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 3mp4_1_F DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPMDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK XXXCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGXX 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 0.000 174.697 174.700 -0.005 0.000 1.109 28 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 28 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 29 L N 3.555 124.775 121.223 -0.004 0.000 2.578 29 L HA 0.236 4.589 4.340 0.021 0.000 0.279 29 L C -1.566 175.304 176.870 -0.000 0.000 1.227 29 L CA -1.040 53.798 54.840 -0.003 0.000 0.900 29 L CB -0.002 42.054 42.059 -0.004 0.000 1.144 29 L HN 0.522 nan 8.230 nan 0.000 0.496 30 P HA 0.131 nan 4.420 nan 0.000 0.274 30 P C -0.383 176.925 177.300 0.014 0.000 1.231 30 P CA -0.557 62.547 63.100 0.007 0.000 0.790 30 P CB 1.169 32.874 31.700 0.008 0.000 0.951 31 K N 0.607 121.019 120.400 0.020 0.000 2.103 31 K HA -0.022 4.310 4.320 0.021 0.000 0.204 31 K C 1.168 177.804 176.600 0.060 0.000 1.052 31 K CA 1.323 57.628 56.287 0.029 0.000 0.945 31 K CB -0.085 32.428 32.500 0.021 0.000 0.722 31 K HN 0.541 nan 8.250 nan 0.000 0.443 32 R N -0.692 119.851 120.500 0.072 0.000 2.698 32 R HA 0.600 4.953 4.340 0.021 0.000 0.275 32 R C -1.274 175.063 176.300 0.062 0.000 1.001 32 R CA -0.833 55.339 56.100 0.120 0.000 0.896 32 R CB 1.435 31.890 30.300 0.259 0.000 1.218 32 R HN -0.232 nan 8.270 nan 0.000 0.462 33 V N 1.573 121.498 119.914 0.020 0.000 2.656 33 V HA 0.383 4.516 4.120 0.021 0.000 0.307 33 V C -0.395 175.683 176.094 -0.027 0.000 1.051 33 V CA -0.935 61.362 62.300 -0.005 0.000 0.893 33 V CB 2.159 33.970 31.823 -0.021 0.000 0.999 33 V HN 0.702 nan 8.190 nan 0.000 0.426 34 K N 5.077 125.471 120.400 -0.009 0.000 2.268 34 K HA 0.501 4.834 4.320 0.021 0.000 0.276 34 K C -0.825 175.762 176.600 -0.022 0.000 1.080 34 K CA -0.402 55.877 56.287 -0.013 0.000 0.910 34 K CB 0.524 33.031 32.500 0.013 0.000 1.163 34 K HN 0.627 nan 8.250 nan 0.000 0.465 35 I N 4.577 125.122 120.570 -0.041 0.000 2.416 35 I HA 0.059 4.242 4.170 0.021 0.000 0.288 35 I C -0.142 175.957 176.117 -0.031 0.000 1.051 35 I CA -0.754 60.526 61.300 -0.033 0.000 1.375 35 I CB 1.473 39.445 38.000 -0.046 0.000 1.407 35 I HN 0.217 nan 8.210 nan 0.000 0.516 36 V N 6.054 125.961 119.914 -0.013 0.000 2.318 36 V HA 0.134 4.266 4.120 0.021 0.000 0.271 36 V C 0.241 176.326 176.094 -0.014 0.000 1.030 36 V CA -0.605 61.685 62.300 -0.016 0.000 0.844 36 V CB 1.005 32.828 31.823 -0.000 0.000 1.015 36 V HN 0.645 nan 8.190 nan 0.000 0.460 37 E N 4.464 124.644 120.200 -0.033 0.000 2.299 37 E HA 0.194 4.557 4.350 0.021 0.000 0.272 37 E C 0.383 176.970 176.600 -0.022 0.000 1.043 37 E CA -0.067 56.318 56.400 -0.026 0.000 0.895 37 E CB 1.315 30.991 29.700 -0.040 0.000 1.011 37 E HN 0.551 nan 8.360 nan 0.000 0.432 38 V N 2.552 122.462 119.914 -0.007 0.000 3.070 38 V HA 0.474 4.606 4.120 0.021 0.000 0.345 38 V C 1.144 177.238 176.094 -0.001 0.000 1.403 38 V CA 0.407 62.696 62.300 -0.018 0.000 1.155 38 V CB 0.407 32.211 31.823 -0.032 0.000 1.140 38 V HN 0.582 nan 8.190 nan 0.000 0.505 39 G N 2.339 111.143 108.800 0.006 0.000 2.433 39 G HA2 -0.052 3.920 3.960 0.021 0.000 0.216 39 G HA3 -0.052 3.920 3.960 0.021 0.000 0.216 39 G C 0.230 175.137 174.900 0.012 0.000 1.186 39 G CA 1.433 46.542 45.100 0.014 0.000 0.779 39 G HN 0.618 nan 8.290 nan 0.000 0.543 40 P HA -0.084 nan 4.420 nan 0.000 0.218 40 P C 1.737 179.030 177.300 -0.012 0.000 1.149 40 P CA 1.159 64.264 63.100 0.008 0.000 0.817 40 P CB 0.089 31.799 31.700 0.016 0.000 0.785 41 M N 0.231 119.814 119.600 -0.028 0.000 2.422 41 M HA 0.026 4.519 4.480 0.021 0.000 0.219 41 M C 1.755 178.025 176.300 -0.050 0.000 1.251 41 M CA 1.473 56.739 55.300 -0.056 0.000 1.236 41 M CB -1.443 31.105 32.600 -0.087 0.000 1.113 41 M HN -0.246 nan 8.290 nan 0.000 0.478 42 D N -0.066 120.299 120.400 -0.059 0.000 2.228 42 D HA -0.099 4.554 4.640 0.021 0.000 0.203 42 D C 1.702 178.025 176.300 0.039 0.000 0.988 42 D CA 1.639 55.625 54.000 -0.024 0.000 0.864 42 D CB -0.269 40.517 40.800 -0.024 0.000 0.928 42 D HN 0.604 nan 8.370 nan 0.000 0.469 43 G N -0.126 108.693 108.800 0.032 0.000 2.456 43 G HA2 -0.144 3.829 3.960 0.021 0.000 0.213 43 G HA3 -0.144 3.829 3.960 0.021 0.000 0.213 43 G C 1.490 176.407 174.900 0.028 0.000 1.215 43 G CA 0.389 45.515 45.100 0.043 0.000 0.805 43 G HN 0.243 nan 8.290 nan 0.000 0.537 44 L N 1.647 122.878 121.223 0.013 0.000 2.046 44 L HA -0.117 4.236 4.340 0.021 0.000 0.208 44 L C 3.074 179.947 176.870 0.006 0.000 1.077 44 L CA 2.137 56.981 54.840 0.007 0.000 0.747 44 L CB -1.037 41.023 42.059 0.002 0.000 0.896 44 L HN 0.625 nan 8.230 nan 0.000 0.432 45 Q N -0.730 119.069 119.800 -0.000 0.000 2.297 45 Q HA -0.205 4.148 4.340 0.021 0.000 0.208 45 Q C 0.793 176.802 176.000 0.015 0.000 0.981 45 Q CA 2.048 57.852 55.803 0.001 0.000 0.876 45 Q CB -0.542 28.184 28.738 -0.019 0.000 0.921 45 Q HN 0.612 nan 8.270 nan 0.000 0.446 46 N N 0.063 118.776 118.700 0.022 0.000 2.328 46 N HA 0.133 4.886 4.740 0.021 0.000 0.247 46 N C -1.110 174.413 175.510 0.022 0.000 1.165 46 N CA -0.289 52.777 53.050 0.027 0.000 0.873 46 N CB 0.721 39.234 38.487 0.043 0.000 1.125 46 N HN 0.160 nan 8.380 nan 0.000 0.513 47 E N 0.737 120.946 120.200 0.015 0.000 2.212 47 E HA 0.289 4.651 4.350 0.021 0.000 0.270 47 E C 0.593 177.195 176.600 0.004 0.000 0.956 47 E CA -0.573 55.832 56.400 0.008 0.000 0.825 47 E CB 1.123 30.826 29.700 0.004 0.000 1.167 47 E HN -0.115 nan 8.360 nan 0.000 0.400 48 K N 1.384 121.783 120.400 -0.001 0.000 1.975 48 K HA -0.190 4.143 4.320 0.021 0.000 0.230 48 K C 0.360 176.958 176.600 -0.003 0.000 1.044 48 K CA 1.990 58.276 56.287 -0.003 0.000 1.022 48 K CB -0.559 31.937 32.500 -0.007 0.000 0.739 48 K HN 0.505 nan 8.250 nan 0.000 0.446 49 N N 0.402 119.097 118.700 -0.008 0.000 2.418 49 N HA 0.332 5.084 4.740 0.021 0.000 0.283 49 N C 0.086 175.590 175.510 -0.010 0.000 1.267 49 N CA -0.474 52.570 53.050 -0.010 0.000 0.975 49 N CB 0.486 38.963 38.487 -0.017 0.000 1.167 49 N HN 0.295 nan 8.380 nan 0.000 0.581 50 I N -3.124 117.439 120.570 -0.011 0.000 2.846 50 I HA 0.737 4.920 4.170 0.021 0.000 0.307 50 I C -0.621 175.485 176.117 -0.018 0.000 1.053 50 I CA -1.348 59.945 61.300 -0.011 0.000 1.050 50 I CB 1.870 39.866 38.000 -0.006 0.000 1.239 50 I HN 0.299 nan 8.210 nan 0.000 0.439 51 V N 1.334 121.238 119.914 -0.016 0.000 2.667 51 V HA 0.661 4.794 4.120 0.021 0.000 0.308 51 V C 0.487 176.576 176.094 -0.010 0.000 1.048 51 V CA -0.281 62.007 62.300 -0.020 0.000 0.928 51 V CB 1.103 32.914 31.823 -0.021 0.000 1.004 51 V HN 1.054 nan 8.190 nan 0.000 0.444 52 S N 2.591 118.286 115.700 -0.008 0.000 2.580 52 S HA 0.055 4.537 4.470 0.021 0.000 0.261 52 S C 1.143 175.748 174.600 0.009 0.000 1.366 52 S CA 0.524 58.723 58.200 -0.001 0.000 0.996 52 S CB 0.244 63.446 63.200 0.004 0.000 0.902 52 S HN 0.966 nan 8.310 nan 0.000 0.566 53 T N 2.857 117.413 114.554 0.004 0.000 2.737 53 T HA -0.002 4.361 4.350 0.021 0.000 0.265 53 T C -0.699 174.016 174.700 0.024 0.000 1.038 53 T CA 1.475 63.577 62.100 0.003 0.000 1.144 53 T CB -1.477 67.385 68.868 -0.010 0.000 0.866 53 T HN 0.683 nan 8.240 nan 0.000 0.434 54 P HA -0.026 nan 4.420 nan 0.000 0.216 54 P C 1.650 179.013 177.300 0.106 0.000 1.150 54 P CA 0.809 63.942 63.100 0.054 0.000 0.837 54 P CB -0.265 31.465 31.700 0.051 0.000 0.786 55 V N 1.035 121.022 119.914 0.121 0.000 2.287 55 V HA -0.238 3.895 4.120 0.021 0.000 0.248 55 V C 2.705 178.932 176.094 0.221 0.000 1.053 55 V CA 1.990 64.415 62.300 0.208 0.000 1.027 55 V CB -1.068 30.798 31.823 0.072 0.000 0.646 55 V HN 0.152 nan 8.190 nan 0.000 0.447 56 K N -0.286 120.179 120.400 0.109 0.000 2.026 56 K HA -0.125 4.208 4.320 0.021 0.000 0.208 56 K C 2.047 178.690 176.600 0.071 0.000 1.048 56 K CA 1.706 58.041 56.287 0.081 0.000 0.929 56 K CB -0.347 32.171 32.500 0.031 0.000 0.713 56 K HN 0.406 nan 8.250 nan 0.000 0.439 57 I N 1.206 121.806 120.570 0.050 0.000 2.226 57 I HA -0.296 3.887 4.170 0.021 0.000 0.245 57 I C 2.563 178.686 176.117 0.009 0.000 1.100 57 I CA 1.266 62.579 61.300 0.023 0.000 1.374 57 I CB -0.244 37.763 38.000 0.012 0.000 1.057 57 I HN 0.161 nan 8.210 nan 0.000 0.413 58 K N 0.875 121.279 120.400 0.007 0.000 2.097 58 K HA -0.210 4.122 4.320 0.021 0.000 0.205 58 K C 2.172 178.652 176.600 -0.199 0.000 1.050 58 K CA 1.157 57.360 56.287 -0.141 0.000 0.938 58 K CB -0.054 32.283 32.500 -0.271 0.000 0.718 58 K HN 0.106 nan 8.250 nan 0.000 0.442 59 L N 1.545 122.765 121.223 -0.005 0.000 1.994 59 L HA -0.146 4.206 4.340 0.021 0.000 0.208 59 L C 1.859 178.726 176.870 -0.004 0.000 1.071 59 L CA 1.680 56.553 54.840 0.055 0.000 0.745 59 L CB -0.362 41.809 42.059 0.186 0.000 0.892 59 L HN 0.207 nan 8.230 nan 0.000 0.431 60 I N -0.262 120.316 120.570 0.013 0.000 2.286 60 I HA -0.271 3.911 4.170 0.021 0.000 0.248 60 I C 1.964 178.069 176.117 -0.019 0.000 1.115 60 I CA 1.302 62.615 61.300 0.020 0.000 1.392 60 I CB -0.614 37.418 38.000 0.053 0.000 1.065 60 I HN 0.313 nan 8.210 nan 0.000 0.418 61 D N 0.648 121.031 120.400 -0.029 0.000 2.117 61 D HA -0.130 4.522 4.640 0.021 0.000 0.198 61 D C 2.309 178.529 176.300 -0.132 0.000 0.982 61 D CA 1.289 55.272 54.000 -0.029 0.000 0.828 61 D CB -0.160 40.678 40.800 0.063 0.000 0.967 61 D HN 0.300 nan 8.370 nan 0.000 0.464 62 M N -0.070 119.452 119.600 -0.130 0.000 2.213 62 M HA -0.078 4.415 4.480 0.021 0.000 0.263 62 M C 2.063 178.286 176.300 -0.128 0.000 1.062 62 M CA 0.891 56.108 55.300 -0.138 0.000 1.105 62 M CB -0.027 32.467 32.600 -0.177 0.000 1.385 62 M HN 0.009 nan 8.290 nan 0.000 0.417 63 L N -1.235 119.916 121.223 -0.119 0.000 2.131 63 L HA -0.101 4.252 4.340 0.021 0.000 0.206 63 L C 2.474 179.222 176.870 -0.202 0.000 1.087 63 L CA 0.716 55.487 54.840 -0.114 0.000 0.767 63 L CB -0.463 41.557 42.059 -0.065 0.000 0.917 63 L HN 0.203 