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 1toa_1_B DATA FIRST_RESID 32 DATA SEQUENCE GKPLVVTTIG MIADAVKNIA QGDVHLKGLM GPGVDPHLYT ATAGDVEWLG DATA SEQUENCE NADLILYNGL HLETKMGEVF SKLRGSRLVV AVSETIPVSQ RLSLEEAEFD DATA SEQUENCE PHVWFDVKLW SYSVKAVYES LCKLLPGKTR EFTQRYQAYQ QQLDKLDAYV DATA SEQUENCE RRKAQSLPAE RRVLVTAHDA FGYFSRAYGF EVKGLQGVST ASEASAHDMQ DATA SEQUENCE ELAAFIAQRK LPAIFIESSI PHKNVEALRD AVQARGHVVQ IGGELFSDAM DATA SEQUENCE GDAGTSEGTY VGMVTHNIDT IVAALAR 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 32 G C 0.000 174.957 174.900 0.094 0.000 0.946 32 G CA 0.000 45.152 45.100 0.086 0.000 0.502 33 K N 1.320 121.804 120.400 0.141 0.000 2.144 33 K HA 0.464 4.784 4.320 0.000 0.000 0.270 33 K C -2.047 174.656 176.600 0.173 0.000 1.005 33 K CA -1.293 55.035 56.287 0.068 0.000 0.932 33 K CB 1.552 33.946 32.500 -0.177 0.000 1.021 33 K HN 0.343 nan 8.250 nan 0.000 0.462 34 P HA 0.052 nan 4.420 nan 0.000 0.274 34 P C -1.064 176.349 177.300 0.189 0.000 1.237 34 P CA -0.554 62.626 63.100 0.134 0.000 0.793 34 P CB 0.629 32.379 31.700 0.084 0.000 0.977 35 L N 2.808 124.139 121.223 0.180 0.000 2.282 35 L HA 0.364 4.704 4.340 0.000 0.000 0.288 35 L C -0.879 176.067 176.870 0.127 0.000 1.033 35 L CA -0.537 54.422 54.840 0.198 0.000 0.807 35 L CB 1.214 43.397 42.059 0.208 0.000 1.209 35 L HN 0.055 nan 8.230 nan 0.000 0.423 36 V N 6.064 126.035 119.914 0.094 0.000 2.417 36 V HA 0.523 4.643 4.120 0.000 0.000 0.291 36 V C -0.334 175.779 176.094 0.033 0.000 1.024 36 V CA -0.637 61.687 62.300 0.040 0.000 0.861 36 V CB 1.721 33.536 31.823 -0.014 0.000 0.985 36 V HN 0.549 nan 8.190 nan 0.000 0.436 37 V N 4.562 124.501 119.914 0.042 0.000 2.417 37 V HA 0.670 4.790 4.120 0.000 0.000 0.291 37 V C 0.305 176.405 176.094 0.011 0.000 1.024 37 V CA -0.320 61.996 62.300 0.027 0.000 0.861 37 V CB 2.067 33.951 31.823 0.101 0.000 0.985 37 V HN 1.036 nan 8.190 nan 0.000 0.436 38 T N 0.038 114.572 114.554 -0.033 0.000 2.930 38 T HA 0.574 4.924 4.350 0.000 0.000 0.290 38 T C 0.743 175.419 174.700 -0.040 0.000 1.052 38 T CA 0.161 62.241 62.100 -0.033 0.000 1.017 38 T CB 2.036 70.862 68.868 -0.070 0.000 1.137 38 T HN 0.688 nan 8.240 nan 0.000 0.511 39 T N 0.007 114.548 114.554 -0.022 0.000 3.401 39 T HA 0.291 4.641 4.350 0.000 0.000 0.225 39 T C 1.253 175.859 174.700 -0.156 0.000 0.961 39 T CA 0.136 62.201 62.100 -0.058 0.000 1.429 39 T CB -0.914 67.985 68.868 0.051 0.000 1.213 39 T HN 0.900 nan 8.240 nan 0.000 0.440 40 I N 0.912 121.386 120.570 -0.160 0.000 2.696 40 I HA 0.614 4.784 4.170 0.000 0.000 0.284 40 I C 1.815 177.799 176.117 -0.222 0.000 1.129 40 I CA -0.638 60.514 61.300 -0.246 0.000 1.410 40 I CB 0.566 38.338 38.000 -0.379 0.000 1.399 40 I HN 0.362 nan 8.210 nan 0.000 0.579 41 G N 4.307 112.964 108.800 -0.238 0.000 2.448 41 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 41 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 41 G C 1.212 176.015 174.900 -0.162 0.000 1.127 41 G CA 0.695 45.682 45.100 -0.188 0.000 0.766 41 G HN 0.702 nan 8.290 nan 0.000 0.552 42 M N 0.270 119.722 119.600 -0.246 0.000 2.213 42 M HA 0.121 4.601 4.480 0.000 0.000 0.263 42 M C 2.327 178.655 176.300 0.047 0.000 1.062 42 M CA 1.030 56.223 55.300 -0.178 0.000 1.105 42 M CB -0.384 31.870 32.600 -0.576 0.000 1.385 42 M HN 0.209 nan 8.290 nan 0.000 0.417 43 I N -0.672 119.911 120.570 0.021 0.000 2.333 43 I HA -0.180 3.990 4.170 0.000 0.000 0.246 43 I C 2.495 178.590 176.117 -0.037 0.000 1.106 43 I CA 0.927 62.250 61.300 0.039 0.000 1.411 43 I CB -0.615 37.380 38.000 -0.008 0.000 1.082 43 I HN 0.250 nan 8.210 nan 0.000 0.420 44 A N 0.519 123.296 122.820 -0.071 0.000 1.940 44 A HA -0.321 3.999 4.320 0.000 0.000 0.219 44 A C 1.948 179.481 177.584 -0.085 0.000 1.176 44 A CA 2.430 54.413 52.037 -0.090 0.000 0.631 44 A CB -0.800 18.136 19.000 -0.107 0.000 0.814 44 A HN 0.459 nan 8.150 nan 0.000 0.446 45 D N -0.478 119.893 120.400 -0.048 0.000 2.117 45 D HA -0.037 4.603 4.640 0.000 0.000 0.197 45 D C 2.047 178.275 176.300 -0.120 0.000 0.987 45 D CA 1.526 55.508 54.000 -0.029 0.000 0.829 45 D CB -0.151 40.706 40.800 0.095 0.000 0.961 45 D HN 0.371 nan 8.370 nan 0.000 0.460 46 A N -0.299 122.481 122.820 -0.067 0.000 1.898 46 A HA -0.096 4.224 4.320 0.000 0.000 0.216 46 A C 2.431 179.859 177.584 -0.260 0.000 1.181 46 A CA 1.375 53.304 52.037 -0.179 0.000 0.620 46 A CB -0.737 18.268 19.000 0.008 0.000 0.819 46 A HN 0.213 nan 8.150 nan 0.000 0.442 47 V N 0.212 120.014 119.914 -0.186 0.000 2.343 47 V HA -0.280 3.840 4.120 0.000 0.000 0.247 47 V C 2.432 178.400 176.094 -0.210 0.000 1.051 47 V CA 2.344 64.524 62.300 -0.200 0.000 1.036 47 V CB -0.706 31.024 31.823 -0.155 0.000 0.654 47 V HN 0.543 nan 8.190 nan 0.000 0.451 48 K N 0.187 120.475 120.400 -0.186 0.000 2.032 48 K HA -0.167 4.153 4.320 0.000 0.000 0.209 48 K C 2.055 178.538 176.600 -0.195 0.000 1.048 48 K CA 1.663 57.853 56.287 -0.161 0.000 0.927 48 K CB -0.308 32.115 32.500 -0.128 0.000 0.712 48 K HN 0.476 nan 8.250 nan 0.000 0.441 49 N N 0.622 119.131 118.700 -0.318 0.000 2.270 49 N HA -0.072 4.668 4.740 0.000 0.000 0.181 49 N C 1.865 177.220 175.510 -0.259 0.000 1.016 49 N CA 1.075 53.903 53.050 -0.370 0.000 0.870 49 N CB 0.073 38.056 38.487 -0.840 0.000 0.979 49 N HN 0.183 nan 8.380 nan 0.000 0.431 50 I N 0.447 120.857 120.570 -0.267 0.000 2.429 50 I HA -0.026 4.145 4.170 0.000 0.000 0.247 50 I C 2.212 178.186 176.117 -0.237 0.000 1.099 50 I CA 0.485 61.683 61.300 -0.170 0.000 1.422 50 I CB -0.030 37.878 38.000 -0.154 0.000 1.112 50 I HN -0.023 nan 8.210 nan 0.000 0.430 51 A N -0.856 121.761 122.820 -0.338 0.000 2.044 51 A HA 0.032 4.352 4.320 0.000 0.000 0.213 51 A C 1.278 178.841 177.584 -0.035 0.000 1.169 51 A CA 0.175 52.022 52.037 -0.316 0.000 0.724 51 A CB 0.056 18.830 19.000 -0.377 0.000 0.840 51 A HN 0.413 nan 8.150 nan 0.000 0.463 52 Q N -2.063 117.696 119.800 -0.068 0.000 1.795 52 Q HA -0.270 4.071 4.340 0.000 0.000 0.404 52 Q C 1.244 177.228 176.000 -0.027 0.000 0.847 52 Q CA 1.823 57.606 55.803 -0.033 0.000 0.799 52 Q CB -1.812 26.931 28.738 0.007 0.000 3.822 52 Q HN 0.749 nan 8.270 nan 0.000 0.742 53 G N 0.835 109.630 108.800 -0.009 0.000 3.026 53 G HA2 -0.018 3.942 3.960 0.000 0.000 0.208 53 G HA3 -0.018 3.942 3.960 0.000 0.000 0.208 53 G C 0.512 175.389 174.900 -0.040 0.000 1.169 53 G CA 0.623 45.705 45.100 -0.031 0.000 0.788 53 G HN 0.372 nan 8.290 nan 0.000 0.533 54 D N 0.084 120.498 120.400 0.023 0.000 2.363 54 D HA 0.017 4.657 4.640 0.000 0.000 0.220 54 D C 1.235 177.538 176.300 0.004 0.000 0.994 54 D CA 0.710 54.744 54.000 0.057 0.000 0.890 54 D CB 0.650 41.589 40.800 0.232 0.000 0.906 54 D HN 0.367 nan 8.370 nan 0.000 0.530 55 V N -2.398 117.477 119.914 -0.065 0.000 3.159 55 V HA 0.463 4.583 4.120 0.000 0.000 0.308 55 V C -1.018 174.969 176.094 -0.178 0.000 1.190 55 V CA -1.093 61.148 62.300 -0.099 0.000 1.037 55 V CB 2.104 33.912 31.823 -0.025 0.000 1.060 55 V HN -0.132 nan 8.190 nan 0.000 0.437 56 H N 2.163 121.254 119.070 0.035 0.000 2.527 56 H HA 0.734 5.291 4.556 0.000 0.000 0.321 56 H C -0.530 174.804 175.328 0.011 0.000 1.087 56 H CA -0.160 55.910 56.048 0.036 0.000 1.337 56 H CB 1.641 31.450 29.762 0.079 0.000 1.440 56 H HN 0.738 nan 8.280 nan 0.000 0.490 57 L N 3.325 124.593 121.223 0.075 0.000 2.333 57 L HA 0.449 4.789 4.340 0.000 0.000 0.280 57 L C -1.016 175.801 176.870 -0.088 0.000 1.004 57 L CA -0.921 53.911 54.840 -0.014 0.000 0.820 57 L CB 1.193 43.219 42.059 -0.055 0.000 1.247 57 L HN 0.473 nan 8.230 nan 0.000 0.416 58 K N 3.487 123.794 120.400 -0.155 0.000 2.502 58 K HA 0.765 5.085 4.320 0.000 0.000 0.254 58 K C -0.596 175.838 176.600 -0.276 0.000 0.947 58 K CA -0.287 55.790 56.287 -0.350 0.000 0.834 58 K CB 1.584 33.684 32.500 -0.667 0.000 1.112 58 K HN 0.735 nan 8.250 nan 0.000 0.427 59 G N 4.493 113.137 108.800 -0.261 0.000 2.322 59 G HA2 0.317 4.277 3.960 0.000 0.000 0.309 59 G HA3 0.317 4.277 3.960 0.000 0.000 0.309 59 G C 0.391 175.146 174.900 -0.241 0.000 1.121 59 G CA -0.663 44.311 45.100 -0.210 0.000 0.886 59 G HN 0.703 nan 8.290 nan 0.000 0.447 60 L N 1.699 122.792 121.223 -0.216 0.000 2.240 60 L HA 0.184 4.524 4.340 0.000 0.000 0.211 60 L C 1.111 177.796 176.870 -0.308 0.000 1.106 60 L CA 0.897 55.606 54.840 -0.219 0.000 0.793 60 L CB -0.167 41.804 42.059 -0.147 0.000 0.927 60 L HN 0.411 nan 8.230 nan 0.000 0.446 61 M N -0.254 119.140 119.600 -0.343 0.000 2.078 61 M HA 0.396 4.877 4.480 0.000 0.000 0.320 61 M C 0.226 176.394 176.300 -0.221 0.000 0.969 61 M CA -0.228 54.848 55.300 -0.375 0.000 0.929 61 M CB 1.722 34.042 32.600 -0.467 0.000 1.504 61 M HN -0.061 nan 8.290 nan 0.000 0.419 62 G N 2.650 111.360 108.800 -0.150 0.000 2.606 62 G HA2 0.679 4.639 3.960 0.000 0.000 0.262 62 G HA3 0.679 4.639 3.960 0.000 0.000 0.262 62 G C -2.901 171.953 174.900 -0.077 0.000 1.394 62 G CA -1.486 43.548 45.100 -0.110 0.000 1.044 62 G HN 0.321 nan 8.290 nan 0.000 0.553 63 P HA 0.186 nan 4.420 nan 0.000 0.264 63 P C 0.862 178.180 177.300 0.030 0.000 1.183 63 P CA 1.707 64.801 63.100 -0.011 0.000 0.763 63 P CB 0.796 32.492 31.700 -0.007 0.000 0.807 64 G N 1.118 109.963 108.800 0.075 0.000 2.184 64 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 64 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 64 G C 0.159 175.100 174.900 0.068 0.000 0.975 64 G CA 0.027 45.177 45.100 0.083 0.000 0.642 64 G HN 0.537 nan 8.290 nan 0.000 0.536 65 V N 1.678 121.616 119.914 0.040 0.000 2.530 65 V HA 0.409 4.529 4.120 0.000 0.000 0.282 65 V C 0.278 176.400 176.094 0.047 0.000 1.048 65 V CA -0.448 61.878 62.300 0.044 0.000 0.997 65 V CB 1.771 33.577 31.823 -0.029 0.000 0.987 65 V HN 0.343 nan 8.190 nan 0.000 0.477 66 D N 7.658 128.116 120.400 0.095 0.000 2.347 66 D HA 0.226 4.867 4.640 0.000 0.000 0.235 66 