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 2cw6_1_F DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPRDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NXXCSIEESF 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 0.000 174.696 174.700 -0.006 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 -0.006 0.000 0.612 29 L N 5.511 126.732 121.223 -0.004 0.000 2.426 29 L HA 0.430 4.770 4.340 0.000 0.000 0.271 29 L C -1.430 175.440 176.870 -0.000 0.000 1.169 29 L CA -1.616 53.223 54.840 -0.003 0.000 0.836 29 L CB 0.471 42.529 42.059 -0.002 0.000 1.112 29 L HN 0.554 nan 8.230 nan 0.000 0.465 30 P HA 0.124 nan 4.420 nan 0.000 0.275 30 P C -0.393 176.915 177.300 0.014 0.000 1.228 30 P CA -0.570 62.534 63.100 0.006 0.000 0.786 30 P CB 1.079 32.782 31.700 0.005 0.000 0.927 31 K N 1.568 121.980 120.400 0.018 0.000 2.211 31 K HA -0.057 4.264 4.320 0.000 0.000 0.203 31 K C 1.248 177.881 176.600 0.056 0.000 1.050 31 K CA 1.215 57.519 56.287 0.027 0.000 0.945 31 K CB -0.041 32.470 32.500 0.019 0.000 0.732 31 K HN 0.651 nan 8.250 nan 0.000 0.451 32 R N -1.131 119.405 120.500 0.061 0.000 2.799 32 R HA 0.634 4.974 4.340 0.000 0.000 0.270 32 R C -1.090 175.238 176.300 0.046 0.000 1.010 32 R CA -0.869 55.288 56.100 0.096 0.000 0.916 32 R CB 1.526 31.929 30.300 0.172 0.000 1.228 32 R HN -0.255 nan 8.270 nan 0.000 0.469 33 V N 0.788 120.713 119.914 0.018 0.000 2.888 33 V HA 0.396 4.516 4.120 0.000 0.000 0.309 33 V C -0.832 175.249 176.094 -0.022 0.000 1.114 33 V CA -0.941 61.356 62.300 -0.005 0.000 0.940 33 V CB 2.327 34.141 31.823 -0.015 0.000 1.021 33 V HN 0.684 nan 8.190 nan 0.000 0.426 34 K N 4.585 124.978 120.400 -0.011 0.000 2.281 34 K HA 0.571 4.891 4.320 0.000 0.000 0.272 34 K C -1.051 175.540 176.600 -0.014 0.000 1.048 34 K CA -0.410 55.869 56.287 -0.013 0.000 0.898 34 K CB 0.769 33.271 32.500 0.003 0.000 1.128 34 K HN 0.614 nan 8.250 nan 0.000 0.460 35 I N 4.383 124.939 120.570 -0.023 0.000 2.342 35 I HA 0.141 4.311 4.170 0.000 0.000 0.291 35 I C -0.211 175.907 176.117 0.002 0.000 1.010 35 I CA -0.973 60.322 61.300 -0.008 0.000 1.308 35 I CB 1.718 39.708 38.000 -0.018 0.000 1.400 35 I HN 0.185 nan 8.210 nan 0.000 0.488 36 V N 5.594 125.526 119.914 0.030 0.000 2.328 36 V HA 0.170 4.290 4.120 0.000 0.000 0.278 36 V C 0.117 176.255 176.094 0.074 0.000 1.021 36 V CA -0.604 61.724 62.300 0.047 0.000 0.838 36 V CB 1.327 33.191 31.823 0.068 0.000 0.999 36 V HN 0.637 nan 8.190 nan 0.000 0.447 37 E N 4.437 124.668 120.200 0.051 0.000 2.129 37 E HA 0.213 4.563 4.350 0.000 0.000 0.283 37 E C 0.376 177.034 176.600 0.096 0.000 1.080 37 E CA -0.223 56.214 56.400 0.061 0.000 0.867 37 E CB 1.211 30.930 29.700 0.031 0.000 1.056 37 E HN 0.548 nan 8.360 nan 0.000 0.404 38 V N 2.495 122.484 119.914 0.124 0.000 3.214 38 V HA 0.449 4.569 4.120 0.000 0.000 0.330 38 V C 1.252 177.410 176.094 0.105 0.000 1.403 38 V CA 0.430 62.819 62.300 0.147 0.000 1.143 38 V CB 0.385 32.355 31.823 0.245 0.000 1.098 38 V HN 0.544 nan 8.190 nan 0.000 0.463 39 G N 2.268 111.114 108.800 0.077 0.000 2.404 39 G HA2 -0.039 3.921 3.960 0.000 0.000 0.215 39 G HA3 -0.039 3.921 3.960 0.000 0.000 0.215 39 G C -0.100 174.832 174.900 0.054 0.000 1.174 39 G CA 1.072 46.204 45.100 0.053 0.000 0.780 39 G HN 0.638 nan 8.290 nan 0.000 0.537 40 P HA 0.089 nan 4.420 nan 0.000 0.271 40 P C 0.411 177.750 177.300 0.064 0.000 1.535 40 P CA 0.607 63.748 63.100 0.069 0.000 0.820 40 P CB 0.445 32.198 31.700 0.088 0.000 1.606 41 R N -0.020 120.515 120.500 0.058 0.000 5.145 41 R HA -0.018 4.322 4.340 0.000 0.000 0.050 41 R C 1.281 177.606 176.300 0.041 0.000 0.753 41 R CA 0.618 56.749 56.100 0.052 0.000 1.635 41 R CB -0.939 29.404 30.300 0.072 0.000 1.308 41 R HN -0.099 nan 8.270 nan 0.000 0.414 42 D N 0.364 120.797 120.400 0.054 0.000 2.123 42 D HA -0.046 4.594 4.640 0.000 0.000 0.196 42 D C 1.465 177.786 176.300 0.034 0.000 0.992 42 D CA 2.069 56.100 54.000 0.051 0.000 0.833 42 D CB -0.394 40.473 40.800 0.112 0.000 0.954 42 D HN 0.448 nan 8.370 nan 0.000 0.455 43 G N 0.706 109.524 108.800 0.030 0.000 2.464 43 G HA2 -0.150 3.810 3.960 0.000 0.000 0.214 43 G HA3 -0.150 3.810 3.960 0.000 0.000 0.214 43 G C 1.587 176.485 174.900 -0.004 0.000 1.218 43 G CA 0.567 45.668 45.100 0.001 0.000 0.794 43 G HN 0.258 nan 8.290 nan 0.000 0.542 44 L N 1.087 122.314 121.223 0.005 0.000 2.042 44 L HA -0.157 4.183 4.340 0.000 0.000 0.210 44 L C 2.823 179.694 176.870 0.001 0.000 1.076 44 L CA 2.029 56.869 54.840 -0.000 0.000 0.749 44 L CB -1.464 40.599 42.059 0.005 0.000 0.893 44 L HN 0.464 nan 8.230 nan 0.000 0.432 45 Q N 0.415 120.220 119.800 0.009 0.000 2.077 45 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 45 Q C 1.000 177.005 176.000 0.008 0.000 0.989 45 Q CA 2.206 58.016 55.803 0.012 0.000 0.853 45 Q CB 0.022 28.769 28.738 0.015 0.000 0.907 45 Q HN 0.493 nan 8.270 nan 0.000 0.418 46 N N 0.678 119.380 118.700 0.002 0.000 2.322 46 N HA 0.064 4.804 4.740 0.000 0.000 0.216 46 N C -1.113 174.388 175.510 -0.014 0.000 1.144 46 N CA 0.057 53.106 53.050 -0.002 0.000 0.830 46 N CB 0.581 39.066 38.487 -0.004 0.000 1.034 46 N HN 0.195 nan 8.380 nan 0.000 0.484 47 E N 0.632 120.824 120.200 -0.013 0.000 2.197 47 E HA 0.222 4.572 4.350 0.000 0.000 0.281 47 E C 0.569 177.158 176.600 -0.017 0.000 0.995 47 E CA -0.402 55.985 56.400 -0.021 0.000 0.808 47 E CB 0.820 30.506 29.700 -0.024 0.000 1.093 47 E HN -0.042 nan 8.360 nan 0.000 0.394 48 K N 2.560 122.948 120.400 -0.021 0.000 1.980 48 K HA -0.131 4.189 4.320 0.000 0.000 0.223 48 K C 0.396 176.985 176.600 -0.017 0.000 1.052 48 K CA 1.485 57.761 56.287 -0.018 0.000 0.974 48 K CB -0.325 32.163 32.500 -0.021 0.000 0.734 48 K HN 0.562 nan 8.250 nan 0.000 0.447 49 N N 1.302 119.988 118.700 -0.024 0.000 2.467 49 N HA 0.168 4.908 4.740 0.000 0.000 0.262 49 N C 0.320 175.814 175.510 -0.026 0.000 1.234 49 N CA -0.105 52.930 53.050 -0.025 0.000 0.952 49 N CB 0.754 39.221 38.487 -0.033 0.000 1.158 49 N HN 0.248 nan 8.380 nan 0.000 0.463 50 I N -2.556 117.999 120.570 -0.025 0.000 3.205 50 I HA 0.723 4.893 4.170 0.000 0.000 0.310 50 I C -0.227 175.870 176.117 -0.033 0.000 1.089 50 I CA -1.048 60.238 61.300 -0.025 0.000 1.023 50 I CB 1.820 39.809 38.000 -0.019 0.000 1.269 50 I HN 0.268 nan 8.210 nan 0.000 0.512 51 V N -0.236 119.660 119.914 -0.030 0.000 3.040 51 V HA 0.631 4.751 4.120 0.000 0.000 0.312 51 V C 0.098 176.180 176.094 -0.019 0.000 1.115 51 V CA -0.475 61.804 62.300 -0.035 0.000 0.998 51 V CB 1.032 32.828 31.823 -0.046 0.000 1.042 51 V HN 1.017 nan 8.190 nan 0.000 0.433 52 S N 0.808 116.500 115.700 -0.013 0.000 2.572 52 S HA 0.127 4.597 4.470 0.000 0.000 0.279 52 S C 1.102 175.710 174.600 0.013 0.000 1.341 52 S CA 0.497 58.697 58.200 -0.000 0.000 1.043 52 S CB 0.797 64.003 63.200 0.009 0.000 0.887 52 S HN 0.985 nan 8.310 nan 0.000 0.516 53 T N 3.268 117.825 114.554 0.004 0.000 2.778 53 T HA -0.042 4.308 4.350 0.000 0.000 0.269 53 T C -0.698 174.021 174.700 0.032 0.000 1.050 53 T CA 1.640 63.744 62.100 0.006 0.000 1.137 53 T CB -1.251 67.610 68.868 -0.012 0.000 0.860 53 T HN 0.720 nan 8.240 nan 0.000 0.468 54 P HA 0.100 nan 4.420 nan 0.000 0.229 54 P C 1.631 179.006 177.300 0.125 0.000 1.160 54 P CA 0.409 63.547 63.100 0.064 0.000 0.777 54 P CB -0.043 31.691 31.700 0.056 0.000 0.814 55 V N 0.802 120.804 119.914 0.147 0.000 2.283 55 V HA -0.192 3.928 4.120 0.000 0.000 0.243 55 V C 2.614 178.860 176.094 0.253 0.000 1.039 55 V CA 1.862 64.318 62.300 0.259 0.000 1.016 55 V CB -0.742 31.131 31.823 0.084 0.000 0.650 55 V HN 0.055 nan 8.190 nan 0.000 0.449 56 K N -0.166 120.310 120.400 0.127 0.000 2.001 56 K HA -0.199 4.121 4.320 0.000 0.000 0.214 56 K C 1.985 178.648 176.600 0.104 0.000 1.050 56 K CA 2.189 58.536 56.287 0.100 0.000 0.934 56 K CB -0.462 32.067 32.500 0.049 0.000 0.718 56 K HN 0.397 nan 8.250 nan 0.000 0.443 57 I N 1.333 121.947 120.570 0.074 0.000 2.194 57 I HA -0.341 3.829 4.170 0.000 0.000 0.246 57 I C 2.660 178.810 176.117 0.055 0.000 1.093 57 I CA 1.406 62.737 61.300 0.052 0.000 1.355 57 I CB -0.323 37.695 38.000 0.029 0.000 1.046 57 I HN 0.237 nan 8.210 nan 0.000 0.413 58 K N 0.850 121.287 120.400 0.063 0.000 2.057 58 K HA -0.220 4.100 4.320 0.000 0.000 0.207 58 K C 2.209 178.796 176.600 -0.021 0.000 1.049 58 K CA 1.284 57.550 56.287 -0.034 0.000 0.931 58 K CB -0.083 32.315 32.500 -0.169 0.000 0.714 58 K HN 0.096 nan 8.250 nan 0.000 0.440 59 L N 1.756 123.072 121.223 0.155 0.000 1.989 59 L HA -0.170 4.170 4.340 0.000 0.000 0.211 59 L C 1.985 178.915 176.870 0.101 0.000 1.071 59 L CA 1.681 56.638 54.840 0.195 0.000 0.749 59 L CB -0.365 41.842 42.059 0.245 0.000 0.890 59 L HN 0.218 nan 8.230 nan 0.000 0.431 60 I N -0.333 120.297 120.570 0.100 0.000 2.335 60 I HA -0.297 3.873 4.170 0.000 0.000 0.251 60 I C 1.915 178.081 176.117 0.082 0.000 1.129 60 I CA 1.172 62.535 61.300 0.105 0.000 1.402 60 I CB -0.692 37.383 38.000 0.124 0.000 1.069 60 I HN 0.340 nan 8.210 nan 0.000 0.424 61 D N 0.825 121.262 120.400 0.062 0.000 2.097 61 D HA -0.152 4.488 4.640 0.000 0.000 0.197 61 D C 2.320 178.624 176.300 0.006 0.000 0.984 61 D CA 1.414 55.458 54.000 0.073 0.000 0.826 61 D CB -0.189 40.648 40.800 0.061 0.000 0.973 61 D HN 0.294 nan 8.370 nan 0.000 0.460 62 M N -0.001 119.586 119.600 -0.021 0.000 2.086 62 M HA -0.092 4.388 4.480 0.000 0.000 0.261 62 M C 2.267 178.531 176.300 -0.060 0.000 1.067 62 M CA 0.968 56.245 55.300 -0.038 0.000 1.116 62 M CB -0.231 32.346 32.600 -0.037 0.000 1.348 62 M HN -0.008 nan 8.290 nan 0.000 0.407 63 L N -0.755 120.444 121.223 -0.040 0.000 2.081 63 L HA -0.236 4.104 4.340 0.000 0.000 0.212 63 L C 2.489 179.269 176.870 -0.150 0.000 1.080 63 L CA 1.049 55.856 54.840 -0.055 0.000 0.754 63 L CB -0.838 41.216 42.059 -0.008 0.000 0.893 63 L HN 0.270 nan 8.230 nan 0.000 0.433 64 S N -0.618 114.921 115.700 -0.268 0.000 2.402 64 S HA -0.163 4.307 4.470 0.000 0.000 0.229 64 S C 1.808 176.001 174.600 -0.678 0.000 1.021 64 S CA 1.128 58.956 58.200 -0.620 0.000 0.974 64 S CB -0.121 62.362 63.200 -1.195 0.000 0.800 64 S HN 0.471 nan 8.310 nan 0.000 0.484 65 E N 0.821 120.774 120.200 -0.412 0.000 2.299 65 E HA 0.134 4.484 4.350 0.000 0.000 0.193 65 E C 2.073 178.626 176.600 -0.079 0.000 0.998 65 E CA 0.495 56.806 56.400 -0.148 0.000 0.851 65 E CB -0.082 29.626 29.700 0.014 0.000 0.795 65 E HN 0.485 nan 8.360 nan 0.000 0.492 66 A N 0.219 122.984 122.820 -0.092 0.000 2.066 66 A HA 0.078 4.398 4.320 0.000 0.000 0.218 66 A C 1.879 179.430 177.584 -0.054 0.000 1.157 66 A CA 1.430 53.437 52.037 -0.050 0.000 0.670 66 A CB -0.171 18.805 19.000 -0.040 0.000 0.804 66 A HN 0.382 nan 8.150 nan 0.000 0.453 67 G N -2.330 106.418 108.800 -0.087 0.000 2.336 67 G HA2 -0.125 3.835 3.960 0.000 0.000 0.194 67 G HA3 -0.125 3.835 3.960 0.000 0.000 0.194 67 G C 0.034 174.883 174.900 -0.085 0.000 0.999 67 G CA -0.154 44.904 45.100 -0.070 0.000 0.669 67 G HN 0.255 nan 8.290 nan 0.000 0.482 68 L N 2.918 124.084 121.223 -0.095 0.000 2.737 68 L HA 0.091 4.431 4.340 0.000 0.000 0.279 68 L C 2.002 178.804 176.870 -0.113 0.000 1.200 68 L CA 1.699 56.485 54.840 -0.091 0.000 0.952 68 L CB 0.232 42.242 42.059 -0.082 0.000 1.240 68 L HN 0.619 nan 8.230 nan 0.000 0.486 69 S N 2.218 117.866 115.700 -0.086 0.000 2.603 69 S HA 0.150 4.620 4.470 0.000 0.000 0.220 69 S C 0.396 174.925 174.600 -0.118 0.000 0.967 69 S CA -0.150 58.001 58.200 -0.083 0.000 0.920 69 S CB 0.290 63.469 63.200 -0.034 0.000 0.773 69 S HN 0.460 nan 8.310 nan 0.000 0.529 70 V N 0.660 120.495 119.914 -0.131 0.000 2.882 70 V HA 0.572 4.692 4.120 0.000 0.000 0.295 70 V C -2.203 173.822 176.094 -0.114 0.000 1.273 70 V CA -1.011 61.203 62.300 -0.143 0.000 0.949 70 V CB 1.848 33.643 31.823 -0.046 0.000 1.071 70 V HN 0.404 nan 8.190 nan 0.000 0.432 71 I N 4.710 125.191 120.570 -0.148 0.000 2.512 71 I HA 0.445 4.616 4.170 0.000 0.000 0.287 71 I C -0.076 176.084 176.117 0.072 0.000 1.069 71 I CA -0.497 60.791 61.300 -0.020 0.000 1.056 71 I CB 2.184 40.190 38.000 0.010 0.000 1.229 71 I HN 0.688 nan 8.210 nan 0.000 0.429 72 E N 4.543 124.809 120.200 0.110 0.000 1.774 72 E HA 0.060 4.410 4.350 0.000 0.000 0.265 72 E C 0.647 177.339 176.600 0.154 0.000 1.207 72 E CA -0.005 56.484 56.400 0.148 0.000 1.054 72 E CB 0.426 30.222 29.700 0.160 0.000 1.074 72 E HN 0.660 nan 8.360 nan 0.000 0.433 73 T N 1.708 116.380 114.554 0.196 0.000 2.505 73 T HA -0.192 4.158 4.350 0.000 0.000 0.259 73 T C 0.984 175.747 174.700 0.104 0.000 1.158 73 T CA 1.800 64.008 62.100 0.181 0.000 1.190 73 T CB -0.111 68.889 68.868 0.221 0.000 0.864 73 T HN 0.500 nan 8.240 nan 0.000 0.413 74 T N -1.044 113.559 114.554 0.081 0.000 2.671 74 T HA 0.500 4.850 4.350 0.000 0.000 0.300 74 T C -1.902 172.798 174.700 -0.001 0.000 1.238 74 T CA -0.587 61.514 62.100 0.002 0.000 1.020 74 T CB 1.830 70.638 68.868 -0.100 