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 3mp3_1_D DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPRDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGXXX XXXXASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.699 174.700 -0.002 0.000 1.109 28 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 28 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 29 L N 2.673 123.896 121.223 -0.001 0.000 2.357 29 L HA 0.586 4.915 4.340 -0.019 0.000 0.273 29 L C -1.835 175.037 176.870 0.003 0.000 1.080 29 L CA -2.110 52.730 54.840 0.000 0.000 0.803 29 L CB 0.855 42.914 42.059 -0.001 0.000 1.174 29 L HN 0.606 nan 8.230 nan 0.000 0.443 30 P HA 0.149 nan 4.420 nan 0.000 0.275 30 P C -0.378 176.932 177.300 0.017 0.000 1.227 30 P CA -0.531 62.575 63.100 0.010 0.000 0.781 30 P CB 1.334 33.041 31.700 0.011 0.000 0.906 31 K N 1.826 122.238 120.400 0.019 0.000 2.031 31 K HA -0.005 4.303 4.320 -0.019 0.000 0.205 31 K C 0.970 177.606 176.600 0.060 0.000 1.049 31 K CA 1.274 57.577 56.287 0.027 0.000 0.939 31 K CB 0.027 32.535 32.500 0.012 0.000 0.717 31 K HN 0.535 nan 8.250 nan 0.000 0.438 32 R N 0.875 121.416 120.500 0.069 0.000 2.562 32 R HA 0.468 4.796 4.340 -0.019 0.000 0.298 32 R C -0.699 175.652 176.300 0.085 0.000 0.961 32 R CA -0.610 55.571 56.100 0.134 0.000 0.881 32 R CB 2.035 32.429 30.300 0.157 0.000 1.159 32 R HN -0.211 nan 8.270 nan 0.000 0.450 33 V N 2.771 122.725 119.914 0.067 0.000 2.531 33 V HA 0.260 4.368 4.120 -0.019 0.000 0.301 33 V C -0.023 176.078 176.094 0.011 0.000 1.034 33 V CA -0.927 61.389 62.300 0.026 0.000 0.865 33 V CB 2.142 33.967 31.823 0.003 0.000 0.995 33 V HN 0.593 nan 8.190 nan 0.000 0.424 34 K N 5.877 126.287 120.400 0.017 0.000 2.284 34 K HA 0.474 4.783 4.320 -0.019 0.000 0.287 34 K C -0.700 175.896 176.600 -0.007 0.000 1.081 34 K CA -0.322 55.971 56.287 0.009 0.000 0.910 34 K CB 0.501 33.017 32.500 0.027 0.000 1.088 34 K HN 0.630 nan 8.250 nan 0.000 0.478 35 I N 4.169 124.725 120.570 -0.024 0.000 2.428 35 I HA 0.106 4.265 4.170 -0.019 0.000 0.289 35 I C -0.154 175.953 176.117 -0.017 0.000 1.019 35 I CA -0.909 60.377 61.300 -0.023 0.000 1.351 35 I CB 1.684 39.663 38.000 -0.035 0.000 1.412 35 I HN 0.222 nan 8.210 nan 0.000 0.513 36 V N 5.351 125.264 119.914 -0.002 0.000 2.304 36 V HA 0.145 4.254 4.120 -0.019 0.000 0.278 36 V C 0.063 176.172 176.094 0.026 0.000 1.018 36 V CA -0.645 61.661 62.300 0.011 0.000 0.814 36 V CB 1.136 32.975 31.823 0.026 0.000 1.021 36 V HN 0.643 nan 8.190 nan 0.000 0.440 37 E N 4.064 124.269 120.200 0.008 0.000 2.328 37 E HA 0.125 4.464 4.350 -0.019 0.000 0.265 37 E C 0.472 177.105 176.600 0.054 0.000 1.057 37 E CA 0.040 56.451 56.400 0.018 0.000 0.916 37 E CB 1.131 30.829 29.700 -0.003 0.000 0.993 37 E HN 0.576 nan 8.360 nan 0.000 0.446 38 V N 2.765 122.726 119.914 0.077 0.000 3.043 38 V HA 0.466 4.575 4.120 -0.019 0.000 0.357 38 V C 1.191 177.337 176.094 0.086 0.000 1.372 38 V CA 0.342 62.711 62.300 0.115 0.000 1.214 38 V CB 0.353 32.301 31.823 0.209 0.000 1.224 38 V HN 0.560 nan 8.190 nan 0.000 0.507 39 G N 2.431 111.266 108.800 0.058 0.000 2.484 39 G HA2 -0.073 3.875 3.960 -0.019 0.000 0.215 39 G HA3 -0.073 3.875 3.960 -0.019 0.000 0.215 39 G C 0.187 175.118 174.900 0.052 0.000 1.219 39 G CA 1.407 46.536 45.100 0.047 0.000 0.791 39 G HN 0.601 nan 8.290 nan 0.000 0.550 40 P HA -0.142 nan 4.420 nan 0.000 0.220 40 P C 1.492 178.824 177.300 0.053 0.000 1.144 40 P CA 1.088 64.223 63.100 0.058 0.000 0.800 40 P CB 0.099 31.842 31.700 0.072 0.000 0.772 41 R N 0.262 120.798 120.500 0.061 0.000 1.970 41 R HA 0.015 4.344 4.340 -0.019 0.000 0.200 41 R C 1.947 178.267 176.300 0.034 0.000 1.457 41 R CA 1.039 57.169 56.100 0.049 0.000 1.139 41 R CB -1.254 29.084 30.300 0.065 0.000 0.977 41 R HN -0.132 nan 8.270 nan 0.000 0.477 42 D N -0.169 120.261 120.400 0.051 0.000 2.149 42 D HA -0.090 4.539 4.640 -0.019 0.000 0.198 42 D C 1.579 177.922 176.300 0.071 0.000 0.990 42 D CA 1.737 55.776 54.000 0.065 0.000 0.839 42 D CB -0.404 40.492 40.800 0.161 0.000 0.948 42 D HN 0.502 nan 8.370 nan 0.000 0.460 43 G N -0.226 108.612 108.800 0.062 0.000 2.395 43 G HA2 -0.137 3.812 3.960 -0.019 0.000 0.214 43 G HA3 -0.137 3.812 3.960 -0.019 0.000 0.214 43 G C 1.534 176.446 174.900 0.019 0.000 1.177 43 G CA 0.266 45.391 45.100 0.042 0.000 0.794 43 G HN 0.248 nan 8.290 nan 0.000 0.532 44 L N 0.638 121.871 121.223 0.017 0.000 2.056 44 L HA 0.009 4.338 4.340 -0.019 0.000 0.207 44 L C 2.869 179.736 176.870 -0.005 0.000 1.078 44 L CA 1.812 56.654 54.840 0.004 0.000 0.749 44 L CB -0.871 41.193 42.059 0.009 0.000 0.901 44 L HN 0.399 nan 8.230 nan 0.000 0.433 45 Q N -0.218 119.581 119.800 -0.001 0.000 2.096 45 Q HA -0.228 4.100 4.340 -0.019 0.000 0.204 45 Q C 0.726 176.712 176.000 -0.023 0.000 0.982 45 Q CA 1.975 57.771 55.803 -0.012 0.000 0.850 45 Q CB -0.024 28.704 28.738 -0.016 0.000 0.901 45 Q HN 0.461 nan 8.270 nan 0.000 0.422 46 N N 0.837 119.527 118.700 -0.016 0.000 2.389 46 N HA 0.097 4.825 4.740 -0.019 0.000 0.237 46 N C -1.316 174.179 175.510 -0.026 0.000 1.148 46 N CA 0.091 53.126 53.050 -0.026 0.000 0.854 46 N CB 0.651 39.127 38.487 -0.017 0.000 1.115 46 N HN 0.176 nan 8.380 nan 0.000 0.492 47 E N -0.278 119.907 120.200 -0.026 0.000 2.222 47 E HA 0.271 4.609 4.350 -0.019 0.000 0.267 47 E C 0.446 177.026 176.600 -0.034 0.000 0.884 47 E CA -0.548 55.834 56.400 -0.029 0.000 0.764 47 E CB 1.551 31.236 29.700 -0.025 0.000 1.169 47 E HN -0.082 nan 8.360 nan 0.000 0.413 48 K N 2.475 122.853 120.400 -0.037 0.000 1.980 48 K HA 0.098 4.407 4.320 -0.019 0.000 0.208 48 K C -0.031 176.547 176.600 -0.036 0.000 1.043 48 K CA 0.366 56.631 56.287 -0.038 0.000 0.938 48 K CB 0.025 32.503 32.500 -0.038 0.000 0.724 48 K HN 0.490 nan 8.250 nan 0.000 0.438 49 N N 2.994 121.671 118.700 -0.038 0.000 2.332 49 N HA -0.091 4.637 4.740 -0.019 0.000 0.274 49 N C -0.170 175.316 175.510 -0.040 0.000 1.351 49 N CA 0.685 53.711 53.050 -0.040 0.000 0.875 49 N CB -0.100 38.359 38.487 -0.046 0.000 1.140 49 N HN 0.319 nan 8.380 nan 0.000 0.489 50 I N -0.495 120.053 120.570 -0.037 0.000 2.428 50 I HA 0.358 4.516 4.170 -0.019 0.000 0.289 50 I C 0.544 176.638 176.117 -0.037 0.000 1.019 50 I CA -1.017 60.262 61.300 -0.034 0.000 1.351 50 I CB 0.971 38.954 38.000 -0.029 0.000 1.412 50 I HN 0.025 nan 8.210 nan 0.000 0.513 51 V N 2.346 122.238 119.914 -0.037 0.000 2.850 51 V HA 0.638 4.746 4.120 -0.019 0.000 0.315 51 V C 0.544 176.623 176.094 -0.025 0.000 1.064 51 V CA -0.606 61.671 62.300 -0.039 0.000 0.979 51 V CB 1.240 33.032 31.823 -0.052 0.000 1.039 51 V HN 0.974 nan 8.190 nan 0.000 0.452 52 S N 1.391 117.079 115.700 -0.019 0.000 2.585 52 S HA 0.137 4.595 4.470 -0.019 0.000 0.273 52 S C 1.141 175.743 174.600 0.003 0.000 1.339 52 S CA 0.362 58.557 58.200 -0.009 0.000 1.028 52 S CB 0.770 63.969 63.200 -0.002 0.000 0.906 52 S HN 0.918 nan 8.310 nan 0.000 0.528 53 T N 3.414 117.965 114.554 -0.006 0.000 2.653 53 T HA -0.082 4.256 4.350 -0.019 0.000 0.268 53 T C -0.615 174.096 174.700 0.018 0.000 1.035 53 T CA 1.933 64.029 62.100 -0.005 0.000 1.154 53 T CB -1.516 67.339 68.868 -0.021 0.000 0.862 53 T HN 0.734 nan 8.240 nan 0.000 0.441 54 P HA 0.012 nan 4.420 nan 0.000 0.218 54 P C 1.576 178.931 177.300 0.092 0.000 1.149 54 P CA 0.827 63.955 63.100 0.047 0.000 0.817 54 P CB -0.260 31.466 31.700 0.043 0.000 0.785 55 V N 0.868 120.846 119.914 0.106 0.000 2.490 55 V HA -0.204 3.904 4.120 -0.019 0.000 0.250 55 V C 2.597 178.819 176.094 0.213 0.000 1.061 55 V CA 1.846 64.263 62.300 0.195 0.000 1.064 55 V CB -1.177 30.690 31.823 0.074 0.000 0.670 55 V HN 0.161 nan 8.190 nan 0.000 0.461 56 K N 0.136 120.602 120.400 0.110 0.000 2.031 56 K HA -0.000 4.308 4.320 -0.019 0.000 0.205 56 K C 2.045 178.694 176.600 0.082 0.000 1.049 56 K CA 1.420 57.762 56.287 0.092 0.000 0.939 56 K CB -0.277 32.250 32.500 0.045 0.000 0.717 56 K HN 0.373 nan 8.250 nan 0.000 0.438 57 I N 1.448 122.052 120.570 0.056 0.000 2.454 57 I HA -0.267 3.892 4.170 -0.019 0.000 0.254 57 I C 2.529 178.657 176.117 0.018 0.000 1.156 57 I CA 1.119 62.437 61.300 0.029 0.000 1.433 57 I CB -0.205 37.805 38.000 0.016 0.000 1.082 57 I HN 0.179 nan 8.210 nan 0.000 0.432 58 K N 1.091 121.507 120.400 0.027 0.000 2.007 58 K HA -0.189 4.120 4.320 -0.019 0.000 0.206 58 K C 2.197 178.727 176.600 -0.117 0.000 1.047 58 K CA 1.077 57.314 56.287 -0.085 0.000 0.937 58 K CB -0.104 32.277 32.500 -0.199 0.000 0.718 58 K HN 0.070 nan 8.250 nan 0.000 0.438 59 L N 2.218 123.452 121.223 0.017 0.000 1.963 59 L HA -0.235 4.093 4.340 -0.019 0.000 0.220 59 L C 2.006 178.884 176.870 0.013 0.000 1.076 59 L CA 1.852 56.735 54.840 0.071 0.000 0.772 59 L CB -0.713 41.474 42.059 0.214 0.000 0.892 59 L HN 0.285 nan 8.230 nan 0.000 0.435 60 I N -0.161 120.430 120.570 0.036 0.000 2.236 60 I HA -0.356 3.802 4.170 -0.019 0.000 0.249 60 I C 2.040 178.141 176.117 -0.028 0.000 1.102 60 I CA 1.602 62.924 61.300 0.037 0.000 1.365 60 I CB -0.641 37.404 38.000 0.074 0.000 1.051 60 I HN 0.420 nan 8.210 nan 0.000 0.420 61 D N 0.355 120.722 120.400 -0.056 0.000 2.103 61 D HA -0.120 4.508 4.640 -0.019 0.000 0.199 61 D C 2.285 178.494 176.300 -0.152 0.000 0.978 61 D CA 1.164 55.099 54.000 -0.108 0.000 0.829 61 D CB -0.192 40.611 40.800 0.005 0.000 0.981 61 D HN 0.258 nan 8.370 nan 0.000 0.464 62 M N 0.050 119.580 119.600 -0.115 0.000 2.202 62 M HA -0.124 4.345 4.480 -0.019 0.000 0.262 62 M C 1.936 178.177 176.300 -0.099 0.000 1.063 62 M CA 0.996 56.231 55.300 -0.109 0.000 1.097 62 M CB -0.073 32.443 32.600 -0.140 0.000 1.382 62 M HN 0.024 nan 8.290 nan 0.000 0.413 63 L N -1.360 119.805 121.223 -0.096 0.000 2.291 63 L HA -0.122 4.206 4.340 -0.019 0.000 0.214 63 L C 2.285 179.053 176.870 -0.170 0.000 1.120 63 L CA 0.572 55.358 54.840 -0.090 0.000 0.799 63 L CB -0.363 41.669 42.059 -0.045 0.000 0.925 63 L HN 0.199 nan 8.230 nan 0.000 0.446 64 S N -0.471 115.036 115.700 -0.321 0.000 2.414 64 S HA -0.103 4.356 4.470 -0.019 0.000 0.227 64 S C 1.742 176.104 174.600 -0.397 0.000 1.022 64 S CA 0.745 58.587 58.200 -0.598 0.000 