D C -1.325 175.032 176.300 0.096 0.000 1.149 66 D CA -1.920 52.143 54.000 0.105 0.000 0.850 66 D CB 2.171 43.042 40.800 0.119 0.000 1.061 66 D HN 0.265 nan 8.370 nan 0.000 0.487 67 P HA -0.152 nan 4.420 nan 0.000 0.221 67 P C 1.114 178.390 177.300 -0.040 0.000 1.150 67 P CA 0.945 64.002 63.100 -0.071 0.000 0.800 67 P CB 0.313 31.906 31.700 -0.178 0.000 0.787 68 H N -0.021 119.102 119.070 0.088 0.000 2.387 68 H HA 0.045 4.601 4.556 -0.000 0.000 0.299 68 H C 2.004 177.362 175.328 0.050 0.000 1.090 68 H CA 1.069 57.151 56.048 0.056 0.000 1.332 68 H CB -0.399 29.398 29.762 0.059 0.000 1.386 68 H HN 0.225 nan 8.280 nan 0.000 0.516 69 L N -0.289 121.051 121.223 0.194 0.000 2.585 69 L HA 0.044 4.384 4.340 0.000 0.000 0.226 69 L C 0.390 177.323 176.870 0.104 0.000 1.113 69 L CA -0.304 54.610 54.840 0.123 0.000 0.876 69 L CB -0.074 42.045 42.059 0.099 0.000 1.072 69 L HN 0.061 nan 8.230 nan 0.000 0.468 70 Y N 2.132 122.436 120.300 0.008 0.000 2.713 70 Y HA -0.025 4.525 4.550 0.000 0.000 0.341 70 Y C 0.380 176.264 175.900 -0.027 0.000 1.167 70 Y CA 0.169 58.261 58.100 -0.012 0.000 1.503 70 Y CB 0.221 38.669 38.460 -0.020 0.000 1.199 70 Y HN -0.116 nan 8.280 nan 0.000 0.525 71 T N 7.130 121.424 114.554 -0.432 0.000 2.738 71 T HA 0.513 4.863 4.350 0.000 0.000 0.298 71 T C -0.007 174.385 174.700 -0.513 0.000 0.962 71 T CA -0.438 61.467 62.100 -0.325 0.000 0.972 71 T CB 0.325 69.058 68.868 -0.224 0.000 0.928 71 T HN 0.830 nan 8.240 nan 0.000 0.474 72 A N 4.074 126.735 122.820 -0.265 0.000 2.520 72 A HA 0.445 4.765 4.320 0.000 0.000 0.245 72 A C 1.150 178.649 177.584 -0.142 0.000 1.072 72 A CA -0.409 51.544 52.037 -0.141 0.000 0.761 72 A CB -0.212 18.750 19.000 -0.064 0.000 1.004 72 A HN 0.851 nan 8.150 nan 0.000 0.499 73 T N -0.331 114.166 114.554 -0.095 0.000 2.824 73 T HA 0.534 4.884 4.350 0.000 0.000 0.277 73 T C 1.373 176.067 174.700 -0.011 0.000 0.975 73 T CA -0.053 62.013 62.100 -0.058 0.000 0.966 73 T CB 1.150 70.003 68.868 -0.026 0.000 1.054 73 T HN 1.186 nan 8.240 nan 0.000 0.533 74 A N 0.661 123.475 122.820 -0.010 0.000 1.933 74 A HA 0.169 4.490 4.320 0.000 0.000 0.218 74 A C 2.450 180.049 177.584 0.024 0.000 1.175 74 A CA 1.718 53.753 52.037 -0.004 0.000 0.628 74 A CB -1.670 17.322 19.000 -0.013 0.000 0.814 74 A HN 1.094 nan 8.150 nan 0.000 0.444 75 G N -0.364 108.467 108.800 0.053 0.000 2.432 75 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 75 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 75 G C 1.142 176.174 174.900 0.219 0.000 1.135 75 G CA 1.148 46.312 45.100 0.107 0.000 0.767 75 G HN 0.454 nan 8.290 nan 0.000 0.550 76 D N 0.337 120.854 120.400 0.195 0.000 2.117 76 D HA -0.084 4.556 4.640 0.000 0.000 0.198 76 D C 2.769 179.183 176.300 0.190 0.000 0.982 76 D CA 0.696 54.836 54.000 0.235 0.000 0.828 76 D CB -0.377 40.528 40.800 0.176 0.000 0.967 76 D HN 0.188 nan 8.370 nan 0.000 0.464 77 V N 1.058 121.027 119.914 0.091 0.000 2.490 77 V HA -0.199 3.921 4.120 0.000 0.000 0.250 77 V C 2.388 178.512 176.094 0.050 0.000 1.061 77 V CA 1.498 63.824 62.300 0.044 0.000 1.064 77 V CB -0.381 31.439 31.823 -0.004 0.000 0.670 77 V HN 0.211 nan 8.190 nan 0.000 0.461 78 E N -1.056 119.165 120.200 0.036 0.000 2.047 78 E HA -0.232 4.118 4.350 0.000 0.000 0.191 78 E C 2.081 178.657 176.600 -0.041 0.000 0.987 78 E CA 1.496 57.869 56.400 -0.044 0.000 0.799 78 E CB -0.161 29.466 29.700 -0.122 0.000 0.752 78 E HN 0.702 nan 8.360 nan 0.000 0.449 79 W N 0.873 122.177 121.300 0.006 0.000 2.355 79 W HA -0.146 4.514 4.660 0.000 0.000 0.309 79 W C 2.203 178.736 176.519 0.022 0.000 1.206 79 W CA 0.761 58.114 57.345 0.012 0.000 1.284 79 W CB -0.259 29.212 29.460 0.018 0.000 1.145 79 W HN 0.129 nan 8.180 nan 0.000 0.502 80 L N -0.483 120.905 121.223 0.276 0.000 2.046 80 L HA -0.127 4.213 4.340 0.000 0.000 0.208 80 L C 2.581 179.528 176.870 0.130 0.000 1.077 80 L CA 1.469 56.424 54.840 0.191 0.000 0.747 80 L CB -1.399 40.751 42.059 0.152 0.000 0.896 80 L HN 0.123 nan 8.230 nan 0.000 0.432 81 G N -0.947 107.902 108.800 0.082 0.000 2.559 81 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 81 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 81 G C 1.257 176.174 174.900 0.027 0.000 1.126 81 G CA 0.334 45.459 45.100 0.041 0.000 0.778 81 G HN 0.321 nan 8.290 nan 0.000 0.543 82 N N 0.225 118.947 118.700 0.037 0.000 2.205 82 N HA 0.201 4.941 4.740 0.000 0.000 0.201 82 N C 0.852 176.405 175.510 0.072 0.000 1.128 82 N CA 0.116 53.177 53.050 0.017 0.000 0.867 82 N CB 0.758 39.211 38.487 -0.057 0.000 0.996 82 N HN 0.260 nan 8.380 nan 0.000 0.503 83 A N 0.561 123.448 122.820 0.111 0.000 2.388 83 A HA 0.203 4.523 4.320 0.000 0.000 0.257 83 A C 0.689 178.323 177.584 0.083 0.000 1.095 83 A CA -0.133 51.976 52.037 0.120 0.000 0.791 83 A CB 0.606 19.689 19.000 0.138 0.000 1.029 83 A HN 0.052 nan 8.150 nan 0.000 0.489 84 D N -0.046 120.401 120.400 0.078 0.000 2.327 84 D HA 0.106 4.746 4.640 0.000 0.000 0.205 84 D C -0.280 176.047 176.300 0.044 0.000 0.989 84 D CA 0.889 54.922 54.000 0.056 0.000 0.873 84 D CB 0.367 41.202 40.800 0.058 0.000 0.955 84 D HN 0.319 nan 8.370 nan 0.000 0.515 85 L N 0.928 122.178 121.223 0.045 0.000 2.470 85 L HA 0.410 4.750 4.340 0.000 0.000 0.268 85 L C -1.699 175.190 176.870 0.032 0.000 0.964 85 L CA -0.501 54.352 54.840 0.023 0.000 0.839 85 L CB 2.166 44.222 42.059 -0.005 0.000 1.276 85 L HN -0.238 nan 8.230 nan 0.000 0.403 86 I N 5.996 126.587 120.570 0.034 0.000 2.378 86 I HA 0.453 4.623 4.170 0.000 0.000 0.291 86 I C -0.938 175.188 176.117 0.016 0.000 0.992 86 I CA -0.542 60.786 61.300 0.048 0.000 1.154 86 I CB 1.661 39.712 38.000 0.085 0.000 1.315 86 I HN 0.467 nan 8.210 nan 0.000 0.448 87 L N 7.747 128.971 121.223 0.002 0.000 2.349 87 L HA 0.517 4.857 4.340 0.000 0.000 0.278 87 L C -0.986 175.887 176.870 0.005 0.000 0.996 87 L CA -0.791 54.023 54.840 -0.043 0.000 0.825 87 L CB 1.267 43.273 42.059 -0.088 0.000 1.243 87 L HN 0.511 nan 8.230 nan 0.000 0.412 88 Y N 0.574 120.716 120.300 -0.263 0.000 2.638 88 Y HA 0.496 5.046 4.550 0.000 0.000 0.339 88 Y C 0.413 176.223 175.900 -0.149 0.000 1.084 88 Y CA -1.358 56.597 58.100 -0.242 0.000 1.068 88 Y CB 0.966 39.140 38.460 -0.476 0.000 1.294 88 Y HN 0.391 nan 8.280 nan 0.000 0.480 89 N N 0.250 118.932 118.700 -0.030 0.000 2.109 89 N HA 0.262 5.003 4.740 0.000 0.000 0.188 89 N C 0.857 176.261 175.510 -0.177 0.000 1.034 89 N CA 2.286 55.313 53.050 -0.037 0.000 0.846 89 N CB -0.236 38.340 38.487 0.148 0.000 1.010 89 N HN 1.338 nan 8.380 nan 0.000 0.425 90 G N -0.733 108.019 108.800 -0.080 0.000 2.615 90 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 90 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 90 G C -0.167 174.799 174.900 0.110 0.000 1.339 90 G CA -0.314 44.762 45.100 -0.040 0.000 0.884 90 G HN 0.725 nan 8.290 nan 0.000 0.559 91 L N -1.310 119.989 121.223 0.127 0.000 4.001 91 L HA -0.248 4.092 4.340 0.000 0.000 0.413 91 L C 0.872 177.930 176.870 0.314 0.000 1.185 91 L CA 1.541 56.502 54.840 0.201 0.000 0.963 91 L CB -1.827 40.302 42.059 0.117 0.000 1.976 91 L HN 2.118 nan 8.230 nan 0.000 0.939 92 H N -2.026 117.165 119.070 0.201 0.000 2.791 92 H HA -0.211 4.346 4.556 0.000 0.000 0.302 92 H C 0.864 176.313 175.328 0.202 0.000 1.198 92 H CA 1.080 57.253 56.048 0.208 0.000 1.145 92 H CB -0.751 29.124 29.762 0.188 0.000 1.385 92 H HN 0.450 nan 8.280 nan 0.000 0.409 93 L N 0.549 121.844 121.223 0.121 0.000 2.023 93 L HA 0.072 4.412 4.340 0.000 0.000 0.205 93 L C 0.945 177.772 176.870 -0.072 0.000 1.073 93 L CA 1.925 56.772 54.840 0.011 0.000 0.745 93 L CB -0.075 42.011 42.059 0.044 0.000 0.900 93 L HN 0.358 nan 8.230 nan 0.000 0.435 94 E N -0.050 120.171 120.200 0.036 0.000 1.972 94 E HA 0.040 4.391 4.350 0.000 0.000 0.292 94 E C 1.484 178.071 176.600 -0.023 0.000 1.193 94 E CA 0.597 57.031 56.400 0.057 0.000 1.228 94 E CB -0.199 29.634 29.700 0.223 0.000 1.167 94 E HN 0.496 nan 8.360 nan 0.000 0.479 95 T N -0.693 113.758 114.554 -0.172 0.000 2.778 95 T HA -0.260 4.090 4.350 0.000 0.000 0.269 95 T C 1.329 176.001 174.700 -0.047 0.000 1.050 95 T CA 1.119 63.016 62.100 -0.338 0.000 1.137 95 T CB -0.005 68.709 68.868 -0.257 0.000 0.860 95 T HN 0.198 nan 8.240 nan 0.000 0.468 96 K N 0.127 120.524 120.400 -0.005 0.000 2.417 96 K HA 0.356 4.676 4.320 0.000 0.000 0.196 96 K C 1.272 177.844 176.600 -0.047 0.000 1.023 96 K CA 0.074 56.361 56.287 -0.001 0.000 1.122 96 K CB 0.130 32.626 32.500 -0.007 0.000 0.850 96 K HN 0.447 nan 8.250 nan 0.000 0.521 97 M N -0.629 118.927 119.600 -0.073 0.000 2.346 97 M HA 0.124 4.604 4.480 0.000 0.000 0.280 97 M C 1.632 177.765 176.300 -0.280 0.000 1.075 97 M CA -0.061 55.071 55.300 -0.280 0.000 0.989 97 M CB 0.852 33.164 32.600 -0.481 0.000 1.447 97 M HN 0.189 nan 8.290 nan 0.000 0.511 98 G N 0.977 109.775 108.800 -0.003 0.000 2.446 98 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 98 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 98 G C 1.432 176.355 174.900 0.039 0.000 1.168 98 G CA 0.878 46.044 45.100 0.111 0.000 0.771 98 G HN 0.420 nan 8.290 nan 0.000 0.551 99 E N 0.422 120.616 120.200 -0.010 0.000 2.150 99 E HA -0.074 4.276 4.350 0.000 0.000 0.193 99 E C 2.784 179.343 176.600 -0.069 0.000 0.985 99 E CA 0.802 57.192 56.400 -0.018 0.000 0.814 99 E CB -0.144 29.546 29.700 -0.016 0.000 0.752 99 E HN 0.274 nan 8.360 nan 0.000 0.466 100 V N 0.834 120.640 119.914 -0.180 0.000 2.261 100 V HA -0.253 3.867 4.120 0.000 0.000 0.246 100 V C 2.255 178.219 176.094 -0.217 0.000 1.047 100 V CA 1.809 63.957 62.300 -0.253 0.000 1.015 100 V CB -0.728 30.842 31.823 -0.422 0.000 0.642 100 V HN 0.181 nan 8.190 nan 0.000 0.446 101 F N 0.324 120.209 119.950 -0.109 0.000 2.234 101 F HA -0.119 4.408 4.527 0.000 0.000 0.299 101 F C 2.800 178.567 175.800 -0.056 0.000 