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 3mp5_1_D DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPMDGLQNE 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 SSVAGLGGCP YAXXASGNLA 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 0.000 174.700 174.700 -0.001 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 4.902 126.125 121.223 0.000 0.000 2.584 29 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 29 L C -1.353 175.520 176.870 0.005 0.000 1.195 29 L CA -1.223 53.618 54.840 0.002 0.000 0.920 29 L CB 0.158 42.218 42.059 0.001 0.000 1.173 29 L HN 0.551 nan 8.230 nan 0.000 0.489 30 P HA 0.056 nan 4.420 nan 0.000 0.269 30 P C -0.300 177.011 177.300 0.018 0.000 1.215 30 P CA -0.422 62.686 63.100 0.013 0.000 0.780 30 P CB 1.057 32.767 31.700 0.015 0.000 0.898 31 K N 0.860 121.272 120.400 0.021 0.000 2.155 31 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 31 K C 1.078 177.712 176.600 0.056 0.000 1.052 31 K CA 1.253 57.556 56.287 0.027 0.000 0.948 31 K CB -0.107 32.401 32.500 0.014 0.000 0.728 31 K HN 0.567 nan 8.250 nan 0.000 0.448 32 R N -0.892 119.646 120.500 0.063 0.000 2.673 32 R HA 0.596 4.935 4.340 -0.000 0.000 0.281 32 R C -1.331 175.016 176.300 0.078 0.000 0.991 32 R CA -0.852 55.316 56.100 0.113 0.000 0.896 32 R CB 1.608 32.004 30.300 0.160 0.000 1.201 32 R HN -0.265 nan 8.270 nan 0.000 0.457 33 V N 2.182 122.136 119.914 0.066 0.000 2.487 33 V HA 0.337 4.457 4.120 -0.000 0.000 0.298 33 V C -0.231 175.879 176.094 0.027 0.000 1.028 33 V CA -0.841 61.479 62.300 0.034 0.000 0.860 33 V CB 1.855 33.685 31.823 0.012 0.000 0.991 33 V HN 0.674 nan 8.190 nan 0.000 0.427 34 K N 5.631 126.049 120.400 0.031 0.000 2.250 34 K HA 0.454 4.774 4.320 -0.000 0.000 0.280 34 K C -0.610 175.993 176.600 0.006 0.000 1.098 34 K CA -0.324 55.978 56.287 0.025 0.000 0.916 34 K CB 0.366 32.891 32.500 0.041 0.000 1.209 34 K HN 0.605 nan 8.250 nan 0.000 0.461 35 I N 4.236 124.798 120.570 -0.012 0.000 2.441 35 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 35 I C -0.066 176.037 176.117 -0.023 0.000 1.049 35 I CA -0.656 60.632 61.300 -0.020 0.000 1.381 35 I CB 1.457 39.439 38.000 -0.030 0.000 1.409 35 I HN 0.176 nan 8.210 nan 0.000 0.523 36 V N 5.924 125.824 119.914 -0.024 0.000 2.311 36 V HA 0.152 4.272 4.120 -0.000 0.000 0.275 36 V C 0.120 176.189 176.094 -0.042 0.000 1.022 36 V CA -0.645 61.640 62.300 -0.025 0.000 0.830 36 V CB 1.153 32.971 31.823 -0.008 0.000 1.012 36 V HN 0.637 nan 8.190 nan 0.000 0.452 37 E N 4.210 124.387 120.200 -0.038 0.000 2.217 37 E HA 0.198 4.548 4.350 -0.000 0.000 0.279 37 E C 0.499 177.084 176.600 -0.026 0.000 1.068 37 E CA -0.074 56.306 56.400 -0.034 0.000 0.882 37 E CB 1.343 31.028 29.700 -0.026 0.000 1.039 37 E HN 0.551 nan 8.360 nan 0.000 0.418 38 V N 2.385 122.274 119.914 -0.042 0.000 3.427 38 V HA 0.416 4.536 4.120 -0.000 0.000 0.305 38 V C 1.422 177.511 176.094 -0.007 0.000 1.412 38 V CA 0.551 62.833 62.300 -0.030 0.000 1.086 38 V CB 0.303 32.080 31.823 -0.077 0.000 0.964 38 V HN 0.590 nan 8.190 nan 0.000 0.439 39 G N 2.406 111.205 108.800 -0.003 0.000 2.476 39 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.218 39 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.218 39 G C 0.209 175.119 174.900 0.017 0.000 1.164 39 G CA 1.563 46.667 45.100 0.007 0.000 0.768 39 G HN 0.635 nan 8.290 nan 0.000 0.560 40 P HA -0.026 nan 4.420 nan 0.000 0.223 40 P C 1.645 178.962 177.300 0.029 0.000 1.151 40 P CA 0.971 64.092 63.100 0.035 0.000 0.787 40 P CB 0.142 31.874 31.700 0.054 0.000 0.788 41 M N 0.375 119.993 119.600 0.029 0.000 2.697 41 M HA 0.062 4.542 4.480 -0.000 0.000 0.221 41 M C 1.592 177.902 176.300 0.016 0.000 1.309 41 M CA 1.511 56.826 55.300 0.026 0.000 1.296 41 M CB -1.364 31.257 32.600 0.035 0.000 1.101 41 M HN -0.275 nan 8.290 nan 0.000 0.516 42 D N -0.283 120.127 120.400 0.017 0.000 2.144 42 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 42 D C 1.765 178.083 176.300 0.030 0.000 0.984 42 D CA 1.632 55.651 54.000 0.031 0.000 0.834 42 D CB -0.182 40.659 40.800 0.070 0.000 0.955 42 D HN 0.567 nan 8.370 nan 0.000 0.465 43 G N 0.438 109.249 108.800 0.018 0.000 2.524 43 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.215 43 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.215 43 G C 1.388 176.286 174.900 -0.003 0.000 1.239 43 G CA 0.428 45.531 45.100 0.006 0.000 0.798 43 G HN 0.186 nan 8.290 nan 0.000 0.557 44 L N 1.069 122.291 121.223 -0.002 0.000 2.042 44 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 44 L C 2.810 179.675 176.870 -0.008 0.000 1.076 44 L CA 1.925 56.760 54.840 -0.010 0.000 0.749 44 L CB -1.510 40.545 42.059 -0.007 0.000 0.893 44 L HN 0.470 nan 8.230 nan 0.000 0.432 45 Q N 0.451 120.251 119.800 -0.000 0.000 2.197 45 Q HA -0.239 4.101 4.340 -0.000 0.000 0.207 45 Q C 1.135 177.133 176.000 -0.004 0.000 0.984 45 Q CA 2.107 57.912 55.803 0.003 0.000 0.869 45 Q CB -0.019 28.723 28.738 0.007 0.000 0.906 45 Q HN 0.587 nan 8.270 nan 0.000 0.426 46 N N 0.005 118.700 118.700 -0.007 0.000 2.235 46 N HA 0.053 4.793 4.740 -0.000 0.000 0.209 46 N C -0.889 174.603 175.510 -0.029 0.000 1.122 46 N CA -0.313 52.726 53.050 -0.018 0.000 0.845 46 N CB 0.602 39.080 38.487 -0.016 0.000 1.004 46 N HN 0.104 nan 8.380 nan 0.000 0.499 47 E N 0.715 120.899 120.200 -0.027 0.000 2.277 47 E HA 0.137 4.486 4.350 -0.000 0.000 0.274 47 E C 0.563 177.143 176.600 -0.034 0.000 1.022 47 E CA -0.080 56.300 56.400 -0.034 0.000 0.853 47 E CB 1.203 30.881 29.700 -0.036 0.000 1.086 47 E HN 0.128 nan 8.360 nan 0.000 0.397 48 K N 1.009 121.387 120.400 -0.037 0.000 2.147 48 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 48 K C 0.551 177.131 176.600 -0.032 0.000 1.049 48 K CA 0.861 57.127 56.287 -0.035 0.000 0.936 48 K CB 0.113 32.591 32.500 -0.036 0.000 0.722 48 K HN 0.308 nan 8.250 nan 0.000 0.446 49 N N 0.714 119.392 118.700 -0.036 0.000 2.432 49 N HA 0.339 5.079 4.740 -0.000 0.000 0.292 49 N C -0.501 174.987 175.510 -0.037 0.000 1.193 49 N CA -0.600 52.428 53.050 -0.037 0.000 0.878 49 N CB 1.696 40.157 38.487 -0.044 0.000 1.252 49 N HN 0.012 nan 8.380 nan 0.000 0.520 50 I N -1.641 118.908 120.570 -0.035 0.000 2.441 50 I HA 0.597 4.767 4.170 -0.000 0.000 0.295 50 I C 0.159 176.252 176.117 -0.040 0.000 0.994 50 I CA -1.046 60.234 61.300 -0.033 0.000 1.144 50 I CB 1.592 39.577 38.000 -0.026 0.000 1.314 50 I HN 0.113 nan 8.210 nan 0.000 0.445 51 V N 1.942 121.832 119.914 -0.041 0.000 2.850 51 V HA 0.674 4.794 4.120 -0.000 0.000 0.315 51 V C 0.589 176.666 176.094 -0.029 0.000 1.064 51 V CA -0.504 61.770 62.300 -0.044 0.000 0.979 51 V CB 1.234 33.023 31.823 -0.055 0.000 1.039 51 V HN 0.993 nan 8.190 nan 0.000 0.452 52 S N 1.256 116.942 115.700 -0.022 0.000 2.593 52 S HA 0.154 4.623 4.470 -0.000 0.000 0.269 52 S C 1.095 175.693 174.600 -0.003 0.000 1.334 52 S CA 0.388 58.580 58.200 -0.013 0.000 1.015 52 S CB 0.781 63.978 63.200 -0.004 0.000 0.912 52 S HN 0.892 nan 8.310 nan 0.000 0.541 53 T N 3.077 117.625 114.554 -0.011 0.000 2.665 53 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 53 T C -0.709 174.000 174.700 0.015 0.000 1.035 53 T CA 1.758 63.852 62.100 -0.010 0.000 1.151 53 T CB -1.414 67.438 68.868 -0.027 0.000 0.862 53 T HN 0.706 nan 8.240 nan 0.000 0.438 54 P HA 0.018 nan 4.420 nan 0.000 0.218 54 P C 1.600 178.960 177.300 0.099 0.000 1.149 54 P CA 0.761 63.889 63.100 0.046 0.000 0.817 54 P CB -0.214 31.510 31.700 0.040 0.000 0.785 55 V N 0.970 120.956 119.914 0.119 0.000 2.358 55 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 55 V C 2.677 178.908 176.094 0.228 0.000 1.047 55 V CA 1.811 64.246 62.300 0.224 0.000 1.035 55 V CB -1.050 30.817 31.823 0.073 0.000 0.658 55 V HN 0.127 nan 8.190 nan 0.000 0.452 56 K N -0.087 120.377 120.400 0.108 0.000 2.002 56 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 56 K C 2.081 178.733 176.600 0.086 0.000 1.048 56 K CA 1.736 58.073 56.287 0.084 0.000 0.930 56 K CB -0.362 32.157 32.500 0.032 0.000 0.714 56 K HN 0.375 nan 8.250 nan 0.000 0.438 57 I N 1.263 121.867 120.570 0.056 0.000 2.264 57 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 57 I C 2.577 178.709 176.117 0.024 0.000 1.111 57 I CA 1.273 62.589 61.300 0.027 0.000 1.382 57 I CB -0.213 37.793 38.000 0.009 0.000 1.060 57 I HN 0.196 nan 8.210 nan 0.000 0.418 58 K N 0.954 121.377 120.400 0.039 0.000 2.103 58 K HA -0.201 4.118 4.320 -0.000 0.000 0.204 58 K C 2.182 178.733 176.600 -0.081 0.000 1.052 58 K CA 1.031 57.274 56.287 -0.073 0.000 0.945 58 K CB -0.042 32.334 32.500 -0.207 0.000 0.722 58 K HN 0.100 nan 8.250 nan 0.000 0.443 59 L N 1.691 122.996 121.223 0.136 0.000 1.989 59 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 59 L C 1.883 178.792 176.870 0.064 0.000 1.071 59 L CA 1.695 56.646 54.840 0.185 0.000 0.749 59 L CB -0.421 41.795 42.059 0.262 0.000 0.890 59 L HN 0.239 nan 8.230 nan 0.000 0.431 60 I N -0.284 120.320 120.570 0.057 0.000 2.163 60 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 60 I C 2.127 178.242 176.117 -0.003 0.000 1.085 60 I CA 1.532 62.859 61.300 0.045 0.000 1.347 60 I CB -0.620 37.409 38.000 0.049 0.000 1.044 60 I HN 0.313 nan 8.210 nan 0.000 0.408 61 D N 0.605 120.990 120.400 -0.024 0.000 2.104 61 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 61 D C 2.318 178.551 176.300 -0.112 0.000 0.994 61 D CA 1.404 55.381 54.000 -0.038 0.000 0.830 61 D CB -0.195 40.626 40.800 0.035 0.000 0.959 61 D HN 0.277 nan 8.370 nan 0.000 0.452 62 M N -0.145 119.399 119.600 -0.093 0.000 2.080 62 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 62 M C 2.278 178.520 176.300 -0.096 0.000 1.068 62 M CA 1.085 56.327 55.300 -0.096 0.000 1.109 62 M CB -0.268 32.268 32.600 -0.107 0.000 1.342 62 M HN 0.027 nan 8.290 nan 0.000 0.405 63 L N -0.880 120.299 121.223 -0.073 0.000 2.083 63 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 63 L C 2.565 179.347 176.870 -0.148 0.000 1.083 63 L CA 0.939 55.736 54.840 -0.070 0.000 0.752 63 L CB -0.589 41.455 42.059 -0.024 0.000 0.899 63 L HN 0.260 nan 8.230 nan 0.000 0.433 64 S N -0.369 115.177 115.700 -0.256 0.000 2.368 64 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 64 S C 1.791 176.051 174.600 -0.566 0.000 1.029 64 S CA 1.234 59.115 58.200 -0.532 0.000 0.988 64 S CB -0.153 62.436 63.200 -1.017 0.000 0.838 64 S HN 0.471 nan 8.310 nan 0.000 0.462 65 E N 1.129 121.084 120.200 -0.409 0.000 2.268 65 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 