0.958 64 S CB 0.068 62.353 63.200 -1.526 0.000 0.797 64 S HN 0.404 nan 8.310 nan 0.000 0.493 65 E N 1.580 121.656 120.200 -0.207 0.000 2.216 65 E HA 0.115 4.454 4.350 -0.019 0.000 0.192 65 E C 2.049 178.650 176.600 0.001 0.000 0.988 65 E CA 0.718 57.132 56.400 0.024 0.000 0.834 65 E CB -0.174 29.563 29.700 0.062 0.000 0.772 65 E HN 0.472 nan 8.360 nan 0.000 0.479 66 A N 0.116 122.910 122.820 -0.044 0.000 2.121 66 A HA 0.093 4.402 4.320 -0.019 0.000 0.218 66 A C 1.864 179.430 177.584 -0.030 0.000 1.154 66 A CA 1.203 53.222 52.037 -0.030 0.000 0.679 66 A CB -0.526 18.451 19.000 -0.038 0.000 0.795 66 A HN 0.356 nan 8.150 nan 0.000 0.458 67 G N -2.279 106.497 108.800 -0.039 0.000 2.144 67 G HA2 -0.142 3.807 3.960 -0.019 0.000 0.218 67 G HA3 -0.142 3.807 3.960 -0.019 0.000 0.218 67 G C -0.089 174.779 174.900 -0.054 0.000 0.988 67 G CA -0.018 45.066 45.100 -0.027 0.000 0.659 67 G HN 0.271 nan 8.290 nan 0.000 0.522 68 L N 1.685 122.858 121.223 -0.084 0.000 2.485 68 L HA 0.366 4.694 4.340 -0.019 0.000 0.275 68 L C 1.992 178.795 176.870 -0.111 0.000 1.207 68 L CA 1.400 56.184 54.840 -0.094 0.000 0.855 68 L CB 1.087 43.085 42.059 -0.102 0.000 1.114 68 L HN 0.548 nan 8.230 nan 0.000 0.485 69 S N 1.693 117.339 115.700 -0.090 0.000 2.524 69 S HA 0.125 4.583 4.470 -0.019 0.000 0.216 69 S C 0.286 174.807 174.600 -0.132 0.000 0.987 69 S CA 0.093 58.241 58.200 -0.086 0.000 0.909 69 S CB 0.292 63.474 63.200 -0.032 0.000 0.781 69 S HN 0.483 nan 8.310 nan 0.000 0.521 70 V N 0.418 120.247 119.914 -0.142 0.000 2.737 70 V HA 0.627 4.736 4.120 -0.019 0.000 0.298 70 V C -1.954 174.061 176.094 -0.132 0.000 1.163 70 V CA -1.015 61.195 62.300 -0.149 0.000 0.925 70 V CB 1.533 33.327 31.823 -0.048 0.000 1.037 70 V HN 0.363 nan 8.190 nan 0.000 0.433 71 I N 4.654 125.112 120.570 -0.186 0.000 2.436 71 I HA 0.488 4.646 4.170 -0.019 0.000 0.289 71 I C 0.150 176.297 176.117 0.050 0.000 1.010 71 I CA -0.506 60.757 61.300 -0.063 0.000 1.098 71 I CB 2.132 40.093 38.000 -0.064 0.000 1.266 71 I HN 0.680 nan 8.210 nan 0.000 0.434 72 E N 4.267 124.518 120.200 0.086 0.000 2.081 72 E HA 0.077 4.416 4.350 -0.019 0.000 0.270 72 E C 0.409 177.093 176.600 0.141 0.000 1.180 72 E CA -0.013 56.464 56.400 0.129 0.000 0.926 72 E CB 0.783 30.567 29.700 0.140 0.000 1.035 72 E HN 0.630 nan 8.360 nan 0.000 0.418 73 T N 2.073 116.734 114.554 0.179 0.000 2.612 73 T HA -0.072 4.266 4.350 -0.019 0.000 0.259 73 T C 0.832 175.602 174.700 0.115 0.000 1.065 73 T CA 1.059 63.262 62.100 0.171 0.000 1.167 73 T CB 0.113 69.109 68.868 0.212 0.000 0.863 73 T HN 0.450 nan 8.240 nan 0.000 0.407 74 T N -0.442 114.184 114.554 0.121 0.000 2.769 74 T HA 0.458 4.797 4.350 -0.019 0.000 0.306 74 T C -1.885 172.867 174.700 0.087 0.000 1.400 74 T CA -0.667 61.470 62.100 0.062 0.000 1.007 74 T CB 1.798 70.652 68.868 -0.023 0.000 1.392 74 T HN 0.063 nan 8.240 nan 0.000 0.500 75 S N 1.375 117.104 115.700 0.049 0.000 2.438 75 S HA 0.550 5.009 4.470 -0.019 0.000 0.316 75 S C -0.735 173.871 174.600 0.011 0.000 1.084 75 S CA -0.581 57.679 58.200 0.100 0.000 1.107 75 S CB -0.375 62.875 63.200 0.085 0.000 0.981 75 S HN 0.496 nan 8.310 nan 0.000 0.466 76 F N 4.901 124.812 119.950 -0.066 0.000 2.659 76 F HA 0.323 4.844 4.527 -0.010 0.000 0.360 76 F C 0.420 176.134 175.800 -0.144 0.000 1.218 76 F CA 0.023 57.760 58.000 -0.439 0.000 1.317 76 F CB 0.317 39.125 39.000 -0.321 0.000 1.697 76 F HN 0.328 nan 8.300 nan 0.000 0.637 77 V N 0.692 120.675 119.914 0.114 0.000 2.960 77 V HA 0.432 4.541 4.120 -0.019 0.000 0.315 77 V C 0.127 176.368 176.094 0.246 0.000 1.087 77 V CA -0.888 61.547 62.300 0.225 0.000 0.982 77 V CB 2.169 34.169 31.823 0.296 0.000 1.039 77 V HN 0.292 nan 8.190 nan 0.000 0.437 78 S N 5.280 121.119 115.700 0.230 0.000 2.931 78 S HA 0.035 4.494 4.470 -0.019 0.000 0.342 78 S C -1.711 173.034 174.600 0.241 0.000 1.220 78 S CA 0.159 58.492 58.200 0.221 0.000 1.045 78 S CB 0.435 63.755 63.200 0.200 0.000 0.758 78 S HN 0.701 nan 8.310 nan 0.000 0.508 79 P HA -0.029 nan 4.420 nan 0.000 0.239 79 P C 0.639 178.009 177.300 0.117 0.000 1.184 79 P CA 0.620 63.801 63.100 0.135 0.000 0.760 79 P CB 0.126 31.879 31.700 0.088 0.000 0.884 80 K N -2.664 117.833 120.400 0.163 0.000 2.380 80 K HA 0.036 4.345 4.320 -0.019 0.000 0.200 80 K C 1.990 178.720 176.600 0.217 0.000 1.201 80 K CA 0.274 56.653 56.287 0.153 0.000 0.916 80 K CB -1.196 31.393 32.500 0.148 0.000 1.187 80 K HN 0.213 nan 8.250 nan 0.000 0.498 81 W N 2.737 124.062 121.300 0.043 0.000 2.338 81 W HA -0.059 4.593 4.660 -0.014 0.000 0.304 81 W C -0.361 176.180 176.519 0.037 0.000 1.212 81 W CA 1.223 58.593 57.345 0.041 0.000 1.264 81 W CB 0.497 29.992 29.460 0.058 0.000 1.142 81 W HN -0.279 nan 8.180 nan 0.000 0.512 82 V N 2.070 122.094 119.914 0.184 0.000 2.509 82 V HA 0.102 4.210 4.120 -0.019 0.000 0.289 82 V C -1.279 174.861 176.094 0.078 0.000 1.026 82 V CA -1.008 61.328 62.300 0.059 0.000 0.872 82 V CB 1.988 33.859 31.823 0.082 0.000 1.017 82 V HN -0.167 nan 8.190 nan 0.000 0.436 83 P HA -0.077 nan 4.420 nan 0.000 0.216 83 P C 1.125 178.428 177.300 0.006 0.000 1.156 83 P CA 0.896 64.010 63.100 0.022 0.000 0.855 83 P CB 0.596 32.298 31.700 0.004 0.000 0.786 84 Q N -0.368 119.429 119.800 -0.004 0.000 2.242 84 Q HA -0.104 4.224 4.340 -0.019 0.000 0.211 84 Q C 1.605 177.600 176.000 -0.008 0.000 0.992 84 Q CA 1.490 57.287 55.803 -0.011 0.000 0.889 84 Q CB -0.878 27.852 28.738 -0.013 0.000 0.913 84 Q HN 0.290 nan 8.270 nan 0.000 0.422 85 M N -0.850 118.761 119.600 0.017 0.000 2.859 85 M HA 0.295 4.764 4.480 -0.019 0.000 0.297 85 M C 0.851 177.179 176.300 0.047 0.000 1.268 85 M CA 0.160 55.481 55.300 0.035 0.000 1.003 85 M CB 0.007 32.652 32.600 0.076 0.000 1.308 85 M HN 0.179 nan 8.290 nan 0.000 0.502 86 G N 0.941 109.712 108.800 -0.047 0.000 2.985 86 G HA2 -0.038 3.911 3.960 -0.019 0.000 0.209 86 G HA3 -0.038 3.911 3.960 -0.019 0.000 0.209 86 G C 0.461 175.116 174.900 -0.408 0.000 1.165 86 G CA 0.051 45.066 45.100 -0.141 0.000 0.776 86 G HN 0.545 nan 8.290 nan 0.000 0.541 87 D N -0.266 119.920 120.400 -0.356 0.000 2.462 87 D HA 0.047 4.676 4.640 -0.019 0.000 0.221 87 D C 1.450 177.518 176.300 -0.386 0.000 1.173 87 D CA -0.384 53.407 54.000 -0.348 0.000 0.831 87 D CB -0.791 39.910 40.800 -0.166 0.000 1.001 87 D HN 0.486 nan 8.370 nan 0.000 0.499 88 H N -0.663 118.250 119.070 -0.262 0.000 2.362 88 H HA -0.183 4.363 4.556 -0.017 0.000 0.294 88 H C 1.510 176.572 175.328 -0.443 0.000 1.113 88 H CA 2.131 57.881 56.048 -0.497 0.000 1.253 88 H CB -1.280 27.879 29.762 -1.005 0.000 1.363 88 H HN 0.029 nan 8.280 nan 0.000 0.494 89 T N 1.062 115.538 114.554 -0.130 0.000 2.668 89 T HA -0.148 4.191 4.350 -0.019 0.000 0.262 89 T C 1.795 176.514 174.700 0.031 0.000 1.045 89 T CA 1.604 63.758 62.100 0.092 0.000 1.152 89 T CB -0.174 68.799 68.868 0.175 0.000 0.864 89 T HN 0.709 nan 8.240 nan 0.000 0.419 90 E N 1.282 121.463 120.200 -0.031 0.000 2.338 90 E HA -0.046 4.292 4.350 -0.019 0.000 0.197 90 E C 2.128 178.715 176.600 -0.022 0.000 1.007 90 E CA 0.634 57.021 56.400 -0.021 0.000 0.849 90 E CB -0.626 29.052 29.700 -0.036 0.000 0.774 90 E HN 0.363 nan 8.360 nan 0.000 0.506 91 V N 1.110 121.001 119.914 -0.039 0.000 2.446 91 V HA -0.151 3.958 4.120 -0.019 0.000 0.244 91 V C 2.310 178.400 176.094 -0.007 0.000 1.039 91 V CA 1.083 63.367 62.300 -0.027 0.000 1.045 91 V CB -0.395 31.404 31.823 -0.040 0.000 0.681 91 V HN 0.152 nan 8.190 nan 0.000 0.459 92 L N 0.126 121.361 121.223 0.020 0.000 2.093 92 L HA -0.077 4.252 4.340 -0.019 0.000 0.208 92 L C 2.368 179.253 176.870 0.025 0.000 1.085 92 L CA 1.923 56.800 54.840 0.061 0.000 0.755 92 L CB -0.604 41.572 42.059 0.195 0.000 0.904 92 L HN 0.177 nan 8.230 nan 0.000 0.435 93 K N -0.743 119.679 120.400 0.037 0.000 2.062 93 K HA 0.019 4.328 4.320 -0.019 0.000 0.205 93 K C 1.875 178.470 176.600 -0.009 0.000 1.051 93 K CA 1.132 57.430 56.287 0.019 0.000 0.941 93 K CB -0.628 31.892 32.500 0.033 0.000 0.719 93 K HN 0.479 nan 8.250 nan 0.000 0.440 94 G N 2.516 111.309 108.800 -0.010 0.000 2.625 94 G HA2 -0.038 3.910 3.960 -0.019 0.000 0.214 94 G HA3 -0.038 3.910 3.960 -0.019 0.000 0.214 94 G C 0.864 175.747 174.900 -0.028 0.000 1.132 94 G CA 0.005 45.096 45.100 -0.015 0.000 0.782 94 G HN 0.329 nan 8.290 nan 0.000 0.538 95 I N -2.700 117.833 120.570 -0.061 0.000 2.499 95 I HA 0.401 4.559 4.170 -0.019 0.000 0.296 95 I C -0.272 175.784 176.117 -0.103 0.000 0.992 95 I CA -1.015 60.227 61.300 -0.097 0.000 1.297 95 I CB 1.119 39.007 38.000 -0.187 0.000 1.410 95 I HN -0.156 nan 8.210 nan 0.000 0.507 96 Q N 5.045 124.843 119.800 -0.004 0.000 2.276 96 Q HA 0.114 4.442 4.340 -0.019 0.000 0.267 96 Q C -0.714 175.373 176.000 0.146 0.000 1.135 96 Q CA -0.304 55.570 55.803 0.119 0.000 0.910 96 Q CB 0.393 29.340 28.738 0.349 0.000 1.271 96 Q HN 0.377 nan 8.270 nan 0.000 0.417 97 K N 3.512 123.919 120.400 0.013 0.000 2.054 97 K HA 0.092 4.401 4.320 -0.019 0.000 0.242 97 K C -0.381 176.396 176.600 0.296 0.000 1.157 97 K CA 0.136 56.442 56.287 0.031 0.000 1.079 97 K CB -0.509 31.994 32.500 0.005 0.000 1.331 97 K HN 0.325 nan 8.250 nan 0.000 0.317 98 F N 2.835 122.916 119.950 0.218 0.000 2.518 98 F HA 0.109 4.625 4.527 -0.018 0.000 0.359 98 F C -1.361 174.542 175.800 0.172 0.000 1.118 98 F CA -2.047 56.069 58.000 0.193 0.000 1.287 98 F CB -0.327 38.803 39.000 0.216 0.000 1.132 98 F HN 0.294 nan 8.300 nan 0.000 0.587 99 P HA 0.178 nan 4.420 nan 0.000 0.269 99 P C 0.489 177.875 177.300 0.143 0.000 1.209 99 P CA 0.671 63.853 63.100 0.136 0.000 0.776 99 P CB 0.608 32.345 31.700 0.061 0.000 0.876 100 G N 1.959 110.817 108.800 0.098 0.000 2.180 100 G HA2 -0.262 3.686 3.960 -0.019 0.000 0.263 100 G HA3 -0.262 3.686 3.960 -0.019 0.000 0.263 100 G C 0.046 174.973 174.900 0.045 0.000 0.989 100 G CA -0.032 45.107 45.100 0.065 0.000 0.692 100 G HN 0.502 nan 8.290 nan 0.000 0.526 101 I N 0.635 121.240 120.570 0.059 0.000 2.411 101 I HA 0.253 4.412 4.170 -0.019 0.000 0.284 101 I C -0.366 175.607 176.117 -0.240 0.000 1.012 101 I CA -0.951 60.288 61.300 -0.102 0.000 