -0.012 0.000 0.196 45 E C 1.795 178.428 176.600 0.056 0.000 1.000 45 E CA 2.030 58.461 56.400 0.051 0.000 0.804 45 E CB -0.038 29.678 29.700 0.026 0.000 0.740 45 E HN 0.600 nan 8.360 nan 0.000 0.454 46 T N -1.661 112.946 114.554 0.090 0.000 3.608 46 T HA -0.045 4.298 4.350 -0.012 0.000 0.213 46 T C 1.776 176.549 174.700 0.123 0.000 0.897 46 T CA 0.035 62.193 62.100 0.097 0.000 1.533 46 T CB -0.885 68.066 68.868 0.138 0.000 1.504 46 T HN -0.044 nan 8.240 nan 0.000 0.446 47 Y N 2.885 123.185 120.300 0.000 0.000 1.978 47 Y HA 0.097 4.641 4.550 -0.011 0.000 0.247 47 Y C 1.248 177.189 175.900 0.067 0.000 1.102 47 Y CA 1.881 60.006 58.100 0.043 0.000 1.069 47 Y CB -0.629 37.864 38.460 0.055 0.000 0.954 47 Y HN 0.471 nan 8.280 nan 0.000 0.488 48 D N -0.184 120.362 120.400 0.242 0.000 2.471 48 D HA 0.234 4.867 4.640 -0.012 0.000 0.245 48 D C -2.562 173.809 176.300 0.117 0.000 1.116 48 D CA -2.662 51.452 54.000 0.190 0.000 0.853 48 D CB 1.690 42.678 40.800 0.314 0.000 1.123 48 D HN -0.037 nan 8.370 nan 0.000 0.540 49 P HA 0.146 nan 4.420 nan 0.000 0.254 49 P C 0.088 177.429 177.300 0.067 0.000 1.494 49 P CA 0.063 63.210 63.100 0.079 0.000 0.961 49 P CB 0.521 32.256 31.700 0.058 0.000 1.493 50 D N -0.554 119.900 120.400 0.089 0.000 2.327 50 D HA -0.029 4.604 4.640 -0.012 0.000 0.205 50 D C 0.632 176.979 176.300 0.079 0.000 0.989 50 D CA -0.066 53.979 54.000 0.075 0.000 0.873 50 D CB -0.316 40.539 40.800 0.092 0.000 0.955 50 D HN -0.064 nan 8.370 nan 0.000 0.515 51 L N 1.787 123.086 121.223 0.127 0.000 2.534 51 L HA 0.189 4.522 4.340 -0.012 0.000 0.271 51 L C -0.655 176.301 176.870 0.144 0.000 1.178 51 L CA 0.424 55.375 54.840 0.184 0.000 0.907 51 L CB 0.145 42.359 42.059 0.258 0.000 1.164 51 L HN -0.021 nan 8.230 nan 0.000 0.482 52 N N 5.071 123.835 118.700 0.107 0.000 2.456 52 N HA 0.739 5.472 4.740 -0.012 0.000 0.288 52 N C -1.301 174.282 175.510 0.121 0.000 1.059 52 N CA -0.082 52.949 53.050 -0.032 0.000 0.946 52 N CB 0.999 39.476 38.487 -0.016 0.000 1.150 52 N HN 0.415 nan 8.380 nan 0.000 0.479 53 F N -1.757 118.224 119.950 0.052 0.000 2.725 53 F HA 0.395 4.915 4.527 -0.013 0.000 0.311 53 F C -1.856 173.951 175.800 0.011 0.000 1.121 53 F CA -1.188 56.827 58.000 0.025 0.000 0.978 53 F CB 1.203 40.254 39.000 0.084 0.000 1.274 53 F HN 0.180 nan 8.300 nan 0.000 0.440 54 D N 2.699 123.143 120.400 0.073 0.000 2.349 54 D HA 0.456 5.089 4.640 -0.012 0.000 0.232 54 D C -1.370 174.824 176.300 -0.177 0.000 1.071 54 D CA 0.151 54.133 54.000 -0.028 0.000 0.832 54 D CB 2.045 42.801 40.800 -0.073 0.000 1.086 54 D HN 0.347 nan 8.370 nan 0.000 0.504 55 F N 0.984 120.985 119.950 0.084 0.000 2.563 55 F HA 0.291 4.813 4.527 -0.009 0.000 0.316 55 F C 0.884 176.642 175.800 -0.070 0.000 1.076 55 F CA -0.636 57.349 58.000 -0.025 0.000 0.921 55 F CB 2.095 41.054 39.000 -0.068 0.000 1.209 55 F HN 0.080 nan 8.300 nan 0.000 0.462 56 V N -0.372 119.591 119.914 0.080 0.000 4.178 56 V HA -0.115 3.998 4.120 -0.012 0.000 0.173 56 V C 1.512 177.600 176.094 -0.011 0.000 1.265 56 V CA 0.646 62.961 62.300 0.025 0.000 1.269 56 V CB 0.356 32.181 31.823 0.004 0.000 1.466 56 V HN 0.957 nan 8.190 nan 0.000 0.573 57 C N 1.051 120.338 119.300 -0.021 0.000 2.485 57 C HA 0.272 4.725 4.460 -0.012 0.000 0.278 57 C C 2.122 177.077 174.990 -0.058 0.000 1.356 57 C CA 0.800 59.803 59.018 -0.025 0.000 1.747 57 C CB -0.529 27.204 27.740 -0.012 0.000 2.001 57 C HN 0.818 nan 8.230 nan 0.000 0.501 58 R N 0.326 120.762 120.500 -0.107 0.000 3.977 58 R HA -0.260 4.073 4.340 -0.012 0.000 0.428 58 R C 1.027 177.308 176.300 -0.033 0.000 1.079 58 R CA 1.482 57.464 56.100 -0.196 0.000 1.269 58 R CB -1.860 28.241 30.300 -0.332 0.000 1.856 58 R HN 0.789 nan 8.270 nan 0.000 0.551 59 A N 0.025 122.842 122.820 -0.005 0.000 2.115 59 A HA 0.467 4.780 4.320 -0.012 0.000 0.211 59 A C 1.501 179.100 177.584 0.026 0.000 1.169 59 A CA 1.424 53.474 52.037 0.022 0.000 0.787 59 A CB 0.435 19.447 19.000 0.020 0.000 0.858 59 A HN 1.364 nan 8.150 nan 0.000 0.474 60 G N -0.544 108.266 108.800 0.018 0.000 2.135 60 G HA2 -0.142 3.811 3.960 -0.012 0.000 0.183 60 G HA3 -0.142 3.811 3.960 -0.012 0.000 0.183 60 G C 0.287 175.193 174.900 0.010 0.000 1.004 60 G CA 0.325 45.437 45.100 0.020 0.000 0.677 60 G HN 1.029 nan 8.290 nan 0.000 0.512 61 I N -2.078 118.493 120.570 0.002 0.000 4.338 61 I HA 0.281 4.444 4.170 -0.012 0.000 0.329 61 I C 2.069 178.176 176.117 -0.017 0.000 1.378 61 I CA 0.043 61.340 61.300 -0.005 0.000 1.170 61 I CB -0.603 37.398 38.000 0.003 0.000 1.206 61 I HN 0.452 nan 8.210 nan 0.000 0.432 62 C N 0.093 119.383 119.300 -0.018 0.000 2.551 62 C HA 0.728 5.181 4.460 -0.012 0.000 0.277 62 C C 2.100 177.071 174.990 -0.032 0.000 1.349 62 C CA 0.225 59.228 59.018 -0.024 0.000 1.750 62 C CB -0.409 27.319 27.740 -0.020 0.000 2.058 62 C HN 0.841 nan 8.230 nan 0.000 0.518 63 G N 0.833 109.615 108.800 -0.029 0.000 2.179 63 G HA2 -0.332 3.621 3.960 -0.012 0.000 0.260 63 G HA3 -0.332 3.621 3.960 -0.012 0.000 0.260 63 G C 0.964 175.845 174.900 -0.032 0.000 0.977 63 G CA 0.961 46.046 45.100 -0.026 0.000 0.641 63 G HN 0.658 nan 8.290 nan 0.000 0.533 64 S N -0.144 115.523 115.700 -0.054 0.000 2.406 64 S HA -0.104 4.359 4.470 -0.012 0.000 0.211 64 S C 2.401 176.913 174.600 -0.146 0.000 1.045 64 S CA 1.810 59.958 58.200 -0.087 0.000 1.058 64 S CB -0.899 62.247 63.200 -0.089 0.000 1.044 64 S HN 1.733 nan 8.310 nan 0.000 0.413 65 C N 3.317 122.465 119.300 -0.253 0.000 3.534 65 C HA 0.472 4.925 4.460 -0.012 0.000 0.438 65 C C 0.794 175.658 174.990 -0.210 0.000 1.180 65 C CA -1.049 57.723 59.018 -0.411 0.000 1.177 65 C CB -2.530 24.807 27.740 -0.672 0.000 1.859 65 C HN 0.460 nan 8.230 nan 0.000 0.618 66 G N 4.573 113.292 108.800 -0.134 0.000 2.417 66 G HA2 0.740 4.693 3.960 -0.012 0.000 0.320 66 G HA3 0.740 4.693 3.960 -0.012 0.000 0.320 66 G C -0.751 174.125 174.900 -0.040 0.000 1.204 66 G CA -0.660 44.408 45.100 -0.053 0.000 0.923 66 G HN 1.020 nan 8.290 nan 0.000 0.466 67 M N 1.125 120.714 119.600 -0.018 0.000 2.773 67 M HA 0.523 4.996 4.480 -0.012 0.000 0.270 67 M C -1.016 175.285 176.300 0.002 0.000 1.238 67 M CA -1.131 54.161 55.300 -0.014 0.000 0.832 67 M CB 1.921 34.504 32.600 -0.029 0.000 1.672 67 M HN 0.166 nan 8.290 nan 0.000 0.480 68 M N 2.920 122.512 119.600 -0.013 0.000 2.685 68 M HA 0.352 4.825 4.480 -0.012 0.000 0.316 68 M C -0.876 175.433 176.300 0.015 0.000 1.523 68 M CA 0.311 55.609 55.300 -0.003 0.000 1.472 68 M CB -1.341 31.238 32.600 -0.034 0.000 1.525 68 M HN 0.551 nan 8.290 nan 0.000 0.471 69 I N 4.082 124.680 120.570 0.045 0.000 2.287 69 I HA 0.114 4.277 4.170 -0.012 0.000 0.290 69 I C 0.248 176.430 176.117 0.107 0.000 1.069 69 I CA -0.421 60.912 61.300 0.055 0.000 1.237 69 I CB 0.067 38.133 38.000 0.110 0.000 1.418 69 I HN 0.617 nan 8.210 nan 0.000 0.481 70 