65 E C 1.918 178.479 176.600 -0.065 0.000 0.995 65 E CA 0.738 57.063 56.400 -0.124 0.000 0.836 65 E CB -0.141 29.561 29.700 0.003 0.000 0.763 65 E HN 0.492 nan 8.360 nan 0.000 0.491 66 A N 0.258 123.024 122.820 -0.090 0.000 2.206 66 A HA 0.190 4.510 4.320 -0.000 0.000 0.211 66 A C 1.840 179.392 177.584 -0.053 0.000 1.158 66 A CA 0.968 52.973 52.037 -0.052 0.000 0.761 66 A CB -0.274 18.698 19.000 -0.046 0.000 0.801 66 A HN 0.357 nan 8.150 nan 0.000 0.473 67 G N -1.774 106.980 108.800 -0.076 0.000 2.213 67 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.236 67 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.236 67 G C 0.088 174.945 174.900 -0.073 0.000 0.991 67 G CA -0.020 45.047 45.100 -0.056 0.000 0.629 67 G HN 0.294 nan 8.290 nan 0.000 0.517 68 L N 2.229 123.397 121.223 -0.091 0.000 2.578 68 L HA 0.161 4.501 4.340 -0.000 0.000 0.279 68 L C 2.067 178.869 176.870 -0.113 0.000 1.227 68 L CA 1.650 56.436 54.840 -0.091 0.000 0.900 68 L CB 0.661 42.668 42.059 -0.087 0.000 1.144 68 L HN 0.591 nan 8.230 nan 0.000 0.496 69 S N 2.183 117.829 115.700 -0.090 0.000 2.528 69 S HA 0.066 4.536 4.470 -0.000 0.000 0.219 69 S C 0.442 174.951 174.600 -0.152 0.000 0.985 69 S CA -0.115 58.026 58.200 -0.099 0.000 0.914 69 S CB 0.423 63.601 63.200 -0.037 0.000 0.776 69 S HN 0.425 nan 8.310 nan 0.000 0.526 70 V N 1.154 120.985 119.914 -0.138 0.000 2.612 70 V HA 0.624 4.744 4.120 -0.000 0.000 0.301 70 V C -1.944 174.079 176.094 -0.118 0.000 1.059 70 V CA -1.072 61.142 62.300 -0.144 0.000 0.886 70 V CB 1.701 33.495 31.823 -0.049 0.000 1.007 70 V HN 0.422 nan 8.190 nan 0.000 0.426 71 I N 5.355 125.841 120.570 -0.140 0.000 2.476 71 I HA 0.417 4.587 4.170 -0.000 0.000 0.281 71 I C 0.022 176.180 176.117 0.070 0.000 1.040 71 I CA -0.427 60.863 61.300 -0.018 0.000 1.094 71 I CB 1.931 39.954 38.000 0.039 0.000 1.219 71 I HN 0.644 nan 8.210 nan 0.000 0.450 72 E N 4.065 124.298 120.200 0.056 0.000 2.383 72 E HA 0.039 4.389 4.350 -0.000 0.000 0.257 72 E C 0.496 177.160 176.600 0.107 0.000 1.079 72 E CA 0.187 56.636 56.400 0.082 0.000 0.934 72 E CB 0.823 30.552 29.700 0.048 0.000 0.978 72 E HN 0.591 nan 8.360 nan 0.000 0.462 73 T N 2.280 116.925 114.554 0.152 0.000 2.671 73 T HA -0.043 4.307 4.350 -0.000 0.000 0.250 73 T C 0.859 175.612 174.700 0.089 0.000 1.068 73 T CA 1.228 63.414 62.100 0.142 0.000 1.177 73 T CB 0.069 69.045 68.868 0.181 0.000 0.876 73 T HN 0.596 nan 8.240 nan 0.000 0.405 74 T N -0.681 113.929 114.554 0.092 0.000 2.647 74 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 74 T C -1.829 172.900 174.700 0.048 0.000 1.126 74 T CA -0.658 61.459 62.100 0.027 0.000 1.040 74 T CB 1.571 70.403 68.868 -0.060 0.000 1.472 74 T HN 0.132 nan 8.240 nan 0.000 0.500 75 S N 0.089 115.774 115.700 -0.025 0.000 2.647 75 S HA 0.600 5.070 4.470 -0.000 0.000 0.300 75 S C -1.074 173.409 174.600 -0.195 0.000 1.129 75 S CA -0.652 57.563 58.200 0.026 0.000 1.029 75 S CB 0.246 63.493 63.200 0.080 0.000 1.007 75 S HN 0.519 nan 8.310 nan 0.000 0.484 76 F N 4.190 124.032 119.950 -0.180 0.000 2.833 76 F HA 0.276 4.803 4.527 -0.000 0.000 0.327 76 F C 0.673 176.281 175.800 -0.319 0.000 1.184 76 F CA -0.103 57.561 58.000 -0.559 0.000 1.328 76 F CB 0.325 39.115 39.000 -0.349 0.000 1.440 76 F HN 0.364 nan 8.300 nan 0.000 0.569 77 V N -0.104 119.760 119.914 -0.083 0.000 2.973 77 V HA 0.394 4.514 4.120 -0.000 0.000 0.314 77 V C 0.490 176.562 176.094 -0.036 0.000 1.066 77 V CA -0.622 61.711 62.300 0.056 0.000 1.021 77 V CB 1.885 33.828 31.823 0.201 0.000 1.076 77 V HN 0.244 nan 8.190 nan 0.000 0.462 78 S N 4.161 119.741 115.700 -0.202 0.000 2.546 78 S HA 0.169 4.639 4.470 -0.000 0.000 0.290 78 S C -1.606 172.908 174.600 -0.142 0.000 1.290 78 S CA -0.157 57.821 58.200 -0.370 0.000 1.069 78 S CB 0.797 63.322 63.200 -1.125 0.000 0.846 78 S HN 0.742 nan 8.310 nan 0.000 0.495 79 P HA -0.021 nan 4.420 nan 0.000 0.225 79 P C 1.022 178.314 177.300 -0.014 0.000 1.148 79 P CA 0.723 63.819 63.100 -0.006 0.000 0.779 79 P CB 0.185 31.868 31.700 -0.028 0.000 0.780 80 K N -1.651 118.701 120.400 -0.080 0.000 2.167 80 K HA -0.045 4.274 4.320 -0.000 0.000 0.203 80 K C 1.689 178.408 176.600 0.198 0.000 1.052 80 K CA 1.036 57.327 56.287 0.007 0.000 0.956 80 K CB -0.671 31.802 32.500 -0.045 0.000 0.735 80 K HN 0.297 nan 8.250 nan 0.000 0.451 81 W N 0.371 121.699 121.300 0.046 0.000 2.523 81 W HA 0.116 4.776 4.660 -0.000 0.000 0.278 81 W C 0.849 177.388 176.519 0.033 0.000 1.236 81 W CA -0.134 57.236 57.345 0.041 0.000 1.306 81 W CB -0.304 29.191 29.460 0.058 0.000 1.101 81 W HN -0.245 nan 8.180 nan 0.000 0.577 82 V N 3.269 123.333 119.914 0.250 0.000 2.629 82 V HA 0.270 4.390 4.120 -0.000 0.000 0.263 82 V C -1.469 174.680 176.094 0.091 0.000 0.959 82 V CA -1.722 60.665 62.300 0.146 0.000 0.869 82 V CB 1.665 33.572 31.823 0.141 0.000 1.060 82 V HN -0.273 nan 8.190 nan 0.000 0.474 83 P HA -0.187 nan 4.420 nan 0.000 0.218 83 P C 1.046 178.349 177.300 0.005 0.000 1.148 83 P CA 1.360 64.475 63.100 0.025 0.000 0.822 83 P CB 0.395 32.107 31.700 0.019 0.000 0.784 84 Q N -1.228 118.578 119.800 0.011 0.000 2.443 84 Q HA -0.071 4.269 4.340 -0.000 0.000 0.213 84 Q C 1.859 177.854 176.000 -0.007 0.000 0.982 84 Q CA 1.311 57.112 55.803 -0.003 0.000 0.894 84 Q CB -0.683 28.056 28.738 0.001 0.000 0.947 84 Q HN 0.254 nan 8.270 nan 0.000 0.480 85 M N -1.462 118.143 119.600 0.010 0.000 2.313 85 M HA 0.278 4.758 4.480 -0.000 0.000 0.273 85 M C 1.398 177.693 176.300 -0.008 0.000 1.049 85 M CA 0.068 55.376 55.300 0.013 0.000 1.004 85 M CB 0.707 33.339 32.600 0.052 0.000 1.461 85 M HN 0.213 nan 8.290 nan 0.000 0.514 86 G N 0.724 109.488 108.800 -0.060 0.000 2.507 86 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.221 86 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.221 86 G C 0.847 175.461 174.900 -0.477 0.000 1.119 86 G CA 1.414 46.396 45.100 -0.197 0.000 0.751 86 G HN 0.633 nan 8.290 nan 0.000 0.574 87 D N 0.391 120.600 120.400 -0.317 0.000 2.352 87 D HA 0.034 4.674 4.640 -0.000 0.000 0.236 87 D C 1.513 177.608 176.300 -0.340 0.000 1.148 87 D CA 0.160 53.977 54.000 -0.307 0.000 0.844 87 D CB -0.921 39.786 40.800 -0.155 0.000 0.933 87 D HN 0.606 nan 8.370 nan 0.000 0.507 88 H N -1.426 117.481 119.070 -0.271 0.000 2.390 88 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 88 H C 1.497 176.542 175.328 -0.472 0.000 1.106 88 H CA 1.856 57.593 56.048 -0.518 0.000 1.297 88 H CB -1.136 28.054 29.762 -0.954 0.000 1.375 88 H HN 0.028 nan 8.280 nan 0.000 0.509 89 T N 1.171 115.649 114.554 -0.127 0.000 2.737 89 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 89 T C 1.742 176.482 174.700 0.065 0.000 1.038 89 T CA 1.523 63.715 62.100 0.153 0.000 1.144 89 T CB -0.098 68.871 68.868 0.169 0.000 0.866 89 T HN 0.651 nan 8.240 nan 0.000 0.434 90 E N 1.391 121.574 120.200 -0.028 0.000 2.208 90 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 90 E C 2.300 178.891 176.600 -0.015 0.000 0.988 90 E CA 0.649 57.038 56.400 -0.019 0.000 0.828 90 E CB -0.864 28.810 29.700 -0.042 0.000 0.763 90 E HN 0.374 nan 8.360 nan 0.000 0.478 91 V N 1.552 121.447 119.914 -0.031 0.000 2.379 91 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 91 V C 2.440 178.534 176.094 -0.000 0.000 1.044 91 V CA 1.412 63.700 62.300 -0.020 0.000 1.036 91 V CB -0.599 31.205 31.823 -0.031 0.000 0.664 91 V HN 0.143 nan 8.190 nan 0.000 0.453 92 L N 0.202 121.453 121.223 0.047 0.000 2.056 92 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 92 L C 2.304 179.195 176.870 0.035 0.000 1.078 92 L CA 1.948 56.838 54.840 0.083 0.000 0.749 92 L CB -0.669 41.542 42.059 0.254 0.000 0.901 92 L HN 0.178 nan 8.230 nan 0.000 0.433 93 K N -0.984 119.446 120.400 0.049 0.000 2.288 93 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 93 K C 1.769 178.365 176.600 -0.007 0.000 1.048 93 K CA 0.857 57.158 56.287 0.023 0.000 0.956 93 K CB -0.283 32.238 32.500 0.035 0.000 0.746 93 K HN 0.527 nan 8.250 nan 0.000 0.461 94 G N 1.559 110.351 108.800 -0.014 0.000 2.838 94 G HA2 0.066 4.026 3.960 -0.000 0.000 0.210 94 G HA3 0.066 4.026 3.960 -0.000 0.000 0.210 94 G C 0.733 175.611 174.900 -0.037 0.000 1.153 94 G CA -0.270 44.817 45.100 -0.022 0.000 0.778 94 G HN 0.249 nan 8.290 nan 0.000 0.539 95 I N -1.340 119.188 120.570 -0.071 0.000 2.581 95 I HA 0.429 4.598 4.170 -0.000 0.000 0.288 95 I C -0.269 175.783 176.117 -0.109 0.000 1.047 95 I CA -0.927 60.308 61.300 -0.109 0.000 1.374 95 I CB 0.820 38.685 38.000 -0.225 0.000 1.423 95 I HN -0.072 nan 8.210 nan 0.000 0.549 96 Q N 4.085 123.877 119.800 -0.014 0.000 2.373 96 Q HA 0.242 4.581 4.340 -0.000 0.000 0.255 96 Q C -0.814 175.224 176.000 0.064 0.000 0.980 96 Q CA -0.464 55.373 55.803 0.056 0.000 0.882 96 Q CB 0.767 29.616 28.738 0.185 0.000 1.249 96 Q HN 0.416 nan 8.270 nan 0.000 0.438 97 K N 2.912 123.355 120.400 0.072 0.000 2.290 97 K HA 0.256 4.576 4.320 -0.000 0.000 0.250 97 K C -0.848 175.952 176.600 0.333 0.000 1.092 97 K CA -0.248 56.154 56.287 0.193 0.000 1.006 97 K CB -0.003 32.565 32.500 0.114 0.000 1.549 97 K HN 0.368 nan 8.250 nan 0.000 0.436 98 F N 2.627 122.718 119.950 0.235 0.000 2.506 98 F HA 0.150 4.677 4.527 -0.000 0.000 0.351 98 F C -1.375 174.500 175.800 0.125 0.000 1.136 98 F CA -1.946 56.147 58.000 0.155 0.000 1.298 98 F CB -0.311 38.783 39.000 0.157 0.000 1.145 98 F HN 0.272 nan 8.300 nan 0.000 0.593 99 P HA 0.198 nan 4.420 nan 0.000 0.268 99 P C 0.539 177.916 177.300 0.128 0.000 1.204 99 P CA 0.734 63.911 63.100 0.129 0.000 0.768 99 P CB 0.591 32.335 31.700 0.073 0.000 0.842 100 G N 2.317 111.167 108.800 0.083 0.000 2.189 100 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.267 100 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.267 100 G C 0.139 175.048 174.900 0.016 0.000 0.975 100 G CA -0.197 44.932 45.100 0.048 0.000 0.644 100 G HN 0.488 nan 8.290 nan 0.000 0.537 101 I N 0.539 121.119 120.570 0.018 0.000 2.460 101 I HA 0.341 4.511 4.170 -0.000 0.000 0.298 101 I C -0.142 175.788 176.117 -0.312 0.000 0.989 101 I CA -0.895 60.311 61.300 -0.156 0.000 1.173 101 I CB 1.566 39.461 38.000 -0.176 0.000 1.338 101 I HN -0.021 nan 8.210 nan 0.000 0.456 102 N N 4.427 122.861 118.700 -0.443 0.000 2.405 102 N HA 0.388 5.128 4.740 -0.000 0.000 0.299 102 N C -1.581 173.573 175.510 -0.592 0.000 1.075 102 N CA -0.384 52.453 53.050 -0.356 0.000 0.884 102 N CB 1.923 40.329 38.487 -0.134 0.000 1.194 102 N HN 0.382 nan 8.380 nan 0.000 