1.119 101 I CB 1.459 39.386 38.000 -0.122 0.000 1.261 101 I HN -0.023 nan 8.210 nan 0.000 0.448 102 N N 5.183 123.738 118.700 -0.241 0.000 2.514 102 N HA 0.290 5.018 4.740 -0.019 0.000 0.277 102 N C -1.226 174.074 175.510 -0.350 0.000 1.126 102 N CA 0.015 52.970 53.050 -0.158 0.000 0.978 102 N CB 0.565 39.023 38.487 -0.049 0.000 1.106 102 N HN 0.390 nan 8.380 nan 0.000 0.461 103 Y N 1.225 121.561 120.300 0.059 0.000 2.747 103 Y HA 0.309 4.847 4.550 -0.020 0.000 0.362 103 Y C -2.043 173.909 175.900 0.088 0.000 1.026 103 Y CA -2.046 56.094 58.100 0.066 0.000 1.135 103 Y CB 0.313 38.812 38.460 0.065 0.000 1.175 103 Y HN 0.446 nan 8.280 nan 0.000 0.643 104 P HA 0.130 nan 4.420 nan 0.000 0.270 104 P C -0.392 177.033 177.300 0.208 0.000 1.227 104 P CA 0.144 63.349 63.100 0.175 0.000 0.788 104 P CB 2.015 33.804 31.700 0.149 0.000 0.926 105 V N -1.899 118.147 119.914 0.221 0.000 2.971 105 V HA 0.457 4.566 4.120 -0.019 0.000 0.309 105 V C -0.819 175.451 176.094 0.293 0.000 1.130 105 V CA -1.273 61.195 62.300 0.280 0.000 0.964 105 V CB 1.645 33.708 31.823 0.400 0.000 1.029 105 V HN 0.131 nan 8.190 nan 0.000 0.427 106 L N 3.612 125.028 121.223 0.322 0.000 2.319 106 L HA 0.647 4.976 4.340 -0.019 0.000 0.280 106 L C 0.893 178.030 176.870 0.444 0.000 1.099 106 L CA 0.506 55.580 54.840 0.390 0.000 0.828 106 L CB 1.305 43.537 42.059 0.287 0.000 1.150 106 L HN 1.023 nan 8.230 nan 0.000 0.442 107 T N 0.884 115.686 114.554 0.413 0.000 3.060 107 T HA 0.370 4.709 4.350 -0.019 0.000 0.367 107 T C -1.765 173.079 174.700 0.241 0.000 1.229 107 T CA -1.589 60.695 62.100 0.307 0.000 1.104 107 T CB 1.275 70.302 68.868 0.265 0.000 1.083 107 T HN 0.380 nan 8.240 nan 0.000 0.524 108 P HA -0.127 nan 4.420 nan 0.000 0.215 108 P C 0.098 177.396 177.300 -0.004 0.000 1.157 108 P CA 1.261 64.354 63.100 -0.011 0.000 0.868 108 P CB 0.031 31.829 31.700 0.163 0.000 0.788 109 N N -2.993 115.739 118.700 0.052 0.000 2.571 109 N HA 0.218 4.947 4.740 -0.019 0.000 0.273 109 N C 0.491 176.040 175.510 0.064 0.000 1.340 109 N CA -0.866 52.198 53.050 0.023 0.000 0.789 109 N CB 0.114 38.593 38.487 -0.013 0.000 1.514 109 N HN -0.309 nan 8.380 nan 0.000 0.499 110 L N 0.460 121.699 121.223 0.027 0.000 2.021 110 L HA -0.195 4.134 4.340 -0.019 0.000 0.215 110 L C 2.293 179.235 176.870 0.120 0.000 1.074 110 L CA 1.948 56.822 54.840 0.056 0.000 0.760 110 L CB -0.620 41.435 42.059 -0.007 0.000 0.889 110 L HN 0.867 nan 8.230 nan 0.000 0.433 111 K N -0.971 119.470 120.400 0.068 0.000 2.015 111 K HA -0.219 4.089 4.320 -0.019 0.000 0.216 111 K C 1.961 178.600 176.600 0.065 0.000 1.052 111 K CA 1.854 58.179 56.287 0.063 0.000 0.937 111 K CB -0.819 31.710 32.500 0.048 0.000 0.719 111 K HN 0.490 nan 8.250 nan 0.000 0.446 112 G N 0.378 109.225 108.800 0.079 0.000 2.450 112 G HA2 -0.277 3.671 3.960 -0.019 0.000 0.220 112 G HA3 -0.277 3.671 3.960 -0.019 0.000 0.220 112 G C 1.343 176.193 174.900 -0.084 0.000 1.130 112 G CA 0.738 45.878 45.100 0.067 0.000 0.760 112 G HN 0.453 nan 8.290 nan 0.000 0.557 113 F N 1.308 121.177 119.950 -0.135 0.000 2.084 113 F HA 0.035 4.550 4.527 -0.019 0.000 0.296 113 F C 2.616 178.273 175.800 -0.237 0.000 1.111 113 F CA 1.798 59.685 58.000 -0.188 0.000 1.224 113 F CB -0.015 38.926 39.000 -0.098 0.000 0.991 113 F HN 0.136 nan 8.300 nan 0.000 0.471 114 E N 0.717 120.904 120.200 -0.022 0.000 2.070 114 E HA -0.216 4.123 4.350 -0.019 0.000 0.197 114 E C 2.298 178.757 176.600 -0.236 0.000 1.004 114 E CA 1.588 57.932 56.400 -0.093 0.000 0.805 114 E CB -0.810 28.911 29.700 0.036 0.000 0.744 114 E HN 0.485 nan 8.360 nan 0.000 0.451 115 A N 0.721 123.412 122.820 -0.215 0.000 1.892 115 A HA -0.202 4.107 4.320 -0.019 0.000 0.218 115 A C 2.403 179.675 177.584 -0.520 0.000 1.188 115 A CA 2.443 54.381 52.037 -0.165 0.000 0.631 115 A CB -1.075 17.978 19.000 0.087 0.000 0.822 115 A HN 0.324 nan 8.150 nan 0.000 0.447 116 A N -0.663 121.356 122.820 -1.336 0.000 1.908 116 A HA -0.042 4.266 4.320 -0.019 0.000 0.218 116 A C 2.165 179.352 177.584 -0.662 0.000 1.181 116 A CA 1.913 53.003 52.037 -1.579 0.000 0.627 116 A CB -1.001 17.109 19.000 -1.483 0.000 0.818 116 A HN 0.523 nan 8.150 nan 0.000 0.445 117 V N -0.247 119.276 119.914 -0.652 0.000 2.759 117 V HA -0.173 3.935 4.120 -0.019 0.000 0.256 117 V C 2.840 178.801 176.094 -0.221 0.000 1.080 117 V CA 1.543 63.584 62.300 -0.432 0.000 1.101 117 V CB -1.128 30.421 31.823 -0.457 0.000 0.698 117 V HN 0.609 nan 8.190 nan 0.000 0.477 118 A N 0.012 122.719 122.820 -0.188 0.000 2.014 118 A HA 0.162 4.471 4.320 -0.019 0.000 0.218 118 A C 2.126 179.706 177.584 -0.007 0.000 1.163 118 A CA 1.436 53.435 52.037 -0.064 0.000 0.652 118 A CB -0.298 18.691 19.000 -0.018 0.000 0.808 118 A HN 0.573 nan 8.150 nan 0.000 0.449 119 A N -1.404 121.424 122.820 0.013 0.000 2.379 119 A HA 0.465 4.773 4.320 -0.019 0.000 0.236 119 A C 1.370 178.976 177.584 0.037 0.000 1.272 119 A CA 0.778 52.865 52.037 0.084 0.000 0.886 119 A CB -0.938 18.209 19.000 0.245 0.000 0.962 119 A HN 1.820 nan 8.150 nan 0.000 0.504 120 G N -0.776 108.011 108.800 -0.021 0.000 2.326 120 G HA2 0.150 4.099 3.960 -0.019 0.000 0.286 120 G HA3 0.150 4.099 3.960 -0.019 0.000 0.286 120 G C 0.199 175.090 174.900 -0.016 0.000 1.096 120 G CA 0.221 45.307 45.100 -0.023 0.000 1.003 120 G HN 1.571 nan 8.290 nan 0.000 0.503 121 A N -0.431 122.349 122.820 -0.067 0.000 2.320 121 A HA 0.754 5.062 4.320 -0.019 0.000 0.287 121 A C 1.087 178.642 177.584 -0.049 0.000 1.181 121 A CA 0.207 52.219 52.037 -0.041 0.000 0.831 121 A CB 0.607 19.536 19.000 -0.118 0.000 1.102 121 A HN 0.459 nan 8.150 nan 0.000 0.513 122 K N 0.731 121.142 120.400 0.017 0.000 2.352 122 K HA 0.115 4.424 4.320 -0.019 0.000 0.194 122 K C 0.261 176.880 176.600 0.031 0.000 1.038 122 K CA 0.613 56.911 56.287 0.019 0.000 1.023 122 K CB 0.558 33.081 32.500 0.038 0.000 0.840 122 K HN 0.800 nan 8.250 nan 0.000 0.519 123 E N 1.144 121.378 120.200 0.056 0.000 2.290 123 E HA 0.221 4.559 4.350 -0.019 0.000 0.274 123 E C -1.469 175.201 176.600 0.117 0.000 0.889 123 E CA -0.783 55.673 56.400 0.092 0.000 0.760 123 E CB 1.939 31.700 29.700 0.102 0.000 1.206 123 E HN -0.054 nan 8.360 nan 0.000 0.419 124 V N 0.508 120.516 119.914 0.157 0.000 2.919 124 V HA 0.807 4.915 4.120 -0.019 0.000 0.316 124 V C -0.774 175.430 176.094 0.184 0.000 1.077 124 V CA -0.697 61.712 62.300 0.182 0.000 0.977 124 V CB 1.834 33.824 31.823 0.278 0.000 1.039 124 V HN 0.388 nan 8.190 nan 0.000 0.441 125 V N 4.255 124.296 119.914 0.211 0.000 2.447 125 V HA 0.491 4.599 4.120 -0.019 0.000 0.292 125 V C 0.092 176.356 176.094 0.283 0.000 1.021 125 V CA -0.383 62.041 62.300 0.206 0.000 0.850 125 V CB 0.999 32.973 31.823 0.252 0.000 1.005 125 V HN 0.997 nan 8.190 nan 0.000 0.426 126 I N 1.494 122.102 120.570 0.063 0.000 3.156 126 I HA 0.811 4.970 4.170 -0.019 0.000 0.306 126 I C -0.591 175.611 176.117 0.141 0.000 1.048 126 I CA -0.371 60.843 61.300 -0.143 0.000 1.207 126 I CB 1.216 38.747 38.000 -0.782 0.000 1.456 126 I HN 0.594 nan 8.210 nan 0.000 0.616 127 F N 0.356 120.301 119.950 -0.007 0.000 2.991 127 F HA 0.812 5.329 4.527 -0.018 0.000 0.355 127 F C -0.323 175.684 175.800 0.345 0.000 1.262 127 F CA -0.678 57.447 58.000 0.209 0.000 1.127 127 F CB 0.364 39.487 39.000 0.206 0.000 1.447 127 F HN 0.719 nan 8.300 nan 0.000 0.584 128 G N 0.774 109.811 108.800 0.395 0.000 3.016 128 G HA2 0.932 4.880 3.960 -0.019 0.000 0.270 128 G HA3 0.932 4.880 3.960 -0.019 0.000 0.270 128 G C -1.579 173.394 174.900 0.122 0.000 1.352 128 G CA -0.647 44.651 45.100 0.330 0.000 1.060 128 G HN 1.161 nan 8.290 nan 0.000 0.538 129 A N -2.438 120.427 122.820 0.075 0.000 2.583 129 A HA 0.779 5.087 4.320 -0.019 0.000 0.289 129 A C 0.289 177.877 177.584 0.007 0.000 1.151 129 A CA 0.255 52.276 52.037 -0.027 0.000 0.695 129 A CB 1.033 19.969 19.000 -0.106 0.000 1.290 129 A HN 1.839 nan 8.150 nan 0.000 0.419 130 A N -0.318 122.484 122.820 -0.030 0.000 2.387 130 A HA 0.549 4.857 4.320 -0.019 0.000 0.234 130 A C 0.757 178.373 177.584 0.053 0.000 1.253 130 A CA 0.889 52.938 52.037 0.019 0.000 0.894 130 A CB -0.320 18.672 19.000 -0.012 0.000 0.963 130 A HN 1.184 nan 8.150 nan 0.000 0.508 131 S N -0.171 115.574 115.700 0.075 0.000 2.474 131 S HA 0.336 4.795 4.470 -0.019 0.000 0.321 131 S C 0.568 175.308 174.600 0.234 0.000 1.080 131 S CA -0.484 57.807 58.200 0.152 0.000 1.106 131 S CB 0.755 64.064 63.200 0.181 0.000 0.984 131 S HN 0.469 nan 8.310 nan 0.000 0.464 132 E N 3.418 123.727 120.200 0.181 0.000 2.107 132 E HA -0.082 4.257 4.350 -0.019 0.000 0.191 132 E C 1.172 177.866 176.600 0.157 0.000 0.982 132 E CA 0.926 57.424 56.400 0.162 0.000 0.809 132 E CB -0.066 29.700 29.700 0.109 0.000 0.756 132 E HN 0.547 nan 8.360 nan 0.000 0.459 133 L N -0.099 121.225 121.223 0.168 0.000 2.201 133 L HA -0.097 4.231 4.340 -0.019 0.000 0.212 133 L C 1.977 178.912 176.870 0.108 0.000 1.105 133 L CA 1.235 56.142 54.840 0.111 0.000 0.775 133 L CB -0.435 41.711 42.059 0.146 0.000 0.913 133 L HN 0.126 nan 8.230 nan 0.000 0.440 134 F N -0.072 119.979 119.950 0.169 0.000 2.147 134 F HA -0.124 4.391 4.527 -0.019 0.000 0.291 134 F C 2.394 178.286 175.800 0.153 0.000 1.093 134 F CA 1.571 59.735 58.000 0.274 0.000 1.263 134 F CB -0.615 38.592 39.000 0.346 0.000 1.036 134 F HN -0.041 nan 8.300 nan 0.000 0.481 135 T N 1.209 116.065 114.554 0.502 0.000 2.570 135 T HA -0.284 4.055 4.350 -0.019 0.000 0.266 135 T C 1.983 176.750 174.700 0.111 0.000 1.071 135 T CA 2.186 64.490 62.100 0.341 0.000 1.172 135 T CB -0.473 68.561 68.868 0.276 0.000 0.864 135 T HN 0.186 nan 8.240 nan 0.000 0.421 136 K N 0.597 121.036 120.400 0.066 0.000 2.127 136 K HA -0.261 4.048 4.320 -0.019 0.000 0.212 136 K C 2.278 178.848 176.600 -0.049 0.000 1.050 136 K CA 1.720 58.008 56.287 0.000 0.000 0.929 136 K CB -0.170 32.321 32.500 -0.014 0.000 0.715 136 K HN 0.127 nan 8.250 nan 0.000 0.457 137 K N 1.355 121.667 120.400 -0.147 0.000 1.969 137 K HA -0.177 4.131 4.320 -0.019 0.000 0.220 137 K C 1.631 178.200 176.600 -0.052 0.000 1.040 137 K CA 2.048 58.218 56.287 -0.195 