1.087 101 F CA 1.403 59.314 58.000 -0.148 0.000 1.340 101 F CB -1.219 37.564 39.000 -0.362 0.000 1.031 101 F HN 0.107 nan 8.300 nan 0.000 0.500 102 S N 0.173 115.953 115.700 0.133 0.000 2.359 102 S HA -0.220 4.250 4.470 0.000 0.000 0.224 102 S C 2.104 176.745 174.600 0.068 0.000 1.035 102 S CA 1.488 59.747 58.200 0.098 0.000 1.018 102 S CB -0.246 62.997 63.200 0.071 0.000 0.876 102 S HN 0.350 nan 8.310 nan 0.000 0.448 103 K N 0.248 120.671 120.400 0.039 0.000 2.280 103 K HA 0.037 4.357 4.320 0.000 0.000 0.202 103 K C 1.746 178.370 176.600 0.040 0.000 1.047 103 K CA 0.948 57.251 56.287 0.027 0.000 0.942 103 K CB -0.188 32.315 32.500 0.004 0.000 0.739 103 K HN 0.412 nan 8.250 nan 0.000 0.457 104 L N 0.237 121.499 121.223 0.066 0.000 2.477 104 L HA 0.034 4.374 4.340 0.000 0.000 0.220 104 L C 0.688 177.604 176.870 0.077 0.000 1.106 104 L CA 0.023 54.910 54.840 0.078 0.000 0.851 104 L CB 0.048 42.177 42.059 0.117 0.000 0.994 104 L HN 0.019 nan 8.230 nan 0.000 0.462 105 R N 0.097 120.645 120.500 0.081 0.000 2.594 105 R HA 0.293 4.634 4.340 0.000 0.000 0.272 105 R C 1.035 177.363 176.300 0.047 0.000 1.074 105 R CA 0.811 56.952 56.100 0.068 0.000 1.105 105 R CB 0.461 30.806 30.300 0.074 0.000 1.008 105 R HN 0.240 nan 8.270 nan 0.000 0.472 106 G N 0.314 109.137 108.800 0.038 0.000 2.284 106 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 106 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 106 G C 0.658 175.573 174.900 0.024 0.000 1.009 106 G CA 0.292 45.408 45.100 0.028 0.000 0.625 106 G HN 0.622 nan 8.290 nan 0.000 0.501 107 S N 0.042 115.759 115.700 0.029 0.000 2.540 107 S HA 0.551 5.021 4.470 0.000 0.000 0.222 107 S C 0.724 175.341 174.600 0.027 0.000 1.008 107 S CA 0.780 58.995 58.200 0.025 0.000 0.939 107 S CB 0.439 63.653 63.200 0.024 0.000 0.865 107 S HN 1.381 nan 8.310 nan 0.000 0.499 108 R N -0.093 120.426 120.500 0.032 0.000 2.741 108 R HA 0.479 4.819 4.340 0.000 0.000 0.274 108 R C -1.824 174.494 176.300 0.029 0.000 1.029 108 R CA -1.053 55.066 56.100 0.032 0.000 0.880 108 R CB 0.231 30.557 30.300 0.044 0.000 1.264 108 R HN 0.135 nan 8.270 nan 0.000 0.465 109 L N 1.675 122.911 121.223 0.021 0.000 2.360 109 L HA 0.403 4.743 4.340 0.000 0.000 0.276 109 L C -0.572 176.309 176.870 0.019 0.000 1.121 109 L CA -0.706 54.140 54.840 0.009 0.000 0.845 109 L CB 1.397 43.451 42.059 -0.009 0.000 1.143 109 L HN 0.276 nan 8.230 nan 0.000 0.452 110 V N 4.876 124.805 119.914 0.024 0.000 2.443 110 V HA 0.426 4.546 4.120 0.000 0.000 0.293 110 V C -0.245 175.861 176.094 0.021 0.000 1.021 110 V CA -0.575 61.753 62.300 0.047 0.000 0.848 110 V CB 2.160 34.036 31.823 0.088 0.000 0.998 110 V HN 0.415 nan 8.190 nan 0.000 0.424 111 V N 3.692 123.585 119.914 -0.034 0.000 2.483 111 V HA 0.676 4.796 4.120 0.000 0.000 0.297 111 V C 0.368 176.211 176.094 -0.419 0.000 1.027 111 V CA -0.650 61.554 62.300 -0.161 0.000 0.855 111 V CB 1.986 33.716 31.823 -0.156 0.000 0.995 111 V HN 0.948 nan 8.190 nan 0.000 0.424 112 A N 4.353 126.802 122.820 -0.619 0.000 2.666 112 A HA 0.477 4.797 4.320 0.000 0.000 0.312 112 A C 1.264 178.545 177.584 -0.505 0.000 1.471 112 A CA 0.173 51.598 52.037 -1.019 0.000 1.134 112 A CB 0.372 18.838 19.000 -0.891 0.000 1.129 112 A HN 1.460 nan 8.150 nan 0.000 0.539 113 V N 1.269 120.927 119.914 -0.426 0.000 2.380 113 V HA -0.197 3.923 4.120 0.000 0.000 0.251 113 V C 1.748 177.682 176.094 -0.267 0.000 1.063 113 V CA 2.747 64.861 62.300 -0.309 0.000 1.055 113 V CB -0.942 30.691 31.823 -0.316 0.000 0.657 113 V HN 0.579 nan 8.190 nan 0.000 0.455 114 S N -0.157 115.404 115.700 -0.231 0.000 2.562 114 S HA 0.049 4.519 4.470 0.000 0.000 0.221 114 S C 1.666 176.149 174.600 -0.195 0.000 0.975 114 S CA 0.625 58.726 58.200 -0.165 0.000 0.918 114 S CB -0.314 62.864 63.200 -0.037 0.000 0.772 114 S HN 0.704 nan 8.310 nan 0.000 0.531 115 E N 1.217 121.289 120.200 -0.213 0.000 2.427 115 E HA -0.050 4.300 4.350 0.000 0.000 0.196 115 E C 1.996 178.480 176.600 -0.193 0.000 1.028 115 E CA 0.954 57.236 56.400 -0.197 0.000 0.864 115 E CB -0.418 29.180 29.700 -0.170 0.000 0.813 115 E HN 0.698 nan 8.360 nan 0.000 0.514 116 T N -1.322 113.121 114.554 -0.184 0.000 3.118 116 T HA 0.073 4.423 4.350 0.000 0.000 0.260 116 T C 1.159 175.719 174.700 -0.234 0.000 1.139 116 T CA -0.045 61.966 62.100 -0.148 0.000 1.085 116 T CB -0.215 68.603 68.868 -0.084 0.000 0.934 116 T HN -0.048 nan 8.240 nan 0.000 0.518 117 I N 3.024 123.389 120.570 -0.341 0.000 2.533 117 I HA 0.225 4.395 4.170 0.000 0.000 0.284 117 I C -2.200 173.637 176.117 -0.467 0.000 1.109 117 I CA -2.548 58.391 61.300 -0.603 0.000 1.412 117 I CB 0.645 38.371 38.000 -0.457 0.000 1.396 117 I HN -0.032 nan 8.210 nan 0.000 0.543 118 P HA -0.063 nan 4.420 nan 0.000 0.264 118 P C 1.018 178.174 177.300 -0.239 0.000 1.183 118 P CA 0.035 62.971 63.100 -0.273 0.000 0.763 118 P CB 0.558 32.133 31.700 -0.208 0.000 0.807 119 V N 2.758 122.559 119.914 -0.189 0.000 2.380 119 V HA -0.293 3.827 4.120 0.000 0.000 0.251 119 V C 2.246 178.292 176.094 -0.080 0.000 1.063 119 V CA 2.711 64.899 62.300 -0.186 0.000 1.055 119 V CB -1.409 30.374 31.823 -0.066 0.000 0.657 119 V HN 0.721 nan 8.190 nan 0.000 0.455 120 S N -0.084 115.591 115.700 -0.042 0.000 2.419 120 S HA -0.265 4.205 4.470 0.000 0.000 0.233 120 S C 1.735 176.339 174.600 0.006 0.000 1.016 120 S CA 1.408 59.609 58.200 0.002 0.000 0.974 120 S CB -0.431 62.771 63.200 0.003 0.000 0.786 120 S HN 0.751 nan 8.310 nan 0.000 0.492 121 Q N 0.453 120.232 119.800 -0.035 0.000 2.403 121 Q HA 0.202 4.542 4.340 0.000 0.000 0.203 121 Q C 0.215 176.263 176.000 0.081 0.000 0.932 121 Q CA 0.047 55.853 55.803 0.005 0.000 0.945 121 Q CB 0.212 28.921 28.738 -0.048 0.000 1.045 121 Q HN 0.567 nan 8.270 nan 0.000 0.511 122 R N 0.701 121.220 120.500 0.032 0.000 2.459 122 R HA 0.361 4.701 4.340 0.000 0.000 0.281 122 R C -0.430 176.002 176.300 0.220 0.000 1.050 122 R CA -0.310 55.870 56.100 0.133 0.000 1.055 122 R CB 0.910 31.078 30.300 -0.220 0.000 1.045 122 R HN 0.031 nan 8.270 nan 0.000 0.495 123 L N 1.230 122.591 121.223 0.232 0.000 2.276 123 L HA 0.222 4.562 4.340 0.000 0.000 0.286 123 L C 0.364 177.363 176.870 0.215 0.000 1.061 123 L CA -0.202 54.666 54.840 0.048 0.000 0.807 123 L CB 1.613 43.482 42.059 -0.316 0.000 1.177 123 L HN 0.551 nan 8.230 nan 0.000 0.429 124 S N 4.099 119.894 115.700 0.157 0.000 2.508 124 S HA 0.641 5.111 4.470 0.000 0.000 0.284 124 S C -0.475 174.133 174.600 0.013 0.000 1.192 124 S CA -0.657 57.594 58.200 0.086 0.000 1.070 124 S CB 0.611 63.833 63.200 0.037 0.000 1.004 124 S HN 0.434 nan 8.310 nan 0.000 0.493 125 L N 4.446 125.659 121.223 -0.017 0.000 2.301 125 L HA 0.500 4.840 4.340 0.000 0.000 0.278 125 L C 0.351 177.201 176.870 -0.033 0.000 1.022 125 L CA -0.361 54.473 54.840 -0.010 0.000 0.854 125 L CB 0.553 42.623 42.059 0.018 0.000 1.226 125 L HN 0.842 nan 8.230 nan 0.000 0.429 126 E N 1.430 121.614 120.200 -0.027 0.000 2.476 126 E HA -0.252 4.098 4.350 0.000 0.000 0.251 126 E C -0.181 176.389 176.600 -0.049 0.000 1.130 126 E CA 0.523 56.905 56.400 -0.030 0.000 0.736 126 E CB -0.939 28.749 29.700 -0.021 0.000 1.298 126 E HN 0.827 nan 8.360 nan 0.000 0.400 127 E N -3.407 116.752 120.200 -0.067 0.000 2.539 127 E HA -0.309 4.041 4.350 0.000 0.000 0.253 127 E C 0.386 176.911 176.600 -0.125 0.000 1.145 127 E CA 1.064 57.409 56.400 -0.092 0.000 0.738 127 E CB -1.301 28.366 29.700 -0.056 0.000 1.308 127 E HN 0.637 nan 8.360 nan 0.000 0.409 128 A N -0.826 121.905 122.820 -0.148 0.000 2.591 128 A HA 0.276 4.596 4.320 0.000 0.000 0.204 128 A C 0.252 177.728 177.584 -0.180 0.000 1.410 128 A CA -0.045 51.906 52.037 -0.143 0.000 1.065 128 A CB 0.876 19.829 19.000 -0.078 0.000 1.362 128 A HN 0.077 nan 8.150 nan 0.000 0.566 129 E N -1.016 119.051 120.200 -0.221 0.000 2.363 129 E HA 0.438 4.788 4.350 0.000 0.000 0.281 129 E C -1.900 174.594 176.600 -0.176 0.000 0.953 129 E CA -0.536 55.762 56.400 -0.171 0.000 0.778 129 E CB 1.749 31.448 29.700 -0.002 0.000 1.220 129 E HN 0.157 nan 8.360 nan 0.000 0.431 130 F N 1.197 121.201 119.950 0.091 0.000 2.385 130 F HA 0.172 4.699 4.527 0.000 0.000 0.336 130 F C 0.876 176.760 175.800 0.140 0.000 1.100 130 F CA -0.599 57.464 58.000 0.105 0.000 1.116 130 F CB 0.658 39.719 39.000 0.101 0.000 1.166 130 F HN 0.215 nan 8.300 nan 0.000 0.511 131 D N 4.758 125.384 120.400 0.377 0.000 2.371 131 D HA 0.097 4.737 4.640 0.000 0.000 0.256 131 D C -1.656 174.854 176.300 0.350 0.000 1.193 131 D CA -1.880 52.320 54.000 0.334 0.000 0.881 131 D CB 1.458 42.407 40.800 0.248 0.000 1.143 131 D HN 0.204 nan 8.370 nan 0.000 0.473 132 P HA -0.019 nan 4.420 nan 0.000 0.240 132 P C -0.105 176.929 177.300 -0.443 0.000 1.190 132 P CA 0.321 63.369 63.100 -0.086 0.000 0.781 132 P CB 0.002 31.663 31.700 -0.066 0.000 0.931 133 H N 0.611 119.476 119.070 -0.342 0.000 3.262 133 H HA 0.061 4.617 4.556 0.000 0.000 0.270 133 H C 1.625 176.262 175.328 -1.151 0.000 1.431 133 H CA -0.265 55.070 56.048 -1.188 0.000 1.237 133 H CB -0.876 28.458 29.762 -0.712 0.000 1.443 133 H HN -0.033 nan 8.280 nan 0.000 0.609 134 V N -2.193 117.141 119.914 -0.966 0.000 2.913 134 V HA -0.194 3.926 4.120 0.000 0.000 0.260 134 V C 1.647 177.546 176.094 -0.324 0.000 1.098 134 V CA 0.859 62.650 62.300 -0.848 0.000 1.121 134 V CB -0.857 30.685 31.823 -0.467 0.000 0.714 134 V HN 0.740 nan 8.190 nan 0.000 0.487 135 W N -1.127 119.916 121.300 -0.428 0.000 2.611 135 W HA 0.238 4.898 4.660 -0.000 0.000 0.251 135 W C 1.361 177.698 176.519 -0.303 0.000 1.265 135 W CA -0.198 56.649 57.345 -0.830 0.000 1.295 135 W CB -1.090 27.346 29.460 -1.707 0.000 1.129 135 W HN 0.162 nan 8.180 nan 0.000 0.630 136 F N 1.282 121.173 119.950 -0.098 0.000 2.732 136 F HA 0.143 4.670 4.527 0.000 0.000 0.303 136 F C 0.499 176.571 175.800 