N N 5.352 124.087 118.700 0.058 0.000 2.727 70 N HA -0.187 4.546 4.740 -0.012 0.000 0.251 70 N C 0.860 176.435 175.510 0.107 0.000 1.040 70 N CA 1.258 54.369 53.050 0.102 0.000 0.712 70 N CB -0.849 37.774 38.487 0.226 0.000 0.912 70 N HN 1.064 nan 8.380 nan 0.000 0.545 71 G N -1.184 107.658 108.800 0.070 0.000 2.184 71 G HA2 -0.357 3.596 3.960 -0.012 0.000 0.264 71 G HA3 -0.357 3.596 3.960 -0.012 0.000 0.264 71 G C 0.054 174.981 174.900 0.044 0.000 0.975 71 G CA 0.609 45.739 45.100 0.050 0.000 0.642 71 G HN 0.551 nan 8.290 nan 0.000 0.536 72 R N 0.757 121.294 120.500 0.061 0.000 2.502 72 R HA 0.376 4.709 4.340 -0.012 0.000 0.300 72 R C -2.740 173.590 176.300 0.050 0.000 0.984 72 R CA -1.863 54.268 56.100 0.051 0.000 0.882 72 R CB 2.651 32.986 30.300 0.059 0.000 1.180 72 R HN 0.117 nan 8.270 nan 0.000 0.444 73 P HA -0.016 nan 4.420 nan 0.000 0.267 73 P C -0.679 176.648 177.300 0.046 0.000 1.205 73 P CA 0.304 63.425 63.100 0.036 0.000 0.765 73 P CB 1.071 32.791 31.700 0.033 0.000 0.828 74 S N 2.369 118.097 115.700 0.047 0.000 2.636 74 S HA 0.428 4.891 4.470 -0.012 0.000 0.266 74 S C -0.796 173.829 174.600 0.041 0.000 1.147 74 S CA -1.089 57.141 58.200 0.050 0.000 0.815 74 S CB 0.490 63.730 63.200 0.066 0.000 1.119 74 S HN 0.234 nan 8.310 nan 0.000 0.470 75 L N 1.951 123.199 121.223 0.043 0.000 2.281 75 L HA 0.543 4.876 4.340 -0.012 0.000 0.285 75 L C 1.650 178.561 176.870 0.068 0.000 1.074 75 L CA -0.372 54.488 54.840 0.034 0.000 0.817 75 L CB 0.783 42.862 42.059 0.034 0.000 1.168 75 L HN 1.044 nan 8.230 nan 0.000 0.434 76 A N 3.386 126.240 122.820 0.056 0.000 1.845 76 A HA -0.207 4.106 4.320 -0.012 0.000 0.215 76 A C 2.220 179.964 177.584 0.267 0.000 1.195 76 A CA 1.839 53.967 52.037 0.152 0.000 0.616 76 A CB -0.912 18.167 19.000 0.133 0.000 0.832 76 A HN 1.010 nan 8.150 nan 0.000 0.443 77 C N -1.711 117.797 119.300 0.347 0.000 2.421 77 C HA 0.103 4.556 4.460 -0.012 0.000 0.296 77 C C 1.795 176.895 174.990 0.184 0.000 1.470 77 C CA 0.973 60.176 59.018 0.308 0.000 1.779 77 C CB -1.353 26.502 27.740 0.192 0.000 1.715 77 C HN 0.528 nan 8.230 nan 0.000 0.564 78 R N 0.314 120.900 120.500 0.143 0.000 2.698 78 R HA 0.223 4.556 4.340 -0.012 0.000 0.422 78 R C -0.885 175.476 176.300 0.102 0.000 1.073 78 R CA 0.086 56.249 56.100 0.104 0.000 1.054 78 R CB 0.297 30.640 30.300 0.072 0.000 1.373 78 R HN 0.428 nan 8.270 nan 0.000 0.593 79 T N 1.399 116.033 114.554 0.134 0.000 2.840 79 T HA 0.453 4.796 4.350 -0.012 0.000 0.287 79 T C -0.938 173.865 174.700 0.172 0.000 0.991 79 T CA -0.365 61.828 62.100 0.155 0.000 0.964 79 T CB 1.266 70.256 68.868 0.203 0.000 0.954 79 T HN 0.074 nan 8.240 nan 0.000 0.438 80 L N 3.015 124.328 121.223 0.149 0.000 2.322 80 L HA 0.408 4.741 4.340 -0.012 0.000 0.279 80 L C 2.098 179.110 176.870 0.236 0.000 1.036 80 L CA -0.373 54.553 54.840 0.143 0.000 0.807 80 L CB 1.315 43.420 42.059 0.077 0.000 1.226 80 L HN 0.793 nan 8.230 nan 0.000 0.433 81 T N -1.900 112.779 114.554 0.209 0.000 2.867 81 T HA -0.171 4.172 4.350 -0.012 0.000 0.268 81 T C 1.700 176.533 174.700 0.222 0.000 1.057 81 T CA 1.226 63.483 62.100 0.261 0.000 1.136 81 T CB -0.197 68.741 68.868 0.118 0.000 0.874 81 T HN 0.585 nan 8.240 nan 0.000 0.466 82 K N 1.467 121.937 120.400 0.117 0.000 2.059 82 K HA -0.233 4.080 4.320 -0.012 0.000 0.212 82 K C 1.354 177.976 176.600 0.036 0.000 1.050 82 K CA 2.201 58.526 56.287 0.065 0.000 0.927 82 K CB -0.531 31.990 32.500 0.034 0.000 0.714 82 K HN 0.282 nan 8.250 nan 0.000 0.447 83 D N -0.214 120.174 120.400 -0.020 0.000 2.392 83 D HA -0.091 4.542 4.640 -0.012 0.000 0.228 83 D C -0.276 175.819 176.300 -0.342 0.000 1.003 83 D CA 0.733 54.626 54.000 -0.178 0.000 0.917 83 D CB -0.191 40.453 40.800 -0.260 0.000 0.890 83 D HN 0.165 nan 8.370 nan 0.000 0.532 84 F N 1.084 121.041 119.950 0.013 0.000 2.359 84 F HA 0.117 4.636 4.527 -0.013 0.000 0.355 84 F C 1.483 177.291 175.800 0.012 0.000 1.132 84 F CA -0.852 57.157 58.000 0.014 0.000 1.246 84 F CB 0.806 39.816 39.000 0.017 0.000 1.569 84 F HN -0.329 nan 8.300 nan 0.000 0.561 85 E N 1.964 122.221 120.200 0.094 0.000 2.295 85 E HA -0.380 3.963 4.350 -0.012 0.000 0.240 85 E C 1.924 178.574 176.600 0.084 0.000 0.917 85 E CA 2.632 59.073 56.400 0.068 0.000 0.956 85 E CB -0.135 29.593 29.700 0.046 0.000 0.956 85 E HN 0.664 nan 8.360 nan 0.000 0.549 86 D N -1.482 118.968 120.400 0.083 0.000 2.149 86 D HA -0.091 4.542 4.640 -0.012 0.000 0.198 86 D C 1.505 177.846 176.300 0.068 0.000 0.990 86 D CA 2.169 56.208 54.000 0.065 0.000 0.839 86 D CB -0.596 40.238 40.800 0.056 0.000 0.948 86 D HN 0.645 nan 8.370 nan 0.000 0.460 87 G N -1.284 107.573 108.800 0.095 0.000 2.205 87 G HA2 -0.150 3.803 3.960 -0.012 0.000 0.180 87 G HA3 -0.150 3.803 3.960 -0.012 0.000 0.180 87 G C -0.069 174.850 174.900 0.030 0.000 1.004 87 G CA 0.033 45.175 45.100 0.070 0.000 0.670 87 G HN 0.405 nan 8.290 nan 0.000 0.496 88 V N 2.127 122.057 119.914 0.027 0.000 2.407 88 V HA 0.661 4.774 4.120 -0.012 0.000 0.278 88 V C 0.385 176.434 176.094 -0.075 0.000 1.037 88 V CA -0.337 61.958 62.300 -0.010 0.000 0.900 88 V CB 1.543 33.371 31.823 0.007 0.000 0.983 88 V HN 0.286 nan 8.190 nan 0.000 0.459 89 I N 3.883 124.372 120.570 -0.134 0.000 2.439 89 I HA 0.305 4.468 4.170 -0.012 0.000 0.283 89 I C -0.042 176.001 176.117 -0.124 0.000 1.023 89 I CA -0.142 60.993 61.300 -0.275 0.000 1.100 89 I CB 1.969 39.699 38.000 -0.449 0.000 1.238 89 I HN 0.504 nan 8.210 nan 0.000 0.445 90 T N 7.207 121.724 114.554 -0.063 0.000 2.767 90 T HA 0.537 4.880 4.350 -0.012 0.000 0.288 90 T C -0.092 174.629 174.700 0.035 0.000 0.963 90 T CA -0.310 61.827 62.100 0.061 0.000 1.019 90 T CB 0.887 69.842 68.868 0.144 0.000 0.923 90 T HN 0.279 nan 8.240 nan 0.000 0.468 91 L N 4.734 125.990 121.223 0.056 0.000 2.313 91 L HA 0.613 4.946 4.340 -0.012 0.000 0.283 91 L C -0.657 176.222 176.870 0.014 0.000 1.013 91 L CA -0.766 54.087 54.840 0.021 0.000 0.816 91 L CB 1.165 43.232 42.059 0.013 0.000 1.236 91 L HN 0.391 nan 8.230 nan 0.000 0.419 92 L N 5.084 126.289 121.223 -0.029 0.000 2.401 92 L HA 0.603 4.936 4.340 -0.012 0.000 0.266 92 L C -2.357 174.427 176.870 -0.143 0.000 0.991 92 L CA -1.872 52.882 54.840 -0.142 0.000 0.818 92 L CB 2.898 44.855 42.059 -0.170 0.000 1.321 92 L HN 0.352 nan 8.230 nan 0.000 0.413 93 P HA 0.120 nan 4.420 nan 0.000 0.275 93 P C -0.600 176.632 177.300 -0.113 0.000 1.228 93 P CA -0.372 62.657 63.100 -0.120 0.000 0.786 93 P CB 0.835 32.473 31.700 -0.103 0.000 0.927 94 L N 4.011 125.220 121.223 -0.024 0.000 2.601 94 L HA 0.046 4.379 4.340 -0.012 0.000 0.277 94 L C -1.348 175.512 176.870 -0.015 0.000 1.219 94 L CA -1.078 53.775 54.840 0.022 0.000 0.915 94 L CB -0.549 41.612 42.059 0.170 0.000 1.160 94 L HN 0.293 nan 8.230 nan 0.000 0.494 95 P HA 0.204 nan 4.420 nan 0.000 0.279 95 P