nan 8.230 nan 0.000 0.441 64 S N -0.355 115.150 115.700 -0.324 0.000 2.383 64 S HA -0.193 4.289 4.470 0.021 0.000 0.227 64 S C 1.820 176.012 174.600 -0.680 0.000 1.026 64 S CA 1.114 58.936 58.200 -0.631 0.000 0.981 64 S CB -0.117 62.377 63.200 -1.177 0.000 0.818 64 S HN 0.317 nan 8.310 nan 0.000 0.472 65 E N 1.382 121.291 120.200 -0.485 0.000 2.268 65 E HA 0.085 4.447 4.350 0.021 0.000 0.195 65 E C 1.690 178.226 176.600 -0.107 0.000 0.995 65 E CA 0.752 57.035 56.400 -0.195 0.000 0.836 65 E CB -0.197 29.463 29.700 -0.066 0.000 0.763 65 E HN 0.483 nan 8.360 nan 0.000 0.491 66 A N -1.037 121.707 122.820 -0.127 0.000 2.218 66 A HA 0.363 4.695 4.320 0.021 0.000 0.209 66 A C 1.755 179.296 177.584 -0.071 0.000 1.168 66 A CA 0.879 52.870 52.037 -0.076 0.000 0.804 66 A CB -0.268 18.692 19.000 -0.067 0.000 0.834 66 A HN 0.362 nan 8.150 nan 0.000 0.482 67 G N -1.590 107.152 108.800 -0.096 0.000 2.195 67 G HA2 -0.164 3.808 3.960 0.021 0.000 0.224 67 G HA3 -0.164 3.808 3.960 0.021 0.000 0.224 67 G C 0.073 174.920 174.900 -0.089 0.000 0.990 67 G CA -0.040 45.019 45.100 -0.069 0.000 0.639 67 G HN 0.272 nan 8.290 nan 0.000 0.514 68 L N 2.096 123.248 121.223 -0.118 0.000 2.578 68 L HA 0.197 4.550 4.340 0.021 0.000 0.279 68 L C 2.042 178.826 176.870 -0.144 0.000 1.227 68 L CA 1.646 56.413 54.840 -0.122 0.000 0.900 68 L CB 0.863 42.844 42.059 -0.130 0.000 1.144 68 L HN 0.593 nan 8.230 nan 0.000 0.496 69 S N 2.223 117.853 115.700 -0.117 0.000 2.548 69 S HA 0.099 4.581 4.470 0.021 0.000 0.215 69 S C 0.323 174.823 174.600 -0.168 0.000 0.976 69 S CA -0.131 58.000 58.200 -0.116 0.000 0.908 69 S CB 0.431 63.600 63.200 -0.052 0.000 0.781 69 S HN 0.442 nan 8.310 nan 0.000 0.519 70 V N 1.042 120.850 119.914 -0.176 0.000 2.697 70 V HA 0.573 4.706 4.120 0.021 0.000 0.300 70 V C -2.082 173.910 176.094 -0.171 0.000 1.115 70 V CA -0.963 61.225 62.300 -0.188 0.000 0.912 70 V CB 1.671 33.444 31.823 -0.083 0.000 1.024 70 V HN 0.415 nan 8.190 nan 0.000 0.431 71 I N 5.182 125.621 120.570 -0.219 0.000 2.439 71 I HA 0.446 4.629 4.170 0.021 0.000 0.285 71 I C 0.099 176.199 176.117 -0.027 0.000 1.021 71 I CA -0.471 60.765 61.300 -0.106 0.000 1.091 71 I CB 2.016 39.967 38.000 -0.082 0.000 1.242 71 I HN 0.678 nan 8.210 nan 0.000 0.439 72 E N 4.602 124.789 120.200 -0.022 0.000 2.059 72 E HA 0.044 4.406 4.350 0.021 0.000 0.262 72 E C 0.533 177.137 176.600 0.008 0.000 1.230 72 E CA 0.035 56.426 56.400 -0.014 0.000 0.951 72 E CB 0.616 30.285 29.700 -0.053 0.000 1.038 72 E HN 0.642 nan 8.360 nan 0.000 0.425 73 T N 2.352 116.938 114.554 0.053 0.000 2.614 73 T HA -0.092 4.271 4.350 0.021 0.000 0.263 73 T C 0.778 175.463 174.700 -0.025 0.000 1.055 73 T CA 1.251 63.382 62.100 0.052 0.000 1.162 73 T CB 0.025 68.951 68.868 0.097 0.000 0.863 73 T HN 0.464 nan 8.240 nan 0.000 0.414 74 T N -0.250 114.260 114.554 -0.074 0.000 2.840 74 T HA 0.457 4.820 4.350 0.021 0.000 0.317 74 T C -1.866 172.691 174.700 -0.238 0.000 1.401 74 T CA -0.665 61.338 62.100 -0.162 0.000 1.028 74 T CB 1.869 70.607 68.868 -0.218 0.000 1.317 74 T HN 0.101 nan 8.240 nan 0.000 0.495 75 S N 1.645 117.183 115.700 -0.270 0.000 2.437 75 S HA 0.586 5.069 4.470 0.021 0.000 0.305 75 S C -0.588 173.695 174.600 -0.528 0.000 1.109 75 S CA -0.563 57.466 58.200 -0.285 0.000 1.099 75 S CB -0.063 62.997 63.200 -0.234 0.000 1.004 75 S HN 0.505 nan 8.310 nan 0.000 0.475 76 F N 4.648 124.321 119.950 -0.461 0.000 2.666 76 F HA 0.271 4.807 4.527 0.015 0.000 0.362 76 F C 0.488 175.931 175.800 -0.595 0.000 1.190 76 F CA -0.059 57.424 58.000 -0.861 0.000 1.328 76 F CB 0.219 38.946 39.000 -0.455 0.000 1.682 76 F HN 0.326 nan 8.300 nan 0.000 0.623 77 V N 0.914 120.575 119.914 -0.422 0.000 2.612 77 V HA 0.391 4.524 4.120 0.021 0.000 0.301 77 V C 0.368 176.385 176.094 -0.129 0.000 1.046 77 V CA -0.688 61.438 62.300 -0.289 0.000 0.946 77 V CB 1.850 33.507 31.823 -0.276 0.000 1.003 77 V HN 0.356 nan 8.190 nan 0.000 0.459 78 S N 6.714 122.255 115.700 -0.265 0.000 2.673 78 S HA 0.097 4.580 4.470 0.021 0.000 0.308 78 S C -1.427 173.265 174.600 0.153 0.000 1.246 78 S CA -0.046 58.144 58.200 -0.017 0.000 1.077 78 S CB 0.570 63.765 63.200 -0.009 0.000 0.814 78 S HN 0.779 nan 8.310 nan 0.000 0.503 79 P HA -0.112 nan 4.420 nan 0.000 0.222 79 P C 0.809 178.210 177.300 0.168 0.000 1.142 79 P CA 1.223 64.407 63.100 0.140 0.000 0.788 79 P CB 0.139 31.883 31.700 0.075 0.000 0.767 80 K N -2.229 118.319 120.400 0.247 0.000 2.044 80 K HA -0.106 4.227 4.320 0.021 0.000 0.204 80 K C 1.869 178.635 176.600 0.276 0.000 1.049 80 K CA 1.181 57.608 56.287 0.233 0.000 0.945 80 K CB -0.456 32.184 32.500 0.233 0.000 0.724 80 K HN 0.130 nan 8.250 nan 0.000 0.440 81 W N 1.115 122.441 121.300 0.044 0.000 2.329 81 W HA -0.109 4.553 4.660 0.003 0.000 0.324 81 W C 1.103 177.638 176.519 0.026 0.000 1.222 81 W CA 0.570 57.938 57.345 0.037 0.000 1.270 81 W CB -0.689 28.799 29.460 0.046 0.000 1.167 81 W HN -0.168 nan 8.180 nan 0.000 0.467 82 V N 3.054 123.145 119.914 0.295 0.000 2.447 82 V HA 0.295 4.427 4.120 0.021 0.000 0.292 82 V C -1.496 174.664 176.094 0.110 0.000 1.021 82 V CA -2.219 60.174 62.300 0.156 0.000 0.850 82 V CB 2.044 33.937 31.823 0.118 0.000 1.005 82 V HN -0.169 nan 8.190 nan 0.000 0.426 83 P HA -0.126 nan 4.420 nan 0.000 0.217 83 P C 1.089 178.405 177.300 0.027 0.000 1.151 83 P CA 1.106 64.236 63.100 0.050 0.000 0.828 83 P CB 0.540 32.263 31.700 0.038 0.000 0.788 84 Q N -0.504 119.310 119.800 0.025 0.000 2.133 84 Q HA -0.146 4.206 4.340 0.021 0.000 0.208 84 Q C 2.008 178.009 176.000 0.002 0.000 0.991 84 Q CA 1.781 57.590 55.803 0.009 0.000 0.867 84 Q CB -0.839 27.905 28.738 0.010 0.000 0.911 84 Q HN 0.164 nan 8.270 nan 0.000 0.417 85 M N -0.339 119.270 119.600 0.016 0.000 2.505 85 M HA 0.193 4.686 4.480 0.021 0.000 0.230 85 M C 1.276 177.610 176.300 0.056 0.000 1.153 85 M CA 0.138 55.450 55.300 0.021 0.000 0.997 85 M CB 0.000 32.606 32.600 0.010 0.000 1.606 85 M HN 0.254 nan 8.290 nan 0.000 0.481 86 G N 0.712 109.510 108.800 -0.004 0.000 2.553 86 G HA2 -0.262 3.711 3.960 0.021 0.000 0.218 86 G HA3 -0.262 3.711 3.960 0.021 0.000 0.218 86 G C 0.773 175.471 174.900 -0.337 0.000 1.195 86 G CA 1.175 46.215 45.100 -0.101 0.000 0.779 86 G HN 0.622 nan 8.290 nan 0.000 0.577 87 D N 0.878 121.148 120.400 -0.216 0.000 2.644 87 D HA 0.025 4.678 4.640 0.021 0.000 0.252 87 D C 1.299 177.455 176.300 -0.240 0.000 1.254 87 D CA 0.144 54.009 54.000 -0.225 0.000 0.884 87 D CB -1.089 39.644 40.800 -0.111 0.000 1.034 87 D HN 0.677 nan 8.370 nan 0.000 0.473 88 H N -2.896 116.064 119.070 -0.185 0.000 2.561 88 H HA 0.026 4.600 4.556 0.031 0.000 0.278 88 H C 1.050 176.141 175.328 -0.393 0.000 1.014 88 H CA 1.041 56.861 56.048 -0.380 0.000 1.211 88 H CB -0.458 28.927 29.762 -0.628 0.000 1.365 88 H HN 0.071 nan 8.280 nan 0.000 0.594 89 T N 0.807 115.318 114.554 -0.071 0.000 2.925 89 T HA -0.092 4.271 4.350 0.021 0.000 0.245 89 T C 1.733 176.465 174.700 0.053 0.000 1.025 89 T CA 0.818 63.001 62.100 0.140 0.000 1.149 89 T CB 0.064 69.043 68.868 0.184 0.000 0.866 89 T HN 0.578 nan 8.240 nan 0.000 0.437 90 E N 1.849 122.044 120.200 -0.008 0.000 2.265 90 E HA -0.059 4.303 4.350 0.021 0.000 0.196 90 E C 2.121 178.710 176.600 -0.017 0.000 0.996 90 E CA 0.687 57.081 56.400 -0.010 0.000 0.832 90 E CB -0.810 28.875 29.700 -0.024 0.000 0.756 90 E HN 0.319 nan 8.360 nan 0.000 0.491 91 V N 1.502 121.395 119.914 -0.034 0.000 2.302 91 V HA -0.193 3.939 4.120 0.021 0.000 0.243 91 V C 2.414 178.488 176.094 -0.033 0.000 1.036 91 V CA 1.369 63.646 62.300 -0.037 0.000 1.020 91 V CB -0.519 31.271 31.823 -0.054 0.000 0.657 91 V HN 0.174 nan 8.190 nan 0.000 0.453 92 L N 0.144 121.355 121.223 -0.021 0.000 2.131 92 L HA -0.151 4.201 4.340 0.021 0.000 0.210 92 L C 2.232 179.098 176.870 -0.006 0.000 1.092 92 L CA 1.959 56.803 54.840 0.007 0.000 0.759 92 L CB -0.615 41.515 42.059 0.119 0.000 0.903 92 L HN 0.228 nan 8.230 nan 0.000 0.435 93 K N -1.092 119.315 120.400 0.011 0.000 2.137 93 K HA 0.105 4.438 4.320 0.021 0.000 0.202 93 K C 1.918 178.501 176.600 -0.028 0.000 1.052 93 K CA 0.847 57.133 56.287 -0.003 0.000 0.961 93 K CB -0.432 32.078 32.500 0.017 0.000 0.741 93 K HN 0.451 nan 8.250 nan 0.000 0.452 94 G N 2.267 111.051 108.800 -0.026 0.000 2.650 94 G HA2 -0.025 3.948 3.960 0.021 0.000 0.214 94 G HA3 -0.025 3.948 3.960 0.021 0.000 0.214 94 G C 0.810 175.686 174.900 -0.039 0.000 1.136 94 G CA -0.001 45.082 45.100 -0.028 0.000 0.789 94 G HN 0.305 nan 8.290 nan 0.000 0.536 95 I N -1.752 118.779 120.570 -0.065 0.000 2.472 95 I HA 0.434 4.616 4.170 0.021 0.000 0.290 95 I C -0.245 175.808 176.117 -0.108 0.000 1.016 95 I CA -1.018 60.234 61.300 -0.081 0.000 1.348 95 I CB 0.935 38.861 38.000 -0.123 0.000 1.417 95 I HN -0.091 nan 8.210 nan 0.000 0.521 96 Q N 4.492 124.282 119.800 -0.016 0.000 2.330 96 Q HA 0.168 4.521 4.340 0.021 0.000 0.279 96 Q C -0.742 175.245 176.000 -0.021 0.000 1.024 96 Q CA -0.203 55.606 55.803 0.010 0.000 0.900 96 Q CB 0.662 29.476 28.738 0.127 0.000 1.221 96 Q HN 0.419 nan 8.270 nan 0.000 0.396 97 K N 3.255 123.611 120.400 -0.074 0.000 2.319 97 K HA 0.218 4.551 4.320 0.021 0.000 0.237 97 K C -0.848 175.882 176.600 0.217 0.000 1.113 97 K CA -0.316 55.935 56.287 -0.060 0.000 1.072 97 K CB -0.155 32.296 32.500 -0.081 0.000 1.734 97 K HN 0.378 nan 8.250 nan 0.000 0.429 98 F N 2.420 122.477 119.950 0.178 0.000 2.623 98 F HA 0.040 4.578 4.527 0.020 0.000 0.383 98 F C -1.400 174.493 175.800 0.154 0.000 1.077 98 F CA -1.565 56.532 58.000 0.162 0.000 1.268 98 F CB -0.364 38.742 39.000 0.176 0.000 1.053 98 F HN 0.206 nan 8.300 nan 0.000 0.571 99 P HA 0.220 nan 4.420 nan 0.000 0.266 99 P C 0.520 177.899 177.300 0.132 0.000 1.215 99 P CA 0.730 63.908 63.100 0.130 0.000 0.763 99 P CB 0.560 32.298 31.700 0.062 0.000 0.806 100 G N 2.822 111.683 108.800 0.101 0.000 2.144 100 G HA2 -0.182 3.790 3.960 0.021 0.000 0.218 100 G HA3 -0.182 