0.000 1.503 74 T HN 0.137 nan 8.240 nan 0.000 0.497 75 S N 1.022 116.690 115.700 -0.054 0.000 2.733 75 S HA 0.523 4.993 4.470 0.000 0.000 0.307 75 S C -1.012 173.497 174.600 -0.152 0.000 1.127 75 S CA -0.613 57.582 58.200 -0.009 0.000 1.097 75 S CB -0.415 62.809 63.200 0.040 0.000 1.003 75 S HN 0.501 nan 8.310 nan 0.000 0.477 76 F N 4.551 124.386 119.950 -0.192 0.000 2.670 76 F HA 0.249 4.776 4.527 0.000 0.000 0.345 76 F C 0.644 176.250 175.800 -0.324 0.000 1.303 76 F CA 0.218 57.848 58.000 -0.616 0.000 1.172 76 F CB -0.016 38.755 39.000 -0.382 0.000 1.602 76 F HN 0.343 nan 8.300 nan 0.000 0.679 77 V N 0.987 120.847 119.914 -0.091 0.000 3.204 77 V HA 0.451 4.571 4.120 0.000 0.000 0.316 77 V C 0.036 176.183 176.094 0.088 0.000 1.160 77 V CA -0.871 61.474 62.300 0.076 0.000 1.044 77 V CB 2.268 34.171 31.823 0.133 0.000 1.136 77 V HN 0.301 nan 8.190 nan 0.000 0.455 78 S N 2.864 118.564 115.700 0.000 0.000 2.466 78 S HA 0.216 4.686 4.470 0.000 0.000 0.286 78 S C -1.655 172.902 174.600 -0.071 0.000 1.221 78 S CA -0.529 57.570 58.200 -0.168 0.000 1.091 78 S CB 0.636 63.424 63.200 -0.687 0.000 0.956 78 S HN 0.637 nan 8.310 nan 0.000 0.501 79 P HA -0.095 nan 4.420 nan 0.000 0.221 79 P C 1.244 178.526 177.300 -0.030 0.000 1.145 79 P CA 0.743 63.843 63.100 -0.001 0.000 0.795 79 P CB 0.192 31.878 31.700 -0.023 0.000 0.775 80 K N -1.131 119.195 120.400 -0.125 0.000 1.991 80 K HA -0.141 4.179 4.320 0.000 0.000 0.212 80 K C 1.952 178.573 176.600 0.035 0.000 1.049 80 K CA 1.411 57.624 56.287 -0.124 0.000 0.932 80 K CB -1.126 31.188 32.500 -0.311 0.000 0.717 80 K HN 0.283 nan 8.250 nan 0.000 0.441 81 W N 0.578 121.894 121.300 0.028 0.000 2.413 81 W HA 0.021 4.681 4.660 0.000 0.000 0.315 81 W C 1.113 177.639 176.519 0.012 0.000 1.186 81 W CA 0.017 57.373 57.345 0.017 0.000 1.326 81 W CB -0.921 28.549 29.460 0.017 0.000 1.153 81 W HN -0.208 nan 8.180 nan 0.000 0.489 82 V N 4.542 124.612 119.914 0.260 0.000 2.293 82 V HA 0.216 4.336 4.120 0.000 0.000 0.275 82 V C -1.077 175.070 176.094 0.088 0.000 1.021 82 V CA -1.975 60.412 62.300 0.145 0.000 0.815 82 V CB 1.627 33.529 31.823 0.131 0.000 1.025 82 V HN -0.225 nan 8.190 nan 0.000 0.448 83 P HA -0.128 nan 4.420 nan 0.000 0.219 83 P C 1.104 178.409 177.300 0.007 0.000 1.150 83 P CA 0.940 64.053 63.100 0.022 0.000 0.814 83 P CB 0.513 32.223 31.700 0.017 0.000 0.787 84 Q N -0.632 119.177 119.800 0.016 0.000 2.173 84 Q HA -0.142 4.198 4.340 0.000 0.000 0.208 84 Q C 1.873 177.873 176.000 0.000 0.000 0.989 84 Q CA 1.733 57.539 55.803 0.006 0.000 0.872 84 Q CB -0.869 27.876 28.738 0.012 0.000 0.909 84 Q HN 0.222 nan 8.270 nan 0.000 0.420 85 M N -1.139 118.471 119.600 0.017 0.000 2.475 85 M HA 0.285 4.765 4.480 0.000 0.000 0.283 85 M C 1.150 177.447 176.300 -0.005 0.000 1.165 85 M CA 0.029 55.342 55.300 0.022 0.000 0.976 85 M CB 0.603 33.241 32.600 0.064 0.000 1.428 85 M HN 0.183 nan 8.290 nan 0.000 0.495 86 G N 0.434 109.198 108.800 -0.059 0.000 2.462 86 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 86 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 86 G C 0.820 175.478 174.900 -0.403 0.000 1.121 86 G CA 1.214 46.215 45.100 -0.164 0.000 0.758 86 G HN 0.624 nan 8.290 nan 0.000 0.559 87 D N 0.259 120.484 120.400 -0.291 0.000 2.336 87 D HA 0.037 4.677 4.640 0.000 0.000 0.228 87 D C 1.580 177.690 176.300 -0.316 0.000 1.120 87 D CA 0.179 54.004 54.000 -0.291 0.000 0.839 87 D CB -0.848 39.867 40.800 -0.142 0.000 0.932 87 D HN 0.572 nan 8.370 nan 0.000 0.509 88 H N -0.526 118.424 119.070 -0.199 0.000 2.362 88 H HA -0.198 4.358 4.556 0.000 0.000 0.294 88 H C 1.435 176.469 175.328 -0.489 0.000 1.113 88 H CA 2.116 57.919 56.048 -0.409 0.000 1.253 88 H CB -1.412 27.977 29.762 -0.621 0.000 1.363 88 H HN 0.022 nan 8.280 nan 0.000 0.494 89 T N 1.459 116.016 114.554 0.005 0.000 2.595 89 T HA -0.211 4.139 4.350 0.000 0.000 0.264 89 T C 1.856 176.614 174.700 0.097 0.000 1.058 89 T CA 1.953 64.179 62.100 0.210 0.000 1.166 89 T CB -0.266 68.781 68.868 0.298 0.000 0.863 89 T HN 0.763 nan 8.240 nan 0.000 0.415 90 E N 1.596 121.809 120.200 0.021 0.000 2.204 90 E HA -0.075 4.275 4.350 0.000 0.000 0.194 90 E C 2.274 178.873 176.600 -0.001 0.000 0.989 90 E CA 0.751 57.158 56.400 0.013 0.000 0.824 90 E CB -0.927 28.768 29.700 -0.008 0.000 0.756 90 E HN 0.364 nan 8.360 nan 0.000 0.477 91 V N 1.515 121.412 119.914 -0.028 0.000 2.332 91 V HA -0.257 3.863 4.120 0.000 0.000 0.248 91 V C 2.515 178.605 176.094 -0.007 0.000 1.055 91 V CA 1.814 64.099 62.300 -0.024 0.000 1.038 91 V CB -0.635 31.161 31.823 -0.046 0.000 0.651 91 V HN 0.206 nan 8.190 nan 0.000 0.450 92 L N -0.003 121.227 121.223 0.011 0.000 2.072 92 L HA -0.089 4.252 4.340 0.000 0.000 0.205 92 L C 2.312 179.201 176.870 0.033 0.000 1.079 92 L CA 1.886 56.759 54.840 0.055 0.000 0.752 92 L CB -0.648 41.522 42.059 0.185 0.000 0.906 92 L HN 0.215 nan 8.230 nan 0.000 0.436 93 K N -0.894 119.535 120.400 0.049 0.000 2.217 93 K HA 0.058 4.378 4.320 0.000 0.000 0.202 93 K C 1.713 178.310 176.600 -0.006 0.000 1.051 93 K CA 0.878 57.181 56.287 0.026 0.000 0.952 93 K CB -0.344 32.181 32.500 0.042 0.000 0.736 93 K HN 0.482 nan 8.250 nan 0.000 0.453 94 G N 1.946 110.740 108.800 -0.009 0.000 2.985 94 G HA2 0.086 4.046 3.960 0.000 0.000 0.209 94 G HA3 0.086 4.046 3.960 0.000 0.000 0.209 94 G C 0.618 175.501 174.900 -0.028 0.000 1.165 94 G CA -0.277 44.813 45.100 -0.015 0.000 0.776 94 G HN 0.247 nan 8.290 nan 0.000 0.541 95 I N -2.075 118.460 120.570 -0.058 0.000 2.488 95 I HA 0.521 4.691 4.170 0.000 0.000 0.299 95 I C -0.001 176.051 176.117 -0.109 0.000 0.984 95 I CA -1.137 60.113 61.300 -0.083 0.000 1.250 95 I CB 1.130 39.038 38.000 -0.154 0.000 1.389 95 I HN -0.100 nan 8.210 nan 0.000 0.488 96 Q N 3.694 123.473 119.800 -0.035 0.000 2.722 96 Q HA 0.275 4.615 4.340 0.000 0.000 0.214 96 Q C -0.794 175.177 176.000 -0.049 0.000 1.109 96 Q CA -0.285 55.501 55.803 -0.029 0.000 1.066 96 Q CB 0.481 29.227 28.738 0.013 0.000 1.290 96 Q HN 0.459 nan 8.270 nan 0.000 0.620 97 K N 1.565 121.956 120.400 -0.015 0.000 2.664 97 K HA 0.319 4.639 4.320 0.000 0.000 0.234 97 K C -1.310 175.413 176.600 0.206 0.000 0.980 97 K CA -0.221 56.131 56.287 0.109 0.000 0.996 97 K CB 0.542 33.065 32.500 0.037 0.000 1.190 97 K HN 0.323 nan 8.250 nan 0.000 0.479 98 F N 2.231 122.300 119.950 0.199 0.000 2.380 98 F HA 0.331 4.858 4.527 0.000 0.000 0.325 98 F C -1.445 174.435 