C -0.043 177.102 177.300 -0.258 0.000 1.252 95 P CA -0.116 62.894 63.100 -0.149 0.000 0.811 95 P CB 1.513 33.124 31.700 -0.147 0.000 1.035 96 A N -0.322 122.326 122.820 -0.286 0.000 3.061 96 A HA -0.161 4.152 4.320 -0.012 0.000 0.244 96 A C -0.406 176.742 177.584 -0.728 0.000 1.357 96 A CA 0.523 52.271 52.037 -0.480 0.000 0.889 96 A CB -2.710 15.928 19.000 -0.603 0.000 1.092 96 A HN 0.430 nan 8.150 nan 0.000 0.694 97 F N -0.951 118.874 119.950 -0.208 0.000 2.574 97 F HA 0.410 4.943 4.527 0.010 0.000 0.313 97 F C 0.356 176.092 175.800 -0.107 0.000 1.130 97 F CA -0.870 57.006 58.000 -0.206 0.000 0.936 97 F CB 1.514 40.388 39.000 -0.211 0.000 1.219 97 F HN 0.173 nan 8.300 nan 0.000 0.445 98 K N 3.995 124.489 120.400 0.156 0.000 2.366 98 K HA 0.019 4.332 4.320 -0.012 0.000 0.272 98 K C -0.385 176.263 176.600 0.080 0.000 1.151 98 K CA -0.283 56.061 56.287 0.094 0.000 1.173 98 K CB 0.132 32.683 32.500 0.086 0.000 0.853 98 K HN 0.524 nan 8.250 nan 0.000 0.473 99 L N 5.449 126.721 121.223 0.081 0.000 2.467 99 L HA 0.049 4.382 4.340 -0.012 0.000 0.270 99 L C 0.621 177.525 176.870 0.057 0.000 1.205 99 L CA 0.800 55.691 54.840 0.086 0.000 0.828 99 L CB 0.617 42.762 42.059 0.143 0.000 1.101 99 L HN 0.763 nan 8.230 nan 0.000 0.479 100 I N 0.778 121.375 120.570 0.045 0.000 3.739 100 I HA 0.243 4.406 4.170 -0.012 0.000 0.272 100 I C 0.189 176.301 176.117 -0.009 0.000 1.167 100 I CA -0.152 61.154 61.300 0.009 0.000 1.386 100 I CB 0.185 38.185 38.000 0.000 0.000 1.490 100 I HN 0.445 nan 8.210 nan 0.000 0.452 101 K N 1.112 121.527 120.400 0.026 0.000 2.610 101 K HA 0.122 4.435 4.320 -0.012 0.000 0.267 101 K C -1.181 175.473 176.600 0.091 0.000 0.943 101 K CA -0.450 55.848 56.287 0.018 0.000 0.862 101 K CB 2.157 34.650 32.500 -0.012 0.000 1.376 101 K HN 0.005 nan 8.250 nan 0.000 0.412 102 D N 0.823 121.285 120.400 0.104 0.000 4.132 102 D HA -0.316 4.317 4.640 -0.012 0.000 0.405 102 D C 1.135 177.612 176.300 0.295 0.000 0.534 102 D CA 2.231 56.330 54.000 0.165 0.000 1.053 102 D CB -0.415 40.443 40.800 0.096 0.000 0.375 102 D HN 0.565 nan 8.370 nan 0.000 0.272 103 L N -0.307 121.036 121.223 0.200 0.000 2.640 103 L HA 0.212 4.545 4.340 -0.012 0.000 0.230 103 L C 0.883 177.812 176.870 0.099 0.000 1.123 103 L CA -0.089 54.843 54.840 0.153 0.000 0.900 103 L CB 0.419 42.574 42.059 0.159 0.000 1.146 103 L HN -0.033 nan 8.230 nan 0.000 0.484 104 S N 1.251 117.003 115.700 0.087 0.000 2.438 104 S HA 0.544 5.007 4.470 -0.012 0.000 0.293 104 S C -0.228 174.383 174.600 0.018 0.000 1.141 104 S CA -0.604 57.615 58.200 0.033 0.000 1.080 104 S CB 0.787 63.993 63.200 0.010 0.000 0.978 104 S HN 0.107 nan 8.310 nan 0.000 0.479 105 V N 1.972 121.876 119.914 -0.016 0.000 3.126 105 V HA 0.662 4.775 4.120 -0.012 0.000 0.314 105 V C -0.557 175.487 176.094 -0.083 0.000 1.138 105 V CA -1.119 61.166 62.300 -0.024 0.000 1.034 105 V CB 1.851 33.668 31.823 -0.009 0.000 1.075 105 V HN 0.664 nan 8.190 nan 0.000 0.442 106 D N 1.388 121.740 120.400 -0.081 0.000 2.494 106 D HA 0.300 4.933 4.640 -0.012 0.000 0.217 106 D C 1.322 177.451 176.300 -0.286 0.000 1.153 106 D CA 0.516 54.452 54.000 -0.107 0.000 0.954 106 D CB 0.939 41.730 40.800 -0.016 0.000 1.034 106 D HN 0.877 nan 8.370 nan 0.000 0.518 107 T N -0.371 113.955 114.554 -0.381 0.000 2.851 107 T HA 0.058 4.401 4.350 -0.012 0.000 0.262 107 T C 1.813 176.410 174.700 -0.172 0.000 1.043 107 T CA 0.555 62.297 62.100 -0.596 0.000 1.140 107 T CB -0.417 68.250 68.868 -0.334 0.000 0.872 107 T HN 0.257 nan 8.240 nan 0.000 0.446 108 G N 2.913 111.693 108.800 -0.032 0.000 2.950 108 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.190 108 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.190 108 G C 1.293 176.271 174.900 0.130 0.000 1.458 108 G CA 0.720 45.869 45.100 0.082 0.000 0.800 108 G HN 0.510 nan 8.290 nan 0.000 0.685 109 N N -0.119 118.633 118.700 0.087 0.000 2.562 109 N HA -0.195 4.538 4.740 -0.012 0.000 0.201 109 N C 1.577 177.161 175.510 0.123 0.000 1.043 109 N CA 1.541 54.645 53.050 0.090 0.000 0.929 109 N CB -0.192 38.334 38.487 0.065 0.000 0.945 109 N HN 0.657 nan 8.380 nan 0.000 0.454 110 W N 0.294 121.580 121.300 -0.023 0.000 2.525 110 W HA 0.172 4.821 4.660 -0.019 0.000 0.288 110 W C 1.884 178.416 176.519 0.021 0.000 1.200 110 W CA 0.338 57.667 57.345 -0.027 0.000 1.349 110 W CB -0.633 28.797 29.460 -0.049 0.000 1.102 110 W HN -0.102 nan 8.180 nan 0.000 0.558 111 F N 1.341 121.381 119.950 0.150 0.000 2.113 111 F HA -0.234 4.292 4.527 -0.003 0.000 0.297 111 F C 2.148 177.880 175.800 -0.115 0.000 1.103 111 F CA 1.097 59.082 58.000 -0.026 0.000 1.248 111 F CB -0.680 38.398 39.000 0.131 0.000 0.999 111 F HN -0.202 nan 8.300 nan 0.000 0.475 112 N N 0.287 119.083 118.700 0.159 0.000 2.588 112 N HA -0.107 4.626 4.740 -0.012 0.000 0.190 112 N C 1.690 177.199 175.510 -0.003 0.000 1.094 112 N CA 1.070 54.161 53.050 0.069 0.000 0.921 112 N CB -0.482 38.042 38.487 0.062 0.000 0.959 112 N HN 0.383 nan 8.380 nan 0.000 0.448 113 G N -0.090 108.653 108.800 -0.094 0.000 2.720 113 G HA2 -0.026 3.927 3.960 -0.012 0.000 0.204 113 G HA3 -0.026 3.927 3.960 -0.012 0.000 0.204 113 G C 1.357 176.075 174.900 -0.305 0.000 1.113 113 G CA -0.077 44.915 45.100 -0.180 0.000 0.805 113 G HN 0.190 nan 8.290 nan 0.000 0.536 114 M N 1.226 120.513 119.600 -0.523 0.000 2.254 114 M HA 0.003 4.476 4.480 -0.012 0.000 0.265 114 M C 2.251 178.388 176.300 -0.272 0.000 1.066 114 M CA 1.291 56.256 55.300 -0.559 0.000 1.123 114 M CB -0.285 31.764 32.600 -0.918 0.000 1.388 114 M HN 0.150 nan 8.290 nan 0.000 0.425 115 S N 1.173 116.778 115.700 -0.159 0.000 2.359 115 S HA -0.210 4.253 4.470 -0.012 0.000 0.224 115 S C 1.777 176.285 174.600 -0.154 0.000 1.035 115 S CA 1.660 59.805 58.200 -0.093 0.000 1.018 115 S CB -0.372 62.830 63.200 0.004 0.000 0.876 115 S HN 0.620 nan 8.310 nan 0.000 0.448 116 Q N 0.298 120.043 119.800 -0.091 0.000 2.084 116 Q HA -0.095 4.238 4.340 -0.012 0.000 0.202 116 Q C 2.463 178.368 176.000 -0.159 0.000 0.978 116 Q CA 1.035 56.806 55.803 -0.053 0.000 0.844 116 Q CB -0.175 28.580 28.738 0.028 0.000 0.898 116 Q HN 0.430 nan 8.270 nan 0.000 0.426 117 R N 0.716 121.110 120.500 -0.177 0.000 2.091 117 R HA -0.134 4.199 4.340 -0.012 0.000 0.238 117 R C 1.873 178.045 176.300 -0.215 0.000 1.136 117 R CA 1.732 57.724 56.100 -0.181 0.000 0.959 117 R CB -0.058 30.123 30.300 -0.197 0.000 0.856 117 R HN 0.271 nan 8.270 nan 0.000 0.437 118 V N -1.492 118.274 119.914 -0.246 0.000 3.577 118 V HA 0.193 4.306 4.120 -0.012 0.000 0.294 118 V C -0.183 175.667 176.094 -0.406 0.000 1.317 118 V CA 0.089 62.236 62.300 -0.254 0.000 1.169 118 V CB -0.637 31.087 31.823 -0.165 0.000 1.011 118 V HN 0.343 nan 8.190 nan 0.000 0.426 119 E N 0.731 120.586 120.200 -0.575 0.000 2.273 119 E HA -0.217 4.126 4.350 -0.012 0.000 0.177 