3.790 3.960 0.021 0.000 0.218 100 G C -0.089 174.829 174.900 0.031 0.000 0.988 100 G CA -0.518 44.618 45.100 0.061 0.000 0.659 100 G HN 0.482 nan 8.290 nan 0.000 0.522 101 I N 0.666 121.256 120.570 0.034 0.000 2.499 101 I HA 0.307 4.489 4.170 0.021 0.000 0.288 101 I C -0.613 175.333 176.117 -0.285 0.000 1.048 101 I CA -1.044 60.163 61.300 -0.154 0.000 1.062 101 I CB 1.866 39.738 38.000 -0.212 0.000 1.238 101 I HN 0.009 nan 8.210 nan 0.000 0.426 102 N N 4.963 123.470 118.700 -0.323 0.000 2.518 102 N HA 0.376 5.129 4.740 0.021 0.000 0.283 102 N C -1.255 173.995 175.510 -0.433 0.000 1.119 102 N CA -0.194 52.725 53.050 -0.218 0.000 0.983 102 N CB 0.695 39.126 38.487 -0.093 0.000 1.139 102 N HN 0.408 nan 8.380 nan 0.000 0.465 103 Y N 0.673 120.982 120.300 0.014 0.000 2.495 103 Y HA 0.309 4.872 4.550 0.021 0.000 0.362 103 Y C -2.094 173.814 175.900 0.013 0.000 0.956 103 Y CA -2.013 56.094 58.100 0.011 0.000 1.127 103 Y CB 0.253 38.725 38.460 0.019 0.000 1.173 103 Y HN 0.432 nan 8.280 nan 0.000 0.639 104 P HA 0.056 nan 4.420 nan 0.000 0.268 104 P C -0.277 177.064 177.300 0.069 0.000 1.208 104 P CA 0.303 63.445 63.100 0.071 0.000 0.777 104 P CB 1.988 33.718 31.700 0.051 0.000 0.875 105 V N -0.184 119.773 119.914 0.071 0.000 2.876 105 V HA 0.494 4.626 4.120 0.021 0.000 0.312 105 V C -0.596 175.535 176.094 0.062 0.000 1.085 105 V CA -1.406 60.942 62.300 0.081 0.000 0.945 105 V CB 1.810 33.771 31.823 0.230 0.000 1.017 105 V HN 0.314 nan 8.190 nan 0.000 0.428 106 L N 4.171 125.400 121.223 0.010 0.000 2.313 106 L HA 0.702 5.055 4.340 0.021 0.000 0.282 106 L C 0.617 177.533 176.870 0.077 0.000 1.092 106 L CA 0.831 55.666 54.840 -0.008 0.000 0.831 106 L CB 1.170 43.133 42.059 -0.159 0.000 1.159 106 L HN 1.115 nan 8.230 nan 0.000 0.442 107 T N 3.929 118.567 114.554 0.140 0.000 2.977 107 T HA 0.442 4.805 4.350 0.021 0.000 0.346 107 T C -1.839 173.018 174.700 0.262 0.000 1.140 107 T CA -1.433 60.766 62.100 0.165 0.000 1.040 107 T CB 1.180 70.120 68.868 0.119 0.000 1.046 107 T HN 0.491 nan 8.240 nan 0.000 0.494 108 P HA -0.130 nan 4.420 nan 0.000 0.213 108 P C 0.287 177.730 177.300 0.239 0.000 1.170 108 P CA 1.285 64.632 63.100 0.412 0.000 0.898 108 P CB 0.103 31.962 31.700 0.265 0.000 0.787 109 N N -1.681 117.108 118.700 0.149 0.000 2.879 109 N HA 0.211 4.964 4.740 0.021 0.000 0.329 109 N C 0.775 176.360 175.510 0.124 0.000 1.337 109 N CA -0.801 52.324 53.050 0.125 0.000 0.844 109 N CB -0.415 38.119 38.487 0.077 0.000 1.236 109 N HN -0.186 nan 8.380 nan 0.000 0.601 110 L N -0.414 120.856 121.223 0.078 0.000 2.156 110 L HA 0.182 4.535 4.340 0.021 0.000 0.208 110 L C 1.768 178.697 176.870 0.098 0.000 1.095 110 L CA 1.698 56.564 54.840 0.043 0.000 0.770 110 L CB -0.700 41.346 42.059 -0.023 0.000 0.914 110 L HN 0.592 nan 8.230 nan 0.000 0.439 111 K N -0.736 119.709 120.400 0.075 0.000 2.025 111 K HA -0.079 4.253 4.320 0.021 0.000 0.207 111 K C 1.939 178.568 176.600 0.048 0.000 1.049 111 K CA 1.224 57.550 56.287 0.064 0.000 0.933 111 K CB -0.643 31.890 32.500 0.056 0.000 0.714 111 K HN 0.509 nan 8.250 nan 0.000 0.438 112 G N 0.645 109.472 108.800 0.045 0.000 2.448 112 G HA2 -0.265 3.708 3.960 0.021 0.000 0.219 112 G HA3 -0.265 3.708 3.960 0.021 0.000 0.219 112 G C 1.275 176.100 174.900 -0.125 0.000 1.127 112 G CA 0.393 45.485 45.100 -0.013 0.000 0.766 112 G HN 0.254 nan 8.290 nan 0.000 0.552 113 F N 1.540 121.406 119.950 -0.139 0.000 2.060 113 F HA 0.026 4.564 4.527 0.019 0.000 0.295 113 F C 2.591 178.266 175.800 -0.208 0.000 1.120 113 F CA 1.909 59.817 58.000 -0.153 0.000 1.205 113 F CB -0.238 38.719 39.000 -0.071 0.000 0.986 113 F HN 0.174 nan 8.300 nan 0.000 0.470 114 E N 0.410 120.753 120.200 0.239 0.000 2.160 114 E HA -0.155 4.207 4.350 0.021 0.000 0.195 114 E C 2.143 178.651 176.600 -0.155 0.000 0.991 114 E CA 1.302 57.753 56.400 0.085 0.000 0.810 114 E CB -0.512 29.258 29.700 0.116 0.000 0.742 114 E HN 0.490 nan 8.360 nan 0.000 0.466 115 A N 0.189 122.863 122.820 -0.244 0.000 2.066 115 A HA 0.087 4.419 4.320 0.021 0.000 0.218 115 A C 2.167 179.268 177.584 -0.805 0.000 1.157 115 A CA 1.392 53.219 52.037 -0.350 0.000 0.670 115 A CB -0.284 18.595 19.000 -0.202 0.000 0.804 115 A HN 0.281 nan 8.150 nan 0.000 0.453 116 A N -0.680 121.485 122.820 -1.092 0.000 1.911 116 A HA 0.185 4.518 4.320 0.021 0.000 0.212 116 A C 2.043 179.316 177.584 -0.519 0.000 1.189 116 A CA 1.200 52.524 52.037 -1.189 0.000 0.639 116 A CB -0.610 17.802 19.000 -0.978 0.000 0.839 116 A HN 0.324 nan 8.150 nan 0.000 0.449 117 V N 0.174 119.790 119.914 -0.497 0.000 2.490 117 V HA -0.194 3.938 4.120 0.021 0.000 0.250 117 V C 2.810 178.790 176.094 -0.190 0.000 1.061 117 V CA 1.794 63.897 62.300 -0.327 0.000 1.064 117 V CB -1.077 30.559 31.823 -0.312 0.000 0.670 117 V HN 0.559 nan 8.190 nan 0.000 0.461 118 A N -0.420 122.285 122.820 -0.191 0.000 2.123 118 A HA 0.351 4.683 4.320 0.021 0.000 0.214 118 A C 2.066 179.612 177.584 -0.062 0.000 1.152 118 A CA 1.133 53.110 52.037 -0.100 0.000 0.728 118 A CB -0.244 18.709 19.000 -0.079 0.000 0.814 118 A HN 0.547 nan 8.150 nan 0.000 0.464 119 A N -1.944 120.828 122.820 -0.081 0.000 2.387 119 A HA 0.470 4.803 4.320 0.021 0.000 0.234 119 A C 1.551 179.159 177.584 0.039 0.000 1.253 119 A CA 0.969 53.038 52.037 0.053 0.000 0.894 119 A CB -0.547 18.622 19.000 0.281 0.000 0.963 119 A HN 1.673 nan 8.150 nan 0.000 0.508 120 G N -1.467 107.318 108.800 -0.026 0.000 2.175 120 G HA2 0.091 4.064 3.960 0.021 0.000 0.244 120 G HA3 0.091 4.064 3.960 0.021 0.000 0.244 120 G C 0.555 175.440 174.900 -0.025 0.000 0.982 120 G CA 0.129 45.216 45.100 -0.022 0.000 0.641 120 G HN 1.656 nan 8.290 nan 0.000 0.527 121 A N -0.085 122.710 122.820 -0.041 0.000 2.565 121 A HA 0.551 4.884 4.320 0.021 0.000 0.237 121 A C 1.172 178.712 177.584 -0.074 0.000 1.053 121 A CA 1.535 53.549 52.037 -0.038 0.000 0.755 121 A CB 0.209 19.154 19.000 -0.091 0.000 0.980 121 A HN 0.494 nan 8.150 nan 0.000 0.506 122 K N 0.191 120.573 120.400 -0.029 0.000 2.391 122 K HA 0.156 4.488 4.320 0.021 0.000 0.197 122 K C 0.292 176.862 176.600 -0.050 0.000 1.087 122 K CA 0.403 56.667 56.287 -0.039 0.000 1.012 122 K CB 0.697 33.196 32.500 -0.002 0.000 0.925 122 K HN 0.837 nan 8.250 nan 0.000 0.547 123 E N 1.235 121.417 120.200 -0.030 0.000 2.292 123 E HA 0.270 4.632 4.350 0.021 0.000 0.272 123 E C -1.500 175.095 176.600 -0.009 0.000 0.881 123 E CA -0.839 55.550 56.400 -0.019 0.000 0.754 123 E CB 2.145 31.848 29.700 0.005 0.000 1.201 123 E HN -0.065 nan 8.360 nan 0.000 0.425 124 V N 0.319 120.232 119.914 -0.002 0.000 2.864 124 V HA 0.766 4.899 4.120 0.021 0.000 0.314 124 V C -0.814 175.297 176.094 0.029 0.000 1.073 124 V CA -0.741 61.561 62.300 0.002 0.000 0.956 124 V CB 1.771 33.580 31.823 -0.024 0.000 1.023 124 V HN 0.400 nan 8.190 nan 0.000 0.435 125 V N 4.775 124.702 119.914 0.021 0.000 2.407 125 V HA 0.515 4.647 4.120 0.021 0.000 0.291 125 V C 0.002 176.095 176.094 -0.002 0.000 1.018 125 V CA -0.381 61.919 62.300 -0.000 0.000 0.842 125 V CB 1.309 33.131 31.823 -0.003 0.000 0.996 125 V HN 0.962 nan 8.190 nan 0.000 0.426 126 I N 2.242 122.712 120.570 -0.167 0.000 2.488 126 I HA 0.781 4.963 4.170 0.021 0.000 0.299 126 I C -0.808 175.170 176.117 -0.232 0.000 0.984 126 I CA -0.443 60.622 61.300 -0.393 0.000 1.250 126 I CB 1.622 39.015 38.000 -1.012 0.000 1.389 126 I HN 0.550 nan 8.210 nan 0.000 0.488 127 F N 2.875 122.688 119.950 -0.228 0.000 2.477 127 F HA 0.926 5.465 4.527 0.020 0.000 0.335 127 F C 0.102 176.219 175.800 0.527 0.000 1.130 127 F CA -1.000 57.106 58.000 0.177 0.000 0.948 127 F CB 0.736 39.840 39.000 0.174 0.000 1.154 127 F HN 0.674 nan 8.300 nan 0.000 0.439 128 G N 1.005 110.265 108.800 0.767 0.000 2.971 128 G HA2 0.859 4.832 3.960 0.021 0.000 0.235 128 G HA3 0.859 4.832 3.960 0.021 0.000 0.235 128 G C -1.693 173.534 174.900 0.545 0.000 1.351 128 G CA -0.776 44.828 45.100 0.840 0.000 1.039 128 G HN 1.208 nan 8.290 nan 0.000 0.563 129 A N -2.401 120.622 122.820 0.338 0.000 2.566 129 A HA 0.693 5.025 4.320 0.021 0.000 0.297 129 A C 0.249 177.889 177.584 0.093 0.000 1.059 129 A CA 0.356 52.519 52.037 0.210 0.000 0.691 129 A CB 1.233 20.433 19.000 0.334 0.000 1.282 129 A HN 1.818 nan 8.150 nan 0.000 0.401 130 A N 0.676 123.515 122.820 0.030 0.000 2.251 130 A HA 0.497 4.830 4.320 0.021 0.000 0.209 130 A C 1.018 178.613 177.584 0.019 0.000 1.187 130 A CA 1.096 53.140 52.037 0.011 0.000 0.823 130 A CB -0.213 18.778 19.000 -0.014 0.000 0.846 130 A HN 1.608 nan 8.150 nan 0.000 0.486 131 S N -0.191 115.537 115.700 0.046 0.000 2.530 131 S HA 0.327 4.810 4.470 0.021 0.000 0.322 131 S C 0.652 175.337 174.600 0.141 0.000 1.085 131 S CA -0.586 57.666 58.200 0.088 0.000 1.096 131 S CB 0.670 63.928 63.200 0.096 0.000 0.988 131 S HN 0.328 nan 8.310 nan 0.000 0.466 132 E N 3.886 124.144 120.200 0.097 0.000 2.058 132 E HA -0.133 4.230 4.350 0.021 0.000 0.194 132 E C 1.708 178.390 176.600 0.136 0.000 0.997 132 E CA 1.093 57.541 56.400 0.080 0.000 0.801 132 E CB -0.146 29.581 29.700 0.045 0.000 0.746 132 E HN 0.605 nan 8.360 nan 0.000 0.450 133 L N 0.005 121.340 121.223 0.188 0.000 2.017 133 L HA -0.165 4.188 4.340 0.021 0.000 0.208 133 L C 2.438 179.556 176.870 0.414 0.000 1.073 133 L CA 1.429 56.430 54.840 0.269 0.000 0.745 133 L CB -1.101 41.160 42.059 0.336 0.000 0.894 133 L HN 0.114 nan 8.230 nan 0.000 0.432 134 F N 0.965 121.060 119.950 0.240 0.000 2.171 134 F HA -0.215 4.325 4.527 0.022 0.000 0.300 134 F C 2.487 178.389 175.800 0.170 0.000 1.090 134 F CA 1.783 59.876 58.000 0.154 0.000 1.293 134 F CB -0.205 38.793 39.000 -0.003 0.000 1.013 134 F HN 0.031 nan 8.300 nan 0.000 0.486 135 T N 0.563 115.314 114.554 0.330 0.000 2.746 135 T HA -0.205 4.158 4.350 0.021 0.000 0.267 135 T C 1.893 176.647 174.700 0.090 0.000 1.039 135 T CA 1.771 63.993 62.100 0.205 0.000 1.142 135 T CB -0.229 68.711 68.868 0.120 0.000 0.866 135 T HN 0.249 nan 