175.800 0.133 0.000 1.136 98 F CA -2.160 55.926 58.000 0.144 0.000 1.171 98 F CB -0.142 38.944 39.000 0.144 0.000 1.230 98 F HN 0.230 nan 8.300 nan 0.000 0.554 99 P HA 0.238 nan 4.420 nan 0.000 0.271 99 P C 0.610 177.998 177.300 0.146 0.000 1.216 99 P CA 0.707 63.903 63.100 0.159 0.000 0.776 99 P CB 0.769 32.534 31.700 0.108 0.000 0.881 100 G N 2.105 110.967 108.800 0.102 0.000 2.284 100 G HA2 -0.232 3.728 3.960 0.000 0.000 0.261 100 G HA3 -0.232 3.728 3.960 0.000 0.000 0.261 100 G C 0.244 175.164 174.900 0.033 0.000 0.997 100 G CA -0.207 44.932 45.100 0.065 0.000 0.621 100 G HN 0.472 nan 8.290 nan 0.000 0.534 101 I N 1.710 122.306 120.570 0.043 0.000 2.428 101 I HA 0.287 4.457 4.170 0.000 0.000 0.289 101 I C 0.453 176.438 176.117 -0.220 0.000 1.019 101 I CA -0.782 60.447 61.300 -0.120 0.000 1.351 101 I CB 0.500 38.419 38.000 -0.136 0.000 1.412 101 I HN 0.219 nan 8.210 nan 0.000 0.513 102 N N 5.458 123.950 118.700 -0.347 0.000 2.417 102 N HA 0.436 5.176 4.740 0.000 0.000 0.300 102 N C -1.361 173.852 175.510 -0.496 0.000 1.102 102 N CA -0.536 52.373 53.050 -0.234 0.000 0.886 102 N CB 1.500 39.946 38.487 -0.069 0.000 1.203 102 N HN 0.415 nan 8.380 nan 0.000 0.496 103 Y N 0.524 120.875 120.300 0.086 0.000 2.495 103 Y HA 0.273 4.823 4.550 0.000 0.000 0.362 103 Y C -2.157 173.810 175.900 0.113 0.000 0.956 103 Y CA -1.855 56.303 58.100 0.095 0.000 1.127 103 Y CB 0.321 38.839 38.460 0.095 0.000 1.173 103 Y HN 0.360 nan 8.280 nan 0.000 0.639 104 P HA 0.075 nan 4.420 nan 0.000 0.268 104 P C -0.409 177.024 177.300 0.221 0.000 1.208 104 P CA 0.352 63.567 63.100 0.192 0.000 0.777 104 P CB 1.940 33.742 31.700 0.171 0.000 0.875 105 V N -0.283 119.774 119.914 0.239 0.000 2.841 105 V HA 0.422 4.542 4.120 0.000 0.000 0.310 105 V C -0.271 175.990 176.094 0.278 0.000 1.090 105 V CA -1.360 61.102 62.300 0.270 0.000 0.930 105 V CB 1.483 33.541 31.823 0.390 0.000 1.014 105 V HN 0.159 nan 8.190 nan 0.000 0.425 106 L N 3.194 124.569 121.223 0.253 0.000 2.452 106 L HA 0.643 4.983 4.340 0.000 0.000 0.267 106 L C 1.000 178.049 176.870 0.298 0.000 1.188 106 L CA 0.953 55.948 54.840 0.257 0.000 0.821 106 L CB 1.187 43.358 42.059 0.188 0.000 1.102 106 L HN 1.106 nan 8.230 nan 0.000 0.470 107 T N -1.540 113.201 114.554 0.311 0.000 3.198 107 T HA 0.313 4.663 4.350 0.000 0.000 0.352 107 T C -1.810 173.110 174.700 0.367 0.000 1.197 107 T CA -1.153 61.137 62.100 0.317 0.000 1.427 107 T CB 1.042 70.115 68.868 0.343 0.000 0.983 107 T HN 0.451 nan 8.240 nan 0.000 0.560 108 P HA -0.114 nan 4.420 nan 0.000 0.220 108 P C -0.013 177.570 177.300 0.472 0.000 1.144 108 P CA 1.134 64.602 63.100 0.614 0.000 0.800 108 P CB -0.051 31.947 31.700 0.496 0.000 0.772 109 N N -3.052 115.847 118.700 0.331 0.000 2.927 109 N HA 0.131 4.871 4.740 0.000 0.000 0.248 109 N C 0.204 175.841 175.510 0.212 0.000 1.443 109 N CA -0.886 52.314 53.050 0.250 0.000 0.870 109 N CB -0.013 38.597 38.487 0.205 0.000 1.444 109 N HN -0.314 nan 8.380 nan 0.000 0.519 110 L N 0.382 121.697 121.223 0.153 0.000 2.127 110 L HA 0.033 4.373 4.340 0.000 0.000 0.211 110 L C 2.031 179.012 176.870 0.186 0.000 1.089 110 L CA 1.894 56.821 54.840 0.146 0.000 0.757 110 L CB -0.581 41.518 42.059 0.067 0.000 0.899 110 L HN 0.851 nan 8.230 nan 0.000 0.434 111 K N -1.026 119.453 120.400 0.131 0.000 2.026 111 K HA -0.131 4.189 4.320 0.000 0.000 0.208 111 K C 1.979 178.632 176.600 0.089 0.000 1.048 111 K CA 1.418 57.763 56.287 0.096 0.000 0.929 111 K CB -0.589 31.954 32.500 0.072 0.000 0.713 111 K HN 0.476 nan 8.250 nan 0.000 0.439 112 G N 0.349 109.219 108.800 0.116 0.000 2.408 112 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 112 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 112 G C 1.328 176.243 174.900 0.025 0.000 1.150 112 G CA 0.570 45.724 45.100 0.090 0.000 0.776 112 G HN 0.432 nan 8.290 nan 0.000 0.542 113 F N 1.622 121.551 119.950 -0.035 0.000 2.216 113 F HA -0.012 4.516 4.527 0.000 0.000 0.300 113 F C 2.400 178.112 175.800 -0.147 0.000 1.085 113 F CA 1.769 59.718 58.000 -0.085 0.000 1.326 113 F CB -0.012 38.978 39.000 -0.016 0.000 1.027 113 F HN 0.243 nan 8.300 nan 0.000 0.497 114 E N 0.753 120.943 120.200 -0.017 0.000 2.058 114 E HA -0.209 4.141 4.350 0.000 0.000 0.194 114 E C 2.256 178.681 176.600 -0.292 0.000 0.997 114 E CA 1.755 58.087 56.400 -0.113 0.000 0.801 114 E CB -0.590 29.119 29.700 0.014 0.000 0.746 114 E HN 0.436 nan 8.360 nan 0.000 0.450 115 A N 0.577 123.227 122.820 -0.283 0.000 1.898 115 A HA -0.041 4.280 4.320 0.000 0.000 0.216 115 A C 2.424 179.552 177.584 -0.761 0.000 1.181 115 A CA 1.980 53.811 52.037 -0.344 0.000 0.620 115 A CB -1.014 17.895 19.000 -0.153 0.000 0.819 115 A HN 0.384 nan 8.150 nan 0.000 0.442 116 A N -0.366 121.704 122.820 -1.250 0.000 1.908 116 A HA -0.047 4.273 4.320 0.000 0.000 0.218 116 A C 2.220 179.327 177.584 -0.796 0.000 1.181 116 A CA 1.933 52.983 52.037 -1.644 0.000 0.627 116 A CB -1.004 17.324 19.000 -1.119 0.000 0.818 116 A HN 0.442 nan 8.150 nan 0.000 0.445 117 V N -0.097 119.373 119.914 -0.740 0.000 2.343 117 V HA -0.266 3.854 4.120 0.000 0.000 0.247 117 V C 3.040 178.949 176.094 -0.308 0.000 1.051 117 V CA 1.955 63.939 62.300 -0.527 0.000 1.036 117 V CB -1.469 30.002 31.823 -0.586 0.000 0.654 117 V HN 0.630 nan 8.190 nan 0.000 0.451 118 A N 0.458 123.106 122.820 -0.286 0.000 1.865 118 A HA -0.185 4.135 4.320 0.000 0.000 0.217 118 A C 2.428 179.951 177.584 -0.103 0.000 1.191 118 A CA 2.303 54.246 52.037 -0.157 0.000 0.623 118 A CB -1.058 17.868 19.000 -0.124 0.000 0.826 118 A HN 0.654 nan 8.150 nan 0.000 0.444 119 A N -2.056 120.701 122.820 -0.104 0.000 2.139 119 A HA 0.249 4.569 4.320 0.000 0.000 0.221 119 A C 2.021 179.612 177.584 0.012 0.000 1.159 119 A CA 1.838 53.891 52.037 0.027 0.000 0.662 119 A CB -1.056 18.075 19.000 0.218 0.000 0.796 119 A HN 2.136 nan 8.150 nan 0.000 0.463 120 G N -2.995 105.775 108.800 -0.049 0.000 2.168 120 G HA2 0.197 4.157 3.960 0.000 0.000 0.197 120 G HA3 0.197 4.157 3.960 0.000 0.000 0.197 120 G C 0.369 175.261 174.900 -0.013 0.000 0.997 120 G CA 0.228 45.311 45.100 -0.028 0.000 0.658 120 G HN 1.687 nan 8.290 nan 0.000 0.513 121 A N 0.278 123.077 122.820 -0.035 0.000 2.584 121 A HA 0.465 4.785 4.320 0.000 0.000 0.239 121 A C 1.357 178.943 177.584 0.003 0.000 1.043 121 A CA 1.162 53.204 52.037 0.008 0.000 0.756 121 A CB 0.297 19.271 19.000 -0.044 0.000 0.963 121 A HN 0.282 nan 8.150 