119 E C 0.294 176.074 176.600 -1.367 0.000 1.511 119 E CA 0.695 56.417 56.400 -1.130 0.000 0.675 119 E CB -1.112 28.199 29.700 -0.648 0.000 1.094 119 E HN 0.714 nan 8.360 nan 0.000 0.348 120 S N 1.980 117.011 115.700 -1.114 0.000 3.072 120 S HA 0.381 4.844 4.470 -0.012 0.000 0.306 120 S C -0.998 173.296 174.600 -0.510 0.000 1.207 120 S CA -0.204 57.595 58.200 -0.668 0.000 1.008 120 S CB -0.347 62.778 63.200 -0.125 0.000 1.390 120 S HN 0.418 nan 8.310 nan 0.000 0.523 121 W N 2.849 123.638 121.300 -0.851 0.000 3.546 121 W HA 0.363 5.017 4.660 -0.010 0.000 0.291 121 W C -1.615 174.524 176.519 -0.633 0.000 1.199 121 W CA -1.241 55.789 57.345 -0.525 0.000 1.159 121 W CB -0.250 29.004 29.460 -0.342 0.000 1.333 121 W HN -0.001 nan 8.180 nan 0.000 0.570 122 I N 3.887 124.539 120.570 0.137 0.000 2.742 122 I HA -0.094 4.069 4.170 -0.012 0.000 0.287 122 I C 0.762 176.929 176.117 0.084 0.000 1.186 122 I CA 0.543 61.950 61.300 0.177 0.000 1.417 122 I CB -0.144 37.987 38.000 0.218 0.000 1.377 122 I HN 0.581 nan 8.210 nan 0.000 0.556 123 H N 6.249 125.392 119.070 0.122 0.000 2.553 123 H HA 0.375 4.924 4.556 -0.012 0.000 0.222 123 H C 0.451 175.836 175.328 0.094 0.000 1.779 123 H CA -0.284 55.828 56.048 0.107 0.000 1.241 123 H CB 0.332 30.095 29.762 0.001 0.000 1.647 123 H HN 0.655 nan 8.280 nan 0.000 0.523 124 A N 0.808 123.729 122.820 0.169 0.000 2.287 124 A HA 0.131 4.444 4.320 -0.012 0.000 0.273 124 A C 1.352 179.000 177.584 0.107 0.000 1.091 124 A CA -0.379 51.740 52.037 0.137 0.000 0.817 124 A CB 1.083 20.155 19.000 0.120 0.000 1.069 124 A HN 0.592 nan 8.150 nan 0.000 0.492 125 Q N -0.429 119.424 119.800 0.089 0.000 2.349 125 Q HA 0.072 4.405 4.340 -0.012 0.000 0.209 125 Q C 0.132 176.165 176.000 0.055 0.000 0.920 125 Q CA 0.830 56.673 55.803 0.068 0.000 0.901 125 Q CB 0.043 28.817 28.738 0.060 0.000 1.021 125 Q HN 0.729 nan 8.270 nan 0.000 0.519 126 K N -0.258 120.181 120.400 0.064 0.000 2.477 126 K HA 0.403 4.716 4.320 -0.012 0.000 0.255 126 K C -1.257 175.389 176.600 0.077 0.000 0.952 126 K CA -0.764 55.558 56.287 0.060 0.000 0.826 126 K CB 1.915 34.451 32.500 0.060 0.000 1.331 126 K HN -0.116 nan 8.250 nan 0.000 0.437 127 E N 0.994 121.233 120.200 0.066 0.000 2.349 127 E HA 0.111 4.454 4.350 -0.012 0.000 0.265 127 E C -0.940 175.738 176.600 0.130 0.000 1.064 127 E CA -0.591 55.858 56.400 0.082 0.000 0.886 127 E CB 0.733 30.460 29.700 0.044 0.000 1.036 127 E HN 0.421 nan 8.360 nan 0.000 0.413 128 H N 0.502 119.588 119.070 0.027 0.000 2.502 128 H HA 0.104 4.653 4.556 -0.011 0.000 0.338 128 H C -0.888 174.451 175.328 0.019 0.000 1.155 128 H CA -0.627 55.439 56.048 0.030 0.000 1.237 128 H CB 1.107 30.895 29.762 0.045 0.000 1.534 128 H HN 0.272 nan 8.280 nan 0.000 0.523 129 D N 3.240 123.479 120.400 -0.268 0.000 2.346 129 D HA -0.035 4.598 4.640 -0.012 0.000 0.260 129 D C 1.560 177.823 176.300 -0.061 0.000 1.252 129 D CA -0.022 53.890 54.000 -0.147 0.000 0.895 129 D CB 0.202 40.892 40.800 -0.184 0.000 1.097 129 D HN 0.632 nan 8.370 nan 0.000 0.489 130 I N 1.042 121.612 120.570 -0.000 0.000 2.756 130 I HA -0.146 4.017 4.170 -0.012 0.000 0.262 130 I C 1.769 177.893 176.117 0.011 0.000 1.225 130 I CA 0.497 61.813 61.300 0.027 0.000 1.472 130 I CB -0.079 37.934 38.000 0.020 0.000 1.094 130 I HN 0.143 nan 8.210 nan 0.000 0.454 131 S N 1.315 117.008 115.700 -0.013 0.000 2.348 131 S HA -0.038 4.425 4.470 -0.012 0.000 0.219 131 S C 1.520 176.111 174.600 -0.016 0.000 1.033 131 S CA 0.469 58.661 58.200 -0.015 0.000 0.974 131 S CB -0.020 63.166 63.200 -0.024 0.000 0.868 131 S HN 0.477 nan 8.310 nan 0.000 0.459 132 K N -0.063 120.311 120.400 -0.044 0.000 2.943 132 K HA 0.166 4.479 4.320 -0.012 0.000 0.332 132 K C 0.376 176.981 176.600 0.009 0.000 1.060 132 K CA -0.226 56.035 56.287 -0.042 0.000 1.052 132 K CB -0.298 32.133 32.500 -0.114 0.000 1.033 132 K HN 0.197 nan 8.250 nan 0.000 0.440 133 L N 0.517 121.766 121.223 0.044 0.000 2.874 133 L HA 0.161 4.494 4.340 -0.012 0.000 0.229 133 L C 0.010 177.008 176.870 0.213 0.000 1.200 133 L CA 0.070 54.974 54.840 0.106 0.000 0.976 133 L CB 0.455 42.569 42.059 0.092 0.000 1.887 133 L HN 0.644 nan 8.230 nan 0.000 0.543 134 E N -0.494 119.805 120.200 0.165 0.000 2.264 134 E HA 0.287 4.630 4.350 -0.012 0.000 0.260 134 E C -1.153 175.474 176.600 0.045 0.000 0.961 134 E CA -0.797 55.681 56.400 0.130 0.000 0.834 134 E CB 1.014 30.763 29.700 0.082 0.000 1.230 134 E HN 0.273 nan 8.360 nan 0.000 0.412 135 E N 1.474 121.641 120.200 -0.054 0.000 2.180 135 E HA 0.155 4.498 4.350 -0.012 0.000 0.283 135 E C -0.430 176.169 176.600 -0.001 0.000 1.061 135 E CA -0.176 56.172 56.400 -0.086 0.000 0.861 135 E CB 0.789 30.436 29.700 -0.087 0.000 1.056 135 E HN 0.268 nan 8.360 nan 0.000 0.407 136 R N 3.016 123.508 120.500 -0.014 0.000 2.401 136 R HA 0.233 4.566 4.340 -0.012 0.000 0.299 136 R C 0.156 176.439 176.300 -0.029 0.000 1.064 136 R CA 0.097 56.194 56.100 -0.005 0.000 1.000 136 R CB 0.514 30.813 30.300 -0.001 0.000 0.973 136 R HN 0.347 nan 8.270 nan 0.000 0.438 137 I N 2.042 122.604 120.570 -0.014 0.000 2.608 137 I HA 0.199 4.362 4.170 -0.012 0.000 0.295 137 I C 0.270 176.379 176.117 -0.014 0.000 1.049 137 I CA -1.048 60.233 61.300 -0.032 0.000 1.063 137 I CB 1.877 39.863 38.000 -0.024 0.000 1.248 137 I HN 0.426 nan 8.210 nan 0.000 0.424 138 E N 6.379 126.567 120.200 -0.019 0.000 2.465 138 E HA 0.032 4.375 4.350 -0.012 0.000 0.260 138 E C -1.466 175.130 176.600 -0.007 0.000 0.980 138 E CA -1.301 55.092 56.400 -0.012 0.000 0.927 138 E CB 0.727 30.418 29.700 -0.014 0.000 0.934 138 E HN 0.319 nan 8.360 nan 0.000 0.459 139 P HA -0.149 nan 4.420 nan 0.000 0.223 139 P C 0.241 177.533 177.300 -0.013 0.000 1.144 139 P CA 1.223 64.317 63.100 -0.010 0.000 0.783 139 P CB 0.447 32.138 31.700 -0.015 0.000 0.771 140 E N -0.775 119.419 120.200 -0.011 0.000 2.385 140 E HA 0.001 4.344 4.350 -0.012 0.000 0.194 140 E C 1.961 178.559 176.600 -0.003 0.000 1.013 140 E CA 0.161 56.555 56.400 -0.011 0.000 0.866 140 E CB -0.262 29.430 29.700 -0.013 0.000 0.832 140 E HN 0.084 nan 8.360 nan 0.000 0.500 141 V N 1.026 120.940 119.914 -0.000 0.000 2.331 141 V HA -0.076 4.037 4.120 -0.012 0.000 0.242 141 V C 2.201 178.311 176.094 0.027 0.000 1.034 141 V CA 1.586 63.889 62.300 0.005 0.000 1.027 141 V CB -0.584 31.236 31.823 -0.006 0.000 0.667 141 V HN 0.313 nan 8.190 nan 0.000 0.457 142 A N -0.439 122.401 122.820 0.034 0.000 2.234 142 A HA -0.241 4.072 4.320 -0.012 0.000 0.216 142 A C 2.046 179.674 177.584 0.073 0.000 1.167 142 A CA 1.892 53.969 52.037 0.067 0.000 0.698 142 A CB -0.428 18.611 19.000 0.065 0.000 0.779 142 A HN 0.565 nan 8.150 nan 0.000 0.475 143 Q N 0.813 120.637 119.800 0.040 0.000 2.036 143 Q HA -0.132 4.201 4.340 -0.012 0.000 0.195 143 Q C 1.966 178.028 176.000 0.102 0.000 0.971 143 Q CA 