0.454 0.000 1.110 136 F CA -0.403 57.732 58.000 0.226 0.000 1.355 136 F CB -0.425 38.651 39.000 0.126 0.000 1.081 136 F HN -0.153 nan 8.300 nan 0.000 0.565 137 D N 0.082 120.760 120.400 0.463 0.000 2.446 137 D HA 0.188 4.828 4.640 0.000 0.000 0.251 137 D C 1.103 177.653 176.300 0.417 0.000 1.137 137 D CA -0.002 54.219 54.000 0.369 0.000 0.890 137 D CB 1.315 42.254 40.800 0.231 0.000 1.071 137 D HN -0.078 nan 8.370 nan 0.000 0.528 138 V N 4.640 124.869 119.914 0.526 0.000 2.380 138 V HA -0.260 3.860 4.120 0.000 0.000 0.251 138 V C 2.459 178.779 176.094 0.377 0.000 1.063 138 V CA 1.584 64.186 62.300 0.504 0.000 1.055 138 V CB -0.377 31.720 31.823 0.457 0.000 0.657 138 V HN 0.546 nan 8.190 nan 0.000 0.455 139 K N -0.614 119.954 120.400 0.280 0.000 2.057 139 K HA -0.165 4.155 4.320 0.000 0.000 0.207 139 K C 2.132 178.863 176.600 0.219 0.000 1.049 139 K CA 1.352 57.753 56.287 0.191 0.000 0.931 139 K CB -0.364 32.220 32.500 0.140 0.000 0.714 139 K HN 0.275 nan 8.250 nan 0.000 0.440 140 L N 0.682 122.065 121.223 0.267 0.000 2.056 140 L HA -0.134 4.206 4.340 0.000 0.000 0.207 140 L C 1.924 179.005 176.870 0.351 0.000 1.078 140 L CA 1.474 56.499 54.840 0.309 0.000 0.749 140 L CB -0.506 41.659 42.059 0.177 0.000 0.901 140 L HN 0.377 nan 8.230 nan 0.000 0.433 141 W N -0.105 121.262 121.300 0.112 0.000 2.421 141 W HA -0.236 4.424 4.660 -0.000 0.000 0.270 141 W C 2.386 178.937 176.519 0.053 0.000 1.233 141 W CA 1.172 58.554 57.345 0.061 0.000 1.226 141 W CB -0.016 29.480 29.460 0.061 0.000 1.121 141 W HN 0.517 nan 8.180 nan 0.000 0.579 142 S N -0.542 115.207 115.700 0.083 0.000 2.442 142 S HA -0.284 4.186 4.470 0.000 0.000 0.236 142 S C 1.433 175.951 174.600 -0.138 0.000 1.007 142 S CA 1.157 59.316 58.200 -0.068 0.000 0.965 142 S CB -1.191 61.975 63.200 -0.055 0.000 0.773 142 S HN 0.366 nan 8.310 nan 0.000 0.504 143 Y N 2.406 122.630 120.300 -0.127 0.000 2.163 143 Y HA -0.039 4.511 4.550 0.000 0.000 0.288 143 Y C 3.162 178.900 175.900 -0.271 0.000 1.136 143 Y CA 1.539 59.552 58.100 -0.146 0.000 1.147 143 Y CB -0.653 37.734 38.460 -0.122 0.000 0.987 143 Y HN 0.277 nan 8.280 nan 0.000 0.509 144 S N -0.610 114.914 115.700 -0.294 0.000 2.368 144 S HA -0.165 4.305 4.470 0.000 0.000 0.225 144 S C 2.193 176.426 174.600 -0.610 0.000 1.030 144 S CA 1.364 59.202 58.200 -0.603 0.000 0.999 144 S CB -0.666 61.819 63.200 -1.192 0.000 0.844 144 S HN 0.203 nan 8.310 nan 0.000 0.459 145 V N 1.953 121.482 119.914 -0.642 0.000 2.427 145 V HA -0.162 3.958 4.120 0.000 0.000 0.248 145 V C 2.383 178.417 176.094 -0.100 0.000 1.051 145 V CA 1.721 63.836 62.300 -0.309 0.000 1.048 145 V CB -0.509 31.225 31.823 -0.148 0.000 0.666 145 V HN 0.431 nan 8.190 nan 0.000 0.456 146 K N 0.286 120.635 120.400 -0.085 0.000 2.097 146 K HA -0.138 4.182 4.320 0.000 0.000 0.205 146 K C 2.165 178.675 176.600 -0.149 0.000 1.050 146 K CA 1.411 57.631 56.287 -0.111 0.000 0.938 146 K CB -0.289 32.185 32.500 -0.043 0.000 0.718 146 K HN 0.431 nan 8.250 nan 0.000 0.442 147 A N 0.492 123.213 122.820 -0.166 0.000 1.930 147 A HA -0.089 4.231 4.320 0.000 0.000 0.217 147 A C 2.186 179.645 177.584 -0.208 0.000 1.175 147 A CA 1.435 53.363 52.037 -0.182 0.000 0.627 147 A CB -0.523 18.362 19.000 -0.192 0.000 0.815 147 A HN 0.161 nan 8.150 nan 0.000 0.443 148 V N -1.044 118.743 119.914 -0.212 0.000 2.295 148 V HA -0.286 3.834 4.120 0.000 0.000 0.246 148 V C 2.382 178.356 176.094 -0.201 0.000 1.049 148 V CA 2.166 64.347 62.300 -0.198 0.000 1.024 148 V CB -1.078 30.637 31.823 -0.180 0.000 0.648 148 V HN 0.754 nan 8.190 nan 0.000 0.447 149 Y N 1.667 121.771 120.300 -0.327 0.000 2.097 149 Y HA -0.269 4.281 4.550 0.001 0.000 0.282 149 Y C 2.465 178.187 175.900 -0.297 0.000 1.152 149 Y CA 2.182 60.046 58.100 -0.394 0.000 1.136 149 Y CB -0.523 37.475 38.460 -0.770 0.000 0.975 149 Y HN 0.390 nan 8.280 nan 0.000 0.498 150 E N -0.383 119.424 120.200 -0.655 0.000 2.153 150 E HA -0.156 4.195 4.350 0.000 0.000 0.194 150 E C 2.285 178.668 176.600 -0.361 0.000 0.988 150 E CA 1.336 57.372 56.400 -0.606 0.000 0.811 150 E CB -0.169 29.312 29.700 -0.365 0.000 0.746 150 E HN 0.442 nan 8.360 nan 0.000 0.466 151 S N 0.987 116.525 115.700 -0.271 0.000 2.383 151 S HA -0.072 4.398 4.470 0.000 0.000 0.227 151 S C 2.013 176.515 174.600 -0.162 0.000 1.026 151 S CA 0.662 58.751 58.200 -0.185 0.000 0.981 151 S CB -0.098 63.005 63.200 -0.162 0.000 0.818 151 S HN 0.176 nan 8.310 nan 0.000 0.472 152 L N 0.648 121.741 121.223 -0.217 0.000 2.093 152 L HA -0.129 4.211 4.340 0.000 0.000 0.208 152 L C 2.397 179.299 176.870 0.053 0.000 1.085 152 L CA 0.760 55.491 54.840 -0.181 0.000 0.755 152 L CB -0.597 41.153 42.059 -0.515 0.000 0.904 152 L HN 0.404 nan 8.230 nan 0.000 0.435 153 C N -0.447 118.828 119.300 -0.041 0.000 2.435 153 C HA -0.088 4.372 4.460 0.000 0.000 0.279 153 C C 2.743 177.717 174.990 -0.026 0.000 1.321 153 C CA 0.319 59.349 59.018 0.020 0.000 1.752 153 C CB -0.626 26.990 27.740 -0.206 0.000 1.959 153 C HN 0.390 nan 8.230 nan 0.000 0.500 154 K N 0.604 120.963 120.400 -0.070 0.000 2.103 154 K HA -0.016 4.304 4.320 0.000 0.000 0.204 154 K C 1.838 178.428 176.600 -0.016 0.000 1.052 154 K CA 0.831 57.086 56.287 -0.053 0.000 0.945 154 K CB -0.705 31.754 32.500 -0.069 0.000 0.722 154 K HN 0.391 nan 8.250 nan 0.000 0.443 155 L N 0.374 121.600 121.223 0.006 0.000 2.056 155 L HA -0.013 4.327 4.340 0.000 0.000 0.207 155 L C 0.759 177.661 176.870 0.054 0.000 1.078 155 L CA 1.606 56.465 54.840 0.031 0.000 0.749 155 L CB 0.032 42.113 42.059 0.036 0.000 0.901 155 L HN 0.018 nan 8.230 nan 0.000 0.433 156 L N 0.070 121.354 121.223 0.101 0.000 2.488 156 L HA 0.268 4.608 4.340 0.000 0.000 0.250 156 L C -1.731 175.115 176.870 -0.039 0.000 1.280 156 L CA -1.186 53.682 54.840 0.046 0.000 0.929 156 L CB 1.056 43.169 42.059 0.090 0.000 1.200 156 L HN -0.041 nan 8.230 nan 0.000 0.495 157 P HA -0.146 nan 4.420 nan 0.000 0.218 157 P C 1.614 178.847 177.300 -0.112 0.000 1.148 157 P CA 1.046 64.105 63.100 -0.067 0.000 0.822 157 P CB 0.296 31.968 31.700 -0.047 0.000 0.784 158 G N -0.298 108.431 108.800 -0.119 0.000 2.509 158 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 158 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 158 G C 1.316 176.085 174.900 -0.219 0.000 1.124 158 G CA 0.485 45.505 45.100 -0.133 0.000 0.776 158 G HN 0.228 nan 8.290 nan 0.000 0.547 159 K N 0.442 120.613 120.400 -0.382 0.000 2.397 159 K HA 0.120 4.440 4.320 0.000 0.000 0.202 159 K C 1.974 178.132 176.600 -0.737 0.000 1.022 159 K CA 0.063 55.929 56.287 -0.701 0.000 1.141 159 K CB 0.179 31.910 32.500 -1.281 0.000 0.857 159 K HN 0.106 nan 8.250 nan 0.000 0.514 160 T N 1.292 115.644 114.554 -0.336 0.000 2.699 160 T HA -0.191 4.159 4.350 0.000 0.000 0.268 160 T C 1.890 176.601 174.700 0.018 0.000 1.036 160 T CA 1.286 63.330 62.100 -0.094 0.000 1.147 160 T CB 0.014 68.861 68.868 -0.036 0.000 0.862 160 T HN 0.287 nan 8.240 nan 0.000 0.446 161 R N 0.921 121.398 120.500 -0.038 0.000 2.070 161 R HA -0.120 4.220 4.340 0.000 0.000 0.233 161 R C 2.623 178.953 176.300 0.051 0.000 1.137 161 R CA 1.721 57.833 56.100 0.019 0.000 0.945 161 R CB -0.173 30.121 30.300 -0.011 0.000 0.845 161 R HN 0.606 nan 8.270 nan 0.000 0.430 162 E N -0.162 120.034 120.200 -0.007 0.000 2.106 162 E HA -0.187 4.163 4.350 0.000 0.000 0.192 162 E C 1.981 178.728 176.600 0.246 0.000 0.984 162 E CA 0.902 57.341 56.400 0.066 0.000 0.806 162 E CB -0.586 29.123 29.700 0.014 0.000 0.750 162 E HN 0.235 nan 8.360 nan 0.000 0.458 163 F N 2.589 122.604 119.950 0.108 0.000 2.126 163 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 163 F C 2.565 178.522 175.800 0.261 0.000 1.096 163 F CA 1.361 59.472 58.000 0.185 0.000 1.255 163 F CB -1.325 37.794 39.000 0.199 0.000 0.997 163 F HN 0.027 nan 8.300 nan 0.000 0.479 164 T N -0.578 114.252 114.554 0.460 0.000 2.777 164 T HA -0.232 4.118 4.350 0.000 0.000 0.266 164 T C 1.985 176.758 174.700 0.123 0.000 1.040 164 T CA 1.436 63.691 62.100 0.258 0.000 1.141 164 T CB -0.320 68.698 68.868 0.250 0.000 0.868 164 T HN 0.332 nan 8.240 nan 0.000 0.444 165 Q N 0.908 120.781 119.800 0.121 0.000 2.050 165 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 165 Q C 2.415 178.449 176.000 0.056 0.000 0.980 165 Q CA 1.265 57.106 55.803 0.065 0.000 0.840 165 Q CB -0.019 28.755 28.738 0.060 0.000 0.898 165 Q HN 0.469 nan 8.270 nan 0.000 0.424 166 R N -0.645 119.919 120.500 0.106 0.000 2.075 166 R HA -0.162 4.178 4.340 0.000 0.000 0.232 166 R C 2.328 178.678 176.300 0.082 0.000 1.126 166 R CA 1.439 57.591 56.100 0.088 0.000 0.963 166 R CB -0.549 29.814 30.300 0.106 0.000 0.858 166 R HN 0.375 nan 8.270 nan 0.000 0.435 167 Y N 2.204 122.473 120.300 -0.051 0.000 2.145 167 Y HA -0.219 4.331 4.550 0.001 0.000 0.286 167 Y C 2.070 177.906 175.900 -0.106 0.000 1.145 167 Y CA 1.542 59.561 58.100 -0.135 0.000 1.148 167 Y CB -0.254 37.887 38.460 -0.531 0.000 0.981 167 Y HN 0.018 nan 8.280 nan 0.000 0.507 168 Q N -0.053 119.516 119.800 -0.386 0.000 2.124 168 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 168 Q C 2.521 178.376 176.000 -0.243 0.000 0.977 168 Q CA 1.440 56.997 55.803 -0.410 0.000 0.850 168 Q CB -0.354 28.265 28.738 -0.199 0.000 0.901 168 Q HN 0.622 nan 8.270 nan 0.000 0.429 169 A N 0.205 122.960 122.820 -0.108 0.000 1.873 169 A HA -0.216 4.104 4.320 0.000 0.000 0.215 169 A C 1.899 179.486 177.584 0.004 0.000 1.186 169 A CA 1.273 53.288 52.037 -0.036 0.000 0.616 169 A CB -0.862 18.145 19.000 0.012 0.000 0.823 169 A HN 0.472 nan 8.150 nan 0.000 0.442 170 Y N 0.419 120.645 120.300 -0.123 0.000 2.181 170 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 170 Y C 2.505 178.340 175.900 -0.109 0.000 1.146 170 Y CA 2.253 60.307 58.100 -0.078 0.000 1.164 170 Y CB -0.485 37.954 38.460 -0.036 0.000 0.982 