nan 0.000 0.511 122 K N 0.987 121.421 120.400 0.056 0.000 2.358 122 K HA 0.159 4.479 4.320 0.000 0.000 0.197 122 K C 0.155 176.779 176.600 0.040 0.000 1.025 122 K CA 0.476 56.788 56.287 0.042 0.000 1.104 122 K CB 0.616 33.153 32.500 0.062 0.000 0.855 122 K HN 0.873 nan 8.250 nan 0.000 0.531 123 E N 0.867 121.109 120.200 0.069 0.000 2.481 123 E HA 0.125 4.475 4.350 0.000 0.000 0.301 123 E C -1.305 175.378 176.600 0.137 0.000 0.948 123 E CA -0.440 56.011 56.400 0.085 0.000 0.804 123 E CB 1.640 31.379 29.700 0.065 0.000 1.265 123 E HN -0.098 nan 8.360 nan 0.000 0.406 124 V N 0.302 120.319 119.914 0.171 0.000 3.096 124 V HA 0.851 4.971 4.120 0.000 0.000 0.319 124 V C -0.578 175.637 176.094 0.203 0.000 1.103 124 V CA -0.596 61.832 62.300 0.213 0.000 1.016 124 V CB 1.814 33.823 31.823 0.310 0.000 1.090 124 V HN 0.387 nan 8.190 nan 0.000 0.449 125 V N 2.869 122.915 119.914 0.219 0.000 2.577 125 V HA 0.518 4.638 4.120 0.000 0.000 0.303 125 V C -0.273 175.945 176.094 0.208 0.000 1.042 125 V CA -0.336 62.093 62.300 0.216 0.000 0.872 125 V CB 1.474 33.472 31.823 0.291 0.000 0.998 125 V HN 0.946 nan 8.190 nan 0.000 0.423 126 I N 2.330 122.949 120.570 0.082 0.000 2.460 126 I HA 0.773 4.943 4.170 0.000 0.000 0.298 126 I C -0.514 175.632 176.117 0.048 0.000 0.989 126 I CA -0.559 60.658 61.300 -0.139 0.000 1.173 126 I CB 1.590 39.142 38.000 -0.748 0.000 1.338 126 I HN 0.576 nan 8.210 nan 0.000 0.456 127 F N 3.116 123.070 119.950 0.006 0.000 2.425 127 F HA 0.988 5.515 4.527 0.000 0.000 0.331 127 F C 0.188 176.256 175.800 0.448 0.000 1.085 127 F CA -0.689 57.465 58.000 0.256 0.000 1.028 127 F CB 1.132 40.268 39.000 0.226 0.000 1.177 127 F HN 0.699 nan 8.300 nan 0.000 0.487 128 G N 0.302 109.394 108.800 0.485 0.000 3.086 128 G HA2 0.851 4.811 3.960 0.000 0.000 0.282 128 G HA3 0.851 4.811 3.960 0.000 0.000 0.282 128 G C -2.066 173.051 174.900 0.362 0.000 1.343 128 G CA -0.717 44.707 45.100 0.540 0.000 0.895 128 G HN 1.284 nan 8.290 nan 0.000 0.557 129 A N -2.201 120.781 122.820 0.271 0.000 2.589 129 A HA 0.748 5.068 4.320 0.000 0.000 0.296 129 A C 0.216 177.854 177.584 0.090 0.000 1.062 129 A CA 0.449 52.574 52.037 0.147 0.000 0.686 129 A CB 1.187 20.362 19.000 0.292 0.000 1.282 129 A HN 1.987 nan 8.150 nan 0.000 0.404 130 A N 0.389 123.216 122.820 0.011 0.000 2.275 130 A HA 0.533 4.854 4.320 0.000 0.000 0.212 130 A C 1.019 178.625 177.584 0.038 0.000 1.201 130 A CA 1.114 53.161 52.037 0.017 0.000 0.843 130 A CB -0.205 18.781 19.000 -0.024 0.000 0.873 130 A HN 1.497 nan 8.150 nan 0.000 0.492 131 S N -0.693 115.047 115.700 0.067 0.000 2.482 131 S HA 0.390 4.860 4.470 0.000 0.000 0.303 131 S C 0.634 175.309 174.600 0.125 0.000 1.091 131 S CA -0.583 57.680 58.200 0.106 0.000 1.057 131 S CB 0.924 64.222 63.200 0.165 0.000 1.031 131 S HN 0.291 nan 8.310 nan 0.000 0.485 132 E N 3.383 123.627 120.200 0.072 0.000 2.028 132 E HA -0.086 4.264 4.350 0.000 0.000 0.191 132 E C 1.930 178.542 176.600 0.020 0.000 0.988 132 E CA 1.031 57.449 56.400 0.029 0.000 0.799 132 E CB -0.252 29.448 29.700 -0.001 0.000 0.755 132 E HN 0.601 nan 8.360 nan 0.000 0.447 133 L N 0.245 121.475 121.223 0.012 0.000 1.990 133 L HA -0.198 4.142 4.340 0.000 0.000 0.213 133 L C 2.484 179.238 176.870 -0.193 0.000 1.072 133 L CA 1.579 56.348 54.840 -0.119 0.000 0.755 133 L CB -1.379 40.617 42.059 -0.105 0.000 0.889 133 L HN 0.132 nan 8.230 nan 0.000 0.432 134 F N 0.834 120.730 119.950 -0.089 0.000 2.307 134 F HA -0.209 4.318 4.527 0.000 0.000 0.301 134 F C 2.318 178.134 175.800 0.026 0.000 1.076 134 F CA 1.590 59.614 58.000 0.040 0.000 1.383 134 F CB -0.105 39.041 39.000 0.243 0.000 1.055 134 F HN 0.068 nan 8.300 nan 0.000 0.526 135 T N 0.231 114.895 114.554 0.183 0.000 2.939 135 T HA -0.107 4.244 4.350 0.000 0.000 0.254 135 T C 1.883 176.572 174.700 -0.019 0.000 1.041 135 T CA 1.310 63.486 62.100 0.127 0.000 1.142 135 T CB -0.120 68.806 68.868 0.097 0.000 0.874 135 T HN 0.385 nan 8.240 nan 0.000 0.452 136 K N 1.421 121.774 120.400 -0.079 0.000 2.062 136 K HA 0.035 4.355 4.320 0.000 0.000 0.205 136 K C 2.186 178.684 176.600 -0.170 0.000 1.051 136 K CA 1.151 57.371 56.287 -0.113 0.000 0.941 136 K CB -0.139 32.293 32.500 -0.113 0.000 0.719 136 K HN -0.033 nan 8.250 nan 0.000 0.440 137 K N 1.453 121.691 120.400 -0.270 0.000 2.127 137 K HA -0.174 4.146 4.320 0.000 0.000 0.208 137 K C -0.046 176.386 176.600 -0.280 0.000 1.047 137 K CA 1.939 58.018 56.287 -0.347 0.000 0.927 137 K CB -0.244 31.890 32.500 -0.609 0.000 0.716 137 K HN 0.730 nan 8.250 nan 0.000 0.450 142 S N -0.301 115.325 115.700 -0.123 0.000 2.572 142 S HA 0.377 4.847 4.470 0.000 0.000 0.279 142 S C 1.167 175.626 174.600 -0.235 0.000 1.341 142 S CA -0.183 57.929 58.200 -0.147 0.000 1.043 142 S CB -0.063 63.057 63.200 -0.134 0.000 0.887 142 S HN 0.630 nan 8.310 nan 0.000 0.516 143 I N 2.494 122.904 120.570 -0.267 0.000 2.315 143 I HA -0.160 4.010 4.170 0.000 0.000 0.251 143 I C 2.476 178.030 176.117 -0.938 0.000 1.125 143 I CA 1.544 62.565 61.300 -0.465 0.000 1.392 143 I CB -0.334 37.451 38.000 -0.359 0.000 1.065 143 I HN 0.701 nan 8.210 nan 0.000 0.424 144 E N 1.240 121.064 120.200 -0.627 0.000 2.208 144 E HA -0.184 4.167 4.350 0.000 0.000 0.193 144 E C 1.917 178.333 176.600 -0.305 0.000 0.988 144 E CA 1.188 57.282 56.400 -0.511 0.000 0.828 144 E CB 0.058 29.640 29.700 -0.196 0.000 0.763 144 E HN 0.469 nan 8.360 nan 0.000 0.478 145 E N -0.380 119.657 120.200 -0.272 0.000 2.112 145 E HA -0.100 4.250 4.350 0.000 0.000 0.190 145 E C 2.067 178.512 176.600 -0.257 0.000 0.979 145 E CA 1.071 57.355 56.400 -0.193 0.000 0.814 145 E CB -0.058 29.549 29.700 -0.155 0.000 0.762 145 E HN 0.333 nan 8.360 nan 0.000 0.460 146 S N 0.893 116.372 115.700 -0.368 0.000 2.399 146 S HA -0.145 4.325 4.470 0.000 0.000 0.231 146 S C 1.921 176.161 174.600 -0.600 0.000 1.022 146 S CA 0.707 58.566 58.200 -0.569 0.000 0.983 146 S CB -0.826 62.068 63.200 -0.511 0.000 0.803 146 S HN 0.254 nan 8.310 nan 0.000 0.480 147 F N 2.086 121.822 119.950 -0.358 0.000 2.126 147 F HA -0.165 4.363 4.527 0.000 0.000 0.299 147 F C 3.147 178.808 175.800 -0.231 0.000 1.096 147 F CA 1.213 59.071 58.000 -0.237 0.000 1.255 147 F CB -0.323 38.624 39.000 -0.088 0.000 0.997 147 F HN 0.317 nan 8.300 nan 0.000 0.479 148 Q N 0.218 120.011 119.800 -0.011 0.000 2.079 148 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 148 Q C 2.200 178.139 176.000 -0.101 0.000 0.974 148 Q CA 1.139 56.913 55.803 -0.048 0.000 0.840 148 Q CB -0.221 28.487 28.738 -0.049 0.000 0.898 148 Q HN 0.454 nan 8.270 nan 0.000 0.430 149 R N 0.067 120.440 120.500 -0.211 0.000 2.096 149 R HA -0.145 4.195 4.340 0.000 0.000 0.240 149 R C 2.116 178.378 176.300 -0.063 0.000 1.139 149 R CA 1.566 57.548 56.100 -0.198 0.000 0.952 149 R CB -0.449 29.637 30.300 -0.357 0.000 0.854 149 R HN 0.296 nan 8.270 nan 0.000 0.436 150 F N 0.765 120.647 119.950 -0.113 0.000 2.259 150 F HA -0.151 4.376 4.527 0.000 0.000 0.298 150 F C 2.462 178.144 175.800 -0.196 0.000 1.088 150 F CA 0.119 58.008 58.000 -0.184 0.000 1.358 150 F CB -0.169 38.661 39.000 -0.284 0.000 1.040 150 F HN 0.105 nan 8.300 nan 0.000 0.505 151 D N 1.125 121.532 120.400 0.011 0.000 2.149 151 D HA -0.184 4.456 4.640 0.000 0.000 0.198 151 D C 2.227 178.483 176.300 -0.072 0.000 0.990 151 D CA 1.238 55.206 54.000 -0.052 0.000 0.839 151 D CB 0.064 40.836 40.800 -0.048 0.000 0.948 151 D HN 0.261 nan 8.370 nan 0.000 0.460 152 A N 0.789 123.572 122.820 -0.063 0.000 1.877 152 A HA -0.129 4.191 4.320 0.000 0.000 0.216 152 A C 2.507 179.989 177.584 -0.170 0.000 1.186 152 A CA 1.015 53.000 52.037 -0.086 0.000 0.620 152 A CB -0.650 18.316 19.000 -0.057 0.000 0.822 152 A HN 0.321 nan 8.150 nan 0.000 0.443 153 I N -0.508 119.937 120.570 -0.209 0.000 2.202 153 I HA -0.225 3.945 4.170 0.000 0.000 0.242 153 I C 2.348 178.187 176.117 -0.463 0.000 1.091 153 I CA 1.046 62.057 61.300 -0.481 0.000 1.368 153 I CB -0.364 37.410 38.000 -0.376 0.000 1.058 153 I HN 0.271 nan 8.210 nan 0.000 0.410 154 L N 0.367 121.438 121.223 -0.253 0.000 2.131 154 L HA -0.216 4.124 4.340 0.000 0.000 0.210 154 L C 2.528 179.306 176.870 -0.153 0.000 1.092 154 L CA 1.213 55.941 54.840 -0.187 0.000 0.759 154 L CB -0.442 41.529 42.059 -0.146 0.000 0.903 154 L HN 0.138 nan 8.230 nan 0.000 0.435 155 K N 0.116 120.431 120.400 -0.143 0.000 2.025 155 K HA -0.066 4.254 4.320 0.000 0.000 0.207 155 K C 2.138 178.681 176.600 -0.095 0.000 1.049 155 K CA 1.390 57.617 56.287 -0.100 0.000 0.933 155 K CB -0.410 32.041 32.500 -0.081 0.000 0.714 155 K HN 0.235 nan 8.250 nan 0.000 0.438 156 A N 0.625 123.357 122.820 -0.146 0.000 1.877 156 A HA -0.123 4.197 4.320 0.000 0.000 0.216 156 A C 2.345 179.916 177.584 -0.021 0.000 1.186 156 A CA 2.138 54.119 52.037 -0.093 0.000 0.620 156 A CB -1.137 17.757 19.000 -0.177 0.000 0.822 156 A HN 0.342 nan 8.150 nan 0.000 0.443 157 A N -0.891 121.860 122.820 -0.115 0.000 1.917 157 A HA -0.288 4.032 4.320 0.000 0.000 0.219 157 A C 2.203 179.808 177.584 0.034 0.000 1.182 157 A CA 2.001 54.066 52.037 0.048 0.000 0.633 157 A CB -0.656 18.329 19.000 -0.025 0.000 0.819 157 A HN 0.684 nan 8.150 nan 0.000 0.448 158 Q N -0.458 119.331 119.800 -0.018 0.000 2.124 158 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 158 Q C 2.243 178.242 176.000 -0.001 0.000 0.977 158 Q CA 1.772 57.564 55.803 -0.017 0.000 0.850 158 Q CB -0.108 28.608 28.738 -0.035 0.000 0.901 158 Q HN 0.647 nan 8.270 nan 0.000 0.429 159 S N 0.174 115.879 115.700 0.008 0.000 2.345 159 S HA -0.072 4.398 4.470 0.000 0.000 0.220 159 S C 1.896 176.515 174.600 0.031 0.000 1.031 159 S CA 0.943 59.152 58.200 0.016 0.000 0.996 159 S CB -0.250 62.961 63.200 0.019 0.000 0.882 159 S HN 0.561 nan 8.310 nan 0.000 0.445 160 A N 1.017 123.875 122.820 0.064 0.000 2.172 160 A HA -0.002 4.319 4.320 0.000 0.000 0.216 160 A C 1.045 178.654 177.584 0.043 0.000 1.154 160 A CA 1.163 53.241 52.037 0.068 0.000 0.701 160 A CB -0.828 18.255 19.000 0.138 0.000 0.789 160 A HN 0.743 nan 8.150 nan 0.000 0.465 161 N N -2.049 116.671 118.700 0.034 0.000 2.829 161 N HA -0.142 4.598 4.740 0.000 0.000 0.250 161 N C -0.780 174.737 175.510 0.011 0.000 1.090 161 N CA 0.303 53.359 53.050 0.010 0.000 0.781 161 N CB -1.075 37.412 38.487 0.001 0.000 1.124 161 N HN 0.475 nan 8.380 nan 0.000 0.559 162 I N 2.168 122.767 120.570 0.048 0.000 2.304 162 I HA 0.136 4.306 4.170 0.000 0.000 0.291 162 I C 0.784 176.925 176.117 0.040 0.000 1.018 162 I CA -0.568 60.768 61.300 0.061 0.000 1.260 162 I CB 1.329 39.418 38.000 0.148 0.000 1.390 162 I HN 0.168 nan 8.210 nan 0.000 0.475 163 S N 5.975 121.659 115.700 -0.027 0.000 2.576 163 S HA 0.463 4.933 4.470 0.000 0.000 0.276 163 S C -0.280 174.339 174.600 0.031 0.000 1.339 163 S CA -0.776 57.376 58.200 -0.081 0.000 1.039 163 S CB 1.421 64.425 63.200 -0.326 0.000 0.902 163 S HN 0.339 nan 8.310 nan 0.000 0.516 164 V N 2.891 122.859 119.914 0.089 0.000 2.555 164 V HA 0.589 4.709 4.120 0.000 0.000 0.302 164 V C 0.184 176.423 176.094 0.242 0.000 1.038 164 V CA -0.867 61.513 62.300 0.133 0.000 0.887 164 V CB 1.568 33.411 31.823 0.033 0.000 0.991 164 V HN 0.984 nan 8.190 nan 0.000 0.434 165 R N 2.314 122.933 120.500 0.198 0.000 2.562 165 R HA 0.735 5.075 4.340 0.000 0.000 0.298 165 R C -0.062 176.261 176.300 0.038 0.000 0.961 165 R CA -0.278 55.887 56.100 0.108 0.000 0.881 165 R CB 1.840 32.199 30.300 0.098 0.000 1.159 165 R HN 0.912 nan 8.270 nan 0.000 0.450 166 G N 1.965 110.767 108.800 0.003 0.000 2.471 166 G HA2 0.459 4.419 3.960 0.000 0.000 0.332 166 G HA3 0.459 4.419 3.960 0.000 0.000 0.332 166 G C -1.803 173.034 174.900 -0.104 0.000 1.176 166 G CA -0.364 44.811 45.100 0.126 0.000 0.949 166 G HN 0.474 nan 8.290 nan 0.000 0.488 167 Y N -0.354 119.993 120.300 0.079 0.000 2.361 167 Y HA 0.447 4.997 4.550 0.000 0.000 0.337 167 Y C -0.263 175.582 175.900 -0.092 0.000 0.965 167 Y CA -0.610 57.483 58.100 -0.012 0.000 1.091 167 Y CB 2.835 41.334 38.460 0.064 0.000 1.182 167 Y HN 0.304 nan 8.280 nan 0.000 0.450 168 V N 3.911 123.826 119.914 0.001 0.000 2.284 168 V HA 0.312 4.432 4.120 0.000 0.000 0.274 168 V C -0.154 175.915 176.094 -0.042 0.000 1.023 168 V CA -0.681 61.558 62.300 -0.101 0.000 0.808 168 V CB 0.699 32.384 31.823 -0.230 0.000 1.035 168 V HN 0.819 nan 8.190 nan 0.000 0.445 169 S N 1.976 117.648 115.700 -0.047 0.000 2.600 169 S HA 0.240 4.710 4.470 0.000 0.000 0.265 169 S C 0.917 175.338 174.600 -0.298 0.000 1.325 169 S CA -0.147 57.925 58.200 -0.212 0.000 1.002 169 S CB 0.645 63.604 63.200 -0.402 0.000 0.921 169 S HN 0.998 nan 8.310 nan 0.000 0.554 170 C N -0.033 119.060 119.300 -0.346 0.000 4.397 170 C HA -0.199 4.261 4.460 0.000 0.000 0.291 170 C C 1.900 176.804 174.990 -0.143 0.000 1.408 170 C CA -0.037 58.827 59.018 -0.257 0.000 1.971 170 C CB -2.906 24.672 27.740 -0.270 0.000 1.258 170 C HN 