2.006 57.829 55.803 0.033 0.000 0.826 143 Q CB -0.351 28.384 28.738 -0.005 0.000 0.896 143 Q HN 0.802 nan 8.270 nan 0.000 0.449 144 E N -0.784 119.456 120.200 0.066 0.000 2.150 144 E HA -0.086 4.257 4.350 -0.012 0.000 0.193 144 E C 1.572 178.212 176.600 0.068 0.000 0.985 144 E CA 1.231 57.669 56.400 0.063 0.000 0.814 144 E CB -0.244 29.468 29.700 0.019 0.000 0.752 144 E HN 0.150 nan 8.360 nan 0.000 0.466 145 V N 0.861 120.815 119.914 0.066 0.000 3.383 145 V HA -0.125 3.988 4.120 -0.012 0.000 0.272 145 V C 1.224 177.350 176.094 0.053 0.000 1.181 145 V CA 1.106 63.424 62.300 0.030 0.000 1.171 145 V CB -0.928 30.919 31.823 0.040 0.000 0.800 145 V HN 0.257 nan 8.190 nan 0.000 0.515 146 F N 1.197 121.123 119.950 -0.040 0.000 2.387 146 F HA 0.121 4.642 4.527 -0.010 0.000 0.278 146 F C 2.108 177.884 175.800 -0.040 0.000 1.010 146 F CA 0.923 58.900 58.000 -0.038 0.000 1.236 146 F CB 0.047 39.033 39.000 -0.023 0.000 1.137 146 F HN 0.047 nan 8.300 nan 0.000 0.604 147 E N 0.692 121.006 120.200 0.191 0.000 2.444 147 E HA -0.183 4.160 4.350 -0.012 0.000 0.205 147 E C 1.511 178.074 176.600 -0.063 0.000 1.054 147 E CA 1.256 57.698 56.400 0.070 0.000 0.873 147 E CB -0.343 29.422 29.700 0.110 0.000 0.793 147 E HN 0.482 nan 8.360 nan 0.000 0.549 148 L N -1.119 120.038 121.223 -0.111 0.000 2.858 148 L HA 0.159 4.492 4.340 -0.012 0.000 0.251 148 L C 1.020 177.773 176.870 -0.195 0.000 1.149 148 L CA -0.004 54.765 54.840 -0.119 0.000 0.955 148 L CB 0.524 42.534 42.059 -0.081 0.000 1.289 148 L HN -0.075 nan 8.230 nan 0.000 0.542 149 D N 0.159 120.385 120.400 -0.291 0.000 2.369 149 D HA 0.033 4.666 4.640 -0.012 0.000 0.211 149 D C 1.950 178.029 176.300 -0.369 0.000 1.077 149 D CA 0.308 54.115 54.000 -0.322 0.000 0.842 149 D CB 0.432 41.028 40.800 -0.340 0.000 0.947 149 D HN 0.050 nan 8.370 nan 0.000 0.509 150 R N -0.590 119.678 120.500 -0.387 0.000 2.200 150 R HA 0.116 4.449 4.340 -0.012 0.000 0.208 150 R C 0.842 177.025 176.300 -0.195 0.000 1.033 150 R CA -0.030 55.867 56.100 -0.339 0.000 1.000 150 R CB -0.368 29.759 30.300 -0.287 0.000 0.906 150 R HN 0.141 nan 8.270 nan 0.000 0.462 151 C N 2.629 121.831 119.300 -0.162 0.000 2.334 151 C HA -0.044 4.409 4.460 -0.012 0.000 0.395 151 C C 1.859 176.756 174.990 -0.155 0.000 1.507 151 C CA -0.174 58.767 59.018 -0.128 0.000 1.494 151 C CB -0.805 26.862 27.740 -0.121 0.000 2.509 151 C HN 0.583 nan 8.230 nan 0.000 0.599 152 I N 1.478 121.968 120.570 -0.133 0.000 3.891 152 I HA 0.326 4.489 4.170 -0.012 0.000 0.331 152 I C 0.670 176.671 176.117 -0.193 0.000 1.406 152 I CA -0.144 61.075 61.300 -0.136 0.000 1.139 152 I CB -0.721 37.231 38.000 -0.080 0.000 1.056 152 I HN 0.798 nan 8.210 nan 0.000 0.399 153 E N 1.170 121.162 120.200 -0.346 0.000 2.197 153 E HA -0.259 4.084 4.350 -0.012 0.000 0.184 153 E C 1.201 177.693 176.600 -0.180 0.000 1.439 153 E CA 0.464 56.413 56.400 -0.751 0.000 0.688 153 E CB -0.976 28.124 29.700 -1.000 0.000 1.090 153 E HN 0.919 nan 8.360 nan 0.000 0.341 154 C N -2.000 117.334 119.300 0.057 0.000 2.518 154 C HA 0.496 4.949 4.460 -0.012 0.000 0.283 154 C C 1.967 177.126 174.990 0.281 0.000 1.351 154 C CA 0.624 59.729 59.018 0.146 0.000 1.745 154 C CB -0.199 27.585 27.740 0.072 0.000 2.107 154 C HN 0.942 nan 8.230 nan 0.000 0.502 155 G N -0.323 108.763 108.800 0.476 0.000 2.259 155 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.217 155 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.217 155 G C 0.847 175.948 174.900 0.335 0.000 1.001 155 G CA 0.345 45.738 45.100 0.489 0.000 0.627 155 G HN 0.557 nan 8.290 nan 0.000 0.501 156 C N 1.177 120.605 119.300 0.213 0.000 2.391 156 C HA -0.138 4.315 4.460 -0.012 0.000 0.276 156 C C 3.101 178.153 174.990 0.103 0.000 1.217 156 C CA 1.776 60.870 59.018 0.127 0.000 1.766 156 C CB -1.756 26.039 27.740 0.091 0.000 2.046 156 C HN 1.204 nan 8.230 nan 0.000 0.475 157 C N -0.706 118.675 119.300 0.134 0.000 2.573 157 C HA 0.310 4.763 4.460 -0.012 0.000 0.273 157 C C 1.885 176.929 174.990 0.089 0.000 1.346 157 C CA 0.074 59.161 59.018 0.114 0.000 1.702 157 C CB -1.711 26.114 27.740 0.142 0.000 1.751 157 C HN 0.550 nan 8.230 nan 0.000 0.583 158 I N 0.879 121.468 120.570 0.032 0.000 3.883 158 I HA 0.170 4.333 4.170 -0.012 0.000 0.305 158 I C 2.639 178.601 176.117 -0.258 0.000 1.247 158 I CA 1.122 62.324 61.300 -0.163 0.000 1.350 158 I CB -1.052 36.707 38.000 -0.402 0.000 1.194 158 I HN 0.325 nan 8.210 nan 0.000 0.441 159 A N 0.775 123.505 122.820 -0.149 0.000 2.016 159 A HA 0.143 4.456 4.320 -0.012 0.000 0.217 159 A C 2.290 179.820 177.584 -0.089 0.000 1.162 159 A CA 1.506 53.455 52.037 -0.145 0.000 0.662 159 A CB -0.304 18.680 19.000 -0.028 0.000 0.812 159 A HN 0.319 nan 8.150 nan 0.000 0.450 160 A N -1.789 121.009 122.820 -0.037 0.000 2.147 160 A HA 0.121 4.434 4.320 -0.012 0.000 0.211 160 A C 1.241 178.815 177.584 -0.018 0.000 1.160 160 A CA 0.509 52.536 52.037 -0.017 0.000 0.781 160 A CB -0.863 18.145 19.000 0.015 0.000 0.842 160 A HN 0.528 nan 8.150 nan 0.000 0.475 161 C N 1.815 121.104 119.300 -0.017 0.000 2.658 161 C HA 0.390 4.843 4.460 -0.012 0.000 0.376 161 C C 2.144 177.100 174.990 -0.057 0.000 1.202 161 C CA -0.244 58.772 59.018 -0.004 0.000 1.435 161 C CB -1.717 26.066 27.740 0.072 0.000 2.076 161 C HN 0.617 nan 8.230 nan 0.000 0.569 162 G N 4.440 113.205 108.800 -0.060 0.000 2.550 162 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.222 162 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.222 162 G C 1.511 176.344 174.900 -0.112 0.000 1.113 162 G CA 1.776 46.829 45.100 -0.078 0.000 0.748 162 G HN 0.679 nan 8.290 nan 0.000 0.585 163 T N 0.964 115.424 114.554 -0.157 0.000 2.595 163 T HA -0.155 4.189 4.350 -0.012 0.000 0.264 163 T C 2.283 176.856 174.700 -0.212 0.000 1.058 163 T CA 1.863 63.808 62.100 -0.258 0.000 1.166 163 T CB -0.254 68.300 68.868 -0.523 0.000 0.863 163 T HN 0.486 nan 8.240 nan 0.000 0.415 164 K N 1.548 121.863 120.400 -0.141 0.000 2.286 164 K HA -0.028 4.285 4.320 -0.012 0.000 0.203 164 K C 1.824 178.357 176.600 -0.111 0.000 1.045 164 K CA 1.309 57.581 56.287 -0.025 0.000 0.935 164 K CB -0.817 31.718 32.500 0.060 0.000 0.737 164 K HN 0.476 nan 8.250 nan 0.000 0.460 165 I N -0.191 120.302 120.570 -0.128 0.000 2.761 165 I HA -0.142 4.021 4.170 -0.012 0.000 0.261 165 I C 2.012 178.070 176.117 -0.099 0.000 1.198 165 I CA 0.728 61.949 61.300 -0.132 0.000 1.482 165 I CB -0.194 37.734 38.000 -0.121 0.000 1.100 165 I HN 0.207 nan 8.210 nan 0.000 0.445 166 M N 0.155 119.700 119.600 -0.091 0.000 2.351 166 M HA 0.119 4.592 4.480 -0.012 0.000 0.250 166 M C 0.467 176.733 176.300 -0.056 0.000 1.145 166 M CA 0.757 56.015 55.300 -0.071 0.000 1.192 166 M CB 0.006 32.561 32.600 -0.075 0.000 1.267 166 M HN -0.066 nan 8.290 nan 0.000 0.467 167 R N 2.741 123.204 120.500 -0.061 0.000 2.297 