8.240 nan 0.000 0.444 136 K N 0.748 121.196 120.400 0.080 0.000 1.991 136 K HA -0.040 4.293 4.320 0.021 0.000 0.212 136 K C 0.941 177.554 176.600 0.022 0.000 1.049 136 K CA 1.047 57.357 56.287 0.039 0.000 0.932 136 K CB -0.040 32.480 32.500 0.033 0.000 0.717 136 K HN 0.185 nan 8.250 nan 0.000 0.441 142 S N -0.551 115.079 115.700 -0.118 0.000 2.569 142 S HA 0.697 5.180 4.470 0.021 0.000 0.280 142 S C 0.724 175.181 174.600 -0.238 0.000 1.111 142 S CA -0.582 57.542 58.200 -0.127 0.000 0.887 142 S CB 0.921 64.057 63.200 -0.107 0.000 1.095 142 S HN 0.308 nan 8.310 nan 0.000 0.476 143 I N 1.829 122.253 120.570 -0.242 0.000 2.423 143 I HA -0.105 4.078 4.170 0.021 0.000 0.254 143 I C 2.240 177.919 176.117 -0.729 0.000 1.151 143 I CA 1.242 62.275 61.300 -0.445 0.000 1.421 143 I CB -0.082 37.758 38.000 -0.266 0.000 1.079 143 I HN 0.658 nan 8.210 nan 0.000 0.431 144 E N 1.006 120.976 120.200 -0.383 0.000 2.075 144 E HA -0.111 4.251 4.350 0.021 0.000 0.190 144 E C 1.957 178.431 176.600 -0.210 0.000 0.969 144 E CA 0.944 57.197 56.400 -0.245 0.000 0.815 144 E CB 0.063 29.712 29.700 -0.085 0.000 0.776 144 E HN 0.372 nan 8.360 nan 0.000 0.457 145 E N 0.079 120.161 120.200 -0.196 0.000 2.153 145 E HA -0.170 4.193 4.350 0.021 0.000 0.194 145 E C 2.009 178.464 176.600 -0.242 0.000 0.988 145 E CA 1.296 57.602 56.400 -0.157 0.000 0.811 145 E CB -0.158 29.466 29.700 -0.127 0.000 0.746 145 E HN 0.290 nan 8.360 nan 0.000 0.466 146 S N 1.043 116.499 115.700 -0.406 0.000 2.359 146 S HA -0.190 4.293 4.470 0.021 0.000 0.224 146 S C 1.859 176.101 174.600 -0.596 0.000 1.035 146 S CA 0.941 58.751 58.200 -0.650 0.000 1.018 146 S CB -0.960 61.818 63.200 -0.703 0.000 0.876 146 S HN 0.312 nan 8.310 nan 0.000 0.448 147 F N 2.019 121.846 119.950 -0.206 0.000 2.583 147 F HA -0.047 4.492 4.527 0.021 0.000 0.297 147 F C 2.939 178.758 175.800 0.032 0.000 1.131 147 F CA 0.549 58.572 58.000 0.038 0.000 1.467 147 F CB -0.219 38.816 39.000 0.059 0.000 1.097 147 F HN 0.354 nan 8.300 nan 0.000 0.586 148 Q N 0.333 120.183 119.800 0.083 0.000 2.036 148 Q HA -0.059 4.294 4.340 0.021 0.000 0.195 148 Q C 1.927 177.953 176.000 0.043 0.000 0.971 148 Q CA 0.746 56.582 55.803 0.055 0.000 0.826 148 Q CB -0.071 28.666 28.738 -0.002 0.000 0.896 148 Q HN 0.302 nan 8.270 nan 0.000 0.449 149 R N -0.461 120.008 120.500 -0.051 0.000 2.369 149 R HA 0.007 4.360 4.340 0.021 0.000 0.200 149 R C 1.350 177.773 176.300 0.205 0.000 1.046 149 R CA 0.594 56.691 56.100 -0.005 0.000 1.057 149 R CB 0.106 30.353 30.300 -0.089 0.000 0.888 149 R HN 0.284 nan 8.270 nan 0.000 0.474 150 F N -1.552 118.446 119.950 0.080 0.000 2.553 150 F HA 0.001 4.539 4.527 0.019 0.000 0.282 150 F C 2.123 177.955 175.800 0.054 0.000 1.089 150 F CA -0.338 57.715 58.000 0.088 0.000 1.411 150 F CB 0.271 39.414 39.000 0.239 0.000 1.125 150 F HN 0.039 nan 8.300 nan 0.000 0.610 151 D N 1.161 121.721 120.400 0.266 0.000 2.224 151 D HA -0.103 4.550 4.640 0.021 0.000 0.205 151 D C 2.103 178.434 176.300 0.050 0.000 0.965 151 D CA 0.972 55.050 54.000 0.131 0.000 0.852 151 D CB 0.257 41.121 40.800 0.108 0.000 0.947 151 D HN 0.225 nan 8.370 nan 0.000 0.494 152 A N 0.605 123.453 122.820 0.047 0.000 1.898 152 A HA -0.085 4.248 4.320 0.021 0.000 0.216 152 A C 2.433 179.944 177.584 -0.122 0.000 1.181 152 A CA 0.779 52.799 52.037 -0.029 0.000 0.620 152 A CB -0.499 18.492 19.000 -0.014 0.000 0.819 152 A HN 0.300 nan 8.150 nan 0.000 0.442 153 I N -0.661 119.861 120.570 -0.081 0.000 2.406 153 I HA -0.161 4.022 4.170 0.021 0.000 0.249 153 I C 2.310 178.313 176.117 -0.190 0.000 1.122 153 I CA 0.655 61.824 61.300 -0.219 0.000 1.431 153 I CB -0.267 37.735 38.000 0.003 0.000 1.087 153 I HN 0.267 nan 8.210 nan 0.000 0.424 154 L N 0.486 121.682 121.223 -0.045 0.000 2.017 154 L HA -0.236 4.116 4.340 0.021 0.000 0.208 154 L C 2.590 179.438 176.870 -0.036 0.000 1.073 154 L CA 1.379 56.212 54.840 -0.011 0.000 0.745 154 L CB -0.474 41.596 42.059 0.017 0.000 0.894 154 L HN 0.113 nan 8.230 nan 0.000 0.432 155 K N 0.101 120.463 120.400 -0.063 0.000 2.032 155 K HA -0.140 4.193 4.320 0.021 0.000 0.209 155 K C 2.097 178.636 176.600 -0.101 0.000 1.048 155 K CA 1.576 57.824 56.287 -0.065 0.000 0.927 155 K CB -0.582 31.881 32.500 -0.061 0.000 0.712 155 K HN 0.290 nan 8.250 nan 0.000 0.441 156 A N 0.510 123.186 122.820 -0.240 0.000 1.883 156 A HA -0.154 4.178 4.320 0.021 0.000 0.217 156 A C 2.352 179.906 177.584 -0.050 0.000 1.186 156 A CA 2.301 54.136 52.037 -0.336 0.000 0.624 156 A CB -1.138 17.288 19.000 -0.956 0.000 0.822 156 A HN 0.348 nan 8.150 nan 0.000 0.444 157 A N -0.772 122.091 122.820 0.072 0.000 1.908 157 A HA -0.253 4.080 4.320 0.021 0.000 0.218 157 A C 2.058 179.738 177.584 0.161 0.000 1.181 157 A CA 1.774 54.049 52.037 0.396 0.000 0.627 157 A CB -0.687 18.542 19.000 0.383 0.000 0.818 157 A HN 0.655 nan 8.150 nan 0.000 0.445 158 Q N -0.156 119.688 119.800 0.072 0.000 2.443 158 Q HA -0.094 4.258 4.340 0.021 0.000 0.213 158 Q C 2.146 178.165 176.000 0.032 0.000 0.982 158 Q CA 1.357 57.181 55.803 0.035 0.000 0.894 158 Q CB -0.112 28.632 28.738 0.009 0.000 0.947 158 Q HN 0.704 nan 8.270 nan 0.000 0.480 159 S N 0.336 116.063 115.700 0.046 0.000 2.355 159 S HA 0.038 4.520 4.470 0.021 0.000 0.216 159 S C 1.776 176.408 174.600 0.054 0.000 1.037 159 S CA 0.611 58.834 58.200 0.038 0.000 0.955 159 S CB -0.025 63.193 63.200 0.030 0.000 0.877 159 S HN 0.440 nan 8.310 nan 0.000 0.488 160 A N 1.366 124.245 122.820 0.099 0.000 2.258 160 A HA 0.125 4.457 4.320 0.021 0.000 0.206 160 A C 0.869 178.477 177.584 0.039 0.000 1.222 160 A CA 0.464 52.547 52.037 0.076 0.000 0.822 160 A CB -1.183 17.883 19.000 0.110 0.000 0.804 160 A HN 0.709 nan 8.150 nan 0.000 0.483 161 N N -1.499 117.223 118.700 0.036 0.000 2.741 161 N HA -0.159 4.594 4.740 0.021 0.000 0.251 161 N C -0.647 174.862 175.510 -0.002 0.000 1.112 161 N CA 0.303 53.359 53.050 0.010 0.000 0.750 161 N CB -0.920 37.565 38.487 -0.003 0.000 1.119 161 N HN 0.548 nan 8.380 nan 0.000 0.561 162 I N 2.070 122.652 120.570 0.020 0.000 2.337 162 I HA 0.064 4.247 4.170 0.021 0.000 0.291 162 I C 0.985 177.105 176.117 0.005 0.000 1.046 162 I CA -0.411 60.884 61.300 -0.007 0.000 1.324 162 I CB 1.145 39.127 38.000 -0.031 0.000 1.409 162 I HN 0.166 nan 8.210 nan 0.000 0.494 163 S N 6.270 121.941 115.700 -0.049 0.000 2.585 163 S HA 0.465 4.948 4.470 0.021 0.000 0.273 163 S C -0.328 174.296 174.600 0.040 0.000 1.339 163 S CA -0.729 57.435 58.200 -0.060 0.000 1.028 163 S CB 1.477 64.509 63.200 -0.280 0.000 0.906 163 S HN 0.344 nan 8.310 nan 0.000 0.528 164 V N 2.641 122.639 119.914 0.140 0.000 2.604 164 V HA 0.583 4.716 4.120 0.021 0.000 0.305 164 V C 0.138 176.369 176.094 0.228 0.000 1.043 164 V CA -0.869 61.517 62.300 0.143 0.000 0.888 164 V CB 1.640 33.492 31.823 0.047 0.000 0.995 164 V HN 0.983 nan 8.190 nan 0.000 0.429 165 R N 2.033 122.605 120.500 0.120 0.000 2.514 165 R HA 0.711 5.064 4.340 0.021 0.000 0.301 165 R C -0.054 176.171 176.300 -0.126 0.000 0.962 165 R CA -0.335 55.756 56.100 -0.015 0.000 0.882 165 R CB 1.817 32.134 30.300 0.028 0.000 1.143 165 R HN 0.937 nan 8.270 nan 0.000 0.452 166 G N 2.332 111.028 108.800 -0.172 0.000 2.388 166 G HA2 0.343 4.316 3.960 0.021 0.000 0.330 166 G HA3 0.343 4.316 3.960 0.021 0.000 0.330 166 G C -2.001 172.911 174.900 0.020 0.000 1.142 166 G CA -0.312 44.623 45.100 -0.276 0.000 0.908 166 G HN 0.572 nan 8.290 nan 0.000 0.473 167 Y N 2.126 122.405 120.300 -0.035 0.000 2.361 167 Y HA 0.565 5.129 4.550 0.024 0.000 0.337 167 Y C -0.991 175.086 175.900 0.296 0.000 0.965 167 Y CA -0.991 57.178 58.100 0.115 0.000 1.091 167 Y CB 2.205 40.710 38.460 0.075 0.000 1.182 167 Y HN 0.414 nan 8.280 nan 0.000 0.450 168 V N 5.830 125.670 119.914 -0.123 0.000 2.350 168 V HA 0.400 4.533 4.120 0.021 0.000 0.285 168 V C -0.177 175.777 176.094 -0.234 0.000 1.014 168 V CA -0.735 61.578 62.300 0.021 0.000 0.831 168 V CB 0.988 32.842 31.823 0.052 0.000 1.000 168 V HN 0.909 nan 8.190 nan 0.000 0.433 169 S N 2.173 117.875 115.700 0.003 0.000 2.614 169 S HA 0.251 4.734 4.470 0.021 0.000 0.265 169 S C 0.891 175.349 174.600 -0.236 0.000 1.303 169 S CA -0.237 57.911 58.200 -0.086 0.000 1.000 169 S CB 0.676 63.815 63.200 -0.102 0.000 0.935 169 S HN 1.059 nan 8.310 nan 0.000 0.551 170 C N -0.376 118.743 119.300 -0.302 0.000 4.297 170 C HA -0.218 4.255 4.460 0.021 0.000 0.290 170 C C 2.010 176.917 174.990 -0.137 0.000 1.444 170 C CA -0.014 58.851 59.018 -0.255 0.000 1.982 170 C CB -2.942 24.599 27.740 -0.331 0.000 1.276 170 C HN 1.012 nan 8.230 nan 0.000 0.797 171 A N -0.457 122.293 122.820 -0.117 0.000 2.024 171 A HA 0.006 4.339 4.320 0.021 0.000 0.220 171 A C 1.543 179.091 177.584 -0.060 0.000 1.164 171 A CA 2.008 53.995 52.037 -0.084 0.000 0.643 171 A CB -0.197 18.747 19.000 -0.093 0.000 0.806 171 A HN 0.815 nan 8.150 nan 0.000 0.451 172 L N -1.358 119.832 121.223 -0.055 0.000 3.066 172 L HA 0.467 4.819 4.340 0.021 0.000 0.265 172 L C 0.602 177.449 176.870 -0.040 0.000 1.232 172 L CA 0.168 54.985 54.840 -0.039 0.000 1.031 172 L CB -0.134 41.911 42.059 -0.024 0.000 1.379 172 L HN 0.496 nan 8.230 nan 0.000 0.563 173 G N -0.398 108.370 108.800 -0.053 0.000 2.348 173 G HA2 0.012 3.985 3.960 0.021 0.000 0.606 173 G HA3 0.012 3.985 3.960 0.021 0.000 0.606 173 G C -1.755 173.102 174.900 -0.072 0.000 1.466 173 G CA -0.660 44.412 45.100 -0.048 0.000 0.950 173 G HN -0.024 nan 8.290 nan 0.000 0.657 174 C N 3.552 122.822 119.300 -0.051 0.000 2.507 174 C HA 0.881 5.354 4.460 0.021 0.000 0.319 174 C C -0.771 174.205 174.990 -0.023 0.000 1.208 174 C CA -1.438 57.540 59.018 -0.066 0.000 1.619 174 C CB 1.646 29.374 27.740 -0.020 0.000 2.230 174 C HN 0.692 nan 8.230 nan 0.000 0.492 175 P HA -0.062 nan 4.420 nan 0.000 0.223 175 P C 0.664 178.055 177.300 0.151 0.000 1.151 175 P CA 1.569 64.655 63.100 -0.023 0.000 0.787 175 P CB 0.211 31.833 31.700 -0.130 0.000 0.788 