0.990 nan 8.230 nan 0.000 0.795 171 A N -0.526 122.221 122.820 -0.122 0.000 2.019 171 A HA 0.099 4.419 4.320 0.000 0.000 0.219 171 A C 1.521 179.061 177.584 -0.073 0.000 1.164 171 A CA 1.921 53.907 52.037 -0.084 0.000 0.644 171 A CB -0.157 18.801 19.000 -0.070 0.000 0.805 171 A HN 0.813 nan 8.150 nan 0.000 0.449 172 L N -1.426 119.747 121.223 -0.083 0.000 3.168 172 L HA 0.477 4.817 4.340 0.000 0.000 0.277 172 L C 0.512 177.332 176.870 -0.084 0.000 1.245 172 L CA 0.166 54.961 54.840 -0.075 0.000 1.035 172 L CB 0.173 42.188 42.059 -0.073 0.000 1.399 172 L HN 0.444 nan 8.230 nan 0.000 0.580 173 G N -0.239 108.512 108.800 -0.083 0.000 2.306 173 G HA2 0.031 3.992 3.960 0.000 0.000 0.340 173 G HA3 0.031 3.992 3.960 0.000 0.000 0.340 173 G C -1.727 173.127 174.900 -0.077 0.000 1.630 173 G CA -0.717 44.338 45.100 -0.076 0.000 0.937 173 G HN -0.045 nan 8.290 nan 0.000 0.693 174 C N 4.631 123.910 119.300 -0.035 0.000 2.382 174 C HA 0.860 5.320 4.460 0.000 0.000 0.327 174 C C -0.568 174.414 174.990 -0.014 0.000 1.250 174 C CA -1.692 57.332 59.018 0.010 0.000 1.707 174 C CB 1.606 29.415 27.740 0.114 0.000 2.272 174 C HN 0.664 nan 8.230 nan 0.000 0.506 175 P HA -0.082 nan 4.420 nan 0.000 0.223 175 P C 0.321 177.422 177.300 -0.331 0.000 1.151 175 P CA 1.673 64.610 63.100 -0.271 0.000 0.787 175 P CB 0.134 31.577 31.700 -0.428 0.000 0.788 176 Y N 0.349 120.708 120.300 0.097 0.000 2.351 176 Y HA 0.177 4.727 4.550 0.000 0.000 0.291 176 Y C 2.743 178.671 175.900 0.048 0.000 1.153 176 Y CA 0.359 58.501 58.100 0.068 0.000 1.193 176 Y CB -0.954 37.552 38.460 0.076 0.000 1.187 176 Y HN -0.158 nan 8.280 nan 0.000 0.524 177 E N 0.453 120.799 120.200 0.243 0.000 2.150 177 E HA 0.118 4.468 4.350 0.000 0.000 0.193 177 E C 1.319 177.961 176.600 0.070 0.000 0.985 177 E CA 0.847 57.325 56.400 0.130 0.000 0.814 177 E CB -0.217 29.552 29.700 0.115 0.000 0.752 177 E HN 0.547 nan 8.360 nan 0.000 0.466 178 G N 1.448 110.277 108.800 0.049 0.000 2.578 178 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 178 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 178 G C -0.790 174.106 174.900 -0.006 0.000 1.176 178 G CA -0.285 44.820 45.100 0.008 0.000 0.968 178 G HN 0.130 nan 8.290 nan 0.000 0.583 179 K N 0.688 121.080 120.400 -0.013 0.000 2.484 179 K HA 0.343 4.663 4.320 0.000 0.000 0.280 179 K C -0.055 176.539 176.600 -0.011 0.000 1.013 179 K CA 0.195 56.470 56.287 -0.021 0.000 1.029 179 K CB 0.520 33.009 32.500 -0.020 0.000 0.902 179 K HN 0.315 nan 8.250 nan 0.000 0.481 180 I N 1.767 122.326 120.570 -0.019 0.000 2.404 180 I HA 0.073 4.243 4.170 0.000 0.000 0.293 180 I C 0.507 176.615 176.117 -0.015 0.000 0.992 180 I CA -0.399 60.894 61.300 -0.012 0.000 1.149 180 I CB 1.573 39.561 38.000 -0.021 0.000 1.315 180 I HN 0.544 nan 8.210 nan 0.000 0.446 181 S N 7.262 122.957 115.700 -0.007 0.000 2.531 181 S HA 0.240 4.710 4.470 0.000 0.000 0.279 181 S C -1.424 173.169 174.600 -0.011 0.000 1.305 181 S CA -0.901 57.295 58.200 -0.008 0.000 1.058 181 S CB 0.881 64.080 63.200 -0.001 0.000 0.899 181 S HN 0.367 nan 8.310 nan 0.000 0.493 182 P HA -0.112 nan 4.420 nan 0.000 0.216 182 P C 1.311 178.603 177.300 -0.013 0.000 1.150 182 P CA 1.566 64.654 63.100 -0.019 0.000 0.843 182 P CB 0.007 31.695 31.700 -0.020 0.000 0.787 183 A N -0.327 122.489 122.820 -0.006 0.000 1.883 183 A HA -0.273 4.047 4.320 0.000 0.000 0.217 183 A C 2.277 179.867 177.584 0.010 0.000 1.186 183 A CA 2.338 54.376 52.037 0.002 0.000 0.624 183 A CB -1.191 17.812 19.000 0.005 0.000 0.822 183 A HN 0.057 nan 8.150 nan 0.000 0.444 184 K N -0.137 120.271 120.400 0.012 0.000 2.002 184 K HA -0.088 4.232 4.320 0.000 0.000 0.209 184 K C 1.722 178.336 176.600 0.022 0.000 1.048 184 K CA 1.934 58.236 56.287 0.025 0.000 0.930 184 K CB -0.834 31.679 32.500 0.022 0.000 0.714 184 K HN 0.202 nan 8.250 nan 0.000 0.438 185 V N 1.044 120.956 119.914 -0.002 0.000 2.392 185 V HA -0.281 3.839 4.120 0.000 0.000 0.249 185 V C 2.368 178.446 176.094 -0.028 0.000 1.059 185 V CA 2.040 64.325 62.300 -0.025 0.000 1.051 185 V CB -1.109 30.689 31.823 -0.043 0.000 0.658 185 V HN 0.479 nan 8.190 nan 0.000 0.455 186 A N -0.016 122.793 122.820 -0.018 0.000 1.858 186 A HA -0.280 4.041 4.320 0.000 0.000 0.216 186 A C 2.342 179.929 177.584 0.005 0.000 1.190 186 A CA 1.960 53.985 52.037 -0.019 0.000 0.617 186 A CB -0.581 18.409 19.000 -0.017 0.000 0.827 186 A HN 0.649 nan 8.150 nan 0.000 0.443 187 E N 0.031 120.250 120.200 0.032 0.000 2.070 187 E HA -0.178 4.172 4.350 0.000 0.000 0.197 187 E C 1.863 178.526 176.600 0.105 0.000 1.004 187 E CA 1.957 58.398 56.400 0.069 0.000 0.805 187 E CB -0.225 29.528 29.700 0.089 0.000 0.744 187 E HN 0.315 nan 8.360 nan 0.000 0.451 188 V N 0.952 120.937 119.914 0.118 0.000 2.358 188 V HA -0.213 3.907 4.120 0.000 0.000 0.246 188 V C 2.463 178.561 176.094 0.008 0.000 1.047 188 V CA 2.120 64.523 62.300 0.172 0.000 1.035 188 V CB -0.768 31.134 31.823 0.131 0.000 0.658 188 V HN 0.368 nan 8.190 nan 0.000 0.452 189 T N -0.218 114.294 114.554 -0.070 0.000 2.777 189 T HA -0.207 4.143 4.350 0.000 0.000 0.266 189 T C 1.992 176.712 174.700 0.033 0.000 1.040 189 T CA 1.780 63.817 62.100 -0.105 0.000 1.141 189 T CB -0.212 68.593 68.868 -0.105 0.000 0.868 189 T HN 0.359 nan 8.240 nan 0.000 0.444 190 K N 1.534 121.959 120.400 0.042 0.000 2.097 190 K HA -0.065 4.255 4.320 0.000 0.000 0.206 190 K C 2.121 178.792 176.600 0.117 0.000 1.049 190 K CA 1.387 57.725 56.287 0.084 0.000 0.933 190 K CB -0.194 32.334 32.500 0.047 0.000 0.717 190 K HN 0.043 nan 8.250 nan 0.000 0.442 191 K N -0.185 120.255 120.400 0.065 0.000 2.002 191 K HA -0.056 4.264 4.320 0.000 0.000 0.209 191 K C 1.762 178.366 176.600 0.006 0.000 1.048 191 K CA 1.685 57.934 56.287 -0.062 0.000 0.930 191 K CB -0.640 31.635 32.500 -0.374 0.000 0.714 191 K HN 0.104 nan 8.250 nan 0.000 0.438 192 F N -0.154 119.694 119.950 -0.169 0.000 2.091 192 F HA -0.194 4.333 4.527 0.000 0.000 0.299 192 F C 2.363 178.137 175.800 -0.044 0.000 1.103 192 F CA 1.663 59.605 58.000 -0.096 0.000 1.228 192 F CB -1.188 37.789 39.000 -0.039 0.000 0.984 192 F HN 0.173 nan 8.300 nan 0.000 0.477 193 Y N 0.729 121.099 120.300 0.116 0.000 2.274 193 Y HA -0.251 4.299 4.550 0.000 0.000 0.290 193 Y C 2.644 178.549 175.900 0.008 0.000 1.145 193 Y CA 1.589 59.713 58.100 0.039 0.000 1.203 193 Y CB -0.295 38.171 38.460 0.011 0.000 0.984 193 Y HN 0.111 nan 8.280 nan 0.000 