170 Y HN 0.414 nan 8.280 nan 0.000 0.515 171 Q N 0.394 120.032 119.800 -0.271 0.000 2.167 171 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 171 Q C 2.072 177.937 176.000 -0.225 0.000 0.970 171 Q CA 1.874 57.465 55.803 -0.354 0.000 0.855 171 Q CB -0.252 28.147 28.738 -0.566 0.000 0.911 171 Q HN 0.642 nan 8.270 nan 0.000 0.438 172 Q N -0.707 118.989 119.800 -0.173 0.000 2.119 172 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 172 Q C 2.157 178.112 176.000 -0.076 0.000 0.972 172 Q CA 1.348 57.089 55.803 -0.103 0.000 0.847 172 Q CB -0.007 28.686 28.738 -0.076 0.000 0.903 172 Q HN 0.519 nan 8.270 nan 0.000 0.433 173 Q N 0.253 120.004 119.800 -0.083 0.000 2.084 173 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 173 Q C 2.171 178.129 176.000 -0.070 0.000 0.978 173 Q CA 0.999 56.765 55.803 -0.061 0.000 0.844 173 Q CB -0.043 28.673 28.738 -0.037 0.000 0.898 173 Q HN 0.416 nan 8.270 nan 0.000 0.426 174 L N 0.698 121.843 121.223 -0.130 0.000 2.083 174 L HA -0.207 4.133 4.340 0.000 0.000 0.209 174 L C 1.800 178.688 176.870 0.031 0.000 1.083 174 L CA 0.879 55.700 54.840 -0.033 0.000 0.752 174 L CB -0.551 41.469 42.059 -0.065 0.000 0.899 174 L HN 0.204 nan 8.230 nan 0.000 0.433 175 D N 0.546 120.941 120.400 -0.008 0.000 2.097 175 D HA -0.165 4.475 4.640 0.000 0.000 0.195 175 D C 2.187 178.515 176.300 0.046 0.000 0.989 175 D CA 1.251 55.264 54.000 0.021 0.000 0.827 175 D CB -0.054 40.739 40.800 -0.012 0.000 0.966 175 D HN 0.282 nan 8.370 nan 0.000 0.456 176 K N 0.059 120.474 120.400 0.026 0.000 2.097 176 K HA -0.105 4.215 4.320 0.000 0.000 0.206 176 K C 2.069 178.717 176.600 0.079 0.000 1.049 176 K CA 0.342 56.654 56.287 0.042 0.000 0.933 176 K CB -0.154 32.351 32.500 0.009 0.000 0.717 176 K HN 0.036 nan 8.250 nan 0.000 0.442 177 L N 1.866 123.128 121.223 0.064 0.000 2.017 177 L HA -0.200 4.141 4.340 0.000 0.000 0.208 177 L C 1.834 178.800 176.870 0.160 0.000 1.073 177 L CA 1.992 56.888 54.840 0.092 0.000 0.745 177 L CB -0.578 41.511 42.059 0.050 0.000 0.894 177 L HN 0.119 nan 8.230 nan 0.000 0.432 178 D N -0.600 119.902 120.400 0.170 0.000 2.104 178 D HA -0.218 4.422 4.640 0.000 0.000 0.194 178 D C 2.124 178.537 176.300 0.189 0.000 0.994 178 D CA 1.641 55.778 54.000 0.228 0.000 0.830 178 D CB -0.102 40.839 40.800 0.235 0.000 0.959 178 D HN 0.462 nan 8.370 nan 0.000 0.452 179 A N -0.858 122.051 122.820 0.150 0.000 1.902 179 A HA -0.178 4.142 4.320 0.000 0.000 0.217 179 A C 2.244 179.895 177.584 0.110 0.000 1.181 179 A CA 1.639 53.748 52.037 0.120 0.000 0.623 179 A CB -1.296 17.763 19.000 0.098 0.000 0.818 179 A HN 0.550 nan 8.150 nan 0.000 0.443 180 Y N 0.661 120.965 120.300 0.007 0.000 2.145 180 Y HA -0.178 4.371 4.550 -0.001 0.000 0.286 180 Y C 2.333 178.203 175.900 -0.049 0.000 1.145 180 Y CA 2.013 60.104 58.100 -0.015 0.000 1.148 180 Y CB -0.424 38.026 38.460 -0.017 0.000 0.981 180 Y HN 0.056 nan 8.280 nan 0.000 0.507 181 V N 1.019 120.887 119.914 -0.077 0.000 2.332 181 V HA -0.328 3.792 4.120 0.000 0.000 0.248 181 V C 2.522 178.398 176.094 -0.364 0.000 1.055 181 V CA 2.353 64.459 62.300 -0.325 0.000 1.038 181 V CB -0.787 30.715 31.823 -0.535 0.000 0.651 181 V HN 0.365 nan 8.190 nan 0.000 0.450 182 R N -0.210 120.189 120.500 -0.168 0.000 2.096 182 R HA -0.128 4.212 4.340 0.000 0.000 0.235 182 R C 2.561 178.830 176.300 -0.051 0.000 1.127 182 R CA 1.433 57.543 56.100 0.017 0.000 0.968 182 R CB -0.153 30.246 30.300 0.164 0.000 0.861 182 R HN 0.433 nan 8.270 nan 0.000 0.440 183 R N 0.071 120.507 120.500 -0.106 0.000 2.066 183 R HA -0.060 4.280 4.340 0.000 0.000 0.232 183 R C 2.251 178.449 176.300 -0.170 0.000 1.131 183 R CA 1.105 57.134 56.100 -0.118 0.000 0.955 183 R CB -0.141 30.088 30.300 -0.119 0.000 0.851 183 R HN 0.060 nan 8.270 nan 0.000 0.432 184 K N 0.536 120.754 120.400 -0.303 0.000 2.097 184 K HA -0.086 4.234 4.320 0.000 0.000 0.206 184 K C 2.022 178.554 176.600 -0.113 0.000 1.049 184 K CA 1.410 57.534 56.287 -0.272 0.000 0.933 184 K CB -0.244 31.993 32.500 -0.438 0.000 0.717 184 K HN 0.153 nan 8.250 nan 0.000 0.442 185 A N 1.282 124.057 122.820 -0.074 0.000 1.873 185 A HA -0.162 4.158 4.320 0.000 0.000 0.215 185 A C 2.037 179.575 177.584 -0.078 0.000 1.186 185 A CA 1.186 53.234 52.037 0.018 0.000 0.616 185 A CB -0.308 18.747 19.000 0.091 0.000 0.823 185 A HN 0.233 nan 8.150 nan 0.000 0.442 186 Q N 0.350 120.107 119.800 -0.071 0.000 2.364 186 Q HA -0.103 4.237 4.340 0.000 0.000 0.207 186 Q C 2.241 178.199 176.000 -0.071 0.000 0.970 186 Q CA 1.484 57.242 55.803 -0.074 0.000 0.888 186 Q CB -0.539 28.169 28.738 -0.050 0.000 0.951 186 Q HN 0.822 nan 8.270 nan 0.000 0.469 187 S N -0.832 114.827 115.700 -0.069 0.000 2.561 187 S HA 0.003 4.473 4.470 0.000 0.000 0.225 187 S C 0.708 175.277 174.600 -0.051 0.000 0.977 187 S CA -0.219 57.947 58.200 -0.056 0.000 0.926 187 S CB 0.021 63.186 63.200 -0.059 0.000 0.769 187 S HN 0.134 nan 8.310 nan 0.000 0.533 188 L N 2.557 123.741 121.223 -0.065 0.000 2.295 188 L HA 0.605 4.945 4.340 0.000 0.000 0.285 188 L C -2.722 174.090 176.870 -0.097 0.000 1.035 188 L CA -2.391 52.409 54.840 -0.067 0.000 0.806 188 L CB 1.002 43.024 42.059 -0.062 0.000 1.214 188 L HN -0.102 nan 8.230 nan 0.000 0.426 189 P HA 0.046 nan 4.420 nan 0.000 0.264 189 P C 0.129 177.366 177.300 -0.106 0.000 1.193 189 P CA 0.234 63.289 63.100 -0.075 0.000 0.763 189 P CB 0.759 32.428 31.700 -0.052 0.000 0.810 190 A N 4.212 126.967 122.820 -0.108 0.000 2.009 190 A HA -0.282 4.038 4.320 0.000 0.000 0.222 190 A C 1.741 179.256 177.584 -0.115 0.000 1.175 190 A CA 1.974 53.934 52.037 -0.129 0.000 0.651 190 A CB -0.949 17.994 19.000 -0.096 0.000 0.815 190 A HN 0.577 nan 8.150 nan 0.000 0.459 191 E N -0.710 119.442 120.200 -0.081 0.000 2.274 191 E HA -0.036 4.314 4.350 0.000 0.000 0.194 191 E C 1.993 178.561 176.600 -0.054 0.000 0.996 191 E CA 0.706 57.069 56.400 -0.061 0.000 0.840 191 E CB -0.085 29.585 29.700 -0.050 0.000 0.772 191 E HN 0.582 nan 8.360 nan 0.000 0.491 192 R N 0.466 120.931 120.500 -0.059 0.000 2.310 192 R HA 0.172 4.513 4.340 0.000 0.000 0.202 192 R C 0.431 176.721 176.300 -0.018 0.000 0.933 192 R CA 0.026 56.111 56.100 -0.026 0.000 1.054 192 R CB 0.228 30.520 30.300 -0.014 0.000 0.985 192 R HN -0.028 nan 8.270 nan 0.000 0.489 193 R N 1.426 121.846 120.500 -0.133 0.000 4.792 193 R HA 0.130 4.470 4.340 0.000 0.000 0.205 193 R C -0.775 175.551 176.300 0.044 0.000 1.875 193 R CA 0.062 55.980 56.100 -0.304 0.000 1.588 193 R CB 0.281 30.099 30.300 -0.804 0.000 1.401 193 R HN -0.120 nan 8.270 nan 0.000 0.834 194 V N 2.544 122.584 119.914 0.212 0.000 2.376 194 V HA 0.215 4.335 4.120 0.000 0.000 0.287 194 V C -0.678 175.610 176.094 0.324 0.000 1.015 194 V CA -0.920 61.542 62.300 0.271 0.000 0.834 194 V CB 1.673 33.614 31.823 0.196 0.000 1.001 194 V HN 0.260 nan 8.190 nan 0.000 0.428 195 L N 7.315 128.724 121.223 0.309 0.000 2.276 195 L HA 0.673 5.013 4.340 0.000 0.000 0.286 195 L C -0.513 176.415 176.870 0.097 0.000 1.024 195 L CA 0.087 55.014 54.840 0.145 0.000 0.826 195 L CB 1.493 43.480 42.059 -0.121 0.000 1.211 195 L HN 0.429 nan 8.230 nan 0.000 0.422 196 V N 4.539 124.556 119.914 0.173 0.000 2.417 196 V HA 0.733 4.853 4.120 0.000 0.000 0.291 196 V C 0.351 176.530 176.094 0.143 0.000 1.024 196 V CA -0.066 62.315 62.300 0.135 0.000 0.861 196 V CB 1.500 33.428 31.823 0.175 0.000 0.985 196 V HN 0.918 nan 8.190 nan 0.000 0.436 197 T N 1.481 116.082 114.554 0.079 0.000 2.831 197 T HA 0.701 5.051 4.350 0.000 0.000 0.287 197 T C 1.164 175.946 174.700 0.136 0.000 1.070 197 T CA 0.012 62.174 62.100 0.104 0.000 1.010 197 T CB 1.890 70.781 68.868 0.039 0.000 1.264 197 T HN 0.593 nan 8.240 nan 0.000 0.532 198 A N 0.385 123.316 122.820 0.184 0.000 1.940 198 A HA 0.086 4.406 4.320 0.000 0.000 0.219 198 A C 1.185 178.926 177.584 0.262 0.000 1.176 198 A CA 1.788 53.951 52.037 0.209 0.000 0.631 198 A CB -1.199 17.945 19.000 0.241 0.000 0.814 198 A HN 1.180 nan 8.150 nan 0.000 0.446 199 H N -2.659 116.482 119.070 0.118 0.000 3.008 199 H HA 0.393 4.949 4.556 0.000 0.000 0.354 199 H C -1.916 173.448 175.328 0.060 0.000 1.252 199 H CA -0.908 55.183 56.048 0.073 0.000 1.117 199 H CB 0.366 30.163 29.762 0.059 0.000 1.857 199 H HN -0.009 nan 8.280 nan 0.000 0.547 200 D N 1.333 121.663 120.400 -0.116 0.000 2.662 200 D HA 0.268 4.908 4.640 0.000 0.000 0.228 200 D C 0.701 176.722 176.300 -0.466 0.000 1.093 200 D CA 0.426 54.320 54.000 -0.176 0.000 1.075 200 D CB -0.585 40.190 40.800 -0.043 0.000 1.122 200 D HN 0.596 nan 8.370 nan 0.000 0.475 201 A N 1.423 123.754 122.820 -0.815 0.000 2.348 201 A HA 0.123 4.443 4.320 0.000 0.000 0.224 201 A C 0.716 177.714 177.584 -0.977 0.000 1.227 201 A CA -0.206 51.009 52.037 -1.370 0.000 0.885 201 A CB -0.041 18.079 19.000 -1.467 0.000 0.933 201 A HN 0.319 nan 8.150 nan 0.000 0.506 202 F N -0.494 119.300 119.950 -0.260 0.000 2.750 202 F HA 0.298 4.825 4.527 0.000 0.000 0.297 202 F C 1.929 177.765 175.800 0.060 0.000 1.138 202 F CA -0.068 57.878 58.000 -0.090 0.000 1.346 202 F CB 0.062 38.888 39.000 -0.291 0.000 0.965 202 F HN 0.199 nan 8.300 nan 0.000 0.514 203 G N -0.309 108.539 108.800 0.081 0.000 2.422 203 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 203 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 203 G C 1.331 176.205 174.900 -0.044 0.000 1.146 203 G CA 0.924 46.016 45.100 -0.014 0.000 0.769 203 G HN 0.364 nan 8.290 nan 0.000 0.547 204 Y N -0.959 119.418 120.300 0.129 0.000 2.337 204 Y HA 0.140 4.689 4.550 -0.000 0.000 0.293 204 Y C 2.278 178.283 175.900 0.175 0.000 1.123 204 Y CA 0.524 58.695 58.100 0.119 0.000 1.201 204 Y CB -0.371 38.141 38.460 0.087 0.000 1.011 204 Y HN 0.211 nan 8.280 nan 0.000 0.545 205 F N 0.030 120.153 119.950 0.289 0.000 2.134 205 F HA -0.229 4.298 4.527 0.000 0.000 