0.491 103 Y N 1.503 121.834 120.300 0.052 0.000 2.662 103 Y HA 0.293 4.843 4.550 -0.000 0.000 0.358 103 Y C -1.980 173.965 175.900 0.076 0.000 1.041 103 Y CA -1.640 56.495 58.100 0.059 0.000 1.184 103 Y CB 0.897 39.395 38.460 0.063 0.000 1.114 103 Y HN 0.313 nan 8.280 nan 0.000 0.650 104 P HA 0.249 nan 4.420 nan 0.000 0.274 104 P C -0.467 176.939 177.300 0.177 0.000 1.231 104 P CA -0.064 63.128 63.100 0.153 0.000 0.790 104 P CB 2.365 34.143 31.700 0.131 0.000 0.951 105 V N -0.234 119.793 119.914 0.189 0.000 2.876 105 V HA 0.459 4.579 4.120 -0.000 0.000 0.312 105 V C -0.491 175.744 176.094 0.235 0.000 1.085 105 V CA -1.347 61.101 62.300 0.247 0.000 0.945 105 V CB 1.588 33.666 31.823 0.427 0.000 1.017 105 V HN 0.146 nan 8.190 nan 0.000 0.428 106 L N 3.574 124.944 121.223 0.246 0.000 2.416 106 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 106 L C 0.974 178.021 176.870 0.294 0.000 1.161 106 L CA 0.880 55.875 54.840 0.259 0.000 0.845 106 L CB 1.164 43.381 42.059 0.263 0.000 1.119 106 L HN 1.070 nan 8.230 nan 0.000 0.464 107 T N 0.011 114.716 114.554 0.253 0.000 3.226 107 T HA 0.325 4.675 4.350 -0.000 0.000 0.378 107 T C -1.819 173.008 174.700 0.212 0.000 1.380 107 T CA -1.235 61.008 62.100 0.238 0.000 1.396 107 T CB 1.042 70.060 68.868 0.249 0.000 1.044 107 T HN 0.436 nan 8.240 nan 0.000 0.586 108 P HA -0.063 nan 4.420 nan 0.000 0.225 108 P C -0.083 177.342 177.300 0.208 0.000 1.148 108 P CA 0.891 64.114 63.100 0.205 0.000 0.779 108 P CB -0.005 31.939 31.700 0.408 0.000 0.780 109 N N -3.077 115.748 118.700 0.208 0.000 2.823 109 N HA 0.113 4.852 4.740 -0.000 0.000 0.251 109 N C 0.284 175.898 175.510 0.174 0.000 1.392 109 N CA -0.862 52.293 53.050 0.175 0.000 0.864 109 N CB 0.027 38.608 38.487 0.157 0.000 1.481 109 N HN -0.334 nan 8.380 nan 0.000 0.508 110 L N 0.779 122.082 121.223 0.134 0.000 1.997 110 L HA -0.117 4.223 4.340 -0.000 0.000 0.216 110 L C 1.809 178.788 176.870 0.181 0.000 1.074 110 L CA 2.065 56.989 54.840 0.141 0.000 0.763 110 L CB -0.661 41.443 42.059 0.075 0.000 0.890 110 L HN 0.760 nan 8.230 nan 0.000 0.434 111 K N -1.066 119.407 120.400 0.120 0.000 2.103 111 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 111 K C 1.978 178.631 176.600 0.089 0.000 1.048 111 K CA 1.210 57.552 56.287 0.092 0.000 0.930 111 K CB -0.703 31.832 32.500 0.059 0.000 0.716 111 K HN 0.588 nan 8.250 nan 0.000 0.444 112 G N 0.704 109.570 108.800 0.110 0.000 2.418 112 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 112 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 112 G C 1.334 176.263 174.900 0.049 0.000 1.158 112 G CA 0.523 45.687 45.100 0.107 0.000 0.771 112 G HN 0.282 nan 8.290 nan 0.000 0.545 113 F N 1.550 121.479 119.950 -0.036 0.000 2.084 113 F HA 0.012 4.539 4.527 -0.000 0.000 0.296 113 F C 2.692 178.411 175.800 -0.135 0.000 1.111 113 F CA 2.015 59.962 58.000 -0.088 0.000 1.224 113 F CB -0.229 38.757 39.000 -0.024 0.000 0.991 113 F HN 0.238 nan 8.300 nan 0.000 0.471 114 E N 0.318 120.565 120.200 0.077 0.000 2.171 114 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 114 E C 2.223 178.709 176.600 -0.190 0.000 0.997 114 E CA 1.055 57.433 56.400 -0.037 0.000 0.810 114 E CB -0.398 29.360 29.700 0.097 0.000 0.738 114 E HN 0.553 nan 8.360 nan 0.000 0.467 115 A N 1.096 123.808 122.820 -0.180 0.000 1.970 115 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 115 A C 2.333 179.613 177.584 -0.508 0.000 1.170 115 A CA 1.097 53.032 52.037 -0.169 0.000 0.645 115 A CB -0.309 18.711 19.000 0.034 0.000 0.816 115 A HN 0.272 nan 8.150 nan 0.000 0.447 116 A N -0.319 121.930 122.820 -0.951 0.000 1.902 116 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 116 A C 2.210 179.320 177.584 -0.791 0.000 1.181 116 A CA 1.762 52.884 52.037 -1.524 0.000 0.623 116 A CB -0.916 17.368 19.000 -1.192 0.000 0.818 116 A HN 0.327 nan 8.150 nan 0.000 0.443 117 V N -0.062 119.453 119.914 -0.665 0.000 2.255 117 V HA -0.286 3.833 4.120 -0.000 0.000 0.247 117 V C 3.071 179.012 176.094 -0.256 0.000 1.051 117 V CA 2.057 64.092 62.300 -0.442 0.000 1.018 117 V CB -1.266 30.302 31.823 -0.426 0.000 0.641 117 V HN 0.624 nan 8.190 nan 0.000 0.445 118 A N -0.282 122.411 122.820 -0.210 0.000 2.042 118 A HA -0.163 4.157 4.320 -0.000 0.000 0.222 118 A C 2.154 179.702 177.584 -0.060 0.000 1.167 118 A CA 2.154 54.131 52.037 -0.100 0.000 0.649 118 A CB -0.585 18.380 19.000 -0.059 0.000 0.809 118 A HN 0.671 nan 8.150 nan 0.000 0.457 119 A N -2.588 120.183 122.820 -0.082 0.000 2.275 119 A HA 0.443 4.763 4.320 -0.000 0.000 0.212 119 A C 1.753 179.341 177.584 0.005 0.000 1.201 119 A CA 1.115 53.168 52.037 0.027 0.000 0.843 119 A CB -0.553 18.573 19.000 0.210 0.000 0.873 119 A HN 1.823 nan 8.150 nan 0.000 0.492 120 G N -1.736 107.029 108.800 -0.058 0.000 2.218 120 G HA2 0.124 4.084 3.960 -0.000 0.000 0.216 120 G HA3 0.124 4.084 3.960 -0.000 0.000 0.216 120 G C 0.564 175.440 174.900 -0.040 0.000 0.994 120 G CA 0.057 45.136 45.100 -0.036 0.000 0.637 120 G HN 1.604 nan 8.290 nan 0.000 0.505 121 A N 0.256 123.028 122.820 -0.080 0.000 2.587 121 A HA 0.503 4.823 4.320 -0.000 0.000 0.235 121 A C 1.137 178.683 177.584 -0.064 0.000 1.044 121 A CA 1.564 53.564 52.037 -0.062 0.000 0.754 121 A CB 0.137 19.044 19.000 -0.154 0.000 0.968 121 A HN 0.526 nan 8.150 nan 0.000 0.509 122 K N 0.370 120.769 120.400 -0.002 0.000 2.373 122 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 122 K C 0.118 176.724 176.600 0.011 0.000 1.054 122 K CA 0.313 56.600 56.287 -0.001 0.000 1.065 122 K CB 0.793 33.302 32.500 0.016 0.000 0.886 122 K HN 0.808 nan 8.250 nan 0.000 0.546 123 E N 1.610 121.830 120.200 0.034 0.000 2.291 123 E HA 0.191 4.541 4.350 -0.000 0.000 0.276 123 E C -1.482 175.176 176.600 0.097 0.000 0.896 123 E CA -0.681 55.761 56.400 0.070 0.000 0.774 123 E CB 2.015 31.759 29.700 0.072 0.000 1.227 123 E HN -0.031 nan 8.360 nan 0.000 0.413 124 V N 0.715 120.709 119.914 0.132 0.000 2.919 124 V HA 0.773 4.893 4.120 -0.000 0.000 0.316 124 V C -0.652 175.525 176.094 0.138 0.000 1.077 124 V CA -0.660 61.726 62.300 0.143 0.000 0.977 124 V CB 1.783 33.728 31.823 0.204 0.000 1.039 124 V HN 0.360 nan 8.190 nan 0.000 0.441 125 V N 4.516 124.505 119.914 0.125 0.000 2.495 125 V HA 0.582 4.702 4.120 -0.000 0.000 0.298 125 V C -0.060 176.052 176.094 0.031 0.000 1.031 125 V CA -0.405 61.941 62.300 0.077 0.000 0.871 125 V CB 1.369 33.255 31.823 0.106 0.000 0.988 125 V HN 0.972 nan 8.190 nan 0.000 0.432 126 I N 2.230 122.711 120.570 -0.149 0.000 2.474 126 I HA 0.801 4.971 4.170 -0.000 0.000 0.294 126 I C -0.850 175.065 176.117 -0.337 0.000 1.005 126 I CA -0.624 60.426 61.300 -0.416 0.000 1.113 126 I CB 1.883 39.333 38.000 -0.917 0.000 1.289 126 I HN 0.579 nan 8.210 nan 0.000 0.436 127 F N 2.918 122.833 119.950 -0.057 0.000 2.508 127 F HA 0.995 5.522 4.527 0.000 0.000 0.325 127 F C 0.199 176.266 175.800 0.445 0.000 1.090 127 F CA -0.560 57.546 58.000 0.177 0.000 0.945 127 F CB 1.340 40.469 39.000 0.216 0.000 1.156 127 F HN 0.698 nan 8.300 nan 0.000 0.463 128 G N 0.417 109.628 108.800 0.686 0.000 3.262 128 G HA2 0.857 4.817 3.960 -0.000 0.000 0.229 128 G HA3 0.857 4.817 3.960 -0.000 0.000 0.229 128 G C -1.917 173.233 174.900 0.417 0.000 1.280 128 G CA -0.742 44.695 45.100 0.561 0.000 0.951 128 G HN 1.229 nan 8.290 nan 0.000 0.589 129 A N -2.358 120.615 122.820 0.254 0.000 2.589 129 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 129 A C 0.156 177.807 177.584 0.112 0.000 1.062 129 A CA 0.415 52.543 52.037 0.152 0.000 0.686 129 A CB 1.158 20.293 19.000 0.225 0.000 1.282 129 A HN 1.936 nan 8.150 nan 0.000 0.404 130 A N 0.391 123.234 122.820 0.039 0.000 2.307 130 A HA 0.527 4.847 4.320 -0.000 0.000 0.218 130 A C 0.946 178.557 177.584 0.045 0.000 1.228 130 A CA 1.019 53.083 52.037 0.046 0.000 0.857 130 A CB -0.292 18.709 19.000 0.002 0.000 0.897 130 A HN 1.563 nan 8.150 nan 0.000 0.495 131 S N -0.373 115.368 115.700 0.067 0.000 2.478 131 S HA 0.357 4.826 4.470 -0.000 0.000 0.312 131 S C 0.628 175.319 174.600 0.152 0.000 1.094 131 S CA -0.572 57.693 58.200 0.109 0.000 1.081 131 S CB 0.786 64.071 63.200 0.142 0.000 1.007 131 S HN 0.317 nan 8.310 nan 0.000 0.475 132 E N 3.724 123.988 120.200 0.108 0.000 2.047 132 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 132 E C 1.755 178.405 176.600 0.084 0.000 0.987 132 E CA 0.972 57.422 56.400 0.084 0.000 0.799 132 E CB -0.150 29.581 29.700 0.052 0.000 0.752 132 E HN 0.589 nan 8.360 nan 0.000 0.449 133 L N 0.114 121.392 121.223 0.092 0.000 2.083 133 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 133 L C 2.369 179.262 176.870 0.039 0.000 1.083 133 L CA 1.329 56.192 54.840 0.038 0.000 0.752 133 L CB -1.213 40.885 42.059 0.065 0.000 0.899 133 L HN 0.104 nan 8.230 nan 0.000 0.433 134 F N 0.951 120.954 119.950 0.087 0.000 2.134 134 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 134 F C 2.483 178.329 175.800 0.077 0.000 1.097 134 F CA 1.848 59.942 58.000 0.157 0.000 1.264 134 F CB -0.133 38.973 39.000 0.177 0.000 1.001 134 F HN 0.041 nan 8.300 nan 0.000 0.479 135 T N 0.695 115.404 114.554 0.258 0.000 2.777 135 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 135 T C 1.996 176.699 174.700 0.006 0.000 1.040 135 T CA 1.244 63.433 62.100 0.149 0.000 1.141 135 T CB -0.161 68.778 68.868 0.119 0.000 0.868 135 T HN 0.107 nan 8.240 nan 0.000 0.444 136 K N 1.660 122.042 120.400 -0.029 0.000 2.002 136 K HA -0.029 4.291 4.320 -0.000 0.000 0.209 136 K C 2.192 178.710 176.600 -0.136 0.000 1.048 136 K CA 1.235 57.476 56.287 -0.077 0.000 0.930 136 K CB -0.335 32.118 32.500 -0.078 0.000 0.714 136 K HN 0.326 nan 8.250 nan 0.000 0.438 137 K N 0.668 120.935 120.400 -0.222 0.000 2.442 137 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 137 K C 1.564 178.022 176.600 -0.237 0.000 1.044 137 K CA 0.646 56.761 56.287 -0.287 0.000 0.948 137 K CB 0.056 32.246 32.500 -0.517 0.000 0.762 137 K HN 0.172 nan 8.250 nan 0.000 0.472 138 N N 0.233 118.812 118.700 -0.202 0.000 2.510 138 N HA 0.079 4.819 4.740 -0.000 0.000 0.186 138 N C 1.366 176.816 175.510 -0.099 0.000 1.051 138 N CA 0.801 53.761 53.050 -0.151 0.000 0.877 138 N CB 0.795 39.201 38.487 -0.135 0.000 1.183 138 N HN 0.229 nan 8.380 nan 0.000 0.443 139 I N -3.485 117.043 120.570 -0.071 0.000 4.219 139 I HA 0.332 4.502 4.170 -0.000 0.000 0.329 139 I C -0.755 175.319 176.117 -0.073 0.000 1.427 139 I CA -0.305 60.954 61.300 -0.068 0.000 1.151 139 I CB 0.225 38.208 