176 Y N 0.656 121.035 120.300 0.131 0.000 2.347 176 Y HA 0.132 4.694 4.550 0.020 0.000 0.274 176 Y C 2.706 178.647 175.900 0.069 0.000 1.124 176 Y CA -0.149 58.008 58.100 0.095 0.000 1.208 176 Y CB -0.534 37.991 38.460 0.109 0.000 1.142 176 Y HN -0.163 nan 8.280 nan 0.000 0.506 177 E N 0.888 121.238 120.200 0.250 0.000 2.268 177 E HA 0.073 4.436 4.350 0.021 0.000 0.195 177 E C 0.981 177.633 176.600 0.087 0.000 0.995 177 E CA 0.553 57.036 56.400 0.140 0.000 0.836 177 E CB -0.203 29.567 29.700 0.115 0.000 0.763 177 E HN 0.537 nan 8.360 nan 0.000 0.491 178 G N 1.827 110.673 108.800 0.076 0.000 2.741 178 G HA2 -0.313 3.660 3.960 0.021 0.000 0.222 178 G HA3 -0.313 3.660 3.960 0.021 0.000 0.222 178 G C -0.809 174.102 174.900 0.018 0.000 1.364 178 G CA -0.423 44.701 45.100 0.040 0.000 0.866 178 G HN 0.148 nan 8.290 nan 0.000 0.555 179 K N -0.495 119.907 120.400 0.003 0.000 2.526 179 K HA -0.067 4.266 4.320 0.021 0.000 0.267 179 K C 0.556 177.155 176.600 -0.002 0.000 1.009 179 K CA 0.745 57.028 56.287 -0.007 0.000 1.120 179 K CB -0.002 32.493 32.500 -0.008 0.000 0.797 179 K HN 0.387 nan 8.250 nan 0.000 0.476 180 I N 1.665 122.228 120.570 -0.012 0.000 2.493 180 I HA 0.072 4.254 4.170 0.021 0.000 0.298 180 I C 0.710 176.820 176.117 -0.011 0.000 0.998 180 I CA -0.346 60.949 61.300 -0.009 0.000 1.137 180 I CB 1.683 39.671 38.000 -0.020 0.000 1.310 180 I HN 0.516 nan 8.210 nan 0.000 0.445 181 S N 6.274 121.970 115.700 -0.006 0.000 2.549 181 S HA 0.224 4.706 4.470 0.021 0.000 0.279 181 S C -1.474 173.119 174.600 -0.011 0.000 1.321 181 S CA -0.921 57.274 58.200 -0.007 0.000 1.054 181 S CB 0.878 64.076 63.200 -0.003 0.000 0.899 181 S HN 0.361 nan 8.310 nan 0.000 0.497 182 P HA -0.075 nan 4.420 nan 0.000 0.216 182 P C 1.193 178.484 177.300 -0.015 0.000 1.150 182 P CA 1.439 64.528 63.100 -0.017 0.000 0.837 182 P CB 0.023 31.713 31.700 -0.017 0.000 0.786 183 A N -0.480 122.333 122.820 -0.011 0.000 1.972 183 A HA -0.206 4.127 4.320 0.021 0.000 0.219 183 A C 2.249 179.830 177.584 -0.005 0.000 1.169 183 A CA 1.891 53.923 52.037 -0.008 0.000 0.635 183 A CB -0.956 18.041 19.000 -0.004 0.000 0.810 183 A HN 0.043 nan 8.150 nan 0.000 0.446 184 K N -0.056 120.342 120.400 -0.004 0.000 2.103 184 K HA 0.006 4.339 4.320 0.021 0.000 0.204 184 K C 1.625 178.223 176.600 -0.003 0.000 1.052 184 K CA 1.657 57.945 56.287 0.001 0.000 0.945 184 K CB -0.683 31.819 32.500 0.004 0.000 0.722 184 K HN 0.179 nan 8.250 nan 0.000 0.443 185 V N 1.027 120.934 119.914 -0.012 0.000 2.407 185 V HA -0.181 3.951 4.120 0.021 0.000 0.248 185 V C 2.322 178.404 176.094 -0.020 0.000 1.055 185 V CA 1.893 64.182 62.300 -0.019 0.000 1.049 185 V CB -0.845 30.960 31.823 -0.030 0.000 0.662 185 V HN 0.445 nan 8.190 nan 0.000 0.455 186 A N -0.744 122.064 122.820 -0.020 0.000 2.015 186 A HA -0.216 4.117 4.320 0.021 0.000 0.219 186 A C 2.278 179.851 177.584 -0.020 0.000 1.163 186 A CA 1.754 53.777 52.037 -0.024 0.000 0.646 186 A CB -0.344 18.641 19.000 -0.024 0.000 0.806 186 A HN 0.623 nan 8.150 nan 0.000 0.448 187 E N -0.207 119.986 120.200 -0.012 0.000 2.028 187 E HA -0.096 4.267 4.350 0.021 0.000 0.190 187 E C 1.828 178.410 176.600 -0.030 0.000 0.984 187 E CA 1.253 57.648 56.400 -0.008 0.000 0.800 187 E CB -0.049 29.658 29.700 0.012 0.000 0.758 187 E HN 0.282 nan 8.360 nan 0.000 0.448 188 V N 1.061 120.965 119.914 -0.016 0.000 2.490 188 V HA -0.237 3.896 4.120 0.021 0.000 0.250 188 V C 2.282 178.262 176.094 -0.189 0.000 1.061 188 V CA 2.073 64.336 62.300 -0.062 0.000 1.064 188 V CB -0.604 31.223 31.823 0.007 0.000 0.670 188 V HN 0.371 nan 8.190 nan 0.000 0.461 189 T N -0.417 114.100 114.554 -0.062 0.000 2.732 189 T HA -0.169 4.194 4.350 0.021 0.000 0.261 189 T C 2.013 176.742 174.700 0.048 0.000 1.040 189 T CA 1.627 63.735 62.100 0.014 0.000 1.145 189 T CB -0.216 68.654 68.868 0.002 0.000 0.866 189 T HN 0.310 nan 8.240 nan 0.000 0.427 190 K N 1.591 122.000 120.400 0.014 0.000 2.209 190 K HA -0.038 4.294 4.320 0.021 0.000 0.204 190 K C 2.022 178.656 176.600 0.056 0.000 1.048 190 K CA 1.314 57.645 56.287 0.072 0.000 0.940 190 K CB -0.214 32.306 32.500 0.034 0.000 0.729 190 K HN 0.081 nan 8.250 nan 0.000 0.451 191 K N 0.024 120.369 120.400 -0.093 0.000 1.984 191 K HA 0.002 4.335 4.320 0.021 0.000 0.209 191 K C 1.842 178.349 176.600 -0.156 0.000 1.046 191 K CA 1.776 57.905 56.287 -0.264 0.000 0.934 191 K CB -0.696 31.416 32.500 -0.648 0.000 0.717 191 K HN 0.243 nan 8.250 nan 0.000 0.438 192 F N -0.733 119.110 119.950 -0.178 0.000 2.161 192 F HA -0.234 4.306 4.527 0.021 0.000 0.300 192 F C 2.199 177.991 175.800 -0.014 0.000 1.089 192 F CA 0.940 58.885 58.000 -0.091 0.000 1.282 192 F CB -0.254 38.742 39.000 -0.007 0.000 1.010 192 F HN 0.167 nan 8.300 nan 0.000 0.485 193 Y N 1.067 121.435 120.300 0.113 0.000 2.163 193 Y HA -0.295 4.267 4.550 0.021 0.000 0.288 193 Y C 2.683 178.600 175.900 0.028 0.000 1.136 193 Y CA 1.703 59.832 58.100 0.048 0.000 1.147 193 Y CB -0.366 38.107 38.460 0.022 0.000 0.987 193 Y HN 0.019 nan 8.280 nan 0.000 0.509 194 S N -0.272 115.382 115.700 -0.077 0.000 2.453 194 S HA -0.157 4.325 4.470 0.021 0.000 0.231 194 S C 1.883 176.403 174.600 -0.133 0.000 1.005 194 S CA 1.085 59.182 58.200 -0.172 0.000 0.949 194 S CB -0.517 62.659 63.200 -0.041 0.000 0.774 194 S HN 0.541 nan 8.310 nan 0.000 0.510 195 M N 0.857 120.416 119.600 -0.068 0.000 2.099 195 M HA 0.109 4.601 4.480 0.021 0.000 0.262 195 M C 2.157 178.430 176.300 -0.044 0.000 1.067 195 M CA 1.857 57.137 55.300 -0.033 0.000 1.124 195 M CB -0.343 32.272 32.600 0.027 0.000 1.353 195 M HN 0.675 nan 8.290 nan 0.000 0.410 196 G N -1.932 106.835 108.800 -0.054 0.000 4.062 196 G HA2 -0.021 3.951 3.960 0.021 0.000 0.171 196 G HA3 -0.021 3.951 3.960 0.021 0.000 0.171 196 G C -0.129 174.762 174.900 -0.015 0.000 0.858 196 G CA -0.545 44.528 45.100 -0.046 0.000 0.924 196 G HN 0.388 nan 8.290 nan 0.000 0.359 197 C N 2.974 122.274 119.300 -0.000 0.000 2.437 197 C HA 0.235 4.707 4.460 0.021 0.000 0.399 197 C C 1.765 176.818 174.990 0.104 0.000 1.478 197 C CA 0.802 59.847 59.018 0.045 0.000 1.538 197 C CB -1.331 26.391 27.740 -0.030 0.000 2.506 197 C HN 0.588 nan 8.230 nan 0.000 0.603 198 Y N 0.365 120.685 120.300 0.033 0.000 2.519 198 Y HA 0.271 4.833 4.550 0.020 0.000 0.287 198 Y C 0.685 176.668 175.900 0.139 0.000 1.128 198 Y CA 0.468 58.616 58.100 0.079 0.000 1.282 198 Y CB -0.169 38.316 38.460 0.042 0.000 1.027 198 Y HN 0.758 nan 8.280 nan 0.000 0.551 199 E N 0.389 120.143 120.200 -0.743 0.000 2.343 199 E HA 0.555 4.918 4.350 0.021 0.000 0.278 199 E C -2.100 174.326 176.600 -0.290 0.000 0.910 199 E CA -0.993 55.045 56.400 -0.604 0.000 0.757 199 E CB 1.698 30.771 29.700 -1.045 0.000 1.218 199 E HN 0.127 nan 8.360 nan 0.000 0.435 200 I N 2.353 122.842 120.570 -0.135 0.000 2.447 200 I HA 0.247 4.429 4.170 0.021 0.000 0.287 200 I C -0.340 175.751 176.117 -0.042 0.000 1.023 200 I CA -0.427 60.851 61.300 -0.036 0.000 1.083 200 I CB 1.928 39.962 38.000 0.056 0.000 1.245 200 I HN 0.293 nan 8.210 nan 0.000 0.434 201 S N 6.774 122.463 115.700 -0.017 0.000 2.429 201 S HA 0.687 5.169 4.470 0.021 0.000 0.302 201 S C -0.537 173.948 174.600 -0.192 0.000 1.115 201 S CA -0.567 57.613 58.200 -0.033 0.000 1.095 201 S CB 0.257 63.517 63.200 0.099 0.000 0.987 201 S HN 0.472 nan 8.310 nan 0.000 0.474 202 L N 4.743 125.872 121.223 -0.157 0.000 2.275 202 L HA 0.644 4.997 4.340 0.021 0.000 0.288 202 L C 0.839 177.586 176.870 -0.206 0.000 1.046 202 L CA -0.719 53.995 54.840 -0.210 0.000 0.805 202 L CB 1.284 43.280 42.059 -0.105 0.000 1.193 202 L HN 0.736 nan 8.230 nan 0.000 0.426 203 G N 0.598 109.203 108.800 -0.325 0.000 2.482 203 G HA2 0.343 4.315 3.960 0.021 0.000 0.317 203 G HA3 0.343 4.315 3.960 0.021 0.000 0.317 203 G C -1.237 173.664 174.900 0.001 0.000 1.241 203 G CA -0.246 44.819 45.100 -0.059 0.000 0.967 203 G HN 0.552 nan 8.290 nan 0.000 0.482 204 D N 1.629 122.062 120.400 0.055 0.000 2.557 204 D HA 0.157 4.809 4.640 0.021 0.000 0.236 204 D C 1.926 178.310 176.300 0.140 0.000 1.154 204 D CA -0.232 53.795 54.000 0.046 0.000 0.985 204 D CB 0.225 41.044 40.800 0.030 0.000 1.010 204 D HN 0.270 nan 8.370 nan 0.000 0.516 205 T N 0.315 114.953 114.554 0.141 0.000 2.778 205 T HA -0.216 4.147 4.350 0.021 0.000 0.269 205 T C 1.855 176.541 174.700 -0.024 0.000 1.050 205 T CA 1.216 63.412 62.100 0.160 0.000 1.137 205 T CB -0.382 68.526 68.868 0.066 0.000 0.860 205 T HN 0.599 nan 8.240 nan 0.000 0.468 206 I N -1.670 118.907 120.570 0.011 0.000 3.875 206 I HA 0.551 4.733 4.170 0.021 0.000 0.329 206 I C 1.553 177.762 176.117 0.153 0.000 1.295 206 I CA -0.118 61.207 61.300 0.043 0.000 1.129 206 I CB -0.939 37.100 38.000 0.064 0.000 1.008 206 I HN 0.286 nan 8.210 nan 0.000 0.413 207 G N 2.830 111.722 108.800 0.153 0.000 2.361 207 G HA2 -0.297 3.676 3.960 0.021 0.000 0.294 207 G HA3 -0.297 3.676 3.960 0.021 0.000 0.294 207 G C 0.831 175.907 174.900 0.294 0.000 1.004 207 G CA 0.842 46.062 45.100 0.201 0.000 0.870 207 G HN 0.745 nan 8.290 nan 0.000 0.510 208 V N -2.474 117.542 119.914 0.171 0.000 3.608 208 V HA 0.561 4.694 4.120 0.021 0.000 0.269 208 V C 1.579 177.645 176.094 -0.046 0.000 1.245 208 V CA 0.706 62.997 62.300 -0.015 0.000 1.138 208 V CB -0.274 31.472 31.823 -0.128 0.000 0.841 208 V HN 0.939 nan 8.190 nan 0.000 0.451 209 G N 1.596 110.398 108.800 0.004 0.000 2.554 209 G HA2 0.448 4.420 3.960 0.021 0.000 0.238 209 G HA3 0.448 4.420 3.960 0.021 0.000 0.238 209 G C 0.082 174.976 174.900 -0.010 0.000 1.259 209 G CA 0.724 45.817 45.100 -0.012 0.000 0.843 209 G HN 0.774 nan 8.290 nan 0.000 0.582 210 T N -0.445 114.098 114.554 -0.019 0.000 2.916 210 T HA 0.556 4.919 4.350 0.021 0.000 0.292 210 T C -1.906 172.787 174.700 -0.012 0.000 1.055 210 T CA -1.660 60.432 62.100 -0.014 0.000 1.009 210 T CB 2.415 71.269 68.868 -0.023 0.000 1.118 210 T HN 0.155 nan 8.240 nan 0.000 0.497 211 P HA -0.174 nan 