0.000 0.981 137 K CB -0.857 31.370 32.500 -0.456 0.000 0.746 137 K HN 0.047 nan 8.250 nan 0.000 0.444 138 N N 0.047 118.674 118.700 -0.122 0.000 2.019 138 N HA -0.160 4.568 4.740 -0.019 0.000 0.198 138 N C 0.064 175.742 175.510 0.281 0.000 1.065 138 N CA 2.244 55.344 53.050 0.084 0.000 0.881 138 N CB -0.249 38.232 38.487 -0.009 0.000 1.079 138 N HN 0.326 nan 8.380 nan 0.000 0.460 139 I N 1.311 122.001 120.570 0.198 0.000 2.224 139 I HA 0.055 4.214 4.170 -0.019 0.000 0.293 139 I C 0.021 176.160 176.117 0.036 0.000 1.155 139 I CA -0.234 61.141 61.300 0.125 0.000 1.297 139 I CB -0.739 37.337 38.000 0.126 0.000 1.487 139 I HN 0.348 nan 8.210 nan 0.000 0.564 140 N N 6.012 124.717 118.700 0.009 0.000 2.223 140 N HA 0.063 4.791 4.740 -0.019 0.000 0.271 140 N C -0.562 174.924 175.510 -0.041 0.000 1.315 140 N CA 0.306 53.345 53.050 -0.018 0.000 0.835 140 N CB 0.293 38.759 38.487 -0.035 0.000 1.066 140 N HN 0.799 nan 8.380 nan 0.000 0.486 141 C N 0.276 119.563 119.300 -0.022 0.000 2.624 141 C HA 0.119 4.567 4.460 -0.019 0.000 0.303 141 C C 0.145 175.138 174.990 0.005 0.000 1.192 141 C CA -1.365 57.637 59.018 -0.027 0.000 1.139 141 C CB -0.354 27.350 27.740 -0.061 0.000 1.270 141 C HN 0.623 nan 8.230 nan 0.000 0.511 142 S N 0.313 116.018 115.700 0.008 0.000 2.592 142 S HA 0.243 4.701 4.470 -0.019 0.000 0.256 142 S C 1.269 175.918 174.600 0.081 0.000 1.369 142 S CA 0.213 58.434 58.200 0.036 0.000 0.984 142 S CB 0.287 63.501 63.200 0.023 0.000 0.919 142 S HN 1.079 nan 8.310 nan 0.000 0.576 143 I N 0.420 121.058 120.570 0.113 0.000 2.162 143 I HA -0.116 4.042 4.170 -0.019 0.000 0.238 143 I C 1.880 178.197 176.117 0.335 0.000 1.076 143 I CA 1.588 63.016 61.300 0.213 0.000 1.353 143 I CB -0.121 37.982 38.000 0.170 0.000 1.063 143 I HN 0.573 nan 8.210 nan 0.000 0.408 144 E N 0.737 121.016 120.200 0.133 0.000 2.418 144 E HA -0.168 4.170 4.350 -0.019 0.000 0.197 144 E C 1.370 178.076 176.600 0.177 0.000 1.026 144 E CA 0.456 56.889 56.400 0.055 0.000 0.862 144 E CB 0.070 29.701 29.700 -0.114 0.000 0.799 144 E HN 0.409 nan 8.360 nan 0.000 0.518 145 E N -1.183 119.082 120.200 0.109 0.000 2.476 145 E HA 0.007 4.346 4.350 -0.019 0.000 0.191 145 E C 1.254 177.815 176.600 -0.064 0.000 1.064 145 E CA 0.354 56.768 56.400 0.022 0.000 0.866 145 E CB 0.215 29.912 29.700 -0.006 0.000 0.952 145 E HN 0.227 nan 8.360 nan 0.000 0.492 146 S N -1.202 114.462 115.700 -0.060 0.000 2.499 146 S HA 0.044 4.502 4.470 -0.019 0.000 0.225 146 S C 1.486 175.567 174.600 -0.864 0.000 1.050 146 S CA -0.213 57.673 58.200 -0.522 0.000 0.928 146 S CB -0.318 62.615 63.200 -0.445 0.000 0.803 146 S HN 0.131 nan 8.310 nan 0.000 0.506 147 F N 2.872 122.662 119.950 -0.266 0.000 2.502 147 F HA 0.155 4.672 4.527 -0.017 0.000 0.298 147 F C 2.718 178.500 175.800 -0.031 0.000 1.111 147 F CA 0.464 58.502 58.000 0.063 0.000 1.445 147 F CB -0.394 38.728 39.000 0.203 0.000 1.081 147 F HN 0.174 nan 8.300 nan 0.000 0.558 148 Q N 0.455 120.289 119.800 0.058 0.000 2.020 148 Q HA -0.089 4.239 4.340 -0.019 0.000 0.198 148 Q C 2.284 178.245 176.000 -0.065 0.000 0.974 148 Q CA 1.270 57.075 55.803 0.004 0.000 0.829 148 Q CB -0.649 28.075 28.738 -0.022 0.000 0.894 148 Q HN 0.372 nan 8.270 nan 0.000 0.433 149 R N -0.316 120.071 120.500 -0.189 0.000 2.189 149 R HA 0.001 4.329 4.340 -0.019 0.000 0.223 149 R C 2.129 178.365 176.300 -0.107 0.000 1.092 149 R CA 0.787 56.766 56.100 -0.201 0.000 0.989 149 R CB -0.167 29.948 30.300 -0.308 0.000 0.876 149 R HN 0.247 nan 8.270 nan 0.000 0.457 150 F N -0.073 119.801 119.950 -0.126 0.000 2.270 150 F HA -0.094 4.420 4.527 -0.021 0.000 0.295 150 F C 2.336 178.024 175.800 -0.187 0.000 1.087 150 F CA 0.069 57.943 58.000 -0.209 0.000 1.365 150 F CB 0.022 38.838 39.000 -0.306 0.000 1.056 150 F HN 0.042 nan 8.300 nan 0.000 0.506 151 D N 0.933 121.382 120.400 0.081 0.000 2.178 151 D HA -0.154 4.475 4.640 -0.019 0.000 0.201 151 D C 2.198 178.465 176.300 -0.055 0.000 0.980 151 D CA 1.147 55.152 54.000 0.009 0.000 0.842 151 D CB 0.113 40.932 40.800 0.031 0.000 0.948 151 D HN 0.247 nan 8.370 nan 0.000 0.472 152 A N 0.908 123.690 122.820 -0.063 0.000 1.858 152 A HA -0.125 4.184 4.320 -0.019 0.000 0.216 152 A C 2.485 179.951 177.584 -0.196 0.000 1.190 152 A CA 1.022 52.996 52.037 -0.105 0.000 0.617 152 A CB -0.728 18.220 19.000 -0.088 0.000 0.827 152 A HN 0.287 nan 8.150 nan 0.000 0.443 153 I N -0.519 119.924 120.570 -0.211 0.000 2.226 153 I HA -0.216 3.943 4.170 -0.019 0.000 0.245 153 I C 2.243 178.095 176.117 -0.442 0.000 1.100 153 I CA 1.072 62.127 61.300 -0.409 0.000 1.374 153 I CB -0.317 37.542 38.000 -0.235 0.000 1.057 153 I HN 0.252 nan 8.210 nan 0.000 0.413 154 L N 0.359 121.433 121.223 -0.249 0.000 2.456 154 L HA -0.161 4.167 4.340 -0.019 0.000 0.224 154 L C 2.238 179.003 176.870 -0.176 0.000 1.148 154 L CA 0.889 55.605 54.840 -0.206 0.000 0.825 154 L CB -0.175 41.784 42.059 -0.166 0.000 0.937 154 L HN 0.162 nan 8.230 nan 0.000 0.450 155 K N -0.623 119.665 120.400 -0.186 0.000 2.244 155 K HA 0.134 4.442 4.320 -0.019 0.000 0.200 155 K C 1.980 178.483 176.600 -0.162 0.000 1.052 155 K CA 0.925 57.129 56.287 -0.137 0.000 0.980 155 K CB 0.073 32.511 32.500 -0.104 0.000 0.838 155 K HN 0.138 nan 8.250 nan 0.000 0.481 156 A N 0.662 123.320 122.820 -0.271 0.000 1.872 156 A HA 0.014 4.322 4.320 -0.019 0.000 0.214 156 A C 2.300 179.753 177.584 -0.219 0.000 1.187 156 A CA 1.760 53.633 52.037 -0.273 0.000 0.614 156 A CB -0.992 17.740 19.000 -0.447 0.000 0.826 156 A HN 0.298 nan 8.150 nan 0.000 0.442 157 A N -0.616 121.954 122.820 -0.417 0.000 1.978 157 A HA -0.231 4.077 4.320 -0.019 0.000 0.220 157 A C 2.070 179.669 177.584 0.026 0.000 1.170 157 A CA 1.699 53.722 52.037 -0.022 0.000 0.636 157 A CB -0.552 18.424 19.000 -0.039 0.000 0.810 157 A HN 0.677 nan 8.150 nan 0.000 0.448 158 Q N -0.558 119.213 119.800 -0.049 0.000 2.297 158 Q HA -0.044 4.285 4.340 -0.019 0.000 0.204 158 Q C 2.051 178.046 176.000 -0.008 0.000 0.962 158 Q CA 1.341 57.129 55.803 -0.025 0.000 0.879 158 Q CB -0.036 28.674 28.738 -0.047 0.000 0.947 158 Q HN 0.649 nan 8.270 nan 0.000 0.462 159 S N 0.309 116.005 115.700 -0.006 0.000 2.470 159 S HA 0.053 4.511 4.470 -0.019 0.000 0.225 159 S C 1.610 176.230 174.600 0.032 0.000 1.006 159 S CA 0.672 58.876 58.200 0.007 0.000 0.934 159 S CB 0.282 63.483 63.200 0.002 0.000 0.778 159 S HN 0.385 nan 8.310 nan 0.000 0.517 160 A N 1.113 123.973 122.820 0.066 0.000 2.348 160 A HA 0.347 4.656 4.320 -0.019 0.000 0.224 160 A C 0.722 178.342 177.584 0.059 0.000 1.227 160 A CA -0.182 51.903 52.037 0.080 0.000 0.885 160 A CB -0.654 18.436 19.000 0.151 0.000 0.933 160 A HN 0.575 nan 8.150 nan 0.000 0.506 161 N N -0.657 118.069 118.700 0.043 0.000 2.735 161 N HA -0.147 4.582 4.740 -0.019 0.000 0.248 161 N C -0.831 174.698 175.510 0.031 0.000 1.083 161 N CA 0.225 53.290 53.050 0.024 0.000 0.703 161 N CB -0.881 37.612 38.487 0.010 0.000 1.005 161 N HN 0.519 nan 8.380 nan 0.000 0.550 162 I N 1.204 121.816 120.570 0.069 0.000 2.321 162 I HA 0.159 4.318 4.170 -0.019 0.000 0.291 162 I C 0.685 176.848 176.117 0.078 0.000 0.998 162 I CA -0.589 60.761 61.300 0.085 0.000 1.227 162 I CB 1.616 39.717 38.000 0.167 0.000 1.368 162 I HN 0.060 nan 8.210 nan 0.000 0.466 163 S N 4.740 120.459 115.700 0.032 0.000 2.573 163 S HA 0.266 4.725 4.470 -0.019 0.000 0.277 163 S C -0.127 174.567 174.600 0.157 0.000 1.346 163 S CA -0.465 57.750 58.200 0.026 0.000 1.034 163 S CB 0.996 64.097 63.200 -0.166 0.000 0.879 163 S HN 0.379 nan 8.310 nan 0.000 0.528 164 V N 3.160 123.230 119.914 0.260 0.000 2.482 164 V HA 0.436 4.545 4.120 -0.019 0.000 0.295 164 V C 0.076 176.269 176.094 0.163 0.000 1.026 164 V CA -0.796 61.615 62.300 0.186 0.000 0.856 164 V CB 1.452 33.292 31.823 0.028 0.000 1.001 164 V HN 0.803 nan 8.190 nan 0.000 0.424 165 R N 2.680 123.228 120.500 0.080 0.000 2.536 165 R HA 0.781 5.109 4.340 -0.019 0.000 0.279 165 R C -0.000 176.213 176.300 -0.144 0.000 1.001 165 R CA -0.174 55.823 56.100 -0.171 0.000 1.027 165 R CB 1.790 32.016 30.300 -0.123 0.000 1.096 165 R HN 0.891 nan 8.270 nan 0.000 0.502 166 G N 2.216 110.917 108.800 -0.164 0.000 2.687 166 G HA2 0.383 4.332 3.960 -0.019 0.000 0.301 166 G HA3 0.383 4.332 3.960 -0.019 0.000 0.301 166 G C -1.905 173.029 174.900 0.057 0.000 1.416 166 G CA -0.401 44.712 45.100 0.021 0.000 1.005 166 G HN 0.428 nan 8.290 nan 0.000 0.509 167 Y N 1.027 121.431 120.300 0.175 0.000 2.323 167 Y HA 0.478 5.018 4.550 -0.016 0.000 0.331 167 Y C 0.253 176.151 175.900 -0.003 0.000 1.092 167 Y CA -0.384 57.760 58.100 0.073 0.000 1.150 167 Y CB 2.357 40.867 38.460 0.084 0.000 1.200 167 Y HN 0.279 nan 8.280 nan 0.000 0.472 168 V N 4.033 124.014 119.914 0.112 0.000 2.325 168 V HA 0.276 4.385 4.120 -0.019 0.000 0.280 168 V C -0.271 175.813 176.094 -0.016 0.000 1.016 168 V CA -0.762 61.504 62.300 -0.056 0.000 0.818 168 V CB 0.887 32.631 31.823 -0.133 0.000 1.019 168 V HN 0.807 nan 8.190 nan 0.000 0.434 169 S N 2.006 117.664 115.700 -0.070 0.000 2.614 169 S HA 0.258 4.716 4.470 -0.019 0.000 0.265 169 S C 0.809 175.256 174.600 -0.256 0.000 1.303 169 S CA -0.238 57.851 58.200 -0.185 0.000 1.000 169 S CB 0.726 63.695 63.200 -0.386 0.000 0.935 169 S HN 1.000 nan 8.310 nan 0.000 0.551 170 C N 0.445 119.593 119.300 -0.253 0.000 4.365 170 C HA -0.184 4.264 4.460 -0.019 0.000 0.299 170 C C 1.627 176.564 174.990 -0.089 0.000 1.409 170 C CA -0.029 58.876 59.018 -0.188 0.000 2.007 170 C CB -2.946 24.630 27.740 -0.273 0.000 1.264 170 C HN 0.967 nan 8.230 nan 0.000 0.777 171 A N -1.033 121.757 122.820 -0.049 0.000 2.239 171 A HA 0.341 4.649 4.320 -0.019 0.000 0.209 171 A C 1.351 178.929 177.584 -0.010 0.000 1.171 171 A CA 1.435 53.458 52.037 -0.024 0.000 0.768 171 A CB -0.109 18.889 19.000 -0.005 0.000 0.790 171 A HN 0.844 nan 8.150 nan 0.000 0.478 172 L N -1.559 119.660 121.223 -0.007 0.000 3.510 172 L HA 0.440 4.769 4.340 -0.019 0.000 0.324 172 L C 0.413 177.280 176.870 -0.004 0.000 1.307 172 L CA 0.187 55.027 54.840 0.000 0.000 1.011 172 L CB 0.641 42.709 42.059 0.015 0.000 1.422 