38.000 -0.028 0.000 1.369 139 I HN -0.287 nan 8.210 nan 0.000 0.521 140 N N 2.831 121.483 118.700 -0.079 0.000 2.738 140 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 140 N C -0.380 175.097 175.510 -0.055 0.000 1.047 140 N CA 1.308 54.317 53.050 -0.069 0.000 0.707 140 N CB -1.308 37.139 38.487 -0.067 0.000 0.937 140 N HN 0.867 nan 8.380 nan 0.000 0.545 141 C N -3.737 115.532 119.300 -0.051 0.000 3.275 141 C HA 0.712 5.172 4.460 -0.000 0.000 0.340 141 C C 0.807 175.777 174.990 -0.034 0.000 1.366 141 C CA -0.686 58.304 59.018 -0.046 0.000 1.227 141 C CB 1.476 29.180 27.740 -0.060 0.000 1.512 141 C HN 0.379 nan 8.230 nan 0.000 0.461 142 S N -0.312 115.373 115.700 -0.026 0.000 2.617 142 S HA 0.410 4.880 4.470 -0.000 0.000 0.259 142 S C 1.178 175.774 174.600 -0.007 0.000 1.301 142 S CA -0.247 57.950 58.200 -0.006 0.000 0.984 142 S CB 0.123 63.325 63.200 0.002 0.000 0.954 142 S HN 0.677 nan 8.310 nan 0.000 0.572 143 I N 1.095 121.682 120.570 0.029 0.000 2.142 143 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 143 I C 2.607 178.780 176.117 0.093 0.000 1.078 143 I CA 1.615 62.941 61.300 0.043 0.000 1.343 143 I CB -0.533 37.537 38.000 0.117 0.000 1.046 143 I HN 0.731 nan 8.210 nan 0.000 0.405 144 E N 1.552 121.832 120.200 0.134 0.000 2.085 144 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 144 E C 1.943 178.595 176.600 0.088 0.000 0.994 144 E CA 1.703 58.201 56.400 0.162 0.000 0.801 144 E CB -0.101 29.639 29.700 0.067 0.000 0.743 144 E HN 0.447 nan 8.360 nan 0.000 0.453 145 E N -0.200 120.003 120.200 0.005 0.000 2.110 145 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 145 E C 2.137 178.653 176.600 -0.139 0.000 0.988 145 E CA 1.332 57.702 56.400 -0.050 0.000 0.804 145 E CB -0.228 29.440 29.700 -0.053 0.000 0.745 145 E HN 0.416 nan 8.360 nan 0.000 0.458 146 S N 0.531 116.102 115.700 -0.215 0.000 2.402 146 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 146 S C 1.820 175.976 174.600 -0.740 0.000 1.021 146 S CA 0.638 58.553 58.200 -0.475 0.000 0.974 146 S CB -0.542 62.385 63.200 -0.455 0.000 0.800 146 S HN 0.182 nan 8.310 nan 0.000 0.484 147 F N 2.111 121.869 119.950 -0.321 0.000 2.325 147 F HA 0.057 4.584 4.527 -0.000 0.000 0.299 147 F C 2.917 178.609 175.800 -0.180 0.000 1.090 147 F CA 1.008 58.878 58.000 -0.216 0.000 1.392 147 F CB -0.296 38.624 39.000 -0.133 0.000 1.053 147 F HN 0.248 nan 8.300 nan 0.000 0.521 148 Q N -0.086 119.695 119.800 -0.032 0.000 2.119 148 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 148 Q C 2.309 178.254 176.000 -0.091 0.000 0.972 148 Q CA 1.071 56.855 55.803 -0.033 0.000 0.847 148 Q CB -0.298 28.416 28.738 -0.040 0.000 0.903 148 Q HN 0.383 nan 8.270 nan 0.000 0.433 149 R N 0.368 120.717 120.500 -0.251 0.000 2.152 149 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 149 R C 1.596 177.818 176.300 -0.129 0.000 1.117 149 R CA 1.175 57.117 56.100 -0.264 0.000 0.981 149 R CB -0.101 29.929 30.300 -0.450 0.000 0.870 149 R HN 0.260 nan 8.270 nan 0.000 0.451 150 F N 0.077 120.027 119.950 0.000 0.000 2.512 150 F HA -0.060 4.467 4.527 -0.000 0.000 0.296 150 F C 2.259 178.064 175.800 0.008 0.000 1.110 150 F CA 0.042 58.053 58.000 0.019 0.000 1.446 150 F CB -0.095 38.967 39.000 0.103 0.000 1.092 150 F HN 0.147 nan 8.300 nan 0.000 0.554 151 D N 1.313 121.815 120.400 0.169 0.000 2.158 151 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 151 D C 2.254 178.567 176.300 0.022 0.000 0.995 151 D CA 1.373 55.425 54.000 0.086 0.000 0.846 151 D CB 0.128 40.958 40.800 0.050 0.000 0.941 151 D HN 0.290 nan 8.370 nan 0.000 0.456 152 A N 0.677 123.500 122.820 0.005 0.000 1.933 152 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 152 A C 2.471 179.970 177.584 -0.141 0.000 1.175 152 A CA 0.851 52.860 52.037 -0.046 0.000 0.628 152 A CB -0.576 18.407 19.000 -0.028 0.000 0.814 152 A HN 0.318 nan 8.150 nan 0.000 0.444 153 I N -0.432 120.051 120.570 -0.145 0.000 2.163 153 I HA -0.247 3.922 4.170 -0.000 0.000 0.240 153 I C 2.405 178.278 176.117 -0.406 0.000 1.081 153 I CA 1.159 62.222 61.300 -0.394 0.000 1.353 153 I CB -0.410 37.481 38.000 -0.181 0.000 1.054 153 I HN 0.279 nan 8.210 nan 0.000 0.407 154 L N 0.353 121.489 121.223 -0.144 0.000 2.043 154 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 154 L C 2.595 179.406 176.870 -0.099 0.000 1.075 154 L CA 1.386 56.176 54.840 -0.082 0.000 0.752 154 L CB -0.553 41.516 42.059 0.017 0.000 0.891 154 L HN 0.160 nan 8.230 nan 0.000 0.432 155 K N 0.134 120.477 120.400 -0.096 0.000 2.009 155 K HA -0.137 4.182 4.320 -0.000 0.000 0.210 155 K C 2.154 178.701 176.600 -0.089 0.000 1.049 155 K CA 1.664 57.909 56.287 -0.071 0.000 0.929 155 K CB -0.661 31.807 32.500 -0.053 0.000 0.714 155 K HN 0.283 nan 8.250 nan 0.000 0.440 156 A N 0.546 123.259 122.820 -0.179 0.000 1.902 156 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 156 A C 2.335 179.905 177.584 -0.023 0.000 1.181 156 A CA 2.146 54.103 52.037 -0.133 0.000 0.623 156 A CB -1.029 17.812 19.000 -0.265 0.000 0.818 156 A HN 0.328 nan 8.150 nan 0.000 0.443 157 A N -0.900 121.830 122.820 -0.150 0.000 1.883 157 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 157 A C 2.131 179.772 177.584 0.096 0.000 1.186 157 A CA 1.965 54.083 52.037 0.136 0.000 0.624 157 A CB -0.605 18.441 19.000 0.077 0.000 0.822 157 A HN 0.602 nan 8.150 nan 0.000 0.444 158 Q N -0.307 119.509 119.800 0.027 0.000 2.050 158 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 158 Q C 2.459 178.478 176.000 0.031 0.000 0.980 158 Q CA 1.902 57.720 55.803 0.024 0.000 0.840 158 Q CB -0.197 28.544 28.738 0.004 0.000 0.898 158 Q HN 0.653 nan 8.270 nan 0.000 0.424 159 S N 0.101 115.820 115.700 0.032 0.000 2.400 159 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 159 S C 1.593 176.223 174.600 0.049 0.000 1.025 159 S CA 1.119 59.340 58.200 0.035 0.000 0.993 159 S CB -0.119 63.102 63.200 0.035 0.000 0.808 159 S HN 0.484 nan 8.310 nan 0.000 0.478 160 A N 0.535 123.403 122.820 0.079 0.000 2.423 160 A HA 0.351 4.671 4.320 -0.000 0.000 0.246 160 A C 0.434 178.051 177.584 0.056 0.000 1.278 160 A CA -0.390 51.692 52.037 0.075 0.000 0.903 160 A CB -0.525 18.543 19.000 0.114 0.000 0.997 160 A HN 0.560 nan 8.150 nan 0.000 0.510 161 N N -0.628 118.101 118.700 0.048 0.000 2.725 161 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 161 N C -0.910 174.620 175.510 0.032 0.000 1.031 161 N CA 0.409 53.477 53.050 0.029 0.000 0.720 161 N CB -0.949 37.546 38.487 0.013 0.000 0.930 161 N HN 0.556 nan 8.380 nan 0.000 0.543 162 I N 0.947 121.558 120.570 0.069 0.000 2.378 162 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 162 I C 0.704 176.868 176.117 0.078 0.000 0.992 162 I CA -0.601 60.747 61.300 0.080 0.000 1.154 162 I CB 1.585 39.676 38.000 0.151 0.000 1.315 162 I HN 0.109 nan 8.210 nan 0.000 0.448 163 S N 5.813 121.530 115.700 0.027 0.000 2.580 163 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 163 S C -0.430 174.257 174.600 0.146 0.000 1.329 163 S CA -0.680 57.530 58.200 0.017 0.000 1.036 163 S CB 1.538 64.605 63.200 -0.222 0.000 0.919 163 S HN 0.321 nan 8.310 nan 0.000 0.515 164 V N 2.723 122.780 119.914 0.238 0.000 2.487 164 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 164 V C 0.118 176.350 176.094 0.230 0.000 1.028 164 V CA -0.838 61.588 62.300 0.209 0.000 0.860 164 V CB 1.509 33.399 31.823 0.111 0.000 0.991 164 V HN 0.986 nan 8.190 nan 0.000 0.427 165 R N 2.448 123.019 120.500 0.119 0.000 2.474 165 R HA 0.723 5.063 4.340 -0.000 0.000 0.295 165 R C 0.126 176.309 176.300 -0.195 0.000 0.980 165 R CA -0.196 55.860 56.100 -0.072 0.000 0.934 165 R CB 1.687 31.975 30.300 -0.020 0.000 1.101 165 R HN 0.915 nan 8.270 nan 0.000 0.469 166 G N 1.840 110.433 108.800 -0.345 0.000 2.417 166 G HA2 0.387 4.346 3.960 -0.000 0.000 0.334 166 G HA3 0.387 4.346 3.960 -0.000 0.000 0.334 166 G C -2.010 172.612 174.900 -0.464 0.000 1.150 166 G CA -0.332 44.319 45.100 -0.749 0.000 0.923 166 G HN 0.571 nan 8.290 nan 0.000 0.485 167 Y N 0.663 120.575 120.300 -0.646 0.000 2.470 167 Y HA 0.540 5.090 4.550 -0.000 0.000 0.341 167 Y C -1.089 174.785 175.900 -0.044 0.000 1.021 167 Y CA -0.858 57.115 58.100 -0.212 0.000 1.025 167 Y CB 2.348 40.791 38.460 -0.028 0.000 1.266 167 Y HN 0.443 nan 8.280 nan 0.000 0.448 168 V N 5.250 124.826 119.914 -0.563 0.000 2.376 168 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 168 V C -0.292 175.504 176.094 -0.497 0.000 1.015 168 V CA -0.694 61.471 62.300 -0.225 0.000 0.834 168 V CB 1.202 32.994 31.823 -0.052 0.000 1.001 168 V HN 0.875 nan 8.190 nan 0.000 0.428 169 S N 1.975 117.542 115.700 -0.221 0.000 2.632 169 S HA 0.296 4.766 4.470 -0.000 0.000 0.267 169 S C 0.803 175.179 174.600 -0.375 0.000 1.276 169 S CA -0.178 57.849 58.200 -0.289 0.000 0.998 169 S CB 0.788 63.809 63.200 -0.299 0.000 0.953 169 S HN 1.045 nan 8.310 nan 0.000 0.547 170 C N 0.222 119.259 119.300 -0.438 0.000 4.358 170 C HA -0.210 4.250 4.460 -0.000 0.000 0.287 170 C C 1.955 176.812 174.990 -0.222 0.000 1.414 170 C CA 0.054 58.861 59.018 -0.351 0.000 1.949 170 C CB -2.838 24.679 27.740 -0.372 0.000 1.274 170 C HN 0.990 nan 8.230 nan 0.000 0.793 171 A N -0.586 122.102 122.820 -0.221 0.000 2.024 171 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 171 A C 1.556 179.064 177.584 -0.126 0.000 1.164 171 A CA 1.952 53.893 52.037 -0.160 0.000 0.643 171 A CB -0.173 18.720 19.000 -0.179 0.000 0.806 171 A HN 0.796 nan 8.150 nan 0.000 0.451 172 L N -1.399 119.742 121.223 -0.136 0.000 3.066 172 L HA 0.456 4.796 4.340 -0.000 0.000 0.265 172 L C 0.614 177.417 176.870 -0.111 0.000 1.232 172 L CA 0.192 54.967 54.840 -0.108 0.000 1.031 172 L CB 0.010 42.011 42.059 -0.098 0.000 1.379 172 L HN 0.498 nan 8.230 nan 0.000 0.563 173 G N -0.456 108.271 108.800 -0.122 0.000 2.316 173 G HA2 0.011 3.970 3.960 -0.000 0.000 0.468 173 G HA3 0.011 3.970 3.960 -0.000 0.000 0.468 173 G C -1.764 173.048 174.900 -0.145 0.000 1.523 173 G CA -0.672 44.358 45.100 -0.116 0.000 0.972 173 G HN -0.046 nan 8.290 nan 0.000 0.667 174 C N 3.370 122.600 119.300 -0.118 0.000 2.456 174 C HA 0.872 5.332 4.460 -0.000 0.000 0.325 174 C C -0.835 174.054 174.990 -0.168 0.000 1.217 174 C CA -1.622 57.318 59.018 -0.130 0.000 1.687 174 C CB 1.642 29.376 27.740 -0.010 0.000 2.270 174 C HN 0.666 nan 8.230 nan 0.000 0.499 175 P HA -0.046 nan 4.420 nan 0.000 0.226 175 P C 0.380 177.424 177.300 -0.427 0.000 1.153 175 P CA 1.515 64.347 63.100 -0.447 0.000 