4.420 nan 0.000 0.219 211 P C 1.782 179.075 177.300 -0.011 0.000 1.158 211 P CA 1.980 65.075 63.100 -0.008 0.000 0.895 211 P CB -0.366 31.330 31.700 -0.006 0.000 0.792 212 G N -0.603 108.190 108.800 -0.013 0.000 2.418 212 G HA2 -0.230 3.743 3.960 0.021 0.000 0.217 212 G HA3 -0.230 3.743 3.960 0.021 0.000 0.217 212 G C 1.407 176.298 174.900 -0.016 0.000 1.158 212 G CA 0.575 45.667 45.100 -0.014 0.000 0.771 212 G HN 0.134 nan 8.290 nan 0.000 0.545 213 I N 0.789 121.348 120.570 -0.018 0.000 2.127 213 I HA -0.178 4.005 4.170 0.021 0.000 0.241 213 I C 2.649 178.753 176.117 -0.021 0.000 1.075 213 I CA 1.574 62.861 61.300 -0.021 0.000 1.334 213 I CB -1.125 36.860 38.000 -0.024 0.000 1.040 213 I HN 0.245 nan 8.210 nan 0.000 0.405 214 M N 1.191 120.780 119.600 -0.019 0.000 2.080 214 M HA -0.247 4.245 4.480 0.021 0.000 0.260 214 M C 2.273 178.561 176.300 -0.021 0.000 1.068 214 M CA 1.943 57.230 55.300 -0.020 0.000 1.109 214 M CB -0.602 31.988 32.600 -0.017 0.000 1.342 214 M HN 0.105 nan 8.290 nan 0.000 0.405 215 K N -0.369 120.020 120.400 -0.018 0.000 2.009 215 K HA -0.210 4.123 4.320 0.021 0.000 0.210 215 K C 1.631 178.220 176.600 -0.019 0.000 1.049 215 K CA 2.049 58.325 56.287 -0.017 0.000 0.929 215 K CB -0.363 32.129 32.500 -0.014 0.000 0.714 215 K HN 0.402 nan 8.250 nan 0.000 0.440 216 D N 0.661 121.050 120.400 -0.018 0.000 2.123 216 D HA -0.219 4.433 4.640 0.021 0.000 0.196 216 D C 1.877 178.164 176.300 -0.021 0.000 0.992 216 D CA 1.086 55.075 54.000 -0.018 0.000 0.833 216 D CB -0.175 40.615 40.800 -0.017 0.000 0.954 216 D HN 0.283 nan 8.370 nan 0.000 0.455 217 M N 0.660 120.246 119.600 -0.023 0.000 2.086 217 M HA -0.134 4.358 4.480 0.021 0.000 0.261 217 M C 2.119 178.400 176.300 -0.031 0.000 1.067 217 M CA 1.181 56.465 55.300 -0.027 0.000 1.116 217 M CB -0.523 32.059 32.600 -0.030 0.000 1.348 217 M HN 0.003 nan 8.290 nan 0.000 0.407 218 L N -0.713 120.492 121.223 -0.031 0.000 2.056 218 L HA -0.177 4.175 4.340 0.021 0.000 0.207 218 L C 2.666 179.515 176.870 -0.034 0.000 1.078 218 L CA 1.409 56.228 54.840 -0.035 0.000 0.749 218 L CB -0.936 41.104 42.059 -0.032 0.000 0.901 218 L HN 0.380 nan 8.230 nan 0.000 0.433 219 S N -0.132 115.551 115.700 -0.028 0.000 2.383 219 S HA -0.230 4.253 4.470 0.021 0.000 0.229 219 S C 2.075 176.658 174.600 -0.028 0.000 1.030 219 S CA 1.430 59.614 58.200 -0.026 0.000 1.002 219 S CB -0.058 63.129 63.200 -0.021 0.000 0.829 219 S HN 0.451 nan 8.310 nan 0.000 0.467 220 A N 0.477 123.281 122.820 -0.027 0.000 1.897 220 A HA 0.066 4.398 4.320 0.021 0.000 0.215 220 A C 2.331 179.895 177.584 -0.033 0.000 1.181 220 A CA 1.563 53.584 52.037 -0.026 0.000 0.620 220 A CB -0.882 18.105 19.000 -0.022 0.000 0.821 220 A HN 0.452 nan 8.150 nan 0.000 0.443 221 V N -0.055 119.835 119.914 -0.040 0.000 2.427 221 V HA -0.258 3.875 4.120 0.021 0.000 0.248 221 V C 2.513 178.565 176.094 -0.070 0.000 1.051 221 V CA 1.989 64.256 62.300 -0.054 0.000 1.048 221 V CB -0.725 31.064 31.823 -0.057 0.000 0.666 221 V HN 0.560 nan 8.190 nan 0.000 0.456 222 M N -0.563 119.000 119.600 -0.062 0.000 2.539 222 M HA -0.173 4.320 4.480 0.021 0.000 0.261 222 M C 2.124 178.388 176.300 -0.060 0.000 1.069 222 M CA 1.255 56.515 55.300 -0.067 0.000 1.081 222 M CB -0.229 32.341 32.600 -0.050 0.000 1.412 222 M HN 0.376 nan 8.290 nan 0.000 0.482 223 Q N -0.166 119.604 119.800 -0.049 0.000 2.212 223 Q HA -0.042 4.311 4.340 0.021 0.000 0.199 223 Q C 1.607 177.583 176.000 -0.040 0.000 0.950 223 Q CA 0.991 56.772 55.803 -0.037 0.000 0.863 223 Q CB 0.124 28.846 28.738 -0.026 0.000 0.944 223 Q HN 0.536 nan 8.270 nan 0.000 0.465 224 E N 0.068 120.236 120.200 -0.053 0.000 2.206 224 E HA 0.098 4.461 4.350 0.021 0.000 0.195 224 E C 0.430 176.965 176.600 -0.107 0.000 0.935 224 E CA 0.260 56.631 56.400 -0.048 0.000 0.875 224 E CB 0.647 30.330 29.700 -0.029 0.000 0.841 224 E HN -0.004 nan 8.360 nan 0.000 0.477 225 V N 5.002 124.798 119.914 -0.197 0.000 2.435 225 V HA 0.236 4.369 4.120 0.021 0.000 0.290 225 V C -2.249 173.646 176.094 -0.332 0.000 1.030 225 V CA -1.960 60.078 62.300 -0.438 0.000 0.881 225 V CB 1.509 33.039 31.823 -0.488 0.000 0.983 225 V HN 0.036 nan 8.190 nan 0.000 0.445 226 P HA 0.023 nan 4.420 nan 0.000 0.266 226 P C 0.770 177.975 177.300 -0.158 0.000 1.195 226 P CA -0.206 62.785 63.100 -0.180 0.000 0.768 226 P CB 1.142 32.775 31.700 -0.111 0.000 0.838 227 L N 4.216 125.383 121.223 -0.094 0.000 2.043 227 L HA -0.230 4.122 4.340 0.021 0.000 0.212 227 L C 2.420 179.255 176.870 -0.058 0.000 1.075 227 L CA 2.565 57.362 54.840 -0.071 0.000 0.752 227 L CB -1.526 40.507 42.059 -0.045 0.000 0.891 227 L HN 0.507 nan 8.230 nan 0.000 0.432 228 A N -0.956 121.841 122.820 -0.039 0.000 2.070 228 A HA 0.022 4.354 4.320 0.021 0.000 0.220 228 A C 2.153 179.724 177.584 -0.022 0.000 1.159 228 A CA 1.330 53.359 52.037 -0.014 0.000 0.656 228 A CB -0.903 18.105 19.000 0.013 0.000 0.800 228 A HN 0.535 nan 8.150 nan 0.000 0.453 229 A N -1.319 121.466 122.820 -0.057 0.000 2.302 229 A HA 0.520 4.853 4.320 0.021 0.000 0.219 229 A C 0.135 177.652 177.584 -0.112 0.000 1.243 229 A CA -0.015 51.977 52.037 -0.075 0.000 0.856 229 A CB -0.277 18.677 19.000 -0.076 0.000 0.893 229 A HN 0.294 nan 8.150 nan 0.000 0.491 230 L N -0.506 120.662 121.223 -0.093 0.000 2.334 230 L HA 0.788 5.141 4.340 0.021 0.000 0.276 230 L C 0.257 177.092 176.870 -0.058 0.000 1.014 230 L CA -0.123 54.668 54.840 -0.082 0.000 0.815 230 L CB 1.633 43.644 42.059 -0.080 0.000 1.268 230 L HN 0.178 nan 8.230 nan 0.000 0.428 231 A N 1.780 124.570 122.820 -0.050 0.000 2.479 231 A HA 0.915 5.248 4.320 0.021 0.000 0.296 231 A C -1.533 176.044 177.584 -0.011 0.000 1.121 231 A CA -0.688 51.334 52.037 -0.024 0.000 0.743 231 A CB 2.140 21.130 19.000 -0.017 0.000 1.323 231 A HN 0.489 nan 8.150 nan 0.000 0.415 232 V N 0.454 120.378 119.914 0.016 0.000 2.709 232 V HA 0.652 4.784 4.120 0.021 0.000 0.308 232 V C -1.572 174.580 176.094 0.097 0.000 1.062 232 V CA -0.414 61.902 62.300 0.027 0.000 0.901 232 V CB 1.911 33.735 31.823 0.001 0.000 1.003 232 V HN 1.123 nan 8.190 nan 0.000 0.425 233 H N 5.498 124.563 119.070 -0.008 0.000 2.866 233 H HA 0.613 5.181 4.556 0.021 0.000 0.287 233 H C -0.934 174.399 175.328 0.008 0.000 1.106 233 H CA -0.327 55.738 56.048 0.028 0.000 1.396 233 H CB 0.709 30.581 29.762 0.183 0.000 1.469 233 H HN 0.804 nan 8.280 nan 0.000 0.500 234 C N 5.161 124.300 119.300 -0.268 0.000 2.329 234 C HA 0.374 4.846 4.460 0.021 0.000 0.329 234 C C 0.031 174.813 174.990 -0.347 0.000 1.275 234 C CA -0.783 58.104 59.018 -0.219 0.000 1.726 234 C CB 0.292 27.978 27.740 -0.090 0.000 2.291 234 C HN 0.801 nan 8.230 nan 0.000 0.514 235 H N 1.108 120.070 119.070 -0.180 0.000 2.481 235 H HA 0.133 4.702 4.556 0.020 0.000 0.339 235 H C -0.154 175.138 175.328 -0.060 0.000 1.131 235 H CA 0.292 56.262 56.048 -0.130 0.000 1.301 235 H CB 1.555 31.268 29.762 -0.082 0.000 1.476 235 H HN 0.679 nan 8.280 nan 0.000 0.529 236 D N 1.145 121.576 120.400 0.051 0.000 2.395 236 D HA 0.022 4.674 4.640 0.021 0.000 0.226 236 D C 1.016 177.313 176.300 -0.004 0.000 1.146 236 D CA 0.037 54.050 54.000 0.023 0.000 0.830 236 D CB 0.258 41.055 40.800 -0.006 0.000 0.958 236 D HN 0.508 nan 8.370 nan 0.000 0.501 237 T N -0.419 114.118 114.554 -0.027 0.000 2.760 237 T HA -0.227 4.136 4.350 0.021 0.000 0.269 237 T C 0.767 175.189 174.700 -0.464 0.000 1.047 237 T CA 1.289 63.241 62.100 -0.247 0.000 1.139 237 T CB -0.230 68.443 68.868 -0.325 0.000 0.855 237 T HN 0.329 nan 8.240 nan 0.000 0.471 238 Y N -0.057 120.254 120.300 0.017 0.000 2.660 238 Y HA 0.471 5.034 4.550 0.021 0.000 0.254 238 Y C 1.601 177.504 175.900 0.006 0.000 1.176 238 Y CA -0.680 57.426 58.100 0.010 0.000 1.195 238 Y CB 0.206 38.670 38.460 0.007 0.000 1.190 238 Y HN 0.254 nan 8.280 nan 0.000 0.535 239 G N 0.372 109.220 108.800 0.079 0.000 2.179 239 G HA2 -0.290 3.683 3.960 0.021 0.000 0.257 239 G HA3 -0.290 3.683 3.960 0.021 0.000 0.257 239 G C 0.969 175.904 174.900 0.059 0.000 1.010 239 G CA 0.603 45.735 45.100 0.053 0.000 0.736 239 G HN 0.352 nan 8.290 nan 0.000 0.513 240 Q N -0.921 118.927 119.800 0.080 0.000 2.352 240 Q HA 0.425 4.777 4.340 0.021 0.000 0.212 240 Q C 2.734 178.753 176.000 0.032 0.000 0.888 240 Q CA 1.017 56.855 55.803 0.058 0.000 0.934 240 Q CB -0.189 28.593 28.738 0.073 0.000 1.093 240 Q HN 0.820 nan 8.270 nan 0.000 0.523 241 A N 1.831 124.665 122.820 0.024 0.000 1.882 241 A HA -0.251 4.082 4.320 0.021 0.000 0.220 241 A C 2.077 179.653 177.584 -0.014 0.000 1.253 241 A CA 1.990 54.021 52.037 -0.010 0.000 0.664 241 A CB -0.874 18.106 19.000 -0.033 0.000 0.838 241 A HN 0.334 nan 8.150 nan 0.000 0.460 242 L N -0.780 120.440 121.223 -0.005 0.000 2.093 242 L HA 0.015 4.368 4.340 0.021 0.000 0.208 242 L C 2.759 179.631 176.870 0.004 0.000 1.085 242 L CA 2.058 56.898 54.840 -0.000 0.000 0.755 242 L CB -0.837 41.227 42.059 0.009 0.000 0.904 242 L HN 0.413 nan 8.230 nan 0.000 0.435 243 A N -0.264 122.560 122.820 0.008 0.000 1.865 243 A HA -0.283 4.050 4.320 0.021 0.000 0.217 243 A C 2.100 179.686 177.584 0.003 0.000 1.191 243 A CA 2.278 54.320 52.037 0.008 0.000 0.623 243 A CB -1.023 17.984 19.000 0.012 0.000 0.826 243 A HN 0.670 nan 8.150 nan 0.000 0.444 244 N N -0.861 117.839 118.700 0.001 0.000 2.120 244 N HA -0.117 4.636 4.740 0.021 0.000 0.188 244 N C 1.650 177.155 175.510 -0.009 0.000 1.024 244 N CA 1.656 54.704 53.050 -0.004 0.000 0.852 244 N CB -0.307 38.177 38.487 -0.004 0.000 1.003 244 N HN 0.476 nan 8.380 nan 0.000 0.424 245 T N 1.737 116.285 114.554 -0.010 0.000 2.746 245 T HA -0.100 4.263 4.350 0.021 0.000 0.267 245 T C 1.852 176.547 174.700 -0.007 0.000 1.039 245 T CA 0.573 62.666 62.100 -0.011 0.000 1.142 245 T CB -0.231 68.629 68.868 -0.013 0.000 0.866 245 T HN 0.207 nan 8.240 nan 0.000 0.444 246 L N 0.283 121.504 121.223 -0.004 0.000 2.083 246 L HA -0.108 4.245 4.340 0.021 0.000 0.209 246 L C 2.488 