167 R HA 0.119 4.453 4.340 -0.012 0.000 0.308 167 R C 0.063 176.363 176.300 -0.000 0.000 1.029 167 R CA 0.085 56.170 56.100 -0.026 0.000 0.929 167 R CB 0.135 30.414 30.300 -0.034 0.000 1.046 167 R HN 0.510 nan 8.270 nan 0.000 0.461 168 E N 0.469 120.683 120.200 0.023 0.000 2.548 168 E HA 0.091 4.434 4.350 -0.012 0.000 0.206 168 E C -0.520 176.140 176.600 0.099 0.000 1.005 168 E CA -0.206 56.212 56.400 0.029 0.000 0.951 168 E CB 0.376 30.068 29.700 -0.012 0.000 1.035 168 E HN 0.386 nan 8.360 nan 0.000 0.470 169 D N 0.534 121.014 120.400 0.135 0.000 2.369 169 D HA 0.043 4.676 4.640 -0.012 0.000 0.211 169 D C -0.051 176.376 176.300 0.212 0.000 1.077 169 D CA -0.174 53.919 54.000 0.155 0.000 0.842 169 D CB 0.048 40.910 40.800 0.103 0.000 0.947 169 D HN 0.127 nan 8.370 nan 0.000 0.509 170 F N 1.753 121.737 119.950 0.058 0.000 2.646 170 F HA -0.154 4.361 4.527 -0.020 0.000 0.363 170 F C 1.465 177.350 175.800 0.142 0.000 1.143 170 F CA -0.053 57.984 58.000 0.063 0.000 1.356 170 F CB 0.869 39.886 39.000 0.028 0.000 1.055 170 F HN -0.295 nan 8.300 nan 0.000 0.606 171 V N 4.224 123.761 119.914 -0.629 0.000 2.719 171 V HA 0.112 4.225 4.120 -0.012 0.000 0.252 171 V C 1.233 177.138 176.094 -0.315 0.000 1.065 171 V CA 1.027 63.095 62.300 -0.387 0.000 1.086 171 V CB -1.505 30.083 31.823 -0.391 0.000 0.700 171 V HN 1.312 nan 8.190 nan 0.000 0.467 172 G N -0.624 107.625 108.800 -0.919 0.000 2.731 172 G HA2 0.075 4.028 3.960 -0.012 0.000 0.686 172 G HA3 0.075 4.028 3.960 -0.012 0.000 0.686 172 G C 0.589 175.439 174.900 -0.084 0.000 1.395 172 G CA -0.253 44.711 45.100 -0.226 0.000 0.870 172 G HN 0.698 nan 8.290 nan 0.000 0.591 173 A N 1.437 124.323 122.820 0.111 0.000 1.859 173 A HA 0.182 4.495 4.320 -0.012 0.000 0.217 173 A C 3.078 180.732 177.584 0.118 0.000 1.198 173 A CA 3.823 55.933 52.037 0.122 0.000 0.629 173 A CB -1.112 17.982 19.000 0.158 0.000 0.830 173 A HN 2.652 nan 8.150 nan 0.000 0.446 174 A N -1.004 121.932 122.820 0.193 0.000 2.093 174 A HA 0.032 4.345 4.320 -0.012 0.000 0.222 174 A C 2.216 179.908 177.584 0.180 0.000 1.162 174 A CA 2.192 54.361 52.037 0.221 0.000 0.655 174 A CB -1.164 18.087 19.000 0.417 0.000 0.805 174 A HN 0.795 nan 8.150 nan 0.000 0.461 175 G N -0.455 108.434 108.800 0.148 0.000 2.471 175 G HA2 0.024 3.977 3.960 -0.012 0.000 0.211 175 G HA3 0.024 3.977 3.960 -0.012 0.000 0.211 175 G C 1.474 176.374 174.900 0.001 0.000 1.194 175 G CA 0.610 45.742 45.100 0.053 0.000 0.816 175 G HN 0.398 nan 8.290 nan 0.000 0.545 176 L N 0.957 122.161 121.223 -0.032 0.000 2.043 176 L HA -0.200 4.133 4.340 -0.012 0.000 0.212 176 L C 2.675 179.550 176.870 0.009 0.000 1.075 176 L CA 1.715 56.539 54.840 -0.028 0.000 0.752 176 L CB -0.679 41.369 42.059 -0.018 0.000 0.891 176 L HN 0.320 nan 8.230 nan 0.000 0.432 177 N N 0.471 119.191 118.700 0.033 0.000 2.036 177 N HA -0.277 4.456 4.740 -0.012 0.000 0.195 177 N C 1.927 177.453 175.510 0.025 0.000 1.037 177 N CA 1.608 54.679 53.050 0.035 0.000 0.855 177 N CB -0.100 38.412 38.487 0.041 0.000 1.033 177 N HN 0.012 nan 8.380 nan 0.000 0.423 178 R N 0.417 120.939 120.500 0.037 0.000 2.115 178 R HA -0.105 4.228 4.340 -0.012 0.000 0.239 178 R C 2.062 178.452 176.300 0.149 0.000 1.133 178 R CA 1.806 57.949 56.100 0.071 0.000 0.935 178 R CB -1.146 29.209 30.300 0.092 0.000 0.853 178 R HN 0.229 nan 8.270 nan 0.000 0.433 179 V N -0.252 119.740 119.914 0.129 0.000 2.277 179 V HA -0.320 3.793 4.120 -0.012 0.000 0.253 179 V C 2.406 178.548 176.094 0.081 0.000 1.067 179 V CA 2.146 64.551 62.300 0.175 0.000 1.047 179 V CB -0.616 31.259 31.823 0.087 0.000 0.649 179 V HN 0.236 nan 8.190 nan 0.000 0.447 180 V N 0.085 119.996 119.914 -0.006 0.000 2.261 180 V HA -0.248 3.865 4.120 -0.012 0.000 0.246 180 V C 2.660 178.750 176.094 -0.007 0.000 1.047 180 V CA 2.204 64.483 62.300 -0.034 0.000 1.015 180 V CB -0.896 30.950 31.823 0.037 0.000 0.642 180 V HN 0.515 nan 8.190 nan 0.000 0.446 181 R N -0.475 120.000 120.500 -0.042 0.000 2.244 181 R HA -0.224 4.109 4.340 -0.012 0.000 0.252 181 R C 1.906 178.037 176.300 -0.282 0.000 1.177 181 R CA 2.090 58.078 56.100 -0.186 0.000 1.004 181 R CB -0.542 29.573 30.300 -0.308 0.000 0.873 181 R HN 0.548 nan 8.270 nan 0.000 0.469 182 F N -1.093 118.896 119.950 0.066 0.000 2.678 182 F HA 0.168 4.687 4.527 -0.013 0.000 0.291 182 F C 2.372 178.260 175.800 0.146 0.000 1.123 182 F CA -0.036 58.045 58.000 0.136 0.000 1.395 182 F CB -0.049 39.069 39.000 0.197 0.000 1.121 182 F HN -0.137 nan 8.300 nan 0.000 0.592 183 M N 0.542 120.218 119.600 0.127 0.000 2.066 183 M HA -0.191 4.282 4.480 -0.012 0.000 0.259 183 M C 2.211 178.554 176.300 0.071 0.000 1.074 183 M CA 1.926 57.190 55.300 -0.060 0.000 1.114 183 M CB -0.726 31.685 32.600 -0.315 0.000 1.306 183 M HN 0.221 nan 8.290 nan 0.000 0.411 184 I N -1.359 119.244 120.570 0.054 0.000 3.369 184 I HA -0.030 4.133 4.170 -0.012 0.000 0.288 184 I C 0.308 176.459 176.117 0.057 0.000 1.321 184 I CA 0.363 61.697 61.300 0.058 0.000 1.358 184 I CB -0.592 37.438 38.000 0.049 0.000 1.038 184 I HN 0.111 nan 8.210 nan 0.000 0.516 185 D N 1.900 122.357 120.400 0.096 0.000 2.232 185 D HA 0.227 4.860 4.640 -0.012 0.000 0.242 185 D C -1.765 174.608 176.300 0.122 0.000 1.093 185 D CA -1.893 52.177 54.000 0.118 0.000 0.845 185 D CB 2.253 43.153 40.800 0.166 0.000 1.124 185 D HN -0.070 nan 8.370 nan 0.000 0.467 186 P HA -0.142 nan 4.420 nan 0.000 0.214 186 P C 0.645 177.916 177.300 -0.047 0.000 1.163 186 P CA 1.443 64.495 63.100 -0.081 0.000 0.883 186 P CB 0.098 31.655 31.700 -0.238 0.000 0.788 187 H N -1.765 117.352 119.070 0.079 0.000 2.492 187 H HA -0.071 4.478 4.556 -0.012 0.000 0.296 187 H C 0.863 176.266 175.328 0.126 0.000 1.095 187 H CA 0.865 56.963 56.048 0.083 0.000 1.281 187 H CB -0.802 29.009 29.762 0.081 0.000 1.374 187 H HN 0.195 nan 8.280 nan 0.000 0.545 188 D N 1.285 121.857 120.400 0.287 0.000 2.280 188 D HA -0.020 4.613 4.640 -0.012 0.000 0.243 188 D C -0.060 176.364 176.300 0.207 0.000 1.129 188 D CA -0.247 53.921 54.000 0.281 0.000 0.848 188 D CB 0.880 41.915 40.800 0.392 0.000 1.107 188 D HN 0.537 nan 8.370 nan 0.000 0.471 189 E N 2.978 123.279 120.200 0.168 0.000 2.335 189 E HA 0.142 4.485 4.350 -0.012 0.000 0.191 189 E C 0.322 176.975 176.600 0.089 0.000 1.077 189 E CA -0.332 56.138 56.400 0.117 0.000 1.010 189 E CB 0.397 30.153 29.700 0.093 0.000 1.141 189 E HN 0.128 nan 8.360 nan 0.000 0.452 190 R N 1.820 122.381 120.500 0.103 0.000 2.390 190 R HA 0.146 4.479 4.340 -0.012 0.000 0.291 190 R C 0.516 176.923 176.300 0.178 0.000 1.070 190 R CA 0.041 56.150 56.100 0.016 0.000 1.014 190 R CB 0.944 31.101 30.300 -0.237 0.000 1.007 190 R HN 0.199 nan 8.270 nan 0.000 0.466 191 T N -1.294 113.319 114.554 0.098 0.000 2.849 191 T HA 0.128 4.471 4.350 -0.012 0.000 0.276 191 T C 0.608 175.467 174.700 