0.299 205 F C 2.694 178.634 175.800 0.234 0.000 1.097 205 F CA 1.528 59.719 58.000 0.318 0.000 1.264 205 F CB -0.667 38.503 39.000 0.284 0.000 1.001 205 F HN 0.004 nan 8.300 nan 0.000 0.479 206 S N 0.242 116.122 115.700 0.300 0.000 2.353 206 S HA -0.296 4.174 4.470 0.000 0.000 0.222 206 S C 2.413 177.046 174.600 0.056 0.000 1.035 206 S CA 1.753 60.074 58.200 0.200 0.000 1.025 206 S CB -0.583 62.720 63.200 0.172 0.000 0.902 206 S HN 0.541 nan 8.310 nan 0.000 0.440 207 R N 0.278 120.782 120.500 0.006 0.000 2.075 207 R HA 0.021 4.361 4.340 0.000 0.000 0.232 207 R C 2.422 178.645 176.300 -0.129 0.000 1.126 207 R CA 1.347 57.420 56.100 -0.046 0.000 0.963 207 R CB -0.656 29.619 30.300 -0.042 0.000 0.858 207 R HN 0.502 nan 8.270 nan 0.000 0.435 208 A N -0.401 122.263 122.820 -0.260 0.000 1.929 208 A HA -0.093 4.227 4.320 0.000 0.000 0.216 208 A C 0.949 178.083 177.584 -0.750 0.000 1.176 208 A CA 0.894 52.583 52.037 -0.580 0.000 0.628 208 A CB -0.165 18.292 19.000 -0.906 0.000 0.816 208 A HN 0.484 nan 8.150 nan 0.000 0.444 209 Y N -1.149 119.068 120.300 -0.138 0.000 2.531 209 Y HA 0.436 4.986 4.550 -0.000 0.000 0.249 209 Y C 1.422 177.267 175.900 -0.091 0.000 1.168 209 Y CA -0.576 57.430 58.100 -0.157 0.000 1.226 209 Y CB -0.106 38.131 38.460 -0.371 0.000 1.177 209 Y HN 0.376 nan 8.280 nan 0.000 0.527 210 G N 0.382 109.183 108.800 0.002 0.000 2.248 210 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 210 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 210 G C -0.517 174.300 174.900 -0.139 0.000 1.082 210 G CA -0.330 44.731 45.100 -0.065 0.000 0.863 210 G HN 0.200 nan 8.290 nan 0.000 0.495 211 F N -0.342 119.587 119.950 -0.034 0.000 2.507 211 F HA 0.621 5.148 4.527 0.000 0.000 0.327 211 F C 0.564 176.396 175.800 0.054 0.000 1.068 211 F CA -0.982 57.037 58.000 0.032 0.000 0.965 211 F CB 1.764 40.828 39.000 0.108 0.000 1.192 211 F HN 0.111 nan 8.300 nan 0.000 0.476 212 E N 2.171 122.530 120.200 0.265 0.000 2.156 212 E HA 0.551 4.901 4.350 0.000 0.000 0.279 212 E C -1.434 175.299 176.600 0.221 0.000 0.965 212 E CA -0.629 55.888 56.400 0.195 0.000 0.789 212 E CB 1.326 31.134 29.700 0.181 0.000 1.098 212 E HN 0.490 nan 8.360 nan 0.000 0.397 213 V N 1.448 121.447 119.914 0.142 0.000 2.769 213 V HA 0.720 4.840 4.120 0.000 0.000 0.312 213 V C -0.861 175.226 176.094 -0.012 0.000 1.061 213 V CA -0.863 61.494 62.300 0.094 0.000 0.931 213 V CB 1.987 33.884 31.823 0.123 0.000 1.010 213 V HN 0.515 nan 8.190 nan 0.000 0.433 214 K N 1.968 122.343 120.400 -0.042 0.000 2.527 214 K HA 0.725 5.045 4.320 0.000 0.000 0.260 214 K C -0.469 176.106 176.600 -0.042 0.000 0.937 214 K CA -0.171 56.041 56.287 -0.124 0.000 0.826 214 K CB 2.664 34.962 32.500 -0.337 0.000 1.359 214 K HN 1.237 nan 8.250 nan 0.000 0.434 215 G N 0.874 109.656 108.800 -0.031 0.000 2.524 215 G HA2 0.402 4.362 3.960 0.000 0.000 0.310 215 G HA3 0.402 4.362 3.960 0.000 0.000 0.310 215 G C 0.258 175.177 174.900 0.032 0.000 1.279 215 G CA -0.581 44.535 45.100 0.025 0.000 0.974 215 G HN 0.428 nan 8.290 nan 0.000 0.484 216 L N 0.538 121.801 121.223 0.066 0.000 2.005 216 L HA 0.153 4.493 4.340 0.000 0.000 0.207 216 L C 1.505 178.415 176.870 0.066 0.000 1.072 216 L CA 1.783 56.658 54.840 0.058 0.000 0.744 216 L CB -0.719 41.383 42.059 0.071 0.000 0.895 216 L HN 0.620 nan 8.230 nan 0.000 0.433 217 Q N -0.957 118.905 119.800 0.104 0.000 2.249 217 Q HA 0.400 4.740 4.340 0.000 0.000 0.226 217 Q C 0.306 176.371 176.000 0.108 0.000 0.983 217 Q CA -0.040 55.821 55.803 0.098 0.000 0.930 217 Q CB 0.747 29.544 28.738 0.099 0.000 1.193 217 Q HN 0.445 nan 8.270 nan 0.000 0.508 218 G N -0.545 108.303 108.800 0.081 0.000 2.489 218 G HA2 0.110 4.070 3.960 0.000 0.000 0.271 218 G HA3 0.110 4.070 3.960 0.000 0.000 0.271 218 G C 0.860 175.832 174.900 0.119 0.000 1.427 218 G CA -0.429 44.715 45.100 0.074 0.000 1.057 218 G HN 0.441 nan 8.290 nan 0.000 0.532 219 V N -0.279 119.699 119.914 0.107 0.000 2.407 219 V HA -0.022 4.098 4.120 0.000 0.000 0.248 219 V C 1.690 177.891 176.094 0.179 0.000 1.055 219 V CA 2.003 64.419 62.300 0.192 0.000 1.049 219 V CB -0.119 31.821 31.823 0.196 0.000 0.662 219 V HN 0.503 nan 8.190 nan 0.000 0.455 220 S N -0.490 115.190 115.700 -0.034 0.000 2.509 220 S HA 0.288 4.758 4.470 0.000 0.000 0.297 220 S C 1.039 175.473 174.600 -0.276 0.000 1.118 220 S CA 0.025 57.980 58.200 -0.409 0.000 1.074 220 S CB 1.680 64.802 63.200 -0.130 0.000 1.038 220 S HN 0.549 nan 8.310 nan 0.000 0.498 221 T N 1.924 116.230 114.554 -0.414 0.000 3.107 221 T HA 0.258 4.608 4.350 0.000 0.000 0.249 221 T C 1.743 176.413 174.700 -0.050 0.000 1.096 221 T CA 0.352 62.350 62.100 -0.170 0.000 1.012 221 T CB -0.178 68.586 68.868 -0.174 0.000 0.977 221 T HN 0.646 nan 8.240 nan 0.000 0.527 222 A N 1.801 124.604 122.820 -0.029 0.000 1.917 222 A HA 0.051 4.371 4.320 0.000 0.000 0.219 222 A C 1.549 179.147 177.584 0.023 0.000 1.182 222 A CA 0.929 52.981 52.037 0.025 0.000 0.633 222 A CB -0.535 18.494 19.000 0.048 0.000 0.819 222 A HN 0.514 nan 8.150 nan 0.000 0.448 223 S N -0.365 115.345 115.700 0.017 0.000 2.509 223 S HA 0.423 4.893 4.470 0.000 0.000 0.297 223 S C -0.305 174.309 174.600 0.023 0.000 1.118 223 S CA -0.597 57.617 58.200 0.023 0.000 1.074 223 S CB 1.504 64.721 63.200 0.028 0.000 1.038 223 S HN 0.526 nan 8.310 nan 0.000 0.498 224 E N 1.187 121.403 120.200 0.027 0.000 2.392 224 E HA 0.449 4.799 4.350 0.000 0.000 0.259 224 E C -0.023 176.599 176.600 0.037 0.000 1.108 224 E CA -0.429 55.989 56.400 0.030 0.000 0.916 224 E CB 0.603 30.321 29.700 0.029 0.000 0.989 224 E HN 0.701 nan 8.360 nan 0.000 0.432 225 A N 1.877 124.722 122.820 0.041 0.000 2.440 225 A HA 0.242 4.562 4.320 0.000 0.000 0.251 225 A C 0.177 177.789 177.584 0.048 0.000 1.089 225 A CA -0.292 51.773 52.037 0.047 0.000 0.779 225 A CB 0.271 19.299 19.000 0.047 0.000 1.022 225 A HN 0.585 nan 8.150 nan 0.000 0.492 226 S N 1.590 117.325 115.700 0.059 0.000 2.655 226 S HA 0.516 4.986 4.470 0.000 0.000 0.265 226 S C 1.256 175.898 174.600 0.070 0.000 1.240 226 S CA -0.111 58.129 58.200 0.067 0.000 0.986 226 S CB 1.152 64.403 63.200 0.085 0.000 0.985 226 S HN 1.558 nan 8.310 nan 0.000 0.562 227 A N 0.096 122.960 122.820 0.073 0.000 1.969 227 A HA -0.110 4.210 4.320 0.000 0.000 0.218 227 A C 2.143 179.773 177.584 0.077 0.000 1.169 227 A CA 1.532 53.607 52.037 0.064 0.000 0.635 227 A CB -1.365 17.670 19.000 0.059 0.000 0.810 227 A HN 1.039 nan 8.150 nan 0.000 0.445 228 H N -0.111 118.971 119.070 0.020 0.000 2.389 228 H HA -0.113 4.443 4.556 0.000 0.000 0.299 228 H C 1.177 176.518 175.328 0.021 0.000 1.081 228 H CA 1.603 57.662 56.048 0.020 0.000 1.345 228 H CB -0.057 29.715 29.762 0.016 0.000 1.393 228 H HN 0.375 nan 8.280 nan 0.000 0.520 229 D N 0.706 121.130 120.400 0.041 0.000 2.104 229 D HA -0.185 4.455 4.640 0.000 0.000 0.194 229 D C 2.391 178.659 176.300 -0.053 0.000 0.994 229 D CA 1.046 55.041 54.000 -0.007 0.000 0.830 229 D CB -0.341 40.488 40.800 0.049 0.000 0.959 229 D HN 0.415 nan 8.370 nan 0.000 0.452 230 M N 0.276 119.864 119.600 -0.019 0.000 2.175 230 M HA -0.166 4.314 4.480 0.000 0.000 0.264 230 M C 1.828 178.110 176.300 -0.030 0.000 1.063 230 M CA 1.180 56.475 55.300 -0.010 0.000 1.119 230 M CB 0.191 32.799 32.600 0.014 0.000 1.377 230 M HN -0.145 nan 8.290 nan 0.000 0.415 231 Q N 0.245 120.006 119.800 -0.064 0.000 2.119 231 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 231 Q C 1.855 177.800 176.000 -0.091 0.000 0.972 231 Q CA 1.186 56.950 55.803 -0.066 0.000 0.847 231 Q CB -0.399 28.302 28.738 -0.061 0.000 0.903 231 Q HN 0.551 nan 8.270 nan 0.000 0.433 232 E N 0.534 120.621 120.200 -0.188 0.000 2.106 232 E HA -0.125 4.225 4.350 0.000 0.000 0.192 232 E C 2.037 178.624 176.600 -0.022 0.000 0.984 232 E CA 0.492 56.802 56.400 -0.150 0.000 0.806 232 E CB -0.150 29.396 29.700 -0.256 0.000 0.750 232 E HN 0.168 nan 8.360 nan 0.000 0.458 233 L N 0.696 121.908 121.223 -0.019 0.000 2.109 233 L HA 0.036 4.376 4.340 0.000 0.000 0.207 233 L C 2.135 179.081 176.870 0.126 0.000 1.086 233 L CA 1.646 56.513 54.840 0.045 0.000 0.760 233 L CB -0.684 41.379 42.059 0.006 0.000 0.910 233 L HN 0.010 nan 8.230 nan 0.000 0.437 234 A N -0.538 122.323 122.820 0.069 0.000 1.933 234 A HA -0.077 4.243 4.320 0.000 0.000 0.218 234 A C 2.439 180.065 177.584 0.069 0.000 1.175 234 A CA 1.618 53.696 52.037 0.069 0.000 0.628 234 A CB -1.023 18.000 19.000 0.038 0.000 0.814 234 A HN 0.515 nan 8.150 nan 0.000 0.444 235 A N -1.066 121.789 122.820 0.058 0.000 1.902 235 A HA -0.044 4.276 4.320 0.000 0.000 0.217 235 A C 2.059 179.684 177.584 0.068 0.000 1.181 235 A CA 1.572 53.635 52.037 0.043 0.000 0.623 235 A CB -0.723 18.295 19.000 0.030 0.000 0.818 235 A HN 0.722 nan 8.150 nan 0.000 0.443 236 F N 0.681 120.610 119.950 -0.035 0.000 2.102 236 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 236 F C 1.922 177.697 175.800 -0.042 0.000 1.105 236 F CA 1.875 59.856 58.000 -0.032 0.000 1.239 236 F CB -0.221 38.768 39.000 -0.018 0.000 0.991 236 F HN 0.178 nan 8.300 nan 0.000 0.474 237 I N 0.409 121.048 120.570 0.114 0.000 2.226 237 I HA -0.296 3.874 4.170 0.000 0.000 0.245 237 I C 2.716 178.722 176.117 -0.185 0.000 1.100 237 I CA 1.250 62.543 61.300 -0.010 0.000 1.374 237 I CB -0.981 37.098 38.000 0.131 0.000 1.057 237 I HN 0.268 nan 8.210 nan 0.000 0.413 238 A N -0.046 122.693 122.820 -0.135 0.000 1.873 238 A HA -0.246 4.074 4.320 0.000 0.000 0.215 238 A C 2.240 179.609 177.584 -0.358 0.000 1.186 238 A CA 1.517 53.401 52.037 -0.255 0.000 0.616 238 A CB -0.592 18.373 19.000 -0.058 0.000 0.823 238 A HN 0.316 nan 8.150 nan 0.000 0.442 239 Q N -0.403 119.250 119.800 -0.246 0.000 2.096 239 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 239 Q C 2.003 177.819 176.000 -0.306 0.000 0.982 239 Q