0.777 175 P CB 0.059 31.303 31.700 -0.761 0.000 0.794 176 Y N 0.187 120.500 120.300 0.022 0.000 2.464 176 Y HA 0.198 4.748 4.550 0.000 0.000 0.288 176 Y C 2.433 178.348 175.900 0.024 0.000 1.133 176 Y CA 0.218 58.337 58.100 0.033 0.000 1.223 176 Y CB -0.263 38.225 38.460 0.047 0.000 1.187 176 Y HN -0.106 nan 8.280 nan 0.000 0.539 177 E N 0.205 120.501 120.200 0.161 0.000 2.447 177 E HA 0.219 4.569 4.350 -0.000 0.000 0.195 177 E C 1.269 177.890 176.600 0.035 0.000 1.028 177 E CA 0.425 56.879 56.400 0.091 0.000 0.876 177 E CB 0.326 30.075 29.700 0.082 0.000 0.885 177 E HN 0.491 nan 8.360 nan 0.000 0.500 178 G N 2.362 111.165 108.800 0.004 0.000 2.514 178 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.265 178 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.265 178 G C -0.371 174.508 174.900 -0.036 0.000 1.150 178 G CA -0.243 44.842 45.100 -0.025 0.000 0.959 178 G HN 0.171 nan 8.290 nan 0.000 0.556 179 K N 0.528 120.908 120.400 -0.033 0.000 2.527 179 K HA 0.284 4.604 4.320 -0.000 0.000 0.278 179 K C 0.036 176.618 176.600 -0.029 0.000 0.981 179 K CA 0.356 56.620 56.287 -0.038 0.000 1.009 179 K CB 0.408 32.889 32.500 -0.031 0.000 0.895 179 K HN 0.330 nan 8.250 nan 0.000 0.493 180 I N 1.802 122.348 120.570 -0.039 0.000 2.406 180 I HA 0.031 4.201 4.170 -0.000 0.000 0.290 180 I C 0.454 176.554 176.117 -0.030 0.000 0.999 180 I CA -0.446 60.834 61.300 -0.032 0.000 1.124 180 I CB 1.567 39.537 38.000 -0.049 0.000 1.289 180 I HN 0.563 nan 8.210 nan 0.000 0.441 181 S N 7.952 123.641 115.700 -0.019 0.000 2.525 181 S HA 0.168 4.637 4.470 -0.000 0.000 0.285 181 S C -1.449 173.139 174.600 -0.020 0.000 1.283 181 S CA -0.647 57.542 58.200 -0.017 0.000 1.072 181 S CB 0.737 63.931 63.200 -0.010 0.000 0.867 181 S HN 0.372 nan 8.310 nan 0.000 0.492 182 P HA -0.111 nan 4.420 nan 0.000 0.216 182 P C 1.418 178.706 177.300 -0.021 0.000 1.153 182 P CA 1.718 64.802 63.100 -0.026 0.000 0.858 182 P CB -0.044 31.640 31.700 -0.027 0.000 0.789 183 A N -0.515 122.295 122.820 -0.017 0.000 1.940 183 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 183 A C 2.263 179.842 177.584 -0.009 0.000 1.176 183 A CA 2.161 54.190 52.037 -0.014 0.000 0.631 183 A CB -1.067 17.926 19.000 -0.013 0.000 0.814 183 A HN 0.058 nan 8.150 nan 0.000 0.446 184 K N -0.234 120.163 120.400 -0.005 0.000 2.062 184 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 184 K C 1.689 178.297 176.600 0.014 0.000 1.051 184 K CA 1.577 57.868 56.287 0.006 0.000 0.941 184 K CB -0.606 31.901 32.500 0.011 0.000 0.719 184 K HN 0.201 nan 8.250 nan 0.000 0.440 185 V N 0.998 120.914 119.914 0.002 0.000 2.343 185 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 185 V C 2.334 178.436 176.094 0.013 0.000 1.051 185 V CA 1.953 64.255 62.300 0.004 0.000 1.036 185 V CB -0.987 30.821 31.823 -0.025 0.000 0.654 185 V HN 0.445 nan 8.190 nan 0.000 0.451 186 A N -0.180 122.637 122.820 -0.005 0.000 1.883 186 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 186 A C 2.317 179.899 177.584 -0.004 0.000 1.186 186 A CA 2.209 54.240 52.037 -0.011 0.000 0.624 186 A CB -0.609 18.378 19.000 -0.022 0.000 0.822 186 A HN 0.645 nan 8.150 nan 0.000 0.444 187 E N -0.242 119.953 120.200 -0.007 0.000 2.085 187 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 187 E C 1.855 178.434 176.600 -0.035 0.000 0.994 187 E CA 1.668 58.053 56.400 -0.025 0.000 0.801 187 E CB -0.142 29.543 29.700 -0.024 0.000 0.743 187 E HN 0.346 nan 8.360 nan 0.000 0.453 188 V N 0.683 120.616 119.914 0.032 0.000 2.358 188 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 188 V C 2.388 178.589 176.094 0.179 0.000 1.047 188 V CA 2.054 64.421 62.300 0.112 0.000 1.035 188 V CB -0.709 31.256 31.823 0.237 0.000 0.658 188 V HN 0.347 nan 8.190 nan 0.000 0.452 189 T N -0.161 114.503 114.554 0.183 0.000 2.746 189 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 189 T C 2.002 176.817 174.700 0.192 0.000 1.039 189 T CA 1.816 64.057 62.100 0.235 0.000 1.142 189 T CB -0.223 68.703 68.868 0.096 0.000 0.866 189 T HN 0.331 nan 8.240 nan 0.000 0.444 190 K N 1.699 122.143 120.400 0.073 0.000 2.057 190 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 190 K C 2.146 178.772 176.600 0.043 0.000 1.049 190 K CA 1.526 57.848 56.287 0.058 0.000 0.931 190 K CB -0.286 32.211 32.500 -0.006 0.000 0.714 190 K HN 0.098 nan 8.250 nan 0.000 0.440 191 K N -0.159 120.152 120.400 -0.148 0.000 2.026 191 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 191 K C 1.894 178.376 176.600 -0.197 0.000 1.048 191 K CA 1.799 57.846 56.287 -0.401 0.000 0.929 191 K CB -0.638 31.188 32.500 -1.124 0.000 0.713 191 K HN 0.227 nan 8.250 nan 0.000 0.439 192 F N -0.716 119.255 119.950 0.035 0.000 2.126 192 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 192 F C 2.201 178.069 175.800 0.113 0.000 1.096 192 F CA 1.483 59.594 58.000 0.185 0.000 1.255 192 F CB -0.420 38.717 39.000 0.228 0.000 0.997 192 F HN 0.129 nan 8.300 nan 0.000 0.479 193 Y N 0.964 121.385 120.300 0.201 0.000 2.089 193 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 193 Y C 2.788 178.728 175.900 0.066 0.000 1.139 193 Y CA 1.871 60.033 58.100 0.103 0.000 1.123 193 Y CB -0.551 37.944 38.460 0.060 0.000 0.980 193 Y HN 0.055 nan 8.280 nan 0.000 0.493 194 S N -0.430 115.312 115.700 0.070 0.000 2.507 194 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 194 S C 1.684 176.249 174.600 -0.058 0.000 0.988 194 S CA 1.345 59.525 58.200 -0.033 0.000 0.944 194 S CB -0.543 62.666 63.200 0.016 0.000 0.762 194 S HN 0.587 nan 8.310 nan 0.000 0.526 195 M N 0.342 119.934 119.600 -0.013 0.000 2.541 195 M HA 0.261 4.741 4.480 -0.000 0.000 0.252 195 M C 1.730 178.040 176.300 0.016 0.000 1.125 195 M CA 0.841 56.153 55.300 0.020 0.000 1.091 195 M CB 0.451 33.106 32.600 0.093 0.000 1.420 195 M HN 0.663 nan 8.290 nan 0.000 0.486 196 G N -0.763 108.023 108.800 -0.024 0.000 2.738 196 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.195 196 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.195 196 G C -0.045 174.860 174.900 0.008 0.000 1.001 196 G CA -0.743 44.340 45.100 -0.028 0.000 0.759 196 G HN 0.351 nan 8.290 nan 0.000 0.494 197 C N 2.500 121.831 119.300 0.053 0.000 2.633 197 C HA 0.373 4.833 4.460 -0.000 0.000 0.415 197 C C 1.849 176.883 174.990 0.073 0.000 1.393 197 C CA 0.734 59.797 59.018 0.075 0.000 1.700 197 C CB -1.327 26.452 27.740 0.064 0.000 2.541 197 C HN 0.577 nan 8.230 nan 0.000 0.603 198 Y N 0.667 120.985 120.300 0.030 0.000 2.519 198 Y HA 0.251 4.801 4.550 -0.000 0.000 0.287 198 Y C 0.663 176.640 175.900 0.128 0.000 1.128 198 Y CA 0.481 58.618 58.100 0.062 0.000 1.282 198 Y CB -0.103 38.380 38.460 0.039 0.000 1.027 198 Y HN 0.745 nan 8.280 nan 0.000 0.551 199 E N 0.341 120.133 120.200 -0.680 0.000 2.352 199 E HA 0.537 4.887 4.350 -0.000 0.000 0.280 199 E C -2.155 174.249 176.600 -0.327 0.000 0.930 199 E CA -0.951 55.118 56.400 -0.551 0.000 0.765 199 E CB 1.657 30.780 29.700 -0.961 0.000 1.219 199 E HN 0.135 nan 8.360 nan 0.000 0.434 200 I N 2.339 122.806 120.570 -0.171 0.000 2.447 200 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 200 I C -0.269 175.778 176.117 -0.118 0.000 1.023 200 I CA -0.403 60.811 61.300 -0.144 0.000 1.083 200 I CB 1.925 39.899 38.000 -0.044 0.000 1.245 200 I HN 0.310 nan 8.210 nan 0.000 0.434 201 S N 6.489 122.124 115.700 -0.107 0.000 2.475 201 S HA 0.658 5.128 4.470 -0.000 0.000 0.281 201 S C -0.449 173.985 174.600 -0.277 0.000 1.198 201 S CA -0.510 57.650 58.200 -0.066 0.000 1.063 201 S CB 0.265 63.568 63.200 0.173 0.000 0.972 201 S HN 0.463 nan 8.310 nan 0.000 0.486 202 L N 4.997 126.093 121.223 -0.211 0.000 2.255 202 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 202 L C 0.875 177.563 176.870 -0.303 0.000 1.046 202 L CA -0.655 54.017 54.840 -0.279 0.000 0.816 202 L CB 1.026 42.995 42.059 -0.150 0.000 1.197 202 L HN 0.721 nan 8.230 nan 0.000 0.427 203 G N 0.692 109.168 108.800 -0.539 0.000 2.356 203 G HA2 0.269 4.229 3.960 -0.000 0.000 0.322 203 G HA3 0.269 4.229 3.960 -0.000 0.000 0.322 203 G C -0.676 174.015 174.900 -0.348 0.000 1.125 203 G CA -0.257 44.584 45.100 -0.432 0.000 0.885 203 G HN 0.563 nan 8.290 nan 0.000 0.467 204 D N 2.161 122.382 120.400 -0.298 0.000 2.767 204 D HA 0.099 4.739 4.640 -0.000 0.000 0.241 204 D C 2.073 178.201 176.300 -0.285 0.000 1.187 204 D CA -0.064 53.802 54.000 -0.223 0.000 0.999 204 D CB -0.075 40.657 40.800 -0.113 0.000 1.042 204 D HN 0.319 nan 8.370 nan 0.000 0.510 205 T N -0.057 114.297 114.554 -0.334 0.000 2.653 205 T HA -0.311 4.039 4.350 -0.000 0.000 0.267 205 T C 1.988 176.760 174.700 0.121 0.000 1.037 205 T CA 1.833 63.797 62.100 -0.228 0.000 1.159 205 T CB -0.603 68.149 68.868 -0.193 0.000 0.859 205 T HN 0.583 nan 8.240 nan 0.000 0.449 206 I N -1.559 119.040 120.570 0.047 0.000 3.419 206 I HA 0.499 4.669 4.170 -0.000 0.000 0.286 206 I C 1.914 178.179 176.117 0.247 0.000 1.268 206 I CA 0.294 61.690 61.300 0.160 0.000 1.414 206 I CB -0.926 37.101 38.000 0.045 0.000 1.074 206 I HN 0.458 nan 8.210 nan 0.000 0.457 207 G N 2.332 111.236 108.800 0.173 0.000 2.160 207 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 207 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 207 G C 0.785 175.767 174.900 0.137 0.000 1.008 207 G CA 0.540 45.770 45.100 0.217 0.000 0.724 207 G HN 0.666 nan 8.290 nan 0.000 0.514 208 V N -1.539 118.333 119.914 -0.070 0.000 3.623 208 V HA 0.542 4.662 4.120 -0.000 0.000 0.271 208 V C 1.604 177.577 176.094 -0.201 0.000 1.248 208 V CA 0.847 62.943 62.300 -0.339 0.000 1.156 208 V CB -0.438 31.165 31.823 -0.367 0.000 0.870 208 V HN 1.202 nan 8.190 nan 0.000 0.453 209 G N 1.515 110.257 108.800 -0.098 0.000 2.491 209 G HA2 0.444 4.404 3.960 -0.000 0.000 0.238 209 G HA3 0.444 4.404 3.960 -0.000 0.000 0.238 209 G C 0.079 174.949 174.900 -0.049 0.000 1.277 209 G CA 0.730 45.787 45.100 -0.072 0.000 0.851 209 G HN 0.774 nan 8.290 nan 0.000 0.573 210 T N -0.039 114.488 114.554 -0.045 0.000 2.916 210 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 210 T C -1.953 172.735 174.700 -0.020 0.000 1.064 210 T CA -1.631 60.453 62.100 -0.027 0.000 1.011 210 T CB 2.360 71.209 68.868 -0.033 0.000 1.152 210 T HN 0.155 nan 8.240 nan 0.000 0.510 211 P HA -0.153 nan 4.420 nan 0.000 0.217 211 P C 1.804 179.095 177.300 -0.015 0.000 1.158 211 P CA 1.933 65.027 63.100 -0.009 0.000 0.887 211 P CB -0.396 31.302 31.700 -0.003 0.000 0.792 212 G N -0.578 108.211 108.800 -0.017 