179.355 176.870 -0.005 0.000 1.083 246 L CA 1.583 56.421 54.840 -0.002 0.000 0.752 246 L CB -0.364 41.697 42.059 0.002 0.000 0.899 246 L HN 0.312 nan 8.230 nan 0.000 0.433 247 M N 0.100 119.697 119.600 -0.006 0.000 2.080 247 M HA -0.171 4.322 4.480 0.021 0.000 0.260 247 M C 2.227 178.521 176.300 -0.011 0.000 1.068 247 M CA 2.240 57.536 55.300 -0.008 0.000 1.109 247 M CB -0.647 31.948 32.600 -0.009 0.000 1.342 247 M HN 0.246 nan 8.290 nan 0.000 0.405 248 A N 0.032 122.844 122.820 -0.012 0.000 1.877 248 A HA -0.131 4.201 4.320 0.021 0.000 0.216 248 A C 2.204 179.780 177.584 -0.013 0.000 1.186 248 A CA 1.924 53.952 52.037 -0.015 0.000 0.620 248 A CB -1.227 17.764 19.000 -0.015 0.000 0.822 248 A HN 0.596 nan 8.150 nan 0.000 0.443 249 L N -0.837 120.380 121.223 -0.010 0.000 2.081 249 L HA -0.293 4.059 4.340 0.021 0.000 0.212 249 L C 2.829 179.694 176.870 -0.009 0.000 1.080 249 L CA 1.746 56.581 54.840 -0.009 0.000 0.754 249 L CB -0.618 41.437 42.059 -0.007 0.000 0.893 249 L HN 0.505 nan 8.230 nan 0.000 0.433 250 Q N -1.086 118.709 119.800 -0.008 0.000 2.224 250 Q HA -0.120 4.233 4.340 0.021 0.000 0.203 250 Q C 2.084 178.078 176.000 -0.010 0.000 0.970 250 Q CA 0.963 56.761 55.803 -0.008 0.000 0.865 250 Q CB 0.035 28.768 28.738 -0.007 0.000 0.922 250 Q HN 0.443 nan 8.270 nan 0.000 0.445 251 M N -1.634 117.958 119.600 -0.012 0.000 2.558 251 M HA 0.101 4.594 4.480 0.021 0.000 0.255 251 M C 1.117 177.407 176.300 -0.016 0.000 1.113 251 M CA 1.012 56.303 55.300 -0.015 0.000 1.097 251 M CB 0.377 32.966 32.600 -0.019 0.000 1.426 251 M HN 0.417 nan 8.290 nan 0.000 0.488 252 G N -0.002 108.790 108.800 -0.014 0.000 2.184 252 G HA2 -0.163 3.809 3.960 0.021 0.000 0.206 252 G HA3 -0.163 3.809 3.960 0.021 0.000 0.206 252 G C 0.085 174.976 174.900 -0.015 0.000 0.995 252 G CA -0.136 44.956 45.100 -0.014 0.000 0.651 252 G HN 0.272 nan 8.290 nan 0.000 0.511 253 V N 2.099 122.003 119.914 -0.017 0.000 2.572 253 V HA 0.448 4.580 4.120 0.021 0.000 0.291 253 V C 1.466 177.554 176.094 -0.011 0.000 1.039 253 V CA 1.180 63.469 62.300 -0.019 0.000 1.055 253 V CB 1.505 33.316 31.823 -0.021 0.000 0.969 253 V HN 0.931 nan 8.190 nan 0.000 0.482 254 S N 2.577 118.272 115.700 -0.008 0.000 2.650 254 S HA 0.303 4.786 4.470 0.021 0.000 0.240 254 S C -0.168 174.433 174.600 0.001 0.000 1.007 254 S CA -0.130 58.070 58.200 0.000 0.000 0.984 254 S CB 0.789 63.994 63.200 0.009 0.000 0.910 254 S HN 0.763 nan 8.310 nan 0.000 0.509 255 V N 0.289 120.201 119.914 -0.004 0.000 2.686 255 V HA 0.882 5.015 4.120 0.021 0.000 0.306 255 V C -1.247 174.848 176.094 0.001 0.000 1.065 255 V CA -0.560 61.739 62.300 -0.002 0.000 0.894 255 V CB 1.713 33.535 31.823 -0.002 0.000 1.004 255 V HN 0.281 nan 8.190 nan 0.000 0.424 256 V N 5.202 125.120 119.914 0.006 0.000 2.971 256 V HA 0.700 4.833 4.120 0.021 0.000 0.309 256 V C -1.154 174.962 176.094 0.037 0.000 1.130 256 V CA -0.403 61.909 62.300 0.021 0.000 0.964 256 V CB 2.455 34.283 31.823 0.008 0.000 1.029 256 V HN 1.058 nan 8.190 nan 0.000 0.427 257 D N 3.334 123.786 120.400 0.086 0.000 2.294 257 D HA 0.815 5.468 4.640 0.021 0.000 0.250 257 D C -0.384 175.977 176.300 0.101 0.000 1.058 257 D CA 0.254 54.331 54.000 0.129 0.000 0.950 257 D CB 1.760 42.729 40.800 0.282 0.000 1.158 257 D HN 0.985 nan 8.370 nan 0.000 0.453 258 S N -1.028 114.715 115.700 0.072 0.000 2.597 258 S HA 0.518 5.001 4.470 0.021 0.000 0.274 258 S C -1.037 173.573 174.600 0.016 0.000 1.132 258 S CA -1.030 57.180 58.200 0.016 0.000 0.835 258 S CB 1.433 64.629 63.200 -0.005 0.000 1.092 258 S HN 0.230 nan 8.310 nan 0.000 0.457 259 S N 0.653 116.352 115.700 -0.001 0.000 2.578 259 S HA 0.677 5.159 4.470 0.021 0.000 0.301 259 S C 1.165 175.766 174.600 0.002 0.000 1.091 259 S CA -0.388 57.816 58.200 0.007 0.000 1.032 259 S CB 0.994 64.202 63.200 0.014 0.000 1.064 259 S HN 0.961 nan 8.310 nan 0.000 0.508 260 V N 3.445 123.363 119.914 0.008 0.000 2.301 260 V HA -0.163 3.969 4.120 0.021 0.000 0.220 260 V C 2.123 178.221 176.094 0.008 0.000 0.954 260 V CA 2.084 64.390 62.300 0.010 0.000 1.009 260 V CB -1.249 30.587 31.823 0.022 0.000 0.663 260 V HN 1.044 nan 8.190 nan 0.000 0.496 261 A N 0.374 123.201 122.820 0.011 0.000 2.728 261 A HA 0.467 4.799 4.320 0.021 0.000 0.258 261 A C 1.503 179.088 177.584 0.000 0.000 1.454 261 A CA 0.644 52.684 52.037 0.005 0.000 1.146 261 A CB -1.342 17.661 19.000 0.006 0.000 0.985 261 A HN 1.917 nan 8.150 nan 0.000 0.603 262 G N -0.448 108.351 108.800 -0.001 0.000 2.273 262 G HA2 -0.235 3.738 3.960 0.021 0.000 0.280 262 G HA3 -0.235 3.738 3.960 0.021 0.000 0.280 262 G C 0.079 174.985 174.900 0.011 0.000 1.047 262 G CA 0.378 45.477 45.100 -0.002 0.000 0.869 262 G HN 0.553 nan 8.290 nan 0.000 0.502 263 L N -0.227 121.006 121.223 0.016 0.000 2.439 263 L HA 0.577 4.930 4.340 0.021 0.000 0.269 263 L C 1.143 178.043 176.870 0.050 0.000 1.179 263 L CA 0.947 55.802 54.840 0.025 0.000 0.828 263 L CB 1.128 43.200 42.059 0.022 0.000 1.106 263 L HN 1.009 nan 8.230 nan 0.000 0.467 264 G N 1.315 110.149 108.800 0.056 0.000 2.402 264 G HA2 0.314 4.287 3.960 0.021 0.000 0.666 264 G HA3 0.314 4.287 3.960 0.021 0.000 0.666 264 G C -0.844 174.098 174.900 0.070 0.000 1.402 264 G CA -0.500 44.656 45.100 0.092 0.000 0.920 264 G HN 0.930 nan 8.290 nan 0.000 0.651 273 S N 1.125 116.788 115.700 -0.061 0.000 2.564 273 S HA 0.437 4.920 4.470 0.021 0.000 0.263 273 S C 1.016 175.613 174.600 -0.006 0.000 1.378 273 S CA 0.562 58.745 58.200 -0.029 0.000 0.996 273 S CB 0.602 63.786 63.200 -0.026 0.000 0.881 273 S HN 2.099 nan 8.310 nan 0.000 0.555 274 G N 0.743 109.575 108.800 0.054 0.000 2.560 274 G HA2 0.275 4.248 3.960 0.021 0.000 0.212 274 G HA3 0.275 4.248 3.960 0.021 0.000 0.212 274 G C -0.090 174.986 174.900 0.293 0.000 2.038 274 G CA -0.614 44.599 45.100 0.188 0.000 0.728 274 G HN 0.691 nan 8.290 nan 0.000 0.784 275 N N 0.793 119.569 118.700 0.126 0.000 2.503 275 N HA 0.187 4.940 4.740 0.021 0.000 0.267 275 N C -0.429 175.017 175.510 -0.107 0.000 1.214 275 N CA -0.434 52.515 53.050 -0.169 0.000 0.959 275 N CB 2.050 40.453 38.487 -0.139 0.000 1.142 275 N HN 0.231 nan 8.380 nan 0.000 0.455 276 L N 1.646 122.771 121.223 -0.162 0.000 2.534 276 L HA 0.150 4.502 4.340 0.021 0.000 0.271 276 L C 0.207 177.046 176.870 -0.052 0.000 1.178 276 L CA -0.297 54.491 54.840 -0.088 0.000 0.907 276 L CB -0.283 41.719 42.059 -0.095 0.000 1.164 276 L HN 0.563 nan 8.230 nan 0.000 0.482 277 A N 4.116 126.918 122.820 -0.030 0.000 2.522 277 A HA 0.217 4.550 4.320 0.021 0.000 0.256 277 A C 1.363 178.941 177.584 -0.010 0.000 1.086 277 A CA 0.543 52.570 52.037 -0.017 0.000 0.763 277 A CB -0.368 18.623 19.000 -0.015 0.000 1.024 277 A HN 0.980 nan 8.150 nan 0.000 0.502 278 T N 2.636 117.186 114.554 -0.007 0.000 2.699 278 T HA -0.186 4.176 4.350 0.021 0.000 0.268 278 T C 1.616 176.321 174.700 0.007 0.000 1.036 278 T CA 2.340 64.438 62.100 -0.003 0.000 1.147 278 T CB -0.258 68.606 68.868 -0.007 0.000 0.862 278 T HN 0.841 nan 8.240 nan 0.000 0.446 279 E N 1.239 121.445 120.200 0.010 0.000 2.058 279 E HA -0.144 4.219 4.350 0.021 0.000 0.194 279 E C 2.089 178.719 176.600 0.051 0.000 0.997 279 E CA 1.446 57.861 56.400 0.026 0.000 0.801 279 E CB -0.294 29.415 29.700 0.014 0.000 0.746 279 E HN 0.444 nan 8.360 nan 0.000 0.450 280 D N -0.044 120.372 120.400 0.027 0.000 2.144 280 D HA -0.135 4.518 4.640 0.021 0.000 0.199 280 D C 1.814 178.164 176.300 0.083 0.000 0.984 280 D CA 0.531 54.555 54.000 0.039 0.000 0.834 280 D CB -0.236 40.563 40.800 -0.001 0.000 0.955 280 D HN 0.074 nan 8.370 nan 0.000 0.465 281 L N 0.886 122.137 121.223 0.046 0.000 2.027 281 L HA -0.122 4.230 4.340 0.021 0.000 0.206 281 L C 2.283 179.177 176.870 0.040 0.000 1.074 281 L CA 1.367 56.228 54.840 0.035 0.000 0.745 281 L CB -0.710 41.353 42.059 0.007 0.000 0.898 281 L HN 0.096 nan 8.230 nan 0.000 0.433 282 V N -2.389 117.547 119.914 0.037 0.000 2.490 282 V HA -0.285 3.848 4.120 0.021 0.000 0.250 282 V C 2.403 178.519 176.094 0.037 0.000 1.061 282 V CA 1.801 64.111 62.300 0.017 0.000 1.064 282 V CB -1.753 30.074 31.823 0.005 0.000 0.670 282 V HN 0.588 nan 8.190 nan 0.000 0.461 283 Y N 0.833 121.120 120.300 -0.021 0.000 2.128 283 Y HA -0.239 4.324 4.550 0.021 0.000 0.284 283 Y C 2.677 178.569 175.900 -0.013 0.000 1.154 283 Y CA 2.769 60.860 58.100 -0.015 0.000 1.149 283 Y CB -0.180 38.273 38.460 -0.012 0.000 0.976 283 Y HN 0.271 nan 8.280 nan 0.000 0.505 284 M N -0.557 119.097 119.600 0.090 0.000 2.086 284 M HA -0.211 4.281 4.480 0.021 0.000 0.261 284 M C 1.981 178.243 176.300 -0.064 0.000 1.067 284 M CA 1.915 57.223 55.300 0.013 0.000 1.116 284 M CB -0.353 32.284 32.600 0.062 0.000 1.348 284 M HN 0.412 nan 8.290 nan 0.000 0.407 285 L N -0.006 121.191 121.223 -0.043 0.000 2.079 285 L HA -0.237 4.116 4.340 0.021 0.000 0.210 285 L C 2.284 179.106 176.870 -0.080 0.000 1.081 285 L CA 1.563 56.371 54.840 -0.053 0.000 0.752 285 L CB -0.811 41.220 42.059 -0.047 0.000 0.896 285 L HN 0.422 nan 8.230 nan 0.000 0.433 286 E N -0.095 120.034 120.200 -0.119 0.000 2.046 286 E HA -0.139 4.223 4.350 0.021 0.000 0.190 286 E C 2.244 178.749 176.600 -0.157 0.000 0.982 286 E CA 0.964 57.285 56.400 -0.132 0.000 0.800 286 E CB -0.277 29.330 29.700 -0.155 0.000 0.756 286 E HN 0.538 nan 8.360 nan 0.000 0.449 287 G N 0.990 109.645 108.800 -0.241 0.000 2.448 287 G HA2 -0.212 3.761 3.960 0.021 0.000 0.219 287 G HA3 -0.212 3.761 3.960 0.021 0.000 0.219 287 G C 1.383 176.217 174.900 -0.110 0.000 1.127 287 G CA 0.261 45.236 45.100 -0.207 0.000 0.766 287 G HN 0.091 nan 8.290 nan 0.000 0.552 288 L N 0.728 121.898 121.223 -0.088 0.000 2.552 288 L HA 0.280 4.632 4.340 0.021 0.000 0.227 288 L C 2.159 179.007 176.870 -0.036 0.000 1.146 288 L CA 0.830 55.640 54.840 -0.050 0.000 0.858 288 L CB -0.485 41.552 42.059 -0.037 0.000 0.969 288 L HN 0.412 nan 8.230 nan 0.000 0.451 289 G N -0.272 108.503 108.800 -0.042 0.000 