CA 1.525 57.188 55.803 -0.232 0.000 0.850 239 Q CB -0.161 28.473 28.738 -0.173 0.000 0.901 239 Q HN 0.478 nan 8.270 nan 0.000 0.422 240 R N 0.422 120.663 120.500 -0.431 0.000 2.313 240 R HA 0.067 4.407 4.340 0.000 0.000 0.199 240 R C -0.065 176.029 176.300 -0.343 0.000 0.958 240 R CA 0.126 55.972 56.100 -0.425 0.000 1.047 240 R CB 0.232 30.132 30.300 -0.667 0.000 0.955 240 R HN 0.100 nan 8.270 nan 0.000 0.481 241 K N 0.922 121.043 120.400 -0.464 0.000 3.077 241 K HA -0.163 4.157 4.320 0.000 0.000 0.264 241 K C -0.259 176.237 176.600 -0.173 0.000 1.008 241 K CA 0.540 56.503 56.287 -0.540 0.000 0.740 241 K CB -2.263 30.078 32.500 -0.265 0.000 1.273 241 K HN 0.301 nan 8.250 nan 0.000 0.477 242 L N 1.314 122.475 121.223 -0.103 0.000 2.453 242 L HA 0.029 4.369 4.340 0.000 0.000 0.272 242 L C -0.083 176.876 176.870 0.147 0.000 1.182 242 L CA -1.278 53.584 54.840 0.036 0.000 0.858 242 L CB 0.038 42.117 42.059 0.033 0.000 1.120 242 L HN -0.013 nan 8.230 nan 0.000 0.474 243 P HA -0.033 nan 4.420 nan 0.000 0.218 243 P C 0.104 177.366 177.300 -0.062 0.000 1.152 243 P CA 0.908 64.014 63.100 0.011 0.000 0.826 243 P CB 0.480 32.179 31.700 -0.002 0.000 0.790 244 A N -0.460 122.301 122.820 -0.098 0.000 2.587 244 A HA 0.723 5.043 4.320 0.000 0.000 0.293 244 A C -0.695 176.694 177.584 -0.326 0.000 1.087 244 A CA -0.803 51.073 52.037 -0.268 0.000 0.692 244 A CB 1.043 19.782 19.000 -0.435 0.000 1.291 244 A HN 0.104 nan 8.150 nan 0.000 0.407 245 I N -2.536 117.763 120.570 -0.451 0.000 3.042 245 I HA 0.939 5.109 4.170 0.000 0.000 0.310 245 I C -1.528 174.243 176.117 -0.576 0.000 1.117 245 I CA -1.049 60.070 61.300 -0.302 0.000 1.003 245 I CB 2.129 40.090 38.000 -0.065 0.000 1.228 245 I HN 0.443 nan 8.210 nan 0.000 0.443 246 F N 2.797 122.694 119.950 -0.089 0.000 2.563 246 F HA 0.667 5.194 4.527 -0.000 0.000 0.316 246 F C 0.228 175.975 175.800 -0.087 0.000 1.076 246 F CA -0.877 57.052 58.000 -0.118 0.000 0.921 246 F CB 1.808 40.698 39.000 -0.184 0.000 1.209 246 F HN 0.433 nan 8.300 nan 0.000 0.462 247 I N -1.211 119.397 120.570 0.063 0.000 2.918 247 I HA 0.729 4.900 4.170 0.000 0.000 0.316 247 I C -0.861 175.290 176.117 0.057 0.000 1.001 247 I CA -0.732 60.567 61.300 -0.003 0.000 1.142 247 I CB 1.695 39.522 38.000 -0.290 0.000 1.356 247 I HN 0.549 nan 8.210 nan 0.000 0.524 248 E N 0.518 120.802 120.200 0.140 0.000 2.336 248 E HA 0.249 4.599 4.350 0.000 0.000 0.267 248 E C 0.080 176.813 176.600 0.221 0.000 0.906 248 E CA -0.591 55.912 56.400 0.172 0.000 0.781 248 E CB 2.105 31.966 29.700 0.269 0.000 1.261 248 E HN 0.742 nan 8.360 nan 0.000 0.436 249 S N -0.519 115.277 115.700 0.161 0.000 2.555 249 S HA -0.086 4.384 4.470 0.000 0.000 0.230 249 S C 1.184 175.895 174.600 0.184 0.000 0.978 249 S CA 0.865 59.178 58.200 0.188 0.000 0.934 249 S CB -0.165 63.160 63.200 0.209 0.000 0.766 249 S HN 0.401 nan 8.310 nan 0.000 0.533 250 S N 0.078 115.892 115.700 0.190 0.000 2.730 250 S HA 0.520 4.990 4.470 0.000 0.000 0.244 250 S C 0.005 174.671 174.600 0.110 0.000 1.022 250 S CA -0.734 57.552 58.200 0.144 0.000 1.014 250 S CB -0.287 63.009 63.200 0.160 0.000 0.963 250 S HN 0.485 nan 8.310 nan 0.000 0.540 251 I N 1.689 122.336 120.570 0.128 0.000 2.582 251 I HA 0.431 4.601 4.170 0.000 0.000 0.292 251 I C -2.922 173.256 176.117 0.101 0.000 1.066 251 I CA -2.759 58.603 61.300 0.103 0.000 1.053 251 I CB 2.338 40.412 38.000 0.123 0.000 1.241 251 I HN -0.159 nan 8.210 nan 0.000 0.421 252 P HA 0.006 nan 4.420 nan 0.000 0.260 252 P C 0.200 177.566 177.300 0.110 0.000 1.185 252 P CA 0.469 63.574 63.100 0.008 0.000 0.763 252 P CB 0.158 31.867 31.700 0.017 0.000 0.776 253 H N 3.497 122.590 119.070 0.039 0.000 2.422 253 H HA -0.191 4.365 4.556 0.000 0.000 0.298 253 H C 1.992 177.337 175.328 0.029 0.000 1.098 253 H CA 0.984 57.053 56.048 0.035 0.000 1.315 253 H CB 0.119 29.897 29.762 0.026 0.000 1.382 253 H HN 0.513 nan 8.280 nan 0.000 0.523 254 K N 1.023 121.510 120.400 0.146 0.000 2.173 254 K HA -0.202 4.118 4.320 0.000 0.000 0.207 254 K C 1.333 177.976 176.600 0.071 0.000 1.046 254 K CA 1.783 58.121 56.287 0.086 0.000 0.929 254 K CB -0.136 32.396 32.500 0.054 0.000 0.720 254 K HN 0.326 nan 8.250 nan 0.000 0.453 255 N N 1.189 119.937 118.700 0.080 0.000 2.135 255 N HA -0.095 4.645 4.740 0.000 0.000 0.186 255 N C 2.002 177.549 175.510 0.062 0.000 1.027 255 N CA 1.351 54.441 53.050 0.067 0.000 0.849 255 N CB -0.401 38.129 38.487 0.071 0.000 1.002 255 N HN 0.048 nan 8.380 nan 0.000 0.425 256 V N 1.936 121.893 119.914 0.072 0.000 2.667 256 V HA -0.133 3.987 4.120 0.000 0.000 0.252 256 V C 2.026 178.136 176.094 0.027 0.000 1.065 256 V CA 1.322 63.652 62.300 0.051 0.000 1.083 256 V CB -0.410 31.443 31.823 0.051 0.000 0.692 256 V HN 0.285 nan 8.190 nan 0.000 0.468 257 E N 0.308 120.527 120.200 0.032 0.000 2.106 257 E HA -0.161 4.189 4.350 0.000 0.000 0.192 257 E C 2.328 178.937 176.600 0.016 0.000 0.984 257 E CA 1.245 57.655 56.400 0.016 0.000 0.806 257 E CB -0.295 29.423 29.700 0.030 0.000 0.750 257 E HN 0.603 nan 8.360 nan 0.000 0.458 258 A N 1.090 123.926 122.820 0.027 0.000 1.969 258 A HA -0.148 4.172 4.320 0.000 0.000 0.218 258 A C 2.134 179.731 177.584 0.022 0.000 1.169 258 A CA 0.884 52.935 52.037 0.024 0.000 0.635 258 A CB -0.415 18.603 19.000 0.029 0.000 0.810 258 A HN 0.233 nan 8.150 nan 0.000 0.445 259 L N 0.064 121.303 121.223 0.026 0.000 2.056 259 L HA -0.102 4.238 4.340 0.000 0.000 0.207 259 L C 2.411 179.294 176.870 0.023 0.000 1.078 259 L CA 2.379 57.236 54.840 0.028 0.000 0.749 259 L CB -0.615 41.465 42.059 0.036 0.000 0.901 259 L HN 0.468 nan 8.230 nan 0.000 0.433 260 R N -0.554 119.952 120.500 0.010 0.000 2.096 260 R HA -0.177 4.163 4.340 0.000 0.000 0.235 260 R C 1.719 178.017 176.300 -0.004 0.000 1.127 260 R CA 1.923 58.020 56.100 -0.005 0.000 0.968 260 R CB -0.410 29.873 30.300 -0.029 0.000 0.861 260 R HN 0.454 nan 8.270 nan 0.000 0.440 261 D N 0.340 120.740 120.400 0.000 0.000 2.144 261 D HA -0.083 4.557 4.640 0.000 0.000 0.200 261 D C 1.735 178.039 176.300 0.008 0.000 0.978 261 D CA 1.359 55.359 54.000 0.000 0.000 0.833 261 D CB -0.213 40.589 40.800 0.003 0.000 0.961 261 D HN 0.375 nan 8.370 nan 0.000 0.470 262 A N 0.694 123.523 122.820 0.015 0.000 1.972 262 A HA -0.111 4.209 4.320 0.000 0.000 0.219 262 A C 2.481 180.080 177.584 0.026 0.000 1.169 262 A CA 0.964 53.013 52.037 0.019 0.000 0.635 262 A CB -0.584 18.428 19.000 0.021 0.000 0.810 262 A HN 0.141 nan 8.150 nan 0.000 0.446 263 V N -0.152 119.782 119.914 0.034 0.000 2.358 263 V HA -0.282 3.839 4.120 0.000 0.000 0.246 263 V C 2.585 178.709 176.094 0.051 0.000 1.047 263 V CA 2.115 64.449 62.300 0.057 0.000 1.035 263 V CB -0.831 31.040 31.823 0.081 0.000 0.658 263 V HN 0.629 nan 8.190 nan 0.000 0.452 264 Q N -0.103 119.707 119.800 0.017 0.000 2.119 264 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 264 Q C 2.340 178.346 176.000 0.009 0.000 0.972 264 Q CA 1.536 57.338 55.803 -0.002 0.000 0.847 264 Q CB -0.379 28.346 28.738 -0.022 0.000 0.903 264 Q HN 0.661 nan 8.270 nan 0.000 0.433 265 A N 1.063 123.891 122.820 0.012 0.000 2.178 265 A HA -0.145 4.175 4.320 0.000 0.000 0.218 265 A C 1.516 179.111 177.584 0.017 0.000 1.157 265 A CA 0.940 52.984 52.037 0.012 0.000 0.689 265 A CB -0.166 18.841 19.000 0.012 0.000 0.787 265 A HN 0.193 nan 8.150 nan 0.000 0.465 266 R N -1.429 119.087 120.500 0.027 0.000 2.466 266 R HA 0.293 4.633 4.340 0.000 0.000 0.279 266 R C 1.060 177.385 176.300 0.041 0.000 0.976 266 R CA 0.418 56.536 56.100 0.030 0.000 1.081 266 R CB 0.040 30.358 30.300 0.031 0.000 1.215 266 R HN 0.565 nan 8.270 nan 0.000 0.546 267 G N 1.148 109.971 108.800 0.039 0.000 2.148 267 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 267 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 267 G C -0.334 174.617 174.900 0.084 0.000 0.981 267 G CA 0.496 45.621 45.100 0.042 0.000 0.670 267 G HN 0.549 nan 8.290 nan 0.000 0.528 268 H N -0.524 118.532 119.070 -0.024 0.000 2.529 268 H HA 0.626 5.182 4.556 -0.000 0.000 0.348 268 H C -0.274 175.035 175.328 -0.031 0.000 1.079 268 H CA -0.519 55.511 56.048 -0.031 0.000 1.198 268 H CB 1.792 31.533 29.762 -0.036 0.000 1.521 268 H HN 0.209 nan 8.280 nan 0.000 0.514 269 V N 6.359 125.922 119.914 -0.585 0.000 2.383 269 V HA 0.338 4.458 4.120 0.000 0.000 0.275 269 V C -0.262 175.465 176.094 -0.611 0.000 1.036 269 V CA -0.600 61.442 62.300 -0.430 0.000 0.889 269 V CB 0.942 32.608 31.823 -0.262 0.000 0.985 269 V HN 0.566 nan 8.190 nan 0.000 0.459 270 V N 5.615 125.335 119.914 -0.324 0.000 2.709 270 V HA 0.521 4.641 4.120 0.000 0.000 0.308 270 V C -0.380 175.623 176.094 -0.151 0.000 1.062 270 V CA -0.367 61.811 62.300 -0.203 0.000 0.901 270 V CB 2.230 34.027 31.823 -0.043 0.000 1.003 270 V HN 1.008 nan 8.190 nan 0.000 0.425 271 Q N 4.428 124.134 119.800 -0.157 0.000 2.215 271 Q HA 0.575 4.915 4.340 0.000 0.000 0.256 271 Q C -0.824 175.045 176.000 -0.218 0.000 0.972 271 Q CA -0.750 54.955 55.803 -0.164 0.000 0.889 271 Q CB 2.698 31.341 28.738 -0.158 0.000 1.281 271 Q HN 0.678 nan 8.270 nan 0.000 0.456 272 I N 1.536 121.981 120.570 -0.207 0.000 2.291 272 I HA 0.097 4.267 4.170 0.000 0.000 0.292 272 I C 1.132 177.057 176.117 -0.320 0.000 1.064 272 I CA 0.068 61.210 61.300 -0.263 0.000 1.269 272 I CB 0.826 38.720 38.000 -0.177 0.000 1.418 272 I HN 0.891 nan 8.210 nan 0.000 0.485 273 G N 4.464 112.914 108.800 -0.582 0.000 2.679 273 G HA2 0.349 4.309 3.960 0.000 0.000 0.212 273 G HA3 0.349 4.309 3.960 0.000 0.000 0.212 273 G C 0.675 175.464 174.900 -0.185 0.000 1.137 273 G CA 0.681 45.469 45.100 -0.520 0.000 0.787 273 G HN 0.854 nan 8.290 nan 0.000 0.534 274 G N -1.210 107.530 108.800 -0.101 0.000 2.369 274 G HA2 0.265 4.225 3.960 0.000 0.000 0.293 274 G HA3 0.265 4.225 3.960 0.000 0.000 0.293 