0.000 2.418 212 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 212 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 212 G C 1.419 176.304 174.900 -0.025 0.000 1.158 212 G CA 0.534 45.623 45.100 -0.019 0.000 0.771 212 G HN 0.130 nan 8.290 nan 0.000 0.545 213 I N 0.776 121.328 120.570 -0.031 0.000 2.163 213 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 213 I C 2.629 178.723 176.117 -0.038 0.000 1.085 213 I CA 1.397 62.674 61.300 -0.039 0.000 1.347 213 I CB -1.017 36.953 38.000 -0.050 0.000 1.044 213 I HN 0.244 nan 8.210 nan 0.000 0.408 214 M N 1.162 120.741 119.600 -0.035 0.000 2.108 214 M HA -0.229 4.250 4.480 -0.000 0.000 0.261 214 M C 2.220 178.502 176.300 -0.030 0.000 1.066 214 M CA 1.878 57.158 55.300 -0.033 0.000 1.107 214 M CB -0.616 31.970 32.600 -0.024 0.000 1.356 214 M HN 0.106 nan 8.290 nan 0.000 0.406 215 K N -0.534 119.851 120.400 -0.025 0.000 2.057 215 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 215 K C 1.440 178.025 176.600 -0.025 0.000 1.050 215 K CA 1.823 58.096 56.287 -0.023 0.000 0.935 215 K CB -0.265 32.224 32.500 -0.018 0.000 0.715 215 K HN 0.357 nan 8.250 nan 0.000 0.439 216 D N 0.720 121.104 120.400 -0.026 0.000 2.144 216 D HA -0.195 4.444 4.640 -0.000 0.000 0.199 216 D C 1.837 178.119 176.300 -0.030 0.000 0.984 216 D CA 0.928 54.911 54.000 -0.027 0.000 0.834 216 D CB -0.078 40.706 40.800 -0.027 0.000 0.955 216 D HN 0.270 nan 8.370 nan 0.000 0.465 217 M N 0.444 120.023 119.600 -0.035 0.000 2.123 217 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 217 M C 2.044 178.321 176.300 -0.040 0.000 1.069 217 M CA 1.020 56.296 55.300 -0.040 0.000 1.133 217 M CB -0.445 32.125 32.600 -0.049 0.000 1.356 217 M HN -0.013 nan 8.290 nan 0.000 0.415 218 L N -0.530 120.670 121.223 -0.038 0.000 2.083 218 L HA -0.186 4.153 4.340 -0.000 0.000 0.209 218 L C 2.671 179.519 176.870 -0.037 0.000 1.083 218 L CA 1.392 56.209 54.840 -0.039 0.000 0.752 218 L CB -0.814 41.224 42.059 -0.034 0.000 0.899 218 L HN 0.392 nan 8.230 nan 0.000 0.433 219 S N -0.186 115.495 115.700 -0.032 0.000 2.368 219 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 219 S C 2.118 176.699 174.600 -0.032 0.000 1.030 219 S CA 1.335 59.517 58.200 -0.030 0.000 0.999 219 S CB -0.052 63.133 63.200 -0.025 0.000 0.844 219 S HN 0.444 nan 8.310 nan 0.000 0.459 220 A N 0.628 123.429 122.820 -0.032 0.000 1.898 220 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 220 A C 2.317 179.878 177.584 -0.037 0.000 1.181 220 A CA 1.652 53.670 52.037 -0.031 0.000 0.620 220 A CB -0.893 18.091 19.000 -0.028 0.000 0.819 220 A HN 0.459 nan 8.150 nan 0.000 0.442 221 V N -0.107 119.783 119.914 -0.041 0.000 2.358 221 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 221 V C 2.565 178.619 176.094 -0.067 0.000 1.047 221 V CA 2.138 64.409 62.300 -0.049 0.000 1.035 221 V CB -0.753 31.041 31.823 -0.049 0.000 0.658 221 V HN 0.572 nan 8.190 nan 0.000 0.452 222 M N -0.638 118.925 119.600 -0.061 0.000 2.358 222 M HA -0.179 4.300 4.480 -0.000 0.000 0.264 222 M C 2.269 178.529 176.300 -0.066 0.000 1.064 222 M CA 1.329 56.589 55.300 -0.068 0.000 1.093 222 M CB -0.383 32.186 32.600 -0.052 0.000 1.401 222 M HN 0.320 nan 8.290 nan 0.000 0.440 223 Q N 0.506 120.274 119.800 -0.054 0.000 2.124 223 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 223 Q C 1.554 177.520 176.000 -0.056 0.000 0.977 223 Q CA 1.328 57.103 55.803 -0.046 0.000 0.850 223 Q CB -0.196 28.520 28.738 -0.036 0.000 0.901 223 Q HN 0.643 nan 8.270 nan 0.000 0.429 224 E N -0.315 119.843 120.200 -0.070 0.000 2.372 224 E HA 0.125 4.474 4.350 -0.000 0.000 0.201 224 E C 0.049 176.556 176.600 -0.155 0.000 0.938 224 E CA 0.126 56.478 56.400 -0.081 0.000 0.944 224 E CB 1.229 30.895 29.700 -0.057 0.000 0.937 224 E HN -0.017 nan 8.360 nan 0.000 0.495 225 V N 4.300 124.088 119.914 -0.211 0.000 2.487 225 V HA 0.239 4.359 4.120 -0.000 0.000 0.298 225 V C -2.373 173.520 176.094 -0.335 0.000 1.028 225 V CA -2.156 59.895 62.300 -0.416 0.000 0.860 225 V CB 1.913 33.501 31.823 -0.392 0.000 0.991 225 V HN -0.002 nan 8.190 nan 0.000 0.427 226 P HA -0.037 nan 4.420 nan 0.000 0.264 226 P C 0.742 177.958 177.300 -0.140 0.000 1.179 226 P CA -0.045 62.942 63.100 -0.189 0.000 0.763 226 P CB 0.998 32.624 31.700 -0.122 0.000 0.806 227 L N 4.102 125.277 121.223 -0.079 0.000 2.079 227 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 227 L C 2.379 179.228 176.870 -0.034 0.000 1.081 227 L CA 2.399 57.207 54.840 -0.054 0.000 0.752 227 L CB -1.532 40.507 42.059 -0.035 0.000 0.896 227 L HN 0.502 nan 8.230 nan 0.000 0.433 228 A N -1.137 121.676 122.820 -0.012 0.000 2.121 228 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 228 A C 2.130 179.725 177.584 0.019 0.000 1.154 228 A CA 1.105 53.151 52.037 0.015 0.000 0.679 228 A CB -0.777 18.247 19.000 0.039 0.000 0.795 228 A HN 0.474 nan 8.150 nan 0.000 0.458 229 A N -1.204 121.616 122.820 -0.000 0.000 2.307 229 A HA 0.517 4.837 4.320 -0.000 0.000 0.218 229 A C 0.202 177.751 177.584 -0.058 0.000 1.228 229 A CA 0.005 52.040 52.037 -0.003 0.000 0.857 229 A CB -0.208 18.834 19.000 0.071 0.000 0.897 229 A HN 0.289 nan 8.150 nan 0.000 0.495 230 L N -0.271 120.918 121.223 -0.056 0.000 2.331 230 L HA 0.788 5.128 4.340 -0.000 0.000 0.275 230 L C 0.223 177.066 176.870 -0.045 0.000 1.022 230 L CA -0.555 54.248 54.840 -0.060 0.000 0.812 230 L CB 1.390 43.412 42.059 -0.061 0.000 1.257 230 L HN 0.213 nan 8.230 nan 0.000 0.435 231 A N 2.463 125.256 122.820 -0.046 0.000 2.498 231 A HA 0.852 5.172 4.320 -0.000 0.000 0.298 231 A C -1.502 176.075 177.584 -0.011 0.000 1.075 231 A CA -0.528 51.497 52.037 -0.019 0.000 0.714 231 A CB 1.834 20.828 19.000 -0.009 0.000 1.299 231 A HN 0.362 nan 8.150 nan 0.000 0.407 232 V N 1.325 121.247 119.914 0.014 0.000 2.628 232 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 232 V C -0.630 175.527 176.094 0.105 0.000 1.045 232 V CA -0.320 61.997 62.300 0.028 0.000 0.905 232 V CB 1.782 33.612 31.823 0.011 0.000 0.997 232 V HN 0.978 nan 8.190 nan 0.000 0.436 233 H N 3.967 123.028 119.070 -0.015 0.000 3.036 233 H HA 0.455 5.011 4.556 -0.000 0.000 0.295 233 H C -1.124 174.181 175.328 -0.039 0.000 1.124 233 H CA -0.601 55.461 56.048 0.023 0.000 1.507 233 H CB 0.769 30.612 29.762 0.135 0.000 1.591 233 H HN 0.712 nan 8.280 nan 0.000 0.510 234 C N 4.032 123.475 119.300 0.238 0.000 2.341 234 C HA 0.308 4.768 4.460 -0.000 0.000 0.338 234 C C 0.290 175.440 174.990 0.266 0.000 1.257 234 C CA -0.517 58.591 59.018 0.150 0.000 1.883 234 C CB 0.123 27.923 27.740 0.100 0.000 2.334 234 C HN 0.847 nan 8.230 nan 0.000 0.524 235 H N 0.458 119.617 119.070 0.148 0.000 2.467 235 H HA 0.140 4.696 4.556 -0.000 0.000 0.331 235 H C -0.097 175.297 175.328 0.110 0.000 1.120 235 H CA -0.243 55.886 56.048 0.134 0.000 1.270 235 H CB 1.387 31.222 29.762 0.121 0.000 1.466 235 H HN 0.638 nan 8.280 nan 0.000 0.504 236 D N 1.214 121.734 120.400 0.199 0.000 2.358 236 D HA 0.002 4.642 4.640 -0.000 0.000 0.224 236 D C 1.102 177.455 176.300 0.090 0.000 1.123 236 D CA 0.143 54.218 54.000 0.125 0.000 0.833 236 D CB 0.251 41.096 40.800 0.076 0.000 0.946 236 D HN 0.548 nan 8.370 nan 0.000 0.505 237 T N -0.419 114.200 114.554 0.108 0.000 2.680 237 T HA -0.263 4.086 4.350 -0.000 0.000 0.268 237 T C 0.986 175.593 174.700 -0.155 0.000 1.033 237 T CA 1.440 63.536 62.100 -0.007 0.000 1.152 237 T CB -0.344 68.581 68.868 0.095 0.000 0.859 237 T HN 0.387 nan 8.240 nan 0.000 0.452 238 Y N 0.124 120.446 120.300 0.037 0.000 2.555 238 Y HA 0.445 4.995 4.550 -0.000 0.000 0.259 238 Y C 1.642 177.555 175.900 0.022 0.000 1.179 238 Y CA -0.310 57.805 58.100 0.025 0.000 1.230 238 Y CB 0.343 38.817 38.460 0.022 0.000 1.146 238 Y HN 0.310 nan 8.280 nan 0.000 0.526 239 G N 0.444 109.316 108.800 0.119 0.000 2.160 239 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.251 239 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.251 239 G C 0.796 175.750 174.900 0.089 0.000 1.008 239 G CA 0.428 45.577 45.100 0.082 0.000 0.724 239 G HN 0.348 nan 8.290 nan 0.000 0.514 240 Q N -1.113 118.754 119.800 0.111 0.000 2.246 240 Q HA 0.475 4.815 4.340 -0.000 0.000 0.222 240 Q C 2.570 178.614 176.000 0.074 0.000 0.851 240 Q CA 0.922 56.775 55.803 0.083 0.000 0.945 240 Q CB 0.030 28.814 28.738 0.076 0.000 1.122 240 Q HN 0.801 nan 8.270 nan 0.000 0.508 241 A N 1.617 124.491 122.820 0.091 0.000 1.881 241 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 241 A C 2.044 179.669 177.584 0.068 0.000 1.215 241 A CA 1.855 53.947 52.037 0.092 0.000 0.648 241 A CB -0.741 18.324 19.000 0.110 0.000 0.832 241 A HN 0.324 nan 8.150 nan 0.000 0.455 242 L N -0.815 120.444 121.223 0.060 0.000 2.093 242 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 242 L C 2.712 179.607 176.870 0.042 0.000 1.085 242 L CA 2.021 56.892 54.840 0.050 0.000 0.755 242 L CB -0.712 41.378 42.059 0.051 0.000 0.904 242 L HN 0.380 nan 8.230 nan 0.000 0.435 243 A N -0.680 122.165 122.820 0.040 0.000 1.898 243 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 243 A C 2.114 179.713 177.584 0.025 0.000 1.181 243 A CA 1.900 53.956 52.037 0.031 0.000 0.620 243 A CB -0.859 18.159 19.000 0.030 0.000 0.819 243 A HN 0.638 nan 8.150 nan 0.000 0.442 244 N N -0.852 117.864 118.700 0.028 0.000 2.223 244 N HA -0.111 4.628 4.740 -0.000 0.000 0.185 244 N C 1.554 177.075 175.510 0.018 0.000 1.016 244 N CA 1.560 54.621 53.050 0.019 0.000 0.863 244 N CB -0.156 38.344 38.487 0.021 0.000 0.983 244 N HN 0.444 nan 8.380 nan 0.000 0.429 245 T N 1.621 116.191 114.554 0.027 0.000 2.777 245 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 245 T C 1.884 176.595 174.700 0.017 0.000 1.040 245 T CA 0.443 62.558 62.100 0.025 0.000 1.141 245 T CB -0.166 68.722 68.868 0.033 0.000 0.868 245 T HN 0.195 nan 8.240 nan 0.000 0.444 246 L N 0.398 121.632 121.223 0.019 0.000 2.012 246 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 246 L C 2.530 179.404 176.870 0.008 0.000 1.073 246 L CA 1.663 56.511 54.840 0.014 0.000 0.748 246 L CB -0.335 41.734 42.059 0.017 0.000 0.891 246 L HN 0.294 nan 8.230 nan 0.000 0.431 247 M N 0.114 119.718 119.600 0.006 0.000 2.082 247 M HA -0.213 4.266 4.480 -0.000 0.000 0.258 247 M C 2.221 178.519 176.300 -0.003 0.000 1.069 247 M CA 2.260 57.560 55.300 0.001 0.000 1.102 247 M CB -0.658 31.941 32.600 -0.002 0.000 1.336 247 M HN 0.304 nan 8.290 nan 0.000 0.404 248 A N -0.094 122.724 122.820 -0.002 0.000 1.883 248 