172 L HN 0.392 nan 8.230 nan 0.000 0.617 173 G N 0.253 109.046 108.800 -0.013 0.000 2.801 173 G HA2 -0.029 3.919 3.960 -0.019 0.000 0.648 173 G HA3 -0.029 3.919 3.960 -0.019 0.000 0.648 173 G C -1.401 173.487 174.900 -0.019 0.000 1.415 173 G CA -0.628 44.465 45.100 -0.011 0.000 0.887 173 G HN 0.003 nan 8.290 nan 0.000 0.627 174 C N 5.039 124.336 119.300 -0.005 0.000 2.391 174 C HA 0.880 5.329 4.460 -0.019 0.000 0.339 174 C C -0.883 174.090 174.990 -0.029 0.000 1.205 174 C CA -1.742 57.277 59.018 0.001 0.000 1.937 174 C CB 1.586 29.378 27.740 0.087 0.000 2.341 174 C HN 0.661 nan 8.230 nan 0.000 0.516 175 P HA 0.059 nan 4.420 nan 0.000 0.245 175 P C 0.013 177.128 177.300 -0.308 0.000 1.212 175 P CA 1.145 64.088 63.100 -0.262 0.000 0.774 175 P CB -0.122 31.346 31.700 -0.387 0.000 0.999 176 Y N -0.490 119.885 120.300 0.125 0.000 2.585 176 Y HA 0.253 4.790 4.550 -0.022 0.000 0.272 176 Y C 2.394 178.342 175.900 0.081 0.000 1.119 176 Y CA -0.094 58.065 58.100 0.098 0.000 1.255 176 Y CB 0.305 38.835 38.460 0.116 0.000 1.284 176 Y HN -0.118 nan 8.280 nan 0.000 0.499 177 E N -0.063 120.269 120.200 0.220 0.000 2.340 177 E HA 0.267 4.606 4.350 -0.019 0.000 0.198 177 E C 1.353 178.002 176.600 0.082 0.000 0.961 177 E CA 0.608 57.093 56.400 0.141 0.000 0.905 177 E CB 0.707 30.488 29.700 0.135 0.000 0.884 177 E HN 0.469 nan 8.360 nan 0.000 0.491 178 G N 2.222 111.059 108.800 0.061 0.000 2.742 178 G HA2 -0.283 3.666 3.960 -0.019 0.000 0.255 178 G HA3 -0.283 3.666 3.960 -0.019 0.000 0.255 178 G C -0.305 174.606 174.900 0.017 0.000 1.322 178 G CA -0.230 44.886 45.100 0.027 0.000 0.967 178 G HN 0.101 nan 8.290 nan 0.000 0.556 179 K N 1.090 121.498 120.400 0.014 0.000 2.350 179 K HA 0.472 4.781 4.320 -0.019 0.000 0.279 179 K C -0.201 176.407 176.600 0.014 0.000 1.027 179 K CA -0.103 56.188 56.287 0.007 0.000 0.969 179 K CB 0.834 33.335 32.500 0.003 0.000 0.954 179 K HN 0.319 nan 8.250 nan 0.000 0.474 180 I N 1.834 122.408 120.570 0.007 0.000 2.389 180 I HA 0.077 4.236 4.170 -0.019 0.000 0.288 180 I C 0.560 176.679 176.117 0.004 0.000 0.999 180 I CA -0.469 60.837 61.300 0.009 0.000 1.129 180 I CB 1.336 39.336 38.000 0.000 0.000 1.288 180 I HN 0.532 nan 8.210 nan 0.000 0.444 181 S N 7.317 123.021 115.700 0.007 0.000 2.562 181 S HA 0.212 4.671 4.470 -0.019 0.000 0.281 181 S C -1.504 173.096 174.600 0.001 0.000 1.333 181 S CA -0.642 57.560 58.200 0.004 0.000 1.052 181 S CB 0.752 63.956 63.200 0.007 0.000 0.884 181 S HN 0.394 nan 8.310 nan 0.000 0.506 182 P HA 0.063 nan 4.420 nan 0.000 0.231 182 P C 0.644 177.942 177.300 -0.003 0.000 1.158 182 P CA 0.757 63.855 63.100 -0.004 0.000 0.763 182 P CB 0.092 31.789 31.700 -0.005 0.000 0.805 183 A N -0.362 122.458 122.820 0.000 0.000 1.956 183 A HA -0.038 4.271 4.320 -0.019 0.000 0.212 183 A C 2.170 179.757 177.584 0.004 0.000 1.188 183 A CA 1.117 53.156 52.037 0.002 0.000 0.675 183 A CB -0.619 18.383 19.000 0.003 0.000 0.845 183 A HN -0.027 nan 8.150 nan 0.000 0.455 184 K N 0.181 120.585 120.400 0.006 0.000 2.288 184 K HA 0.013 4.321 4.320 -0.019 0.000 0.201 184 K C 1.476 178.081 176.600 0.008 0.000 1.048 184 K CA 1.556 57.850 56.287 0.010 0.000 0.956 184 K CB -0.449 32.061 32.500 0.016 0.000 0.746 184 K HN 0.207 nan 8.250 nan 0.000 0.461 185 V N 0.479 120.392 119.914 -0.002 0.000 2.407 185 V HA -0.087 4.022 4.120 -0.019 0.000 0.245 185 V C 2.290 178.378 176.094 -0.011 0.000 1.041 185 V CA 1.622 63.913 62.300 -0.014 0.000 1.040 185 V CB -0.712 31.100 31.823 -0.018 0.000 0.671 185 V HN 0.408 nan 8.190 nan 0.000 0.455 186 A N -0.304 122.513 122.820 -0.004 0.000 1.902 186 A HA -0.254 4.054 4.320 -0.019 0.000 0.217 186 A C 2.259 179.855 177.584 0.020 0.000 1.181 186 A CA 1.974 54.012 52.037 0.002 0.000 0.623 186 A CB -0.450 18.550 19.000 0.000 0.000 0.818 186 A HN 0.606 nan 8.150 nan 0.000 0.443 187 E N 0.154 120.367 120.200 0.022 0.000 2.005 187 E HA -0.183 4.155 4.350 -0.019 0.000 0.198 187 E C 2.060 178.700 176.600 0.067 0.000 1.010 187 E CA 2.418 58.838 56.400 0.033 0.000 0.825 187 E CB -0.291 29.418 29.700 0.015 0.000 0.769 187 E HN 0.541 nan 8.360 nan 0.000 0.456 188 V N -0.882 119.074 119.914 0.069 0.000 2.688 188 V HA -0.167 3.941 4.120 -0.019 0.000 0.256 188 V C 2.064 178.193 176.094 0.059 0.000 1.084 188 V CA 2.164 64.549 62.300 0.142 0.000 1.103 188 V CB -0.884 31.007 31.823 0.113 0.000 0.688 188 V HN 0.177 nan 8.190 nan 0.000 0.480 189 T N -0.081 114.489 114.554 0.026 0.000 2.894 189 T HA -0.045 4.293 4.350 -0.019 0.000 0.258 189 T C 1.806 176.606 174.700 0.167 0.000 1.043 189 T CA 1.700 63.823 62.100 0.039 0.000 1.141 189 T CB -0.150 68.714 68.868 -0.006 0.000 0.873 189 T HN 0.617 nan 8.240 nan 0.000 0.449 190 K N 0.642 121.133 120.400 0.151 0.000 2.217 190 K HA -0.011 4.297 4.320 -0.019 0.000 0.202 190 K C 2.174 178.938 176.600 0.272 0.000 1.051 190 K CA 0.926 57.334 56.287 0.202 0.000 0.952 190 K CB 0.073 32.651 32.500 0.130 0.000 0.736 190 K HN -0.034 nan 8.250 nan 0.000 0.453 191 K N -0.004 120.568 120.400 0.286 0.000 2.062 191 K HA -0.051 4.258 4.320 -0.019 0.000 0.205 191 K C 1.618 178.506 176.600 0.480 0.000 1.051 191 K CA 1.180 57.674 56.287 0.346 0.000 0.941 191 K CB -0.217 32.509 32.500 0.377 0.000 0.719 191 K HN 0.028 nan 8.250 nan 0.000 0.440 192 F N -0.303 119.794 119.950 0.244 0.000 2.171 192 F HA -0.112 4.403 4.527 -0.021 0.000 0.300 192 F C 2.104 177.977 175.800 0.121 0.000 1.090 192 F CA 0.824 58.906 58.000 0.135 0.000 1.293 192 F CB -0.772 38.260 39.000 0.054 0.000 1.013 192 F HN 0.123 nan 8.300 nan 0.000 0.486 193 Y N 0.718 121.142 120.300 0.207 0.000 2.092 193 Y HA -0.275 4.263 4.550 -0.020 0.000 0.282 193 Y C 2.810 178.755 175.900 0.075 0.000 1.126 193 Y CA 1.975 60.134 58.100 0.099 0.000 1.111 193 Y CB -0.504 38.004 38.460 0.080 0.000 0.987 193 Y HN 0.034 nan 8.280 nan 0.000 0.489 194 S N 0.008 115.735 115.700 0.045 0.000 2.440 194 S HA -0.286 4.173 4.470 -0.019 0.000 0.238 194 S C 1.893 176.458 174.600 -0.058 0.000 1.010 194 S CA 1.526 59.686 58.200 -0.068 0.000 0.972 194 S CB -0.674 62.559 63.200 0.055 0.000 0.774 194 S HN 0.655 nan 8.310 nan 0.000 0.501 195 M N 0.762 120.363 119.600 0.002 0.000 2.562 195 M HA 0.195 4.663 4.480 -0.019 0.000 0.257 195 M C 1.590 177.840 176.300 -0.084 0.000 1.099 195 M CA 1.071 56.362 55.300 -0.014 0.000 1.099 195 M CB 0.058 32.674 32.600 0.026 0.000 1.427 195 M HN 0.657 nan 8.290 nan 0.000 0.489 196 G N -1.256 107.471 108.800 -0.122 0.000 2.797 196 G HA2 -0.176 3.773 3.960 -0.019 0.000 0.195 196 G HA3 -0.176 3.773 3.960 -0.019 0.000 0.195 196 G C 0.056 174.908 174.900 -0.080 0.000 1.026 196 G CA -0.264 44.767 45.100 -0.115 0.000 0.759 196 G HN 0.366 nan 8.290 nan 0.000 0.475 197 C N 1.959 121.206 119.300 -0.089 0.000 2.597 197 C HA 0.373 4.822 4.460 -0.019 0.000 0.412 197 C C 1.807 176.835 174.990 0.064 0.000 1.348 197 C CA 1.078 60.076 59.018 -0.034 0.000 1.769 197 C CB -0.809 26.872 27.740 -0.098 0.000 2.641 197 C HN 0.637 nan 8.230 nan 0.000 0.612 198 Y N 0.058 120.379 120.300 0.035 0.000 2.509 198 Y HA 0.351 4.890 4.550 -0.020 0.000 0.270 198 Y C 0.590 176.569 175.900 0.131 0.000 1.103 198 Y CA 0.189 58.343 58.100 0.091 0.000 1.278 198 Y CB -0.036 38.451 38.460 0.044 0.000 1.087 198 Y HN 0.727 nan 8.280 nan 0.000 0.542 199 E N 0.768 120.459 120.200 -0.849 0.000 2.290 199 E HA 0.541 4.880 4.350 -0.019 0.000 0.274 199 E C -2.073 174.296 176.600 -0.385 0.000 0.889 199 E CA -0.916 55.085 56.400 -0.666 0.000 0.760 199 E CB 1.560 30.609 29.700 -1.085 0.000 1.206 199 E HN 0.170 nan 8.360 nan 0.000 0.419 200 I N 2.817 123.266 120.570 -0.201 0.000 2.436 200 I HA 0.258 4.417 4.170 -0.019 0.000 0.289 200 I C -0.312 175.715 176.117 -0.149 0.000 1.010 200 I CA -0.466 60.763 61.300 -0.119 0.000 1.098 200 I CB 2.026 40.022 38.000 -0.006 0.000 1.266 200 I HN 0.355 nan 8.210 nan 0.000 0.434 201 S N 6.960 122.536 115.700 -0.207 0.000 2.423 201 S HA 0.577 5.036 4.470 -0.019 0.000 0.317 201 S C -0.402 174.184 174.600 -0.024 0.000 1.065 201 S CA -0.605 57.490 58.200 -0.175 0.000 1.111 201 S CB -0.109 62.837 63.200 -0.424 0.000 0.968 201 S HN 0.456 nan 8.310 nan 0.000 0.474 202 L N 5.276 126.504 121.223 0.008 0.000 2.342 202 L HA 0.464 4.793 4.340 -0.019 0.000 0.285 202 L C 1.072 178.004 176.870 0.104 0.000 1.095 202 L CA -0.442 54.419 54.840 0.035 0.000 0.843 202 L CB 0.239 42.301 42.059 0.004 0.000 1.201 202 L HN 0.655 nan 8.230 nan 0.000 0.445 203 G N 0.945 109.834 108.800 0.149 0.000 2.389 203 G HA2 0.314 4.262 3.960 -0.019 0.000 0.328 203 G HA3 0.314 4.262 3.960 -0.019 0.000 0.328 203 G C -0.807 174.190 174.900 0.161 0.000 1.133 203 G CA -0.295 44.946 45.100 0.235 0.000 0.891 203 G HN 0.538 nan 8.290 nan 0.000 0.485 204 D N 1.332 121.850 120.400 0.196 0.000 2.970 204 D HA 0.186 4.814 4.640 -0.019 0.000 0.282 204 D C 1.841 178.287 176.300 0.243 0.000 1.291 204 D CA -0.360 53.727 54.000 0.145 0.000 0.967 204 D CB -0.073 40.790 40.800 0.105 0.000 1.017 204 D HN 0.199 nan 8.370 nan 0.000 0.512 205 T N 0.961 115.645 114.554 0.216 0.000 2.668 205 T HA -0.260 4.079 4.350 -0.019 0.000 0.265 205 T C 1.747 176.406 174.700 -0.068 0.000 1.041 205 T CA 1.876 64.035 62.100 0.097 0.000 1.160 205 T CB -0.264 68.582 68.868 -0.038 0.000 0.857 205 T HN 0.679 nan 8.240 nan 0.000 0.455 206 I N -1.184 119.396 120.570 0.016 0.000 3.875 206 I HA 0.498 4.656 4.170 -0.019 0.000 0.329 206 I C 1.413 177.606 176.117 0.127 0.000 1.295 206 I CA 0.069 61.386 61.300 0.028 0.000 1.129 206 I CB -0.805 37.222 38.000 0.043 0.000 1.008 206 I HN 0.293 nan 8.210 nan 0.000 0.413 207 G N 2.653 111.549 108.800 0.160 0.000 2.379 207 G HA2 -0.293 3.655 3.960 -0.019 0.000 0.297 207 G HA3 -0.293 3.655 3.960 -0.019 0.000 0.297 207 G C 0.814 175.910 174.900 0.326 0.000 1.004 207 G CA 0.852 46.069 45.100 0.195 0.000 0.921 207 G HN 0.664 nan 8.290 nan 0.000 0.511 208 V N -2.403 117.656 119.914 0.242 0.000 2.725 208 V HA 0.447 4.555 4.120 -0.019 0.000 0.247 208 V C 1.981 178.071 176.094 -0.006 0.000 1.058 208 V CA 1.127 63.488 62.300 0.101 0.000 1.080 208 V CB -0.859 30.970 31.823 0.011 0.000 