2.155 289 G HA2 -0.300 3.673 3.960 0.021 0.000 0.257 289 G HA3 -0.300 3.673 3.960 0.021 0.000 0.257 289 G C 0.508 175.408 174.900 -0.001 0.000 0.983 289 G CA 0.386 45.473 45.100 -0.021 0.000 0.676 289 G HN 0.340 nan 8.290 nan 0.000 0.528 290 I N 0.831 121.398 120.570 -0.006 0.000 2.365 290 I HA 0.302 4.485 4.170 0.021 0.000 0.291 290 I C 0.897 177.030 176.117 0.027 0.000 1.004 290 I CA -1.077 60.232 61.300 0.015 0.000 1.311 290 I CB 0.933 38.931 38.000 -0.004 0.000 1.401 290 I HN 0.300 nan 8.210 nan 0.000 0.491 291 H N 4.654 123.713 119.070 -0.019 0.000 2.803 291 H HA 0.131 4.700 4.556 0.021 0.000 0.330 291 H C 0.708 176.027 175.328 -0.015 0.000 1.057 291 H CA 0.394 56.432 56.048 -0.017 0.000 1.458 291 H CB 1.079 30.834 29.762 -0.012 0.000 1.470 291 H HN 0.711 nan 8.280 nan 0.000 0.560 292 T N 0.215 114.320 114.554 -0.748 0.000 2.980 292 T HA 0.221 4.583 4.350 0.021 0.000 0.252 292 T C 1.628 175.937 174.700 -0.650 0.000 0.962 292 T CA 0.340 62.096 62.100 -0.573 0.000 0.932 292 T CB -0.206 68.513 68.868 -0.247 0.000 1.188 292 T HN 1.000 nan 8.240 nan 0.000 0.500 293 G N 1.274 109.690 108.800 -0.640 0.000 2.162 293 G HA2 -0.222 3.750 3.960 0.021 0.000 0.260 293 G HA3 -0.222 3.750 3.960 0.021 0.000 0.260 293 G C 0.059 174.909 174.900 -0.083 0.000 0.976 293 G CA 0.203 45.200 45.100 -0.172 0.000 0.655 293 G HN 0.839 nan 8.290 nan 0.000 0.533 294 V N 0.787 120.634 119.914 -0.111 0.000 2.716 294 V HA 0.522 4.654 4.120 0.021 0.000 0.304 294 V C 0.457 176.528 176.094 -0.039 0.000 1.053 294 V CA -1.043 61.217 62.300 -0.068 0.000 0.984 294 V CB 1.861 33.640 31.823 -0.073 0.000 1.021 294 V HN 0.334 nan 8.190 nan 0.000 0.467 295 N N 2.533 121.217 118.700 -0.026 0.000 2.462 295 N HA 0.126 4.879 4.740 0.021 0.000 0.242 295 N C 0.623 176.129 175.510 -0.006 0.000 1.010 295 N CA -0.430 52.614 53.050 -0.010 0.000 0.939 295 N CB 1.369 39.854 38.487 -0.004 0.000 1.127 295 N HN 0.666 nan 8.380 nan 0.000 0.509 296 L N 4.712 125.937 121.223 0.004 0.000 2.013 296 L HA -0.195 4.158 4.340 0.021 0.000 0.212 296 L C 2.308 179.190 176.870 0.020 0.000 1.073 296 L CA 1.985 56.837 54.840 0.019 0.000 0.753 296 L CB -0.676 41.409 42.059 0.043 0.000 0.890 296 L HN 0.702 nan 8.230 nan 0.000 0.432 297 Q N -0.663 119.149 119.800 0.020 0.000 2.061 297 Q HA -0.261 4.092 4.340 0.021 0.000 0.204 297 Q C 2.213 178.221 176.000 0.013 0.000 0.984 297 Q CA 2.097 57.911 55.803 0.019 0.000 0.846 297 Q CB -0.066 28.683 28.738 0.018 0.000 0.902 297 Q HN 0.552 nan 8.270 nan 0.000 0.421 298 K N 0.292 120.695 120.400 0.005 0.000 2.097 298 K HA -0.108 4.225 4.320 0.021 0.000 0.205 298 K C 2.195 178.791 176.600 -0.007 0.000 1.050 298 K CA 0.862 57.147 56.287 -0.003 0.000 0.938 298 K CB -0.178 32.315 32.500 -0.012 0.000 0.718 298 K HN 0.320 nan 8.250 nan 0.000 0.442 299 L N 1.276 122.495 121.223 -0.006 0.000 2.046 299 L HA -0.186 4.167 4.340 0.021 0.000 0.208 299 L C 2.158 179.034 176.870 0.010 0.000 1.077 299 L CA 1.153 55.990 54.840 -0.005 0.000 0.747 299 L CB -0.143 41.912 42.059 -0.006 0.000 0.896 299 L HN 0.200 nan 8.230 nan 0.000 0.432 300 L N -0.350 120.883 121.223 0.016 0.000 2.083 300 L HA -0.250 4.102 4.340 0.021 0.000 0.209 300 L C 2.431 179.322 176.870 0.034 0.000 1.083 300 L CA 1.399 56.253 54.840 0.022 0.000 0.752 300 L CB -0.402 41.669 42.059 0.020 0.000 0.899 300 L HN 0.300 nan 8.230 nan 0.000 0.433 301 E N -0.107 120.113 120.200 0.032 0.000 2.110 301 E HA -0.209 4.154 4.350 0.021 0.000 0.193 301 E C 2.305 178.952 176.600 0.079 0.000 0.988 301 E CA 1.113 57.542 56.400 0.048 0.000 0.804 301 E CB -0.167 29.549 29.700 0.027 0.000 0.745 301 E HN 0.500 nan 8.360 nan 0.000 0.458 302 A N 0.916 123.766 122.820 0.051 0.000 1.933 302 A HA -0.102 4.231 4.320 0.021 0.000 0.218 302 A C 2.388 180.052 177.584 0.132 0.000 1.175 302 A CA 1.698 53.778 52.037 0.072 0.000 0.628 302 A CB -1.050 17.960 19.000 0.017 0.000 0.814 302 A HN 0.370 nan 8.150 nan 0.000 0.444 303 G N -0.096 108.752 108.800 0.080 0.000 2.402 303 G HA2 -0.282 3.691 3.960 0.021 0.000 0.216 303 G HA3 -0.282 3.691 3.960 0.021 0.000 0.216 303 G C 1.467 176.408 174.900 0.069 0.000 1.162 303 G CA 1.244 46.383 45.100 0.065 0.000 0.777 303 G HN 0.639 nan 8.290 nan 0.000 0.539 304 N N -0.271 118.474 118.700 0.076 0.000 2.188 304 N HA -0.106 4.646 4.740 0.021 0.000 0.184 304 N C 1.790 177.347 175.510 0.078 0.000 1.018 304 N CA 1.036 54.122 53.050 0.060 0.000 0.858 304 N CB -0.332 38.190 38.487 0.059 0.000 0.989 304 N HN 0.253 nan 8.380 nan 0.000 0.426 305 F N 0.852 120.800 119.950 -0.003 0.000 2.026 305 F HA -0.151 4.388 4.527 0.019 0.000 0.296 305 F C 2.069 177.867 175.800 -0.003 0.000 1.133 305 F CA 1.411 59.410 58.000 -0.002 0.000 1.188 305 F CB -0.873 38.127 39.000 -0.001 0.000 0.968 305 F HN 0.136 nan 8.300 nan 0.000 0.476 306 I N 0.115 120.661 120.570 -0.039 0.000 2.454 306 I HA -0.254 3.929 4.170 0.021 0.000 0.254 306 I C 2.134 178.163 176.117 -0.146 0.000 1.156 306 I CA 1.214 62.426 61.300 -0.147 0.000 1.433 306 I CB -0.950 37.081 38.000 0.052 0.000 1.082 306 I HN 0.363 nan 8.210 nan 0.000 0.432 307 C N 0.068 119.317 119.300 -0.086 0.000 2.448 307 C HA -0.058 4.415 4.460 0.021 0.000 0.280 307 C C 2.565 177.497 174.990 -0.097 0.000 1.398 307 C CA 0.541 59.517 59.018 -0.069 0.000 1.774 307 C CB -1.059 26.662 27.740 -0.033 0.000 1.888 307 C HN 0.558 nan 8.230 nan 0.000 0.519 308 Q N 0.563 120.275 119.800 -0.146 0.000 2.089 308 Q HA 0.013 4.366 4.340 0.021 0.000 0.195 308 Q C 2.575 178.469 176.000 -0.177 0.000 0.963 308 Q CA 1.372 57.090 55.803 -0.142 0.000 0.834 308 Q CB -0.315 28.338 28.738 -0.140 0.000 0.906 308 Q HN 0.661 nan 8.270 nan 0.000 0.452 309 A N 1.205 123.852 122.820 -0.289 0.000 1.865 309 A HA -0.169 4.163 4.320 0.021 0.000 0.217 309 A C 1.909 179.401 177.584 -0.154 0.000 1.191 309 A CA 1.184 53.064 52.037 -0.262 0.000 0.623 309 A CB -0.585 18.178 19.000 -0.394 0.000 0.826 309 A HN 0.289 nan 8.150 nan 0.000 0.444 310 L N 0.531 121.672 121.223 -0.138 0.000 2.622 310 L HA 0.039 4.392 4.340 0.021 0.000 0.233 310 L C 0.969 177.799 176.870 -0.066 0.000 1.156 310 L CA 1.012 55.802 54.840 -0.083 0.000 0.866 310 L CB -1.703 40.316 42.059 -0.065 0.000 0.980 310 L HN 0.667 nan 8.230 nan 0.000 0.448 311 N N 0.344 118.997 118.700 -0.077 0.000 2.710 311 N HA -0.277 4.475 4.740 0.021 0.000 0.249 311 N C -0.371 175.113 175.510 -0.044 0.000 1.059 311 N CA 0.625 53.640 53.050 -0.058 0.000 0.720 311 N CB -0.261 38.197 38.487 -0.048 0.000 0.983 311 N HN 0.508 nan 8.380 nan 0.000 0.544 312 R N -0.394 120.080 120.500 -0.044 0.000 2.807 312 R HA 0.524 4.877 4.340 0.021 0.000 0.276 312 R C -0.968 175.314 176.300 -0.030 0.000 0.979 312 R CA -0.941 55.140 56.100 -0.032 0.000 0.928 312 R CB 0.829 31.112 30.300 -0.027 0.000 1.191 312 R HN -0.034 nan 8.270 nan 0.000 0.471 313 K N 0.687 121.073 120.400 -0.023 0.000 2.185 313 K HA 0.186 4.519 4.320 0.021 0.000 0.271 313 K C -0.052 176.537 176.600 -0.018 0.000 1.013 313 K CA -0.531 55.744 56.287 -0.021 0.000 0.943 313 K CB 1.292 33.781 32.500 -0.019 0.000 0.998 313 K HN 0.651 nan 8.250 nan 0.000 0.468 314 T N 0.234 114.779 114.554 -0.016 0.000 2.926 314 T HA 0.013 4.375 4.350 0.021 0.000 0.307 314 T C 0.655 175.345 174.700 -0.016 0.000 1.059 314 T CA -0.183 61.909 62.100 -0.013 0.000 1.122 314 T CB 0.426 69.288 68.868 -0.010 0.000 0.972 314 T HN 0.501 nan 8.240 nan 0.000 0.545 315 S N 2.493 118.185 115.700 -0.014 0.000 2.557 315 S HA 0.189 4.672 4.470 0.021 0.000 0.223 315 S C 0.638 175.226 174.600 -0.021 0.000 0.969 315 S CA -0.417 57.772 58.200 -0.017 0.000 0.927 315 S CB 0.240 63.432 63.200 -0.014 0.000 0.806 315 S HN 0.733 nan 8.310 nan 0.000 0.489 316 S N 1.871 117.558 115.700 -0.022 0.000 2.528 316 S HA 0.211 4.694 4.470 0.021 0.000 0.277 316 S C 1.195 175.769 174.600 -0.043 0.000 1.297 316 S CA -0.522 57.660 58.200 -0.028 0.000 1.052 316 S CB 0.424 63.611 63.200 -0.022 0.000 0.917 316 S HN 0.074 nan 8.310 nan 0.000 0.492 317 K N 3.847 124.212 120.400 -0.059 0.000 2.103 317 K HA -0.003 4.330 4.320 0.021 0.000 0.204 317 K C 2.040 178.574 176.600 -0.111 0.000 1.052 317 K CA 0.855 57.094 56.287 -0.079 0.000 0.945 317 K CB -0.765 31.681 32.500 -0.089 0.000 0.722 317 K HN 0.546 nan 8.250 nan 0.000 0.443 318 V N 1.886 121.720 119.914 -0.132 0.000 2.295 318 V HA -0.261 3.872 4.120 0.021 0.000 0.246 318 V C 2.501 178.543 176.094 -0.087 0.000 1.049 318 V CA 2.033 64.237 62.300 -0.160 0.000 1.024 318 V CB -0.847 30.897 31.823 -0.132 0.000 0.648 318 V HN 0.276 nan 8.190 nan 0.000 0.447 319 A N -0.602 122.187 122.820 -0.052 0.000 1.892 319 A HA -0.331 4.002 4.320 0.021 0.000 0.218 319 A C 2.164 179.729 177.584 -0.032 0.000 1.188 319 A CA 2.240 54.260 52.037 -0.029 0.000 0.631 319 A CB -0.566 18.424 19.000 -0.017 0.000 0.822 319 A HN 0.664 nan 8.150 nan 0.000 0.447 320 Q N -0.869 118.907 119.800 -0.040 0.000 2.124 320 Q HA -0.079 4.274 4.340 0.021 0.000 0.202 320 Q C 2.257 178.233 176.000 -0.040 0.000 0.977 320 Q CA 1.361 57.143 55.803 -0.036 0.000 0.850 320 Q CB -0.355 28.360 28.738 -0.038 0.000 0.901 320 Q HN 0.690 nan 8.270 nan 0.000 0.429 321 A N 0.203 122.989 122.820 -0.058 0.000 2.119 321 A HA -0.041 4.291 4.320 0.021 0.000 0.216 321 A C 1.923 179.482 177.584 -0.042 0.000 1.152 321 A CA 1.051 53.053 52.037 -0.059 0.000 0.708 321 A CB -0.115 18.827 19.000 -0.096 0.000 0.805 321 A HN 0.227 nan 8.150 nan 0.000 0.460 322 T N -1.900 112.633 114.554 -0.035 0.000 3.054 322 T HA 0.260 4.623 4.350 0.021 0.000 0.259 322 T C 0.342 175.037 174.700 -0.008 0.000 1.092 322 T CA 0.975 63.066 62.100 -0.016 0.000 1.121 322 T CB -0.495 68.368 68.868 -0.008 0.000 0.912 322 T HN 0.721 nan 8.240 nan 0.000 0.489 323 C N 0.000 119.293 119.300 -0.011 0.000 2.653 323 C HA 0.000 4.473 4.460 0.021 0.000 0.325 323 C CA 0.000 59.014 59.018 -0.006 0.000 1.963 323 C CB 0.000 27.740 27.740 0.000 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568