274 G C -1.600 173.353 174.900 0.089 0.000 1.301 274 G CA -0.599 44.531 45.100 0.050 0.000 0.913 274 G HN 0.244 nan 8.290 nan 0.000 0.540 275 E N -0.357 119.862 120.200 0.032 0.000 2.171 275 E HA 0.647 4.997 4.350 0.000 0.000 0.271 275 E C -0.394 176.162 176.600 -0.073 0.000 0.916 275 E CA -0.682 55.689 56.400 -0.047 0.000 0.774 275 E CB 1.147 30.774 29.700 -0.121 0.000 1.128 275 E HN 0.469 nan 8.360 nan 0.000 0.403 276 L N 3.386 124.543 121.223 -0.110 0.000 2.334 276 L HA 0.479 4.819 4.340 0.000 0.000 0.270 276 L C -0.649 176.117 176.870 -0.173 0.000 1.018 276 L CA -1.076 53.676 54.840 -0.146 0.000 0.811 276 L CB 0.995 42.956 42.059 -0.164 0.000 1.271 276 L HN 0.552 nan 8.230 nan 0.000 0.443 277 F N 0.173 120.263 119.950 0.233 0.000 2.371 277 F HA 0.216 4.743 4.527 -0.000 0.000 0.363 277 F C 1.130 177.184 175.800 0.423 0.000 1.122 277 F CA -0.380 57.765 58.000 0.241 0.000 1.129 277 F CB 1.277 40.372 39.000 0.159 0.000 1.173 277 F HN 0.542 nan 8.300 nan 0.000 0.489 278 S N 0.404 116.438 115.700 0.556 0.000 2.431 278 S HA 0.011 4.481 4.470 0.000 0.000 0.210 278 S C 1.052 176.033 174.600 0.636 0.000 1.013 278 S CA 0.438 58.988 58.200 0.585 0.000 0.920 278 S CB -0.031 63.424 63.200 0.425 0.000 0.882 278 S HN 0.452 nan 8.310 nan 0.000 0.567 279 D N 1.998 122.689 120.400 0.484 0.000 2.367 279 D HA 0.568 5.208 4.640 0.000 0.000 0.207 279 D C 0.368 176.671 176.300 0.004 0.000 1.034 279 D CA 0.579 54.769 54.000 0.316 0.000 0.861 279 D CB 0.988 41.981 40.800 0.321 0.000 0.943 279 D HN 0.522 nan 8.370 nan 0.000 0.515 280 A N -0.056 122.818 122.820 0.090 0.000 2.556 280 A HA 0.695 5.015 4.320 0.000 0.000 0.294 280 A C -0.319 177.271 177.584 0.009 0.000 1.091 280 A CA -0.633 51.396 52.037 -0.013 0.000 0.704 280 A CB 1.570 20.588 19.000 0.030 0.000 1.300 280 A HN -0.083 nan 8.150 nan 0.000 0.406 281 M N 0.755 120.252 119.600 -0.172 0.000 2.363 281 M HA 0.470 4.950 4.480 0.000 0.000 0.280 281 M C 1.128 177.087 176.300 -0.569 0.000 1.182 281 M CA -0.271 54.773 55.300 -0.427 0.000 0.974 281 M CB 0.707 33.107 32.600 -0.333 0.000 1.452 281 M HN 0.868 nan 8.290 nan 0.000 0.507 282 G N -0.319 107.904 108.800 -0.963 0.000 2.553 282 G HA2 0.190 4.150 3.960 0.000 0.000 0.278 282 G HA3 0.190 4.150 3.960 0.000 0.000 0.278 282 G C -0.635 174.125 174.900 -0.233 0.000 1.349 282 G CA -0.624 44.128 45.100 -0.579 0.000 1.037 282 G HN 0.661 nan 8.290 nan 0.000 0.508 283 D N 0.081 120.418 120.400 -0.105 0.000 2.382 283 D HA 0.366 5.006 4.640 0.000 0.000 0.240 283 D C 0.844 177.099 176.300 -0.076 0.000 1.146 283 D CA 0.321 54.284 54.000 -0.063 0.000 0.897 283 D CB 1.052 41.840 40.800 -0.018 0.000 1.197 283 D HN 0.484 nan 8.370 nan 0.000 0.432 284 A N 0.459 123.242 122.820 -0.061 0.000 2.483 284 A HA 0.446 4.766 4.320 0.000 0.000 0.238 284 A C 1.464 179.023 177.584 -0.040 0.000 1.070 284 A CA 0.618 52.621 52.037 -0.056 0.000 0.770 284 A CB 0.020 18.991 19.000 -0.048 0.000 1.008 284 A HN 0.821 nan 8.150 nan 0.000 0.497 285 G N 0.683 109.460 108.800 -0.038 0.000 2.299 285 G HA2 -0.202 3.758 3.960 0.000 0.000 0.237 285 G HA3 -0.202 3.758 3.960 0.000 0.000 0.237 285 G C 0.742 175.628 174.900 -0.024 0.000 1.027 285 G CA 1.152 46.237 45.100 -0.025 0.000 0.619 285 G HN 2.180 nan 8.290 nan 0.000 0.513 286 T N -0.745 113.789 114.554 -0.034 0.000 2.918 286 T HA 0.626 4.976 4.350 0.000 0.000 0.283 286 T C 1.785 176.459 174.700 -0.044 0.000 1.001 286 T CA 0.907 62.989 62.100 -0.030 0.000 1.041 286 T CB 1.589 70.441 68.868 -0.028 0.000 1.028 286 T HN 1.184 nan 8.240 nan 0.000 0.511 287 S N 0.616 116.299 115.700 -0.027 0.000 2.423 287 S HA -0.109 4.361 4.470 0.000 0.000 0.231 287 S C 1.452 176.012 174.600 -0.066 0.000 1.014 287 S CA 0.783 58.965 58.200 -0.030 0.000 0.965 287 S CB -0.663 62.532 63.200 -0.007 0.000 0.785 287 S HN 0.802 nan 8.310 nan 0.000 0.495 288 E N 1.715 121.855 120.200 -0.099 0.000 2.409 288 E HA 0.122 4.472 4.350 0.000 0.000 0.198 288 E C 1.757 178.123 176.600 -0.390 0.000 1.024 288 E CA 0.745 56.993 56.400 -0.253 0.000 0.861 288 E CB -0.698 28.831 29.700 -0.286 0.000 0.788 288 E HN 0.693 nan 8.360 nan 0.000 0.521 289 G N 0.539 109.200 108.800 -0.232 0.000 3.181 289 G HA2 -0.007 3.953 3.960 0.000 0.000 0.219 289 G HA3 -0.007 3.953 3.960 0.000 0.000 0.219 289 G C 0.298 175.119 174.900 -0.132 0.000 1.182 289 G CA 0.499 45.477 45.100 -0.203 0.000 0.791 289 G HN 0.279 nan 8.290 nan 0.000 0.537 290 T N -4.520 109.972 114.554 -0.103 0.000 2.924 290 T HA 0.369 4.719 4.350 0.000 0.000 0.291 290 T C 0.772 175.485 174.700 0.022 0.000 1.045 290 T CA -0.914 61.181 62.100 -0.008 0.000 1.015 290 T CB 1.925 70.810 68.868 0.029 0.000 1.103 290 T HN 0.027 nan 8.240 nan 0.000 0.496 291 Y N 1.976 122.286 120.300 0.017 0.000 2.145 291 Y HA -0.033 4.517 4.550 0.000 0.000 0.286 291 Y C 2.120 178.052 175.900 0.052 0.000 1.145 291 Y CA 1.645 59.758 58.100 0.023 0.000 1.148 291 Y CB -0.841 37.692 38.460 0.122 0.000 0.981 291 Y HN 0.456 nan 8.280 nan 0.000 0.507 292 V N 0.282 120.152 119.914 -0.074 0.000 2.343 292 V HA -0.273 3.847 4.120 0.000 0.000 0.247 292 V C 2.591 178.606 176.094 -0.132 0.000 1.051 292 V CA 2.003 64.205 62.300 -0.163 0.000 1.036 292 V CB -1.565 30.250 31.823 -0.014 0.000 0.654 292 V HN 0.634 nan 8.190 nan 0.000 0.451 293 G N -1.053 107.705 108.800 -0.070 0.000 2.421 293 G HA2 -0.264 3.697 3.960 0.000 0.000 0.217 293 G HA3 -0.264 3.697 3.960 0.000 0.000 0.217 293 G C 1.601 176.497 174.900 -0.006 0.000 1.143 293 G CA 0.941 46.019 45.100 -0.038 0.000 0.784 293 G HN 0.435 nan 8.290 nan 0.000 0.541 294 M N 0.595 120.151 119.600 -0.073 0.000 2.067 294 M HA -0.074 4.406 4.480 0.000 0.000 0.260 294 M C 2.453 178.856 176.300 0.173 0.000 1.069 294 M CA 1.568 56.865 55.300 -0.005 0.000 1.117 294 M CB -0.221 32.323 32.600 -0.094 0.000 1.334 294 M HN 0.093 nan 8.290 nan 0.000 0.407 295 V N 0.581 120.502 119.914 0.011 0.000 2.358 295 V HA -0.236 3.884 4.120 0.000 0.000 0.246 295 V C 2.358 178.502 176.094 0.083 0.000 1.047 295 V CA 2.292 64.629 62.300 0.061 0.000 1.035 295 V CB -1.301 30.458 31.823 -0.106 0.000 0.658 295 V HN 0.577 nan 8.190 nan 0.000 0.452 296 T N -0.850 113.740 114.554 0.059 0.000 2.720 296 T HA -0.281 4.069 4.350 0.000 0.000 0.268 296 T C 1.837 176.621 174.700 0.141 0.000 1.037 296 T CA 2.219 64.383 62.100 0.107 0.000 1.144 296 T CB -0.405 68.460 68.868 -0.006 0.000 0.864 296 T HN 0.772 nan 8.240 nan 0.000 0.444 297 H N 1.718 120.839 119.070 0.084 0.000 2.319 297 H HA -0.065 4.491 4.556 0.000 0.000 0.299 297 H C 2.259 177.609 175.328 0.037 0.000 1.092 297 H CA 1.873 57.986 56.048 0.108 0.000 1.302 297 H CB -0.205 29.704 29.762 0.245 0.000 1.373 297 H HN 0.135 nan 8.280 nan 0.000 0.497 298 N N 0.328 119.074 118.700 0.076 0.000 2.043 298 N HA -0.156 4.584 4.740 0.000 0.000 0.193 298 N C 2.015 177.332 175.510 -0.323 0.000 1.037 298 N CA 1.403 54.343 53.050 -0.183 0.000 0.851 298 N CB -0.519 37.852 38.487 -0.193 0.000 1.027 298 N HN 0.413 nan 8.380 nan 0.000 0.422 299 I N 1.632 122.101 120.570 -0.168 0.000 2.226 299 I HA -0.206 3.964 4.170 0.000 0.000 0.245 299 I C 1.210 177.267 176.117 -0.100 0.000 1.100 299 I CA 1.514 62.744 61.300 -0.117 0.000 1.374 299 I CB -0.390 37.600 38.000 -0.017 0.000 1.057 299 I HN 0.003 nan 8.210 nan 0.000 0.413 300 D N -0.236 120.128 120.400 -0.061 0.000 2.097 300 D HA -0.153 4.488 4.640 0.000 0.000 0.195 300 D C 2.217 178.453 176.300 -0.107 0.000 0.989 300 D CA 1.915 55.889 54.000 -0.043 0.000 0.827 300 D CB -0.522 40.280 40.800 0.004 0.000 0.966 300 D HN 0.312 nan 8.370 nan 0.000 0.456 301 T N 0.981 115.395 114.554 -0.234 0.000 2.746 301 T HA -0.079 4.271 4.350 0.000 0.000 0.267 301 T C 2.230 176.883 174.700 -0.078 0.000 1.039 301 T CA 0.632 62.603 62.100 -0.214 0.000 1.142 301 T CB -0.208 68.404 68.868 -0.426 0.000 0.866 301 T HN 0.133 nan 8.240 nan 0.000 0.444 302 I N 0.661 121.080 120.570 -0.251 0.000 2.142 302 I HA -0.156 4.014 4.170 0.000 0.000 0.240 302 I C 2.505 178.656 176.117 0.057 0.000 1.078 302 I CA 0.973 62.129 61.300 -0.240 0.000 1.343 302 I CB -0.474 37.207 38.000 -0.532 0.000 1.046 302 I HN 0.069 nan 8.210 nan 0.000 0.405 303 V N 1.112 121.044 119.914 0.029 0.000 2.332 303 V HA -0.333 3.788 4.120 0.000 0.000 0.248 303 V C 2.707 178.835 176.094 0.058 0.000 1.055 303 V CA 2.078 64.421 62.300 0.071 0.000 1.038 303 V CB -1.127 30.715 31.823 0.032 0.000 0.651 303 V HN 0.520 nan 8.190 nan 0.000 0.450 304 A N -0.131 122.710 122.820 0.036 0.000 1.902 304 A HA -0.117 4.203 4.320 0.000 0.000 0.217 304 A C 2.374 179.984 177.584 0.043 0.000 1.181 304 A CA 2.196 54.251 52.037 0.029 0.000 0.623 304 A CB -0.695 18.312 19.000 0.012 0.000 0.818 304 A HN 0.591 nan 8.150 nan 0.000 0.443 305 A N -0.737 122.136 122.820 0.088 0.000 1.970 305 A HA 0.183 4.503 4.320 0.000 0.000 0.216 305 A C 2.022 179.643 177.584 0.063 0.000 1.170 305 A CA 1.153 53.228 52.037 0.062 0.000 0.645 305 A CB -0.369 18.672 19.000 0.067 0.000 0.816 305 A HN 0.446 nan 8.150 nan 0.000 0.447 306 L N -0.868 120.434 121.223 0.132 0.000 2.446 306 L HA 0.164 4.504 4.340 0.000 0.000 0.219 306 L C 1.736 178.642 176.870 0.061 0.000 1.116 306 L CA 0.118 55.027 54.840 0.115 0.000 0.844 306 L CB -0.593 41.581 42.059 0.192 0.000 0.970 306 L HN 0.398 nan 8.230 nan 0.000 0.457 307 A N 0.421 123.268 122.820 0.046 0.000 2.281 307 A HA 0.468 4.788 4.320 0.000 0.000 0.271 307 A C 0.520 178.108 177.584 0.007 0.000 1.196 307 A CA 0.000 52.050 52.037 0.021 0.000 0.807 307 A CB 0.300 19.309 19.000 0.015 0.000 1.138 307 A HN 0.376 nan 8.150 nan 0.000 0.506 308 R N 0.000 120.500 120.500 -0.000 0.000 2.786 308 R HA 0.000 4.340 4.340 0.000 0.000 0.208 308 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 308 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 308 R HN 0.000 nan 8.270 nan 0.000 0.535