0.713 208 V HN 0.972 nan 8.190 nan 0.000 0.465 209 G N 1.396 110.213 108.800 0.029 0.000 2.690 209 G HA2 0.428 4.377 3.960 -0.019 0.000 0.239 209 G HA3 0.428 4.377 3.960 -0.019 0.000 0.239 209 G C 0.051 174.955 174.900 0.005 0.000 1.233 209 G CA 0.791 45.894 45.100 0.005 0.000 0.847 209 G HN 0.791 nan 8.290 nan 0.000 0.588 210 T N -1.289 113.262 114.554 -0.006 0.000 2.901 210 T HA 0.610 4.948 4.350 -0.019 0.000 0.293 210 T C -1.572 173.127 174.700 -0.002 0.000 1.084 210 T CA -1.373 60.724 62.100 -0.005 0.000 1.008 210 T CB 2.462 71.319 68.868 -0.017 0.000 1.170 210 T HN 0.296 nan 8.240 nan 0.000 0.509 211 P HA -0.248 nan 4.420 nan 0.000 0.219 211 P C 1.712 179.010 177.300 -0.003 0.000 1.158 211 P CA 2.192 65.292 63.100 -0.001 0.000 0.895 211 P CB -0.641 31.059 31.700 -0.000 0.000 0.792 212 G N 0.272 109.069 108.800 -0.006 0.000 2.421 212 G HA2 -0.219 3.730 3.960 -0.019 0.000 0.216 212 G HA3 -0.219 3.730 3.960 -0.019 0.000 0.216 212 G C 1.629 176.525 174.900 -0.007 0.000 1.171 212 G CA 0.653 45.749 45.100 -0.007 0.000 0.775 212 G HN 0.147 nan 8.290 nan 0.000 0.543 213 I N 0.697 121.262 120.570 -0.008 0.000 2.163 213 I HA -0.181 3.978 4.170 -0.019 0.000 0.243 213 I C 2.653 178.768 176.117 -0.005 0.000 1.085 213 I CA 1.516 62.812 61.300 -0.007 0.000 1.347 213 I CB -1.037 36.957 38.000 -0.009 0.000 1.044 213 I HN 0.233 nan 8.210 nan 0.000 0.408 214 M N 1.144 120.743 119.600 -0.003 0.000 2.080 214 M HA -0.252 4.216 4.480 -0.019 0.000 0.260 214 M C 2.255 178.553 176.300 -0.005 0.000 1.068 214 M CA 1.937 57.236 55.300 -0.002 0.000 1.109 214 M CB -0.568 32.032 32.600 0.001 0.000 1.342 214 M HN 0.058 nan 8.290 nan 0.000 0.405 215 K N -0.521 119.876 120.400 -0.005 0.000 2.097 215 K HA -0.189 4.119 4.320 -0.019 0.000 0.206 215 K C 1.407 178.003 176.600 -0.007 0.000 1.049 215 K CA 1.821 58.104 56.287 -0.006 0.000 0.933 215 K CB -0.183 32.314 32.500 -0.006 0.000 0.717 215 K HN 0.445 nan 8.250 nan 0.000 0.442 216 D N 0.389 120.785 120.400 -0.007 0.000 2.123 216 D HA -0.169 4.460 4.640 -0.019 0.000 0.200 216 D C 1.872 178.167 176.300 -0.008 0.000 0.976 216 D CA 0.808 54.804 54.000 -0.007 0.000 0.831 216 D CB -0.098 40.698 40.800 -0.006 0.000 0.974 216 D HN 0.229 nan 8.370 nan 0.000 0.469 217 M N 1.026 120.621 119.600 -0.008 0.000 2.067 217 M HA -0.131 4.337 4.480 -0.019 0.000 0.260 217 M C 2.196 178.488 176.300 -0.013 0.000 1.069 217 M CA 1.190 56.485 55.300 -0.009 0.000 1.117 217 M CB -0.738 31.857 32.600 -0.007 0.000 1.334 217 M HN -0.024 nan 8.290 nan 0.000 0.407 218 L N -0.569 120.646 121.223 -0.013 0.000 2.013 218 L HA -0.253 4.075 4.340 -0.019 0.000 0.212 218 L C 2.702 179.560 176.870 -0.020 0.000 1.073 218 L CA 1.770 56.599 54.840 -0.018 0.000 0.753 218 L CB -1.137 40.913 42.059 -0.016 0.000 0.890 218 L HN 0.405 nan 8.230 nan 0.000 0.432 219 S N -0.461 115.230 115.700 -0.016 0.000 2.353 219 S HA -0.246 4.213 4.470 -0.019 0.000 0.222 219 S C 2.124 176.714 174.600 -0.016 0.000 1.035 219 S CA 1.453 59.644 58.200 -0.015 0.000 1.025 219 S CB -0.193 63.001 63.200 -0.011 0.000 0.902 219 S HN 0.468 nan 8.310 nan 0.000 0.440 220 A N 0.510 123.322 122.820 -0.013 0.000 1.940 220 A HA -0.062 4.246 4.320 -0.019 0.000 0.219 220 A C 2.268 179.842 177.584 -0.016 0.000 1.176 220 A CA 1.938 53.968 52.037 -0.012 0.000 0.631 220 A CB -0.877 18.118 19.000 -0.008 0.000 0.814 220 A HN 0.481 nan 8.150 nan 0.000 0.446 221 V N -0.481 119.419 119.914 -0.022 0.000 2.667 221 V HA -0.222 3.886 4.120 -0.019 0.000 0.252 221 V C 2.487 178.552 176.094 -0.048 0.000 1.065 221 V CA 1.831 64.112 62.300 -0.033 0.000 1.083 221 V CB -0.702 31.098 31.823 -0.038 0.000 0.692 221 V HN 0.563 nan 8.190 nan 0.000 0.468 222 M N -0.614 118.961 119.600 -0.043 0.000 2.296 222 M HA -0.160 4.308 4.480 -0.019 0.000 0.265 222 M C 2.315 178.589 176.300 -0.043 0.000 1.064 222 M CA 1.393 56.663 55.300 -0.049 0.000 1.109 222 M CB -0.361 32.218 32.600 -0.036 0.000 1.396 222 M HN 0.308 nan 8.290 nan 0.000 0.430 223 Q N 0.382 120.165 119.800 -0.028 0.000 2.226 223 Q HA -0.142 4.187 4.340 -0.019 0.000 0.204 223 Q C 1.642 177.632 176.000 -0.017 0.000 0.975 223 Q CA 1.202 56.994 55.803 -0.018 0.000 0.866 223 Q CB -0.219 28.514 28.738 -0.009 0.000 0.915 223 Q HN 0.629 nan 8.270 nan 0.000 0.440 224 E N 0.126 120.310 120.200 -0.027 0.000 2.110 224 E HA 0.074 4.412 4.350 -0.019 0.000 0.193 224 E C 0.595 177.153 176.600 -0.069 0.000 0.950 224 E CA 0.310 56.699 56.400 -0.018 0.000 0.840 224 E CB 0.374 30.074 29.700 0.000 0.000 0.809 224 E HN 0.035 nan 8.360 nan 0.000 0.465 225 V N 4.988 124.811 119.914 -0.152 0.000 2.427 225 V HA 0.235 4.344 4.120 -0.019 0.000 0.286 225 V C -2.219 173.711 176.094 -0.273 0.000 1.034 225 V CA -1.991 60.094 62.300 -0.359 0.000 0.893 225 V CB 1.317 32.888 31.823 -0.421 0.000 0.982 225 V HN 0.069 nan 8.190 nan 0.000 0.452 226 P HA 0.067 nan 4.420 nan 0.000 0.269 226 P C 0.784 178.005 177.300 -0.132 0.000 1.209 226 P CA -0.265 62.747 63.100 -0.147 0.000 0.776 226 P CB 1.254 32.902 31.700 -0.087 0.000 0.876 227 L N 3.973 125.151 121.223 -0.075 0.000 2.013 227 L HA -0.245 4.083 4.340 -0.019 0.000 0.212 227 L C 2.610 179.453 176.870 -0.045 0.000 1.073 227 L CA 2.628 57.435 54.840 -0.056 0.000 0.753 227 L CB -1.581 40.459 42.059 -0.033 0.000 0.890 227 L HN 0.529 nan 8.230 nan 0.000 0.432 228 A N -1.309 121.496 122.820 -0.025 0.000 2.131 228 A HA -0.104 4.204 4.320 -0.019 0.000 0.220 228 A C 2.240 179.825 177.584 0.002 0.000 1.158 228 A CA 1.629 53.668 52.037 0.002 0.000 0.665 228 A CB -0.819 18.197 19.000 0.027 0.000 0.795 228 A HN 0.493 nan 8.150 nan 0.000 0.460 229 A N -1.554 121.241 122.820 -0.041 0.000 2.195 229 A HA 0.490 4.799 4.320 -0.019 0.000 0.210 229 A C 0.494 178.018 177.584 -0.100 0.000 1.165 229 A CA -0.007 51.994 52.037 -0.059 0.000 0.806 229 A CB -0.082 18.846 19.000 -0.120 0.000 0.847 229 A HN 0.318 nan 8.150 nan 0.000 0.482 230 L N -0.186 120.983 121.223 -0.090 0.000 2.399 230 L HA 0.689 5.018 4.340 -0.019 0.000 0.266 230 L C 0.378 177.208 176.870 -0.066 0.000 1.114 230 L CA -0.092 54.699 54.840 -0.083 0.000 0.804 230 L CB 1.139 43.155 42.059 -0.073 0.000 1.146 230 L HN 0.257 nan 8.230 nan 0.000 0.451 231 A N 2.083 124.862 122.820 -0.067 0.000 2.587 231 A HA 0.845 5.153 4.320 -0.019 0.000 0.293 231 A C -1.585 175.986 177.584 -0.023 0.000 1.087 231 A CA -0.523 51.483 52.037 -0.052 0.000 0.692 231 A CB 1.784 20.731 19.000 -0.089 0.000 1.291 231 A HN 0.336 nan 8.150 nan 0.000 0.407 232 V N 1.202 121.119 119.914 0.005 0.000 2.588 232 V HA 0.454 4.563 4.120 -0.019 0.000 0.304 232 V C -1.062 175.082 176.094 0.083 0.000 1.042 232 V CA -0.339 61.983 62.300 0.037 0.000 0.877 232 V CB 1.786 33.616 31.823 0.011 0.000 0.996 232 V HN 0.984 nan 8.190 nan 0.000 0.425 233 H N 3.681 122.759 119.070 0.013 0.000 2.786 233 H HA 0.531 5.074 4.556 -0.021 0.000 0.284 233 H C -0.893 174.407 175.328 -0.047 0.000 1.104 233 H CA -0.246 55.806 56.048 0.006 0.000 1.339 233 H CB 0.683 30.538 29.762 0.154 0.000 1.427 233 H HN 0.703 nan 8.280 nan 0.000 0.497 234 C N 5.402 124.548 119.300 -0.256 0.000 2.281 234 C HA 0.327 4.776 4.460 -0.019 0.000 0.325 234 C C -0.038 174.751 174.990 -0.336 0.000 1.282 234 C CA -0.769 58.140 59.018 -0.182 0.000 1.640 234 C CB -0.131 27.559 27.740 -0.083 0.000 2.288 234 C HN 0.806 nan 8.230 nan 0.000 0.507 235 H N 1.374 120.386 119.070 -0.095 0.000 2.487 235 H HA 0.109 4.654 4.556 -0.019 0.000 0.333 235 H C -0.010 175.285 175.328 -0.055 0.000 1.114 235 H CA 0.205 56.198 56.048 -0.092 0.000 1.310 235 H CB 1.415 31.147 29.762 -0.050 0.000 1.462 235 H HN 0.641 nan 8.280 nan 0.000 0.516 236 D N 1.497 121.914 120.400 0.028 0.000 2.370 236 D HA 0.005 4.634 4.640 -0.019 0.000 0.230 236 D C 1.030 177.312 176.300 -0.030 0.000 1.143 236 D CA 0.054 54.055 54.000 0.001 0.000 0.834 236 D CB 0.239 41.025 40.800 -0.023 0.000 0.944 236 D HN 0.521 nan 8.370 nan 0.000 0.504 237 T N -0.334 114.181 114.554 -0.066 0.000 2.620 237 T HA -0.266 4.073 4.350 -0.019 0.000 0.267 237 T C 1.095 175.568 174.700 -0.378 0.000 1.044 237 T CA 1.456 63.397 62.100 -0.265 0.000 1.161 237 T CB -0.428 68.195 68.868 -0.409 0.000 0.862 237 T HN 0.333 nan 8.240 nan 0.000 0.438 238 Y N 0.831 121.132 120.300 0.003 0.000 2.493 238 Y HA 0.443 4.983 4.550 -0.017 0.000 0.275 238 Y C 1.686 177.584 175.900 -0.004 0.000 1.183 238 Y CA -0.449 57.649 58.100 -0.003 0.000 1.258 238 Y CB -0.189 38.269 38.460 -0.004 0.000 1.108 238 Y HN 0.386 nan 8.280 nan 0.000 0.521 239 G N 0.613 109.460 108.800 0.077 0.000 2.225 239 G HA2 -0.247 3.701 3.960 -0.019 0.000 0.264 239 G HA3 -0.247 3.701 3.960 -0.019 0.000 0.264 239 G C 0.691 175.623 174.900 0.054 0.000 1.060 239 G CA 0.343 45.472 45.100 0.048 0.000 0.833 239 G HN 0.348 nan 8.290 nan 0.000 0.498 240 Q N -1.379 118.460 119.800 0.065 0.000 2.211 240 Q HA 0.418 4.747 4.340 -0.019 0.000 0.242 240 Q C 2.586 178.602 176.000 0.027 0.000 0.825 240 Q CA 0.835 56.667 55.803 0.049 0.000 0.951 240 Q CB 0.066 28.843 28.738 0.065 0.000 1.130 240 Q HN 0.858 nan 8.270 nan 0.000 0.496 241 A N 1.495 124.325 122.820 0.017 0.000 1.896 241 A HA -0.225 4.083 4.320 -0.019 0.000 0.220 241 A C 2.027 179.600 177.584 -0.019 0.000 1.206 241 A CA 1.869 53.898 52.037 -0.013 0.000 0.647 241 A CB -0.613 18.362 19.000 -0.041 0.000 0.828 241 A HN 0.310 nan 8.150 nan 0.000 0.455 242 L N -1.195 120.021 121.223 -0.011 0.000 2.240 242 L HA 0.191 4.520 4.340 -0.019 0.000 0.211 242 L C 2.605 179.476 176.870 0.001 0.000 1.106 242 L CA 1.699 56.535 54.840 -0.007 0.000 0.793 242 L CB -0.495 41.565 42.059 0.000 0.000 0.927 242 L HN 0.334 nan 8.230 nan 0.000 0.446 243 A N -0.630 122.193 122.820 0.005 0.000 1.968 243 A HA -0.161 4.147 4.320 -0.019 0.000 0.217 243 A C 2.026 179.613 177.584 0.005 0.000 1.169 243 A CA 1.783 53.824 52.037 0.007 0.000 0.638 243 A CB -0.740 18.266 19.000 0.010 0.000 0.812 243 A HN 0.649 nan 8.150 nan 0.000 0.446 244 N N -0.926 117.776 118.700 0.004 0.000 2.354 244 N HA -0.073 4.655 4.740 -0.019 0.000 0.179 244 N C 1.395 176.904 175.510 -0.002 0.000 1.021 244 N CA 1.265 54.317 