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 248 A C 2.202 179.784 177.584 -0.004 0.000 1.186 248 A CA 1.960 53.993 52.037 -0.006 0.000 0.624 248 A CB -1.197 17.801 19.000 -0.004 0.000 0.822 248 A HN 0.598 nan 8.150 nan 0.000 0.444 249 L N -0.798 120.425 121.223 0.001 0.000 2.042 249 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 249 L C 2.802 179.672 176.870 -0.000 0.000 1.076 249 L CA 1.721 56.562 54.840 0.002 0.000 0.749 249 L CB -0.697 41.365 42.059 0.005 0.000 0.893 249 L HN 0.512 nan 8.230 nan 0.000 0.432 250 Q N -0.857 118.943 119.800 -0.001 0.000 2.364 250 Q HA -0.114 4.226 4.340 -0.000 0.000 0.207 250 Q C 1.935 177.932 176.000 -0.005 0.000 0.970 250 Q CA 0.909 56.710 55.803 -0.002 0.000 0.888 250 Q CB 0.021 28.758 28.738 -0.002 0.000 0.951 250 Q HN 0.507 nan 8.270 nan 0.000 0.469 251 M N -1.582 118.014 119.600 -0.008 0.000 2.495 251 M HA 0.150 4.629 4.480 -0.000 0.000 0.237 251 M C 1.036 177.329 176.300 -0.012 0.000 1.131 251 M CA 0.893 56.186 55.300 -0.011 0.000 1.032 251 M CB 0.772 33.362 32.600 -0.015 0.000 1.513 251 M HN 0.415 nan 8.290 nan 0.000 0.488 252 G N 0.328 109.123 108.800 -0.008 0.000 2.201 252 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 252 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 252 G C 0.154 175.050 174.900 -0.007 0.000 0.994 252 G CA -0.184 44.911 45.100 -0.007 0.000 0.644 252 G HN 0.278 nan 8.290 nan 0.000 0.508 253 V N 2.216 122.125 119.914 -0.009 0.000 2.599 253 V HA 0.411 4.530 4.120 -0.000 0.000 0.300 253 V C 1.523 177.618 176.094 0.001 0.000 1.034 253 V CA 1.374 63.669 62.300 -0.008 0.000 1.115 253 V CB 1.475 33.292 31.823 -0.011 0.000 0.934 253 V HN 0.988 nan 8.190 nan 0.000 0.485 254 S N 2.704 118.407 115.700 0.005 0.000 2.629 254 S HA 0.273 4.743 4.470 -0.000 0.000 0.236 254 S C -0.115 174.496 174.600 0.018 0.000 1.010 254 S CA 0.012 58.221 58.200 0.015 0.000 0.981 254 S CB 0.813 64.026 63.200 0.022 0.000 0.919 254 S HN 0.834 nan 8.310 nan 0.000 0.514 255 V N 0.679 120.600 119.914 0.012 0.000 2.577 255 V HA 0.897 5.017 4.120 -0.000 0.000 0.303 255 V C -0.920 175.179 176.094 0.009 0.000 1.042 255 V CA -0.435 61.873 62.300 0.013 0.000 0.872 255 V CB 1.625 33.458 31.823 0.017 0.000 0.998 255 V HN 0.538 nan 8.190 nan 0.000 0.423 256 V N 4.240 124.158 119.914 0.007 0.000 2.841 256 V HA 0.739 4.859 4.120 -0.000 0.000 0.310 256 V C -1.084 175.003 176.094 -0.011 0.000 1.090 256 V CA -0.420 61.885 62.300 0.007 0.000 0.930 256 V CB 2.239 34.069 31.823 0.011 0.000 1.014 256 V HN 0.949 nan 8.190 nan 0.000 0.425 257 D N 3.773 124.157 120.400 -0.027 0.000 2.255 257 D HA 0.761 5.401 4.640 -0.000 0.000 0.249 257 D C -0.034 176.180 176.300 -0.143 0.000 1.078 257 D CA 0.425 54.353 54.000 -0.119 0.000 0.896 257 D CB 1.700 42.346 40.800 -0.256 0.000 1.194 257 D HN 1.126 nan 8.370 nan 0.000 0.429 258 S N -0.490 115.129 115.700 -0.135 0.000 2.567 258 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 258 S C -1.020 173.541 174.600 -0.065 0.000 1.152 258 S CA -1.012 57.140 58.200 -0.079 0.000 0.835 258 S CB 1.716 64.900 63.200 -0.028 0.000 1.115 258 S HN 0.189 nan 8.310 nan 0.000 0.459 259 S N 0.859 116.540 115.700 -0.031 0.000 2.482 259 S HA 0.591 5.061 4.470 -0.000 0.000 0.303 259 S C 1.197 175.794 174.600 -0.006 0.000 1.091 259 S CA -0.433 57.757 58.200 -0.017 0.000 1.057 259 S CB 0.829 64.025 63.200 -0.006 0.000 1.031 259 S HN 1.001 nan 8.310 nan 0.000 0.485 260 V N 4.426 124.339 119.914 -0.001 0.000 2.289 260 V HA -0.298 3.822 4.120 -0.000 0.000 0.243 260 V C 2.245 178.341 176.094 0.003 0.000 1.004 260 V CA 2.424 64.727 62.300 0.005 0.000 1.049 260 V CB -1.370 30.463 31.823 0.016 0.000 0.692 260 V HN 1.048 nan 8.190 nan 0.000 0.500 261 A N 0.011 122.832 122.820 0.001 0.000 2.412 261 A HA 0.493 4.813 4.320 -0.000 0.000 0.253 261 A C 1.574 179.151 177.584 -0.011 0.000 1.334 261 A CA 0.811 52.845 52.037 -0.005 0.000 0.929 261 A CB -0.841 18.154 19.000 -0.008 0.000 0.983 261 A HN 2.014 nan 8.150 nan 0.000 0.508 262 G N -0.636 108.159 108.800 -0.007 0.000 2.160 262 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 262 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 262 G C 0.132 175.020 174.900 -0.019 0.000 1.022 262 G CA 0.235 45.330 45.100 -0.009 0.000 0.741 262 G HN 0.496 nan 8.290 nan 0.000 0.508 263 L N -0.277 120.936 121.223 -0.017 0.000 2.483 263 L HA 0.461 4.801 4.340 -0.000 0.000 0.275 263 L C 1.533 178.387 176.870 -0.026 0.000 1.220 263 L CA 1.334 56.160 54.840 -0.023 0.000 0.833 263 L CB 0.448 42.497 42.059 -0.017 0.000 1.102 263 L HN 1.258 nan 8.230 nan 0.000 0.490 264 G N 0.843 109.622 108.800 -0.036 0.000 2.428 264 G HA2 0.352 4.312 3.960 -0.000 0.000 0.202 264 G HA3 0.352 4.312 3.960 -0.000 0.000 0.202 264 G C -0.355 174.493 174.900 -0.087 0.000 1.247 264 G CA -0.317 44.757 45.100 -0.044 0.000 1.020 264 G HN 1.388 nan 8.290 nan 0.000 0.529 265 G N -2.578 106.135 108.800 -0.144 0.000 2.329 265 G HA2 0.573 4.533 3.960 -0.000 0.000 0.308 265 G HA3 0.573 4.533 3.960 -0.000 0.000 0.308 265 G C 0.030 174.844 174.900 -0.143 0.000 1.587 265 G CA 0.524 45.516 45.100 -0.181 0.000 0.978 265 G HN 2.558 nan 8.290 nan 0.000 0.685 266 C N 0.896 120.128 119.300 -0.113 0.000 2.415 266 C HA 0.720 5.179 4.460 -0.000 0.000 0.369 266 C C -1.000 174.018 174.990 0.046 0.000 1.279 266 C CA -1.696 57.373 59.018 0.086 0.000 1.886 266 C CB 1.135 29.020 27.740 0.241 0.000 2.468 266 C HN 0.511 nan 8.230 nan 0.000 0.553 267 P HA 0.078 nan 4.420 nan 0.000 0.258 267 P C -0.456 176.558 177.300 -0.476 0.000 1.319 267 P CA 0.806 63.738 63.100 -0.280 0.000 0.785 267 P CB -0.447 31.025 31.700 -0.380 0.000 1.252 268 Y N -0.824 119.500 120.300 0.039 0.000 2.713 268 Y HA 0.671 5.221 4.550 -0.000 0.000 0.269 268 Y C 0.862 176.777 175.900 0.026 0.000 1.106 268 Y CA -0.473 57.644 58.100 0.028 0.000 1.174 268 Y CB 0.315 38.786 38.460 0.018 0.000 1.186 268 Y HN -0.082 nan 8.280 nan 0.000 0.555 273 S N -1.104 114.542 115.700 -0.090 0.000 2.719 273 S HA 0.798 5.268 4.470 -0.000 0.000 0.285 273 S C 0.717 175.256 174.600 -0.103 0.000 1.137 273 S CA 0.335 58.488 58.200 -0.079 0.000 1.012 273 S CB 1.199 64.364 63.200 -0.057 0.000 1.134 273 S HN 2.101 nan 8.310 nan 0.000 0.544 274 G N 0.085 108.809 108.800 -0.126 0.000 2.665 274 G HA2 0.297 4.257 3.960 -0.000 0.000 0.204 274 G HA3 0.297 4.257 3.960 -0.000 0.000 0.204 274 G C -0.297 174.470 174.900 -0.222 0.000 1.883 274 G CA -0.542 44.390 45.100 -0.279 0.000 0.734 274 G HN 0.632 nan 8.290 nan 0.000 0.811 275 N N 0.665 119.295 118.700 -0.117 0.000 2.444 275 N HA 0.183 4.922 4.740 -0.000 0.000 0.255 275 N C -0.452 175.114 175.510 0.093 0.000 1.255 275 N CA -0.359 52.761 53.050 0.117 0.000 0.933 275 N CB 1.756 40.306 38.487 0.105 0.000 1.143 275 N HN 0.225 nan 8.380 nan 0.000 0.453 276 L N 1.534 122.834 121.223 0.127 0.000 2.410 276 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 276 L C 0.106 177.000 176.870 0.040 0.000 1.144 276 L CA -0.326 54.561 54.840 0.078 0.000 0.863 276 L CB -0.020 42.087 42.059 0.081 0.000 1.140 276 L HN 0.556 nan 8.230 nan 0.000 0.463 277 A N 3.830 126.666 122.820 0.026 0.000 2.454 277 A HA 0.298 4.617 4.320 -0.000 0.000 0.260 277 A C 1.264 178.857 177.584 0.015 0.000 1.106 277 A CA 0.352 52.396 52.037 0.013 0.000 0.780 277 A CB -0.189 18.814 19.000 0.004 0.000 1.044 277 A HN 0.956 nan 8.150 nan 0.000 0.498 278 T N 2.304 116.863 114.554 0.007 0.000 2.803 278 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 278 T C 1.485 176.196 174.700 0.018 0.000 1.052 278 T CA 2.277 64.381 62.100 0.006 0.000 1.136 278 T CB -0.150 68.716 68.868 -0.004 0.000 0.864 278 T HN 0.818 nan 8.240 nan 0.000 0.467 279 E N 1.129 121.341 120.200 0.019 0.000 2.106 279 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 279 E C 1.960 178.595 176.600 0.059 0.000 0.984 279 E CA 0.940 57.359 56.400 0.032 0.000 0.806 279 E CB -0.188 29.521 29.700 0.014 0.000 0.750 279 E HN 0.411 nan 8.360 nan 0.000 0.458 280 D N -0.046 120.378 120.400 0.041 0.000 2.149 280 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 280 D C 1.781 178.147 176.300 0.110 0.000 0.972 280 D CA 0.421 54.458 54.000 0.061 0.000 0.835 280 D CB -0.167 40.646 40.800 0.022 0.000 0.966 280 D HN 0.084 nan 8.370 nan 0.000 0.476 281 L N 1.001 122.266 121.223 0.070 0.000 2.027 281 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 281 L C 2.251 179.155 176.870 0.056 0.000 1.074 281 L CA 1.379 56.254 54.840 0.057 0.000 0.745 281 L CB -0.760 41.317 42.059 0.031 0.000 0.898 281 L HN 0.083 nan 8.230 nan 0.000 0.433 282 V N -2.076 117.869 119.914 0.052 0.000 2.490 282 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 282 V C 2.401 178.527 176.094 0.054 0.000 1.061 282 V CA 1.835 64.153 62.300 0.030 0.000 1.064 282 V CB -1.665 30.168 31.823 0.017 0.000 0.670 282 V HN 0.600 nan 8.190 nan 0.000 0.461 283 Y N 0.800 121.092 120.300 -0.013 0.000 2.097 283 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 283 Y C 2.694 178.590 175.900 -0.006 0.000 1.152 283 Y CA 2.781 60.876 58.100 -0.008 0.000 1.136 283 Y CB -0.232 38.225 38.460 -0.004 0.000 0.975 283 Y HN 0.267 nan 8.280 nan 0.000 0.498 284 M N -0.580 119.072 119.600 0.087 0.000 2.086 284 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 284 M C 1.974 178.234 176.300 -0.067 0.000 1.067 284 M CA 1.895 57.195 55.300 -0.001 0.000 1.116 284 M CB -0.323 32.316 32.600 0.064 0.000 1.348 284 M HN 0.423 nan 8.290 nan 0.000 0.407 285 L N -0.158 121.041 121.223 -0.039 0.000 2.046 285 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 285 L C 2.291 179.115 176.870 -0.077 0.000 1.077 285 L CA 1.564 56.376 54.840 -0.045 0.000 0.747 285 L CB -0.877 41.163 42.059 -0.032 0.000 0.896 285 L HN 0.391 nan 8.230 nan 0.000 0.432 286 E N 0.085 120.217 120.200 -0.112 0.000 2.085 286 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 286 E C 2.208 178.714 176.600 -0.156 0.000 0.994 286 E CA 1.103 57.426 56.400 -0.129 0.000 0.801 286 E CB -0.310 29.300 29.700 -0.150 0.000 0.743 286 E HN 0.567 nan 8.360 nan 0.000 0.453 287 G N 1.062 109.718 108.800 -0.240 0.000 2.442 287 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.219 287 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.219 287 G C 1.309 176.143 174.900 -0.111 0.000 1.141 287 G CA 0.302 45.275 45.100 -0.211 0.000 0.763 287 G HN 0.113 nan 8.290 nan 0.000 0.554 288 L N 1.178 122.350 121.223 -0.085 0.000 2.627 288 L HA 0.184 4.524 4.340 -0.000 0.000 0.233 288 