0.265 0.000 0.971 191 T CA -0.820 61.367 62.100 0.144 0.000 0.949 191 T CB 0.864 69.770 68.868 0.064 0.000 1.093 191 T HN 0.374 nan 8.240 nan 0.000 0.545 192 D N 0.378 120.886 120.400 0.181 0.000 2.117 192 D HA -0.077 4.556 4.640 -0.012 0.000 0.198 192 D C 2.188 178.602 176.300 0.191 0.000 0.982 192 D CA 1.126 55.236 54.000 0.184 0.000 0.828 192 D CB -0.083 40.756 40.800 0.064 0.000 0.967 192 D HN 0.800 nan 8.370 nan 0.000 0.464 193 E N 0.897 121.162 120.200 0.108 0.000 2.347 193 E HA -0.143 4.200 4.350 -0.012 0.000 0.196 193 E C 0.860 177.513 176.600 0.088 0.000 1.008 193 E CA 0.702 57.160 56.400 0.095 0.000 0.852 193 E CB -0.240 29.473 29.700 0.022 0.000 0.783 193 E HN 0.329 nan 8.360 nan 0.000 0.505 194 D N 0.564 120.980 120.400 0.028 0.000 2.123 194 D HA -0.106 4.527 4.640 -0.012 0.000 0.200 194 D C 1.647 177.837 176.300 -0.184 0.000 0.976 194 D CA 0.961 54.883 54.000 -0.130 0.000 0.831 194 D CB -0.303 40.333 40.800 -0.274 0.000 0.974 194 D HN 0.313 nan 8.370 nan 0.000 0.469 195 Y N -0.441 119.823 120.300 -0.061 0.000 2.373 195 Y HA -0.141 4.401 4.550 -0.014 0.000 0.293 195 Y C 2.163 178.016 175.900 -0.077 0.000 1.129 195 Y CA 0.436 58.483 58.100 -0.088 0.000 1.226 195 Y CB -0.457 37.955 38.460 -0.079 0.000 1.000 195 Y HN 0.029 nan 8.280 nan 0.000 0.549 196 Y N 1.254 121.568 120.300 0.023 0.000 2.352 196 Y HA -0.165 4.381 4.550 -0.006 0.000 0.292 196 Y C 1.840 177.692 175.900 -0.080 0.000 1.136 196 Y CA 1.230 59.302 58.100 -0.046 0.000 1.227 196 Y CB 0.051 38.497 38.460 -0.024 0.000 0.991 196 Y HN 0.027 nan 8.280 nan 0.000 0.545 197 E N -0.007 120.188 120.200 -0.008 0.000 2.358 197 E HA -0.052 4.291 4.350 -0.012 0.000 0.195 197 E C 1.924 178.424 176.600 -0.167 0.000 1.010 197 E CA 0.711 57.064 56.400 -0.078 0.000 0.856 197 E CB 0.034 29.712 29.700 -0.036 0.000 0.795 197 E HN 0.567 nan 8.360 nan 0.000 0.504 198 L N 0.048 121.159 121.223 -0.188 0.000 2.357 198 L HA 0.196 4.529 4.340 -0.012 0.000 0.211 198 L C 1.775 178.514 176.870 -0.219 0.000 1.075 198 L CA 0.544 55.268 54.840 -0.193 0.000 0.830 198 L CB 0.135 42.079 42.059 -0.192 0.000 0.996 198 L HN 0.053 nan 8.230 nan 0.000 0.467 199 I N -3.720 116.683 120.570 -0.279 0.000 3.114 199 I HA 0.399 4.562 4.170 -0.012 0.000 0.326 199 I C 0.339 176.104 176.117 -0.585 0.000 1.510 199 I CA -0.282 60.817 61.300 -0.335 0.000 0.918 199 I CB 0.259 38.118 38.000 -0.236 0.000 1.561 199 I HN -0.046 nan 8.210 nan 0.000 0.565 200 G N 1.962 110.265 108.800 -0.829 0.000 4.637 200 G HA2 0.515 4.468 3.960 -0.012 0.000 0.308 200 G HA3 0.515 4.468 3.960 -0.012 0.000 0.308 200 G C -0.833 173.540 174.900 -0.879 0.000 1.377 200 G CA -0.100 44.171 45.100 -1.382 0.000 1.176 200 G HN 0.554 nan 8.290 nan 0.000 0.601 201 D N -1.971 118.107 120.400 -0.538 0.000 2.579 201 D HA 0.189 4.822 4.640 -0.012 0.000 0.257 201 D C -0.032 176.253 176.300 -0.025 0.000 1.176 201 D CA -0.871 53.027 54.000 -0.169 0.000 0.914 201 D CB 0.638 41.364 40.800 -0.125 0.000 1.431 201 D HN -0.157 nan 8.370 nan 0.000 0.454 202 D N -0.452 120.010 120.400 0.103 0.000 2.403 202 D HA -0.062 4.571 4.640 -0.012 0.000 0.227 202 D C 0.092 176.478 176.300 0.142 0.000 0.995 202 D CA 0.732 54.825 54.000 0.155 0.000 0.928 202 D CB 0.215 41.087 40.800 0.120 0.000 0.887 202 D HN 0.356 nan 8.370 nan 0.000 0.529 203 D N -0.457 120.005 120.400 0.104 0.000 2.417 203 D HA 0.073 4.706 4.640 -0.012 0.000 0.207 203 D C 1.412 177.806 176.300 0.157 0.000 1.075 203 D CA 0.140 54.237 54.000 0.161 0.000 0.851 203 D CB 0.890 41.738 40.800 0.080 0.000 0.976 203 D HN 0.115 nan 8.370 nan 0.000 0.505 204 G N 0.651 109.467 108.800 0.027 0.000 2.975 204 G HA2 0.107 4.060 3.960 -0.012 0.000 0.159 204 G HA3 0.107 4.060 3.960 -0.012 0.000 0.159 204 G C 1.157 176.068 174.900 0.017 0.000 1.525 204 G CA -0.017 45.024 45.100 -0.099 0.000 1.075 204 G HN 0.028 nan 8.290 nan 0.000 0.574 205 V N -0.020 119.818 119.914 -0.127 0.000 2.469 205 V HA -0.116 3.997 4.120 -0.012 0.000 0.251 205 V C 2.467 178.740 176.094 0.298 0.000 1.064 205 V CA 1.920 64.243 62.300 0.039 0.000 1.066 205 V CB -0.720 31.063 31.823 -0.066 0.000 0.667 205 V HN 0.533 nan 8.190 nan 0.000 0.461 206 F N 0.505 120.517 119.950 0.103 0.000 2.293 206 F HA 0.008 4.525 4.527 -0.018 0.000 0.300 206 F C 2.308 178.161 175.800 0.088 0.000 1.086 206 F CA 0.467 58.516 58.000 0.083 0.000 1.375 206 F CB -0.551 38.480 39.000 0.052 0.000 1.045 206 F HN 0.377 nan 8.300 nan 0.000 0.516 207 G N -0.807 108.194 108.800 0.336 0.000 2.679 207 G HA2 -0.192 3.761 3.960 -0.012 0.000 0.212 207 G HA3 -0.192 3.761 3.960 -0.012 0.000 0.212 207 G C 0.369 175.203 174.900 -0.110 0.000 1.137 207 G CA -0.092 45.083 45.100 0.124 0.000 0.787 207 G HN 0.339 nan 8.290 nan 0.000 0.534 208 C N 1.622 121.006 119.300 0.140 0.000 2.624 208 C HA 0.473 4.926 4.460 -0.012 0.000 0.397 208 C C 1.420 176.414 174.990 0.007 0.000 1.331 208 C CA -0.519 58.539 59.018 0.066 0.000 1.716 208 C CB -0.984 26.957 27.740 0.334 0.000 2.452 208 C HN 0.447 nan 8.230 nan 0.000 0.586 209 M N 4.999 124.552 119.600 -0.079 0.000 2.853 209 M HA 0.075 4.548 4.480 -0.012 0.000 0.274 209 M C 1.112 177.404 176.300 -0.013 0.000 1.289 209 M CA 0.065 55.338 55.300 -0.046 0.000 1.031 209 M CB -0.744 31.808 32.600 -0.080 0.000 1.352 209 M HN 0.831 nan 8.290 nan 0.000 0.485 210 T N 1.326 115.893 114.554 0.021 0.000 3.397 210 T HA -0.174 4.170 4.350 -0.012 0.000 0.401 210 T C 1.046 175.758 174.700 0.021 0.000 0.769 210 T CA 0.442 62.562 62.100 0.032 0.000 1.981 210 T CB -1.261 67.624 68.868 0.027 0.000 1.714 210 T HN 0.529 nan 8.240 nan 0.000 0.632 211 L N -0.300 120.933 121.223 0.017 0.000 2.376 211 L HA 0.123 4.456 4.340 -0.012 0.000 0.219 211 L C 1.787 178.679 176.870 0.037 0.000 1.133 211 L CA 0.666 55.514 54.840 0.014 0.000 0.816 211 L CB -0.280 41.778 42.059 -0.002 0.000 0.933 211 L HN 0.561 nan 8.230 nan 0.000 0.449 212 L N -0.556 120.702 121.223 0.059 0.000 3.839 212 L HA -0.328 4.005 4.340 -0.012 0.000 0.416 212 L C 1.634 178.567 176.870 0.104 0.000 1.195 212 L CA 0.188 55.084 54.840 0.094 0.000 0.946 212 L CB -1.488 40.622 42.059 0.085 0.000 1.891 212 L HN 0.346 nan 8.230 nan 0.000 0.963 213 A N -0.845 122.022 122.820 0.078 0.000 1.975 213 A HA -0.081 4.232 4.320 -0.012 0.000 0.215 213 A C 2.224 179.852 177.584 0.073 0.000 1.170 213 A CA 1.073 53.146 52.037 0.060 0.000 0.656 213 A CB -0.394 18.627 19.000 0.035 0.000 0.821 213 A HN 0.781 nan 8.150 nan 0.000 0.449 214 C N -1.449 117.911 119.300 0.100 0.000 2.455 214 C HA -0.116 4.337 4.460 -0.012 0.000 0.281 214 C C 2.545 177.607 174.990 0.119 0.000 1.237 214 C CA 1.397 60.482 59.018 0.111 0.000 1.726 214 C CB -1.728 26.096 27.740 0.140 0.000 2.068 214 C HN 0.736 nan 8.230 nan 0.000 0.466 215 H N 1.779 120.881 119.070 0.054 0.000 2.394 215 H HA -0.150 4.398 4.556 -0.013 0.000 0.297 