53.050 0.003 0.000 0.887 244 N CB -0.078 38.413 38.487 0.007 0.000 0.974 244 N HN 0.400 nan 8.380 nan 0.000 0.437 245 T N 2.221 116.771 114.554 -0.007 0.000 2.777 245 T HA -0.059 4.280 4.350 -0.019 0.000 0.266 245 T C 1.864 176.560 174.700 -0.006 0.000 1.040 245 T CA 0.439 62.532 62.100 -0.011 0.000 1.141 245 T CB -0.172 68.685 68.868 -0.018 0.000 0.868 245 T HN 0.128 nan 8.240 nan 0.000 0.444 246 L N 1.044 122.265 121.223 -0.003 0.000 2.042 246 L HA -0.035 4.294 4.340 -0.019 0.000 0.210 246 L C 2.321 179.191 176.870 -0.001 0.000 1.076 246 L CA 1.997 56.837 54.840 -0.001 0.000 0.749 246 L CB -1.048 41.013 42.059 0.003 0.000 0.893 246 L HN 0.286 nan 8.230 nan 0.000 0.432 247 M N 0.316 119.915 119.600 -0.001 0.000 2.149 247 M HA -0.126 4.343 4.480 -0.019 0.000 0.261 247 M C 2.193 178.490 176.300 -0.004 0.000 1.064 247 M CA 2.118 57.416 55.300 -0.002 0.000 1.102 247 M CB -0.685 31.914 32.600 -0.001 0.000 1.369 247 M HN 0.271 nan 8.290 nan 0.000 0.408 248 A N -0.120 122.697 122.820 -0.005 0.000 1.898 248 A HA -0.085 4.224 4.320 -0.019 0.000 0.216 248 A C 2.173 179.752 177.584 -0.007 0.000 1.181 248 A CA 1.666 53.699 52.037 -0.007 0.000 0.620 248 A CB -1.063 17.933 19.000 -0.007 0.000 0.819 248 A HN 0.580 nan 8.150 nan 0.000 0.442 249 L N -0.742 120.478 121.223 -0.006 0.000 2.042 249 L HA -0.281 4.048 4.340 -0.019 0.000 0.210 249 L C 2.810 179.677 176.870 -0.004 0.000 1.076 249 L CA 1.716 56.553 54.840 -0.005 0.000 0.749 249 L CB -0.609 41.448 42.059 -0.004 0.000 0.893 249 L HN 0.481 nan 8.230 nan 0.000 0.432 250 Q N -0.996 118.802 119.800 -0.004 0.000 2.291 250 Q HA -0.163 4.166 4.340 -0.019 0.000 0.206 250 Q C 2.157 178.154 176.000 -0.005 0.000 0.976 250 Q CA 1.007 56.807 55.803 -0.004 0.000 0.875 250 Q CB -0.006 28.730 28.738 -0.003 0.000 0.927 250 Q HN 0.493 nan 8.270 nan 0.000 0.450 251 M N -1.879 117.717 119.600 -0.007 0.000 2.388 251 M HA 0.073 4.542 4.480 -0.019 0.000 0.265 251 M C 1.249 177.543 176.300 -0.010 0.000 1.088 251 M CA 1.271 56.566 55.300 -0.009 0.000 1.134 251 M CB 0.271 32.865 32.600 -0.011 0.000 1.384 251 M HN 0.412 nan 8.290 nan 0.000 0.447 252 G N 0.187 108.982 108.800 -0.009 0.000 2.164 252 G HA2 -0.132 3.817 3.960 -0.019 0.000 0.154 252 G HA3 -0.132 3.817 3.960 -0.019 0.000 0.154 252 G C -0.080 174.814 174.900 -0.009 0.000 1.014 252 G CA -0.350 44.745 45.100 -0.008 0.000 0.683 252 G HN 0.244 nan 8.290 nan 0.000 0.500 253 V N 2.414 122.321 119.914 -0.011 0.000 2.470 253 V HA 0.447 4.556 4.120 -0.019 0.000 0.276 253 V C 1.405 177.495 176.094 -0.006 0.000 1.040 253 V CA 1.027 63.320 62.300 -0.013 0.000 1.008 253 V CB 1.420 33.234 31.823 -0.015 0.000 0.990 253 V HN 0.877 nan 8.190 nan 0.000 0.477 254 S N 3.489 119.187 115.700 -0.003 0.000 2.561 254 S HA 0.352 4.811 4.470 -0.019 0.000 0.245 254 S C -0.227 174.377 174.600 0.007 0.000 1.001 254 S CA -0.308 57.896 58.200 0.006 0.000 1.002 254 S CB 0.679 63.887 63.200 0.015 0.000 0.805 254 S HN 0.792 nan 8.310 nan 0.000 0.458 255 V N 0.638 120.552 119.914 -0.002 0.000 2.653 255 V HA 0.764 4.872 4.120 -0.019 0.000 0.298 255 V C -0.902 175.187 176.094 -0.008 0.000 1.097 255 V CA -0.373 61.925 62.300 -0.003 0.000 0.908 255 V CB 1.539 33.361 31.823 -0.002 0.000 1.024 255 V HN 0.580 nan 8.190 nan 0.000 0.435 256 V N 3.137 123.047 119.914 -0.006 0.000 2.864 256 V HA 0.837 4.946 4.120 -0.019 0.000 0.314 256 V C -0.910 175.185 176.094 0.002 0.000 1.073 256 V CA -0.403 61.893 62.300 -0.006 0.000 0.956 256 V CB 2.254 34.067 31.823 -0.017 0.000 1.023 256 V HN 0.841 nan 8.190 nan 0.000 0.435 257 D N 3.057 123.467 120.400 0.016 0.000 2.168 257 D HA 0.754 5.382 4.640 -0.019 0.000 0.246 257 D C -0.100 176.165 176.300 -0.060 0.000 1.050 257 D CA 0.181 54.210 54.000 0.047 0.000 0.857 257 D CB 1.791 42.752 40.800 0.268 0.000 1.169 257 D HN 1.075 nan 8.370 nan 0.000 0.453 258 S N -0.086 115.587 115.700 -0.044 0.000 2.618 258 S HA 0.742 5.201 4.470 -0.019 0.000 0.277 258 S C -0.667 173.904 174.600 -0.049 0.000 1.138 258 S CA -0.933 57.218 58.200 -0.082 0.000 0.844 258 S CB 1.986 65.154 63.200 -0.055 0.000 1.127 258 S HN 0.207 nan 8.310 nan 0.000 0.474 259 S N 0.351 116.016 115.700 -0.059 0.000 2.568 259 S HA 0.653 5.112 4.470 -0.019 0.000 0.302 259 S C 0.892 175.485 174.600 -0.013 0.000 1.082 259 S CA -0.614 57.574 58.200 -0.021 0.000 1.009 259 S CB 0.890 64.076 63.200 -0.023 0.000 1.069 259 S HN 0.771 nan 8.310 nan 0.000 0.500 260 V N 3.302 123.218 119.914 0.004 0.000 2.281 260 V HA -0.070 4.038 4.120 -0.019 0.000 0.188 260 V C 2.318 178.413 176.094 0.001 0.000 0.878 260 V CA 1.736 64.041 62.300 0.008 0.000 1.057 260 V CB -1.326 30.512 31.823 0.025 0.000 0.679 260 V HN 1.078 nan 8.190 nan 0.000 0.489 261 A N 0.396 123.219 122.820 0.005 0.000 2.176 261 A HA 0.400 4.709 4.320 -0.019 0.000 0.214 261 A C 1.663 179.240 177.584 -0.012 0.000 1.327 261 A CA 0.894 52.929 52.037 -0.003 0.000 1.015 261 A CB -1.487 17.511 19.000 -0.002 0.000 0.818 261 A HN 2.027 nan 8.150 nan 0.000 0.500 262 G N -1.069 107.723 108.800 -0.015 0.000 2.147 262 G HA2 -0.229 3.720 3.960 -0.019 0.000 0.244 262 G HA3 -0.229 3.720 3.960 -0.019 0.000 0.244 262 G C 0.128 175.021 174.900 -0.013 0.000 1.005 262 G CA 0.166 45.254 45.100 -0.020 0.000 0.713 262 G HN 0.519 nan 8.290 nan 0.000 0.515 263 L N -0.077 121.143 121.223 -0.006 0.000 2.514 263 L HA 0.419 4.748 4.340 -0.019 0.000 0.280 263 L C 1.296 178.175 176.870 0.015 0.000 1.223 263 L CA 1.491 56.331 54.840 -0.000 0.000 0.864 263 L CB 0.417 42.479 42.059 0.005 0.000 1.118 263 L HN 1.098 nan 8.230 nan 0.000 0.494 273 S N -0.614 115.026 115.700 -0.099 0.000 2.589 273 S HA 0.417 4.875 4.470 -0.019 0.000 0.256 273 S C 0.980 175.554 174.600 -0.043 0.000 1.383 273 S CA 0.414 58.575 58.200 -0.065 0.000 0.983 273 S CB 0.529 63.693 63.200 -0.060 0.000 0.908 273 S HN 1.526 nan 8.310 nan 0.000 0.572 274 G N 0.600 109.400 108.800 -0.001 0.000 3.267 274 G HA2 0.270 4.219 3.960 -0.019 0.000 0.200 274 G HA3 0.270 4.219 3.960 -0.019 0.000 0.200 274 G C -0.256 174.736 174.900 0.154 0.000 1.603 274 G CA -0.417 44.729 45.100 0.077 0.000 0.753 274 G HN 0.591 nan 8.290 nan 0.000 0.755 275 N N 0.328 119.079 118.700 0.086 0.000 2.445 275 N HA 0.232 4.961 4.740 -0.019 0.000 0.264 275 N C -0.384 175.045 175.510 -0.134 0.000 1.227 275 N CA -0.508 52.451 53.050 -0.152 0.000 0.963 275 N CB 1.809 40.176 38.487 -0.199 0.000 1.188 275 N HN 0.227 nan 8.380 nan 0.000 0.491 276 L N 1.373 122.476 121.223 -0.200 0.000 2.490 276 L HA 0.120 4.449 4.340 -0.019 0.000 0.274 276 L C 0.045 176.865 176.870 -0.084 0.000 1.201 276 L CA -0.218 54.550 54.840 -0.121 0.000 0.869 276 L CB -0.102 41.878 42.059 -0.130 0.000 1.123 276 L HN 0.563 nan 8.230 nan 0.000 0.484 277 A N 3.889 126.677 122.820 -0.053 0.000 2.396 277 A HA 0.331 4.640 4.320 -0.019 0.000 0.279 277 A C 1.282 178.851 177.584 -0.026 0.000 1.165 277 A CA 0.266 52.282 52.037 -0.035 0.000 0.824 277 A CB -0.307 18.675 19.000 -0.028 0.000 1.100 277 A HN 0.979 nan 8.150 nan 0.000 0.516 278 T N 2.428 116.969 114.554 -0.023 0.000 2.699 278 T HA -0.187 4.151 4.350 -0.019 0.000 0.268 278 T C 1.626 176.327 174.700 0.003 0.000 1.036 278 T CA 2.426 64.517 62.100 -0.015 0.000 1.147 278 T CB -0.191 68.669 68.868 -0.013 0.000 0.862 278 T HN 0.831 nan 8.240 nan 0.000 0.446 279 E N 1.174 121.379 120.200 0.008 0.000 2.058 279 E HA -0.127 4.212 4.350 -0.019 0.000 0.194 279 E C 2.110 178.743 176.600 0.055 0.000 0.997 279 E CA 1.393 57.809 56.400 0.028 0.000 0.801 279 E CB -0.319 29.391 29.700 0.016 0.000 0.746 279 E HN 0.438 nan 8.360 nan 0.000 0.450 280 D N -0.029 120.388 120.400 0.028 0.000 2.149 280 D HA -0.157 4.472 4.640 -0.019 0.000 0.198 280 D C 1.830 178.183 176.300 0.089 0.000 0.990 280 D CA 0.658 54.682 54.000 0.041 0.000 0.839 280 D CB -0.235 40.562 40.800 -0.005 0.000 0.948 280 D HN 0.093 nan 8.370 nan 0.000 0.460 281 L N 0.596 121.845 121.223 0.044 0.000 2.056 281 L HA -0.087 4.241 4.340 -0.019 0.000 0.207 281 L C 2.122 179.012 176.870 0.033 0.000 1.078 281 L CA 1.195 56.053 54.840 0.030 0.000 0.749 281 L CB -0.436 41.621 42.059 -0.003 0.000 0.901 281 L HN 0.098 nan 8.230 nan 0.000 0.433 282 V N -2.661 117.274 119.914 0.035 0.000 2.871 282 V HA -0.196 3.912 4.120 -0.019 0.000 0.256 282 V C 2.336 178.443 176.094 0.022 0.000 1.082 282 V CA 1.431 63.737 62.300 0.010 0.000 1.105 282 V CB -1.603 30.219 31.823 -0.000 0.000 0.713 282 V HN 0.586 nan 8.190 nan 0.000 0.473 283 Y N 0.641 120.927 120.300 -0.023 0.000 2.263 283 Y HA -0.081 4.458 4.550 -0.019 0.000 0.292 283 Y C 2.516 178.407 175.900 -0.015 0.000 1.130 283 Y CA 2.404 60.494 58.100 -0.017 0.000 1.179 283 Y CB -0.006 38.446 38.460 -0.014 0.000 0.998 283 Y HN 0.257 nan 8.280 nan 0.000 0.532 284 M N -0.529 119.122 119.600 0.084 0.000 2.077 284 M HA -0.180 4.289 4.480 -0.019 0.000 0.261 284 M C 1.979 178.243 176.300 -0.060 0.000 1.070 284 M CA 1.823 57.136 55.300 0.021 0.000 1.125 284 M CB -0.340 32.297 32.600 0.062 0.000 1.339 284 M HN 0.383 nan 8.290 nan 0.000 0.409 285 L N 0.065 121.262 121.223 -0.043 0.000 2.043 285 L HA -0.265 4.064 4.340 -0.019 0.000 0.212 285 L C 2.241 179.065 176.870 -0.077 0.000 1.075 285 L CA 1.683 56.493 54.840 -0.050 0.000 0.752 285 L CB -0.922 41.111 42.059 -0.043 0.000 0.891 285 L HN 0.428 nan 8.230 nan 0.000 0.432 286 E N -0.162 119.966 120.200 -0.120 0.000 2.106 286 E HA -0.144 4.194 4.350 -0.019 0.000 0.192 286 E C 2.233 178.743 176.600 -0.151 0.000 0.984 286 E CA 0.897 57.217 56.400 -0.134 0.000 0.806 286 E CB -0.239 29.360 29.700 -0.168 0.000 0.750 286 E HN 0.568 nan 8.360 nan 0.000 0.458 287 G N 0.965 109.641 108.800 -0.208 0.000 2.422 287 G HA2 -0.180 3.768 3.960 -0.019 0.000 0.218 287 G HA3 -0.180 3.768 3.960 -0.019 0.000 0.218 287 G C 1.353 176.200 174.900 -0.089 0.000 1.140 287 G CA 0.226 45.223 45.100 -0.172 0.000 0.775 287 G HN 0.096 nan 8.290 nan 0.000 0.545 288 L N 0.763 121.945 121.223 -0.069 0.000 2.599 288 L HA 0.205 4.533 4.340 -0.019 0.000 0.230 288 L C 2.165 179.018 176.870 -0.028 0.000 1.141 288 L CA 1.122 55.939 54.840 -0.038 0.000 0.877 288 L