L C 2.030 178.881 176.870 -0.032 0.000 1.144 288 L CA 0.967 55.779 54.840 -0.046 0.000 0.892 288 L CB -1.173 40.867 42.059 -0.031 0.000 1.039 288 L HN 0.414 nan 8.230 nan 0.000 0.442 289 G N 1.193 109.969 108.800 -0.039 0.000 2.258 289 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.274 289 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.274 289 G C 0.388 175.290 174.900 0.004 0.000 1.021 289 G CA 0.164 45.253 45.100 -0.018 0.000 0.798 289 G HN 0.398 nan 8.290 nan 0.000 0.507 290 I N 0.364 120.933 120.570 -0.002 0.000 2.331 290 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 290 I C 0.927 177.066 176.117 0.037 0.000 0.998 290 I CA -1.140 60.174 61.300 0.023 0.000 1.267 290 I CB 0.931 38.936 38.000 0.008 0.000 1.386 290 I HN 0.281 nan 8.210 nan 0.000 0.476 291 H N 4.889 123.952 119.070 -0.012 0.000 2.928 291 H HA 0.035 4.591 4.556 -0.000 0.000 0.338 291 H C 0.858 176.182 175.328 -0.007 0.000 1.047 291 H CA 0.873 56.916 56.048 -0.009 0.000 1.435 291 H CB 0.927 30.686 29.762 -0.005 0.000 1.428 291 H HN 0.734 nan 8.280 nan 0.000 0.590 292 T N 0.138 114.305 114.554 -0.646 0.000 3.048 292 T HA 0.198 4.548 4.350 -0.000 0.000 0.254 292 T C 1.619 175.984 174.700 -0.557 0.000 0.942 292 T CA 0.348 62.190 62.100 -0.430 0.000 0.931 292 T CB -0.261 68.482 68.868 -0.208 0.000 1.220 292 T HN 0.958 nan 8.240 nan 0.000 0.503 293 G N 1.308 109.654 108.800 -0.757 0.000 2.153 293 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.252 293 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.252 293 G C 0.016 174.830 174.900 -0.144 0.000 0.994 293 G CA 0.252 45.146 45.100 -0.343 0.000 0.698 293 G HN 0.871 nan 8.290 nan 0.000 0.521 294 V N 0.909 120.735 119.914 -0.147 0.000 2.483 294 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 294 V C 0.365 176.428 176.094 -0.052 0.000 1.035 294 V CA -1.135 61.116 62.300 -0.081 0.000 0.896 294 V CB 1.873 33.652 31.823 -0.074 0.000 0.986 294 V HN 0.372 nan 8.190 nan 0.000 0.447 295 N N 3.773 122.455 118.700 -0.030 0.000 2.469 295 N HA 0.082 4.822 4.740 -0.000 0.000 0.239 295 N C 0.743 176.251 175.510 -0.005 0.000 1.053 295 N CA -0.418 52.624 53.050 -0.012 0.000 0.937 295 N CB 1.336 39.821 38.487 -0.003 0.000 1.163 295 N HN 0.657 nan 8.380 nan 0.000 0.509 296 L N 4.645 125.870 121.223 0.004 0.000 2.043 296 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 296 L C 2.234 179.116 176.870 0.020 0.000 1.075 296 L CA 1.969 56.820 54.840 0.019 0.000 0.752 296 L CB -0.598 41.486 42.059 0.042 0.000 0.891 296 L HN 0.698 nan 8.230 nan 0.000 0.432 297 Q N -0.892 118.920 119.800 0.019 0.000 2.119 297 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 297 Q C 2.123 178.131 176.000 0.014 0.000 0.972 297 Q CA 1.448 57.262 55.803 0.018 0.000 0.847 297 Q CB 0.019 28.768 28.738 0.018 0.000 0.903 297 Q HN 0.525 nan 8.270 nan 0.000 0.433 298 K N 0.189 120.594 120.400 0.009 0.000 2.211 298 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 298 K C 2.024 178.625 176.600 0.002 0.000 1.050 298 K CA 0.592 56.881 56.287 0.003 0.000 0.945 298 K CB 0.006 32.505 32.500 -0.002 0.000 0.732 298 K HN 0.300 nan 8.250 nan 0.000 0.451 299 L N 0.961 122.186 121.223 0.003 0.000 2.072 299 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 299 L C 2.074 178.953 176.870 0.016 0.000 1.079 299 L CA 1.003 55.845 54.840 0.004 0.000 0.752 299 L CB -0.092 41.968 42.059 0.003 0.000 0.906 299 L HN 0.185 nan 8.230 nan 0.000 0.436 300 L N -0.287 120.947 121.223 0.017 0.000 2.127 300 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 300 L C 2.425 179.314 176.870 0.031 0.000 1.089 300 L CA 1.333 56.186 54.840 0.020 0.000 0.757 300 L CB -0.402 41.666 42.059 0.016 0.000 0.899 300 L HN 0.320 nan 8.230 nan 0.000 0.434 301 E N -0.027 120.191 120.200 0.030 0.000 2.028 301 E HA -0.217 4.132 4.350 -0.000 0.000 0.191 301 E C 2.345 178.988 176.600 0.072 0.000 0.988 301 E CA 1.161 57.586 56.400 0.041 0.000 0.799 301 E CB -0.213 29.500 29.700 0.021 0.000 0.755 301 E HN 0.492 nan 8.360 nan 0.000 0.447 302 A N 1.109 123.963 122.820 0.057 0.000 1.940 302 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 302 A C 2.393 180.061 177.584 0.140 0.000 1.176 302 A CA 1.841 53.936 52.037 0.096 0.000 0.631 302 A CB -1.191 17.838 19.000 0.048 0.000 0.814 302 A HN 0.379 nan 8.150 nan 0.000 0.446 303 G N -0.195 108.653 108.800 0.080 0.000 2.418 303 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 303 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 303 G C 1.483 176.418 174.900 0.058 0.000 1.158 303 G CA 1.271 46.406 45.100 0.058 0.000 0.771 303 G HN 0.631 nan 8.290 nan 0.000 0.545 304 N N -0.274 118.468 118.700 0.070 0.000 2.120 304 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 304 N C 1.829 177.389 175.510 0.082 0.000 1.024 304 N CA 1.180 54.265 53.050 0.059 0.000 0.852 304 N CB -0.336 38.187 38.487 0.061 0.000 1.003 304 N HN 0.244 nan 8.380 nan 0.000 0.424 305 F N 0.639 120.585 119.950 -0.007 0.000 2.095 305 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 305 F C 2.011 177.807 175.800 -0.008 0.000 1.104 305 F CA 1.143 59.139 58.000 -0.006 0.000 1.232 305 F CB -0.665 38.333 39.000 -0.004 0.000 0.987 305 F HN 0.143 nan 8.300 nan 0.000 0.475 306 I N -0.123 120.349 120.570 -0.163 0.000 2.353 306 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 306 I C 2.294 178.285 176.117 -0.210 0.000 1.119 306 I CA 1.246 62.382 61.300 -0.273 0.000 1.417 306 I CB -0.942 37.025 38.000 -0.055 0.000 1.078 306 I HN 0.327 nan 8.210 nan 0.000 0.421 307 C N 0.304 119.534 119.300 -0.117 0.000 2.446 307 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 307 C C 2.690 177.613 174.990 -0.111 0.000 1.275 307 C CA 0.629 59.593 59.018 -0.090 0.000 1.727 307 C CB -1.082 26.628 27.740 -0.049 0.000 2.010 307 C HN 0.524 nan 8.230 nan 0.000 0.486 308 Q N 0.594 120.321 119.800 -0.123 0.000 2.170 308 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 308 Q C 2.417 178.319 176.000 -0.164 0.000 0.976 308 Q CA 1.723 57.458 55.803 -0.113 0.000 0.858 308 Q CB -0.507 28.183 28.738 -0.080 0.000 0.907 308 Q HN 0.753 nan 8.270 nan 0.000 0.433 309 A N -0.017 122.634 122.820 -0.281 0.000 2.067 309 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 309 A C 1.780 179.251 177.584 -0.189 0.000 1.156 309 A CA 0.742 52.599 52.037 -0.300 0.000 0.683 309 A CB 0.031 18.708 19.000 -0.538 0.000 0.808 309 A HN 0.200 nan 8.150 nan 0.000 0.455 310 L N -0.763 120.365 121.223 -0.159 0.000 2.590 310 L HA 0.213 4.553 4.340 -0.000 0.000 0.227 310 L C 0.582 177.403 176.870 -0.081 0.000 1.099 310 L CA 0.302 55.078 54.840 -0.107 0.000 0.872 310 L CB -0.888 41.114 42.059 -0.095 0.000 1.088 310 L HN 0.579 nan 8.230 nan 0.000 0.479 311 N N 1.866 120.517 118.700 -0.082 0.000 2.663 311 N HA -0.225 4.515 4.740 -0.000 0.000 0.263 311 N C -0.518 174.961 175.510 -0.052 0.000 1.109 311 N CA 0.763 53.776 53.050 -0.061 0.000 0.701 311 N CB -0.303 38.152 38.487 -0.052 0.000 0.879 311 N HN 0.534 nan 8.380 nan 0.000 0.550 312 R N -0.396 120.074 120.500 -0.052 0.000 2.644 312 R HA 0.404 4.744 4.340 -0.000 0.000 0.257 312 R C -1.104 175.172 176.300 -0.040 0.000 1.082 312 R CA -1.028 55.046 56.100 -0.044 0.000 0.927 312 R CB 0.354 30.626 30.300 -0.046 0.000 1.258 312 R HN -0.141 nan 8.270 nan 0.000 0.459 313 K N 1.306 121.685 120.400 -0.034 0.000 2.355 313 K HA 0.165 4.485 4.320 -0.000 0.000 0.270 313 K C 0.040 176.622 176.600 -0.031 0.000 1.003 313 K CA -0.193 56.076 56.287 -0.030 0.000 0.957 313 K CB 0.956 33.440 32.500 -0.028 0.000 0.939 313 K HN 0.774 nan 8.250 nan 0.000 0.482 314 T N 0.242 114.780 114.554 -0.027 0.000 2.926 314 T HA 0.034 4.384 4.350 -0.000 0.000 0.307 314 T C 0.956 175.641 174.700 -0.026 0.000 1.059 314 T CA -0.135 61.950 62.100 -0.024 0.000 1.122 314 T CB 0.352 69.209 68.868 -0.019 0.000 0.972 314 T HN 0.455 nan 8.240 nan 0.000 0.545 315 S N 2.405 118.090 115.700 -0.025 0.000 2.524 315 S HA 0.134 4.604 4.470 -0.000 0.000 0.216 315 S C 0.926 175.512 174.600 -0.024 0.000 0.987 315 S CA -0.171 58.013 58.200 -0.025 0.000 0.909 315 S CB 0.094 63.279 63.200 -0.025 0.000 0.781 315 S HN 0.791 nan 8.310 nan 0.000 0.521 316 S N 2.030 117.717 115.700 -0.022 0.000 2.498 316 S HA 0.112 4.582 4.470 -0.000 0.000 0.281 316 S C 1.236 175.812 174.600 -0.041 0.000 1.265 316 S CA -0.439 57.746 58.200 -0.026 0.000 1.071 316 S CB 0.345 63.533 63.200 -0.021 0.000 0.894 316 S HN 0.107 nan 8.310 nan 0.000 0.491 317 K N 4.069 124.438 120.400 -0.052 0.000 2.062 317 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 317 K C 2.106 178.643 176.600 -0.106 0.000 1.051 317 K CA 0.995 57.239 56.287 -0.072 0.000 0.941 317 K CB -0.858 31.597 32.500 -0.076 0.000 0.719 317 K HN 0.581 nan 8.250 nan 0.000 0.440 318 V N 1.921 121.754 119.914 -0.135 0.000 2.332 318 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 318 V C 2.521 178.554 176.094 -0.103 0.000 1.055 318 V CA 2.084 64.275 62.300 -0.181 0.000 1.038 318 V CB -0.888 30.834 31.823 -0.168 0.000 0.651 318 V HN 0.289 nan 8.190 nan 0.000 0.450 319 A N -0.745 122.038 122.820 -0.062 0.000 1.877 319 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 319 A C 2.189 179.750 177.584 -0.039 0.000 1.186 319 A CA 2.005 54.020 52.037 -0.037 0.000 0.620 319 A CB -0.484 18.502 19.000 -0.023 0.000 0.822 319 A HN 0.639 nan 8.150 nan 0.000 0.443 320 Q N -0.588 119.185 119.800 -0.045 0.000 2.020 320 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 320 Q C 2.418 178.392 176.000 -0.045 0.000 0.982 320 Q CA 1.522 57.300 55.803 -0.040 0.000 0.838 320 Q CB -0.446 28.267 28.738 -0.041 0.000 0.899 320 Q HN 0.661 nan 8.270 nan 0.000 0.423 321 A N 0.477 123.259 122.820 -0.064 0.000 2.024 321 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 321 A C 2.071 179.624 177.584 -0.051 0.000 1.164 321 A CA 1.859 53.856 52.037 -0.066 0.000 0.643 321 A CB -0.689 18.248 19.000 -0.106 0.000 0.806 321 A HN 0.331 nan 8.150 nan 0.000 0.451 322 T N -2.177 112.349 114.554 -0.048 0.000 2.697 322 T HA 0.183 4.533 4.350 -0.000 0.000 0.244 322 T C 0.786 175.476 174.700 -0.017 0.000 1.090 322 T CA 1.195 63.279 62.100 -0.028 0.000 1.255 322 T CB -0.411 68.444 68.868 -0.022 0.000 0.931 322 T HN 0.636 nan 8.240 nan 0.000 0.406 323 C N 0.000 119.292 119.300 -0.014 0.000 2.653 323 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 323 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 323 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568