215 H C 1.645 176.995 175.328 0.036 0.000 1.113 215 H CA 2.409 58.484 56.048 0.045 0.000 1.277 215 H CB -0.580 29.207 29.762 0.043 0.000 1.370 215 H HN 0.540 nan 8.280 nan 0.000 0.506 216 D N -0.640 119.744 120.400 -0.026 0.000 2.289 216 D HA -0.064 4.569 4.640 -0.012 0.000 0.207 216 D C 1.853 178.111 176.300 -0.070 0.000 0.966 216 D CA 1.272 55.217 54.000 -0.092 0.000 0.868 216 D CB 0.279 41.077 40.800 -0.003 0.000 0.943 216 D HN 0.498 nan 8.370 nan 0.000 0.514 217 V N -1.404 118.495 119.914 -0.026 0.000 3.621 217 V HA 0.198 4.311 4.120 -0.012 0.000 0.285 217 V C 1.112 177.204 176.094 -0.003 0.000 1.346 217 V CA -0.698 61.598 62.300 -0.007 0.000 1.104 217 V CB -0.699 31.135 31.823 0.019 0.000 0.913 217 V HN 0.020 nan 8.190 nan 0.000 0.432 218 C N 5.639 124.931 119.300 -0.014 0.000 2.638 218 C HA 0.257 4.710 4.460 -0.012 0.000 0.400 218 C C 0.402 175.387 174.990 -0.007 0.000 1.421 218 C CA -0.497 58.523 59.018 0.003 0.000 1.492 218 C CB 0.053 27.796 27.740 0.004 0.000 2.372 218 C HN 0.571 nan 8.230 nan 0.000 0.618 219 P HA -0.116 nan 4.420 nan 0.000 0.229 219 P C 0.729 178.031 177.300 0.003 0.000 1.150 219 P CA 1.284 64.388 63.100 0.008 0.000 0.765 219 P CB 0.199 31.910 31.700 0.019 0.000 0.783 220 K N -0.221 120.179 120.400 -0.001 0.000 2.402 220 K HA 0.143 4.456 4.320 -0.012 0.000 0.204 220 K C 0.098 176.697 176.600 -0.001 0.000 1.056 220 K CA -0.176 56.110 56.287 -0.001 0.000 1.069 220 K CB -0.264 32.230 32.500 -0.010 0.000 0.888 220 K HN -0.175 nan 8.250 nan 0.000 0.546 221 N N 1.145 119.837 118.700 -0.013 0.000 2.708 221 N HA -0.206 4.527 4.740 -0.012 0.000 0.255 221 N C -1.076 174.437 175.510 0.005 0.000 1.046 221 N CA 0.587 53.622 53.050 -0.026 0.000 0.715 221 N CB -1.370 37.105 38.487 -0.019 0.000 0.895 221 N HN 0.048 nan 8.380 nan 0.000 0.545 222 L N 0.958 122.196 121.223 0.024 0.000 2.448 222 L HA 0.480 4.813 4.340 -0.012 0.000 0.258 222 L C -0.937 176.023 176.870 0.150 0.000 1.104 222 L CA -1.335 53.544 54.840 0.064 0.000 0.800 222 L CB 0.033 42.123 42.059 0.051 0.000 1.241 222 L HN 0.046 nan 8.230 nan 0.000 0.472 223 P HA 0.159 nan 4.420 nan 0.000 0.227 223 P C 0.868 178.243 177.300 0.124 0.000 1.801 223 P CA 0.034 63.237 63.100 0.173 0.000 0.971 223 P CB 0.056 31.806 31.700 0.082 0.000 1.653 224 L N -0.960 120.396 121.223 0.221 0.000 2.081 224 L HA -0.239 4.094 4.340 -0.012 0.000 0.212 224 L C 2.839 179.712 176.870 0.004 0.000 1.080 224 L CA 1.448 56.371 54.840 0.139 0.000 0.754 224 L CB -1.155 41.026 42.059 0.202 0.000 0.893 224 L HN 0.162 nan 8.230 nan 0.000 0.433 225 Q N 0.828 120.461 119.800 -0.278 0.000 1.967 225 Q HA -0.272 4.061 4.340 -0.012 0.000 0.210 225 Q C 2.365 178.255 176.000 -0.182 0.000 1.005 225 Q CA 3.049 58.571 55.803 -0.468 0.000 0.862 225 Q CB -0.245 27.818 28.738 -1.125 0.000 0.939 225 Q HN 0.649 nan 8.270 nan 0.000 0.417 226 S N -0.483 115.130 115.700 -0.145 0.000 2.377 226 S HA -0.036 4.428 4.470 -0.012 0.000 0.223 226 S C 1.927 176.554 174.600 0.045 0.000 1.030 226 S CA 0.942 59.117 58.200 -0.041 0.000 0.970 226 S CB -0.192 62.980 63.200 -0.047 0.000 0.830 226 S HN 0.138 nan 8.310 nan 0.000 0.473 227 K N 1.845 122.278 120.400 0.055 0.000 2.032 227 K HA 0.137 4.450 4.320 -0.012 0.000 0.209 227 K C 1.866 178.554 176.600 0.146 0.000 1.048 227 K CA 1.591 57.964 56.287 0.143 0.000 0.927 227 K CB -0.924 31.638 32.500 0.104 0.000 0.712 227 K HN 0.517 nan 8.250 nan 0.000 0.441 228 I N -0.011 120.611 120.570 0.087 0.000 2.361 228 I HA -0.274 3.889 4.170 -0.012 0.000 0.251 228 I C 2.104 178.272 176.117 0.084 0.000 1.133 228 I CA 1.118 62.465 61.300 0.078 0.000 1.413 228 I CB -0.277 37.774 38.000 0.085 0.000 1.073 228 I HN 0.169 nan 8.210 nan 0.000 0.424 229 A N 0.373 123.246 122.820 0.087 0.000 1.872 229 A HA -0.253 4.060 4.320 -0.012 0.000 0.214 229 A C 2.287 179.950 177.584 0.131 0.000 1.187 229 A CA 1.307 53.398 52.037 0.090 0.000 0.614 229 A CB -0.955 18.082 19.000 0.062 0.000 0.826 229 A HN 0.496 nan 8.150 nan 0.000 0.442 230 Y N 0.601 120.905 120.300 0.007 0.000 2.081 230 Y HA -0.233 4.310 4.550 -0.011 0.000 0.280 230 Y C 1.962 177.868 175.900 0.011 0.000 1.163 230 Y CA 1.859 59.961 58.100 0.002 0.000 1.135 230 Y CB -0.864 37.588 38.460 -0.013 0.000 0.970 230 Y HN 0.226 nan 8.280 nan 0.000 0.498 231 L N 1.007 122.109 121.223 -0.202 0.000 2.013 231 L HA -0.236 4.097 4.340 -0.012 0.000 0.212 231 L C 2.705 179.503 176.870 -0.120 0.000 1.073 231 L CA 2.506 57.163 54.840 -0.306 0.000 0.753 231 L CB -0.958 41.013 42.059 -0.146 0.000 0.890 231 L HN 0.317 nan 8.230 nan 0.000 0.432 232 R N -0.673 119.838 120.500 0.018 0.000 2.094 232 R HA -0.186 4.147 4.340 -0.012 0.000 0.239 232 R C 2.472 178.836 176.300 0.107 0.000 1.137 232 R CA 1.966 58.142 56.100 0.127 0.000 0.943 232 R CB -0.277 30.106 30.300 0.138 0.000 0.850 232 R HN 0.349 nan 8.270 nan 0.000 0.433 233 R N 0.171 120.710 120.500 0.064 0.000 2.139 233 R HA -0.170 4.163 4.340 -0.012 0.000 0.243 233 R C 2.107 178.432 176.300 0.042 0.000 1.145 233 R CA 1.881 58.019 56.100 0.062 0.000 0.976 233 R CB -0.089 30.265 30.300 0.091 0.000 0.866 233 R HN 0.352 nan 8.270 nan 0.000 0.449 234 K N -0.270 120.120 120.400 -0.018 0.000 2.063 234 K HA 0.063 4.376 4.320 -0.012 0.000 0.204 234 K C 2.036 178.666 176.600 0.050 0.000 1.039 234 K CA 0.649 56.919 56.287 -0.028 0.000 0.957 234 K CB -0.061 32.344 32.500 -0.158 0.000 0.764 234 K HN 0.022 nan 8.250 nan 0.000 0.447 235 M N 1.324 120.980 119.600 0.094 0.000 2.260 235 M HA -0.113 4.360 4.480 -0.012 0.000 0.261 235 M C 2.269 178.818 176.300 0.414 0.000 1.066 235 M CA 1.077 56.532 55.300 0.257 0.000 1.082 235 M CB -0.910 31.801 32.600 0.186 0.000 1.388 235 M HN 0.023 nan 8.290 nan 0.000 0.419 236 V N 0.123 120.231 119.914 0.324 0.000 2.951 236 V HA -0.089 4.024 4.120 -0.012 0.000 0.255 236 V C 2.141 178.297 176.094 0.103 0.000 1.088 236 V CA 1.802 64.245 62.300 0.238 0.000 1.109 236 V CB -0.184 31.689 31.823 0.083 0.000 0.724 236 V HN 0.622 nan 8.190 nan 0.000 0.471 237 S N -1.135 114.608 115.700 0.070 0.000 2.535 237 S HA 0.183 4.646 4.470 -0.012 0.000 0.214 237 S C 0.612 175.204 174.600 -0.012 0.000 0.980 237 S CA -0.064 58.148 58.200 0.020 0.000 0.907 237 S CB -0.125 63.086 63.200 0.019 0.000 0.790 237 S HN 0.226 nan 8.310 nan 0.000 0.510 238 V N 3.402 123.301 119.914 -0.024 0.000 2.788 238 V HA 0.167 4.280 4.120 -0.012 0.000 0.307 238 V C 0.753 176.734 176.094 -0.189 0.000 1.069 238 V CA 0.394 62.627 62.300 -0.112 0.000 1.173 238 V CB -0.837 30.884 31.823 -0.171 0.000 0.925 238 V HN 0.830 nan 8.190 nan 0.000 0.492 239 N N 0.000 118.607 118.700 -0.154 0.000 1.763 239 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 239 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 239 N CB 0.000 38.364 38.487 -0.205 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667