CB -1.052 40.992 42.059 -0.026 0.000 1.009 288 L HN 0.439 nan 8.230 nan 0.000 0.447 289 G N 0.643 109.421 108.800 -0.036 0.000 2.155 289 G HA2 -0.304 3.644 3.960 -0.019 0.000 0.257 289 G HA3 -0.304 3.644 3.960 -0.019 0.000 0.257 289 G C 0.494 175.396 174.900 0.004 0.000 0.983 289 G CA 0.137 45.226 45.100 -0.017 0.000 0.676 289 G HN 0.372 nan 8.290 nan 0.000 0.528 290 I N 0.948 121.518 120.570 -0.001 0.000 2.441 290 I HA 0.272 4.430 4.170 -0.019 0.000 0.287 290 I C 1.044 177.184 176.117 0.039 0.000 1.049 290 I CA -0.949 60.366 61.300 0.024 0.000 1.381 290 I CB 0.721 38.725 38.000 0.007 0.000 1.409 290 I HN 0.298 nan 8.210 nan 0.000 0.523 291 H N 4.813 123.873 119.070 -0.017 0.000 2.815 291 H HA 0.117 4.662 4.556 -0.019 0.000 0.350 291 H C 0.732 176.053 175.328 -0.013 0.000 1.080 291 H CA 0.743 56.782 56.048 -0.014 0.000 1.433 291 H CB 1.030 30.786 29.762 -0.010 0.000 1.432 291 H HN 0.736 nan 8.280 nan 0.000 0.592 292 T N -0.231 113.885 114.554 -0.730 0.000 3.236 292 T HA 0.229 4.567 4.350 -0.019 0.000 0.265 292 T C 1.600 175.966 174.700 -0.557 0.000 0.912 292 T CA 0.453 62.261 62.100 -0.486 0.000 0.946 292 T CB -0.298 68.437 68.868 -0.221 0.000 1.241 292 T HN 1.036 nan 8.240 nan 0.000 0.513 293 G N 1.343 109.784 108.800 -0.599 0.000 2.199 293 G HA2 -0.234 3.714 3.960 -0.019 0.000 0.254 293 G HA3 -0.234 3.714 3.960 -0.019 0.000 0.254 293 G C 0.127 174.956 174.900 -0.118 0.000 0.982 293 G CA 0.096 45.038 45.100 -0.263 0.000 0.632 293 G HN 0.910 nan 8.290 nan 0.000 0.529 294 V N 1.186 121.024 119.914 -0.126 0.000 3.003 294 V HA 0.455 4.564 4.120 -0.019 0.000 0.305 294 V C 0.666 176.733 176.094 -0.045 0.000 1.078 294 V CA -0.368 61.890 62.300 -0.070 0.000 1.083 294 V CB 1.739 33.523 31.823 -0.066 0.000 1.039 294 V HN 0.391 nan 8.190 nan 0.000 0.481 295 N N 2.361 121.047 118.700 -0.024 0.000 2.621 295 N HA 0.120 4.849 4.740 -0.019 0.000 0.237 295 N C 0.615 176.124 175.510 -0.002 0.000 0.997 295 N CA -0.500 52.545 53.050 -0.008 0.000 0.918 295 N CB 1.252 39.740 38.487 0.002 0.000 1.122 295 N HN 0.633 nan 8.380 nan 0.000 0.510 296 L N 3.808 125.032 121.223 0.002 0.000 2.051 296 L HA -0.221 4.108 4.340 -0.019 0.000 0.214 296 L C 2.012 178.895 176.870 0.022 0.000 1.076 296 L CA 1.966 56.817 54.840 0.017 0.000 0.758 296 L CB -0.358 41.721 42.059 0.035 0.000 0.890 296 L HN 0.558 nan 8.230 nan 0.000 0.433 297 Q N -0.033 119.779 119.800 0.021 0.000 2.061 297 Q HA -0.228 4.100 4.340 -0.019 0.000 0.204 297 Q C 2.296 178.306 176.000 0.017 0.000 0.984 297 Q CA 1.937 57.753 55.803 0.021 0.000 0.846 297 Q CB -0.385 28.364 28.738 0.019 0.000 0.902 297 Q HN 0.602 nan 8.270 nan 0.000 0.421 298 K N 0.512 120.919 120.400 0.012 0.000 2.097 298 K HA -0.045 4.264 4.320 -0.019 0.000 0.205 298 K C 2.238 178.842 176.600 0.006 0.000 1.050 298 K CA 0.483 56.774 56.287 0.007 0.000 0.938 298 K CB -0.243 32.259 32.500 0.003 0.000 0.718 298 K HN 0.137 nan 8.250 nan 0.000 0.442 299 L N 1.429 122.655 121.223 0.005 0.000 1.990 299 L HA -0.262 4.067 4.340 -0.019 0.000 0.213 299 L C 2.202 179.083 176.870 0.018 0.000 1.072 299 L CA 1.449 56.292 54.840 0.006 0.000 0.755 299 L CB -0.294 41.767 42.059 0.005 0.000 0.889 299 L HN 0.224 nan 8.230 nan 0.000 0.432 300 L N -0.290 120.946 121.223 0.021 0.000 1.990 300 L HA -0.307 4.021 4.340 -0.019 0.000 0.213 300 L C 2.445 179.337 176.870 0.037 0.000 1.072 300 L CA 1.844 56.700 54.840 0.026 0.000 0.755 300 L CB -0.640 41.433 42.059 0.024 0.000 0.889 300 L HN 0.300 nan 8.230 nan 0.000 0.432 301 E N -0.189 120.032 120.200 0.034 0.000 2.160 301 E HA -0.246 4.093 4.350 -0.019 0.000 0.195 301 E C 2.226 178.871 176.600 0.074 0.000 0.991 301 E CA 1.225 57.652 56.400 0.045 0.000 0.810 301 E CB -0.173 29.541 29.700 0.023 0.000 0.742 301 E HN 0.534 nan 8.360 nan 0.000 0.466 302 A N 0.588 123.443 122.820 0.058 0.000 1.854 302 A HA -0.046 4.262 4.320 -0.019 0.000 0.214 302 A C 2.431 180.104 177.584 0.149 0.000 1.192 302 A CA 1.522 53.613 52.037 0.090 0.000 0.611 302 A CB -1.031 17.994 19.000 0.042 0.000 0.832 302 A HN 0.369 nan 8.150 nan 0.000 0.442 303 G N -0.145 108.708 108.800 0.088 0.000 2.443 303 G HA2 -0.257 3.692 3.960 -0.019 0.000 0.219 303 G HA3 -0.257 3.692 3.960 -0.019 0.000 0.219 303 G C 1.384 176.324 174.900 0.067 0.000 1.131 303 G CA 1.268 46.409 45.100 0.068 0.000 0.775 303 G HN 0.630 nan 8.290 nan 0.000 0.547 304 N N -0.310 118.440 118.700 0.083 0.000 2.331 304 N HA -0.070 4.658 4.740 -0.019 0.000 0.180 304 N C 1.628 177.203 175.510 0.108 0.000 1.019 304 N CA 0.792 53.885 53.050 0.072 0.000 0.881 304 N CB -0.271 38.258 38.487 0.070 0.000 0.972 304 N HN 0.288 nan 8.380 nan 0.000 0.435 305 F N 1.963 121.911 119.950 -0.003 0.000 2.025 305 F HA 0.043 4.561 4.527 -0.015 0.000 0.291 305 F C 2.130 177.928 175.800 -0.004 0.000 1.150 305 F CA 1.588 59.587 58.000 -0.002 0.000 1.166 305 F CB -0.963 38.037 39.000 0.000 0.000 0.995 305 F HN 0.113 nan 8.300 nan 0.000 0.474 306 I N -0.487 120.012 120.570 -0.118 0.000 2.300 306 I HA -0.363 3.795 4.170 -0.019 0.000 0.252 306 I C 2.188 178.182 176.117 -0.205 0.000 1.119 306 I CA 1.913 63.069 61.300 -0.239 0.000 1.384 306 I CB -1.744 36.261 38.000 0.008 0.000 1.062 306 I HN 0.258 nan 8.210 nan 0.000 0.426 307 C N 0.955 120.187 119.300 -0.114 0.000 2.440 307 C HA -0.101 4.347 4.460 -0.019 0.000 0.278 307 C C 2.880 177.800 174.990 -0.117 0.000 1.295 307 C CA 1.147 60.111 59.018 -0.088 0.000 1.738 307 C CB -1.060 26.654 27.740 -0.044 0.000 1.987 307 C HN 0.627 nan 8.230 nan 0.000 0.492 308 Q N 0.614 120.323 119.800 -0.152 0.000 2.096 308 Q HA -0.004 4.325 4.340 -0.019 0.000 0.197 308 Q C 2.397 178.280 176.000 -0.195 0.000 0.964 308 Q CA 1.448 57.165 55.803 -0.142 0.000 0.838 308 Q CB -0.364 28.308 28.738 -0.111 0.000 0.906 308 Q HN 0.663 nan 8.270 nan 0.000 0.444 309 A N 0.334 122.948 122.820 -0.344 0.000 2.225 309 A HA -0.089 4.219 4.320 -0.019 0.000 0.215 309 A C 1.706 179.163 177.584 -0.211 0.000 1.164 309 A CA 0.880 52.712 52.037 -0.340 0.000 0.710 309 A CB -0.062 18.571 19.000 -0.612 0.000 0.780 309 A HN 0.284 nan 8.150 nan 0.000 0.473 310 L N -1.306 119.811 121.223 -0.176 0.000 2.817 310 L HA 0.277 4.605 4.340 -0.019 0.000 0.248 310 L C 0.634 177.452 176.870 -0.087 0.000 1.133 310 L CA 0.331 55.103 54.840 -0.114 0.000 0.935 310 L CB -0.188 41.809 42.059 -0.102 0.000 1.266 310 L HN 0.492 nan 8.230 nan 0.000 0.535 311 N N 1.823 120.468 118.700 -0.091 0.000 2.705 311 N HA -0.242 4.486 4.740 -0.019 0.000 0.255 311 N C -0.816 174.662 175.510 -0.053 0.000 1.008 311 N CA 1.072 54.082 53.050 -0.067 0.000 0.742 311 N CB -0.405 38.047 38.487 -0.057 0.000 0.906 311 N HN 0.585 nan 8.380 nan 0.000 0.541 312 R N -0.672 119.796 120.500 -0.054 0.000 2.626 312 R HA 0.519 4.848 4.340 -0.019 0.000 0.274 312 R C -1.004 175.271 176.300 -0.040 0.000 1.031 312 R CA -0.995 55.079 56.100 -0.044 0.000 0.898 312 R CB 0.596 30.870 30.300 -0.043 0.000 1.222 312 R HN -0.181 nan 8.270 nan 0.000 0.455 313 K N 1.157 121.537 120.400 -0.034 0.000 2.218 313 K HA 0.241 4.549 4.320 -0.019 0.000 0.276 313 K C 0.023 176.607 176.600 -0.027 0.000 1.022 313 K CA -0.427 55.842 56.287 -0.029 0.000 0.946 313 K CB 1.572 34.057 32.500 -0.026 0.000 1.000 313 K HN 0.820 nan 8.250 nan 0.000 0.468 314 T N 0.346 114.885 114.554 -0.024 0.000 2.898 314 T HA -0.069 4.269 4.350 -0.019 0.000 0.331 314 T C 0.842 175.527 174.700 -0.025 0.000 1.085 314 T CA 0.637 62.724 62.100 -0.021 0.000 1.129 314 T CB 0.223 69.082 68.868 -0.016 0.000 1.054 314 T HN 0.469 nan 8.240 nan 0.000 0.540 315 S N 1.794 117.479 115.700 -0.025 0.000 2.629 315 S HA 0.259 4.718 4.470 -0.019 0.000 0.236 315 S C 0.323 174.904 174.600 -0.031 0.000 1.010 315 S CA -0.372 57.811 58.200 -0.028 0.000 0.981 315 S CB 0.290 63.473 63.200 -0.028 0.000 0.919 315 S HN 0.750 nan 8.310 nan 0.000 0.514 316 S N 2.057 117.740 115.700 -0.030 0.000 2.416 316 S HA 0.244 4.702 4.470 -0.019 0.000 0.287 316 S C 1.239 175.810 174.600 -0.048 0.000 1.139 316 S CA -0.577 57.603 58.200 -0.034 0.000 1.058 316 S CB 0.284 63.469 63.200 -0.025 0.000 0.967 316 S HN 0.114 nan 8.310 nan 0.000 0.495 317 K N 3.825 124.188 120.400 -0.062 0.000 2.147 317 K HA -0.054 4.254 4.320 -0.019 0.000 0.205 317 K C 1.929 178.463 176.600 -0.109 0.000 1.049 317 K CA 0.923 57.162 56.287 -0.081 0.000 0.936 317 K CB -0.650 31.796 32.500 -0.091 0.000 0.722 317 K HN 0.562 nan 8.250 nan 0.000 0.446 318 V N 1.537 121.376 119.914 -0.126 0.000 2.343 318 V HA -0.230 3.878 4.120 -0.019 0.000 0.247 318 V C 2.477 178.524 176.094 -0.079 0.000 1.051 318 V CA 1.915 64.124 62.300 -0.150 0.000 1.036 318 V CB -0.784 30.967 31.823 -0.119 0.000 0.654 318 V HN 0.281 nan 8.190 nan 0.000 0.451 319 A N -0.707 122.084 122.820 -0.048 0.000 1.940 319 A HA -0.292 4.017 4.320 -0.019 0.000 0.219 319 A C 2.176 179.742 177.584 -0.030 0.000 1.176 319 A CA 1.995 54.017 52.037 -0.026 0.000 0.631 319 A CB -0.429 18.562 19.000 -0.016 0.000 0.814 319 A HN 0.665 nan 8.150 nan 0.000 0.446 320 Q N -0.813 118.962 119.800 -0.041 0.000 2.083 320 Q HA -0.022 4.306 4.340 -0.019 0.000 0.198 320 Q C 2.403 178.378 176.000 -0.040 0.000 0.969 320 Q CA 1.240 57.021 55.803 -0.037 0.000 0.838 320 Q CB -0.341 28.372 28.738 -0.041 0.000 0.900 320 Q HN 0.665 nan 8.270 nan 0.000 0.436 321 A N 0.299 123.083 122.820 -0.059 0.000 1.969 321 A HA -0.123 4.186 4.320 -0.019 0.000 0.218 321 A C 2.176 179.737 177.584 -0.039 0.000 1.169 321 A CA 1.594 53.596 52.037 -0.058 0.000 0.635 321 A CB -0.546 18.396 19.000 -0.096 0.000 0.810 321 A HN 0.251 nan 8.150 nan 0.000 0.445 322 T N -2.168 112.365 114.554 -0.034 0.000 2.851 322 T HA 0.165 4.503 4.350 -0.019 0.000 0.262 322 T C 0.512 175.208 174.700 -0.006 0.000 1.043 322 T CA 1.462 63.554 62.100 -0.013 0.000 1.140 322 T CB -0.457 68.408 68.868 -0.004 0.000 0.872 322 T HN 0.754 nan 8.240 nan 0.000 0.446 323 C N 0.000 119.295 119.300 -0.008 0.000 2.653 323 C HA 0.000 4.449 4.460 -0.019 0.000 0.325 323 C CA 0.000 59.016 59.018 -0.004 0.000 1.963 323 C CB 0.000 27.742 27.740 0.003 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568