0.533 194 S N -0.769 114.931 115.700 0.001 0.000 2.425 194 S HA -0.124 4.346 4.470 0.000 0.000 0.225 194 S C 1.865 176.385 174.600 -0.132 0.000 1.024 194 S CA 0.909 59.062 58.200 -0.079 0.000 0.951 194 S CB -0.505 62.692 63.200 -0.005 0.000 0.796 194 S HN 0.514 nan 8.310 nan 0.000 0.498 195 M N 0.902 120.421 119.600 -0.135 0.000 2.476 195 M HA 0.142 4.622 4.480 0.000 0.000 0.262 195 M C 1.814 178.023 176.300 -0.151 0.000 1.079 195 M CA 1.217 56.422 55.300 -0.159 0.000 1.104 195 M CB -0.052 32.412 32.600 -0.227 0.000 1.409 195 M HN 0.754 nan 8.290 nan 0.000 0.467 196 G N -1.117 107.585 108.800 -0.164 0.000 3.211 196 G HA2 -0.145 3.815 3.960 0.000 0.000 0.202 196 G HA3 -0.145 3.815 3.960 0.000 0.000 0.202 196 G C 0.046 174.888 174.900 -0.097 0.000 1.035 196 G CA -0.560 44.455 45.100 -0.142 0.000 0.846 196 G HN 0.375 nan 8.290 nan 0.000 0.464 197 C N 2.470 121.741 119.300 -0.049 0.000 2.465 197 C HA 0.318 4.778 4.460 0.000 0.000 0.402 197 C C 1.719 176.762 174.990 0.088 0.000 1.448 197 C CA 0.990 60.047 59.018 0.064 0.000 1.589 197 C CB -1.148 26.657 27.740 0.109 0.000 2.535 197 C HN 0.637 nan 8.230 nan 0.000 0.600 198 Y N 0.023 120.315 120.300 -0.013 0.000 2.482 198 Y HA 0.358 4.909 4.550 0.000 0.000 0.270 198 Y C 0.542 176.504 175.900 0.103 0.000 1.152 198 Y CA 0.058 58.172 58.100 0.023 0.000 1.292 198 Y CB -0.207 38.258 38.460 0.009 0.000 1.070 198 Y HN 0.775 nan 8.280 nan 0.000 0.528 199 E N 0.462 120.399 120.200 -0.439 0.000 2.388 199 E HA 0.474 4.824 4.350 0.000 0.000 0.289 199 E C -2.226 174.215 176.600 -0.264 0.000 0.944 199 E CA -0.744 55.362 56.400 -0.490 0.000 0.792 199 E CB 1.409 30.510 29.700 -0.999 0.000 1.239 199 E HN 0.134 nan 8.360 nan 0.000 0.412 200 I N 2.660 123.121 120.570 -0.181 0.000 2.418 200 I HA 0.241 4.411 4.170 0.000 0.000 0.287 200 I C -0.164 175.811 176.117 -0.237 0.000 1.008 200 I CA -0.334 60.861 61.300 -0.176 0.000 1.104 200 I CB 1.907 39.844 38.000 -0.105 0.000 1.264 200 I HN 0.342 nan 8.210 nan 0.000 0.438 201 S N 6.957 122.444 115.700 -0.355 0.000 2.430 201 S HA 0.584 5.054 4.470 0.000 0.000 0.289 201 S C -0.375 174.130 174.600 -0.158 0.000 1.143 201 S CA -0.572 57.433 58.200 -0.325 0.000 1.067 201 S CB 0.014 62.812 63.200 -0.671 0.000 0.964 201 S HN 0.434 nan 8.310 nan 0.000 0.485 202 L N 5.066 126.246 121.223 -0.073 0.000 2.281 202 L HA 0.572 4.912 4.340 0.000 0.000 0.285 202 L C 0.918 177.819 176.870 0.052 0.000 1.074 202 L CA -0.578 54.241 54.840 -0.035 0.000 0.817 202 L CB 0.916 42.943 42.059 -0.054 0.000 1.168 202 L HN 0.705 nan 8.230 nan 0.000 0.434 203 G N 0.861 109.700 108.800 0.065 0.000 2.452 203 G HA2 0.321 4.281 3.960 0.000 0.000 0.324 203 G HA3 0.321 4.281 3.960 0.000 0.000 0.324 203 G C -1.136 173.742 174.900 -0.036 0.000 1.214 203 G CA -0.297 44.868 45.100 0.108 0.000 0.947 203 G HN 0.543 nan 8.290 nan 0.000 0.478 204 D N 1.826 122.177 120.400 -0.082 0.000 2.639 204 D HA 0.197 4.837 4.640 0.000 0.000 0.233 204 D C 1.750 177.857 176.300 -0.322 0.000 1.161 204 D CA -0.319 53.592 54.000 -0.148 0.000 1.003 204 D CB 0.174 40.918 40.800 -0.093 0.000 1.034 204 D HN 0.176 nan 8.370 nan 0.000 0.514 205 T N 2.086 116.441 114.554 -0.331 0.000 2.620 205 T HA -0.231 4.120 4.350 0.000 0.000 0.267 205 T C 1.855 176.397 174.700 -0.264 0.000 1.044 205 T CA 1.838 63.688 62.100 -0.416 0.000 1.161 205 T CB -0.214 68.496 68.868 -0.263 0.000 0.862 205 T HN 0.664 nan 8.240 nan 0.000 0.438 206 I N -1.067 119.447 120.570 -0.094 0.000 3.419 206 I HA 0.393 4.563 4.170 0.000 0.000 0.286 206 I C 1.874 178.088 176.117 0.162 0.000 1.268 206 I CA 0.510 61.849 61.300 0.066 0.000 1.414 206 I CB -0.820 37.199 38.000 0.031 0.000 1.074 206 I HN 0.397 nan 8.210 nan 0.000 0.457 207 G N 2.179 111.020 108.800 0.068 0.000 2.168 207 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 207 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 207 G C 0.880 175.808 174.900 0.046 0.000 0.977 207 G CA 0.655 45.845 45.100 0.151 0.000 0.659 207 G HN 0.661 nan 8.290 nan 0.000 0.533 208 V N -1.155 118.650 119.914 -0.182 0.000 3.461 208 V HA 0.519 4.639 4.120 0.000 0.000 0.267 208 V C 1.586 177.508 176.094 -0.287 0.000 1.186 208 V CA 0.941 62.931 62.300 -0.516 0.000 1.154 208 V CB -0.532 30.998 31.823 -0.487 0.000 0.802 208 V HN 1.194 nan 8.190 nan 0.000 0.474 209 G N 1.410 110.118 108.800 -0.153 0.000 2.491 209 G HA2 0.468 4.428 3.960 0.000 0.000 0.242 209 G HA3 0.468 4.428 3.960 0.000 0.000 0.242 209 G C 0.051 174.905 174.900 -0.078 0.000 1.266 209 G CA 0.636 45.674 45.100 -0.104 0.000 0.844 209 G HN 0.725 nan 8.290 nan 0.000 0.571 210 T N -0.185 114.330 114.554 -0.064 0.000 2.930 210 T HA 0.606 4.956 4.350 0.000 0.000 0.290 210 T C -1.530 173.152 174.700 -0.031 0.000 1.052 210 T CA -1.623 60.452 62.100 -0.042 0.000 1.017 210 T CB 2.578 71.419 68.868 -0.044 0.000 1.137 210 T HN 0.253 nan 8.240 nan 0.000 0.511 211 P HA -0.174 nan 4.420 nan 0.000 0.218 211 P C 1.645 178.933 177.300 -0.020 0.000 1.152 211 P CA 1.847 64.937 63.100 -0.017 0.000 0.857 211 P CB -0.534 31.159 31.700 -0.011 0.000 0.787 212 G N 0.020 108.807 108.800 -0.022 0.000 2.403 212 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 212 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 212 G C 1.578 176.462 174.900 -0.026 0.000 1.154 212 G CA 0.250 45.336 45.100 -0.022 0.000 0.784 212 G HN 0.141 nan 8.290 nan 0.000 0.538 213 I N 0.734 121.284 120.570 -0.033 0.000 2.286 213 I HA -0.099 4.071 4.170 0.000 0.000 0.248 213 I C 2.569 178.664 176.117 -0.036 0.000 1.115 213 I CA 1.173 62.451 61.300 -0.037 0.000 1.392 213 I CB -0.811 37.160 38.000 -0.048 0.000 1.065 213 I HN 0.237 nan 8.210 nan 0.000 0.418 214 M N 1.123 120.703 119.600 -0.033 0.000 2.175 214 M HA -0.192 4.288 4.480 0.000 0.000 0.264 214 M C 2.195 178.478 176.300 -0.029 0.000 1.063 214 M CA 1.803 57.084 55.300 -0.031 0.000 1.119 214 M CB -0.513 32.072 32.600 -0.026 0.000 1.377 214 M HN 0.021 nan 8.290 nan 0.000 0.415 215 K N -0.264 120.121 120.400 -0.025 0.000 2.026 215 K HA -0.190 4.130 4.320 0.000 0.000 0.208 215 K C 1.532 178.116 176.600 -0.025 0.000 1.048 215 K CA 1.924 58.197 56.287 -0.024 0.000 0.929 215 K CB -0.266 32.222 32.500 -0.020 0.000 0.713 215 K HN 0.373 nan 8.250 nan 0.000 0.439 216 D N 0.648 121.032 120.400 -0.025 0.000 2.097 216 D HA -0.216 4.424 4.640 0.000 0.000 0.195 216 D C 1.889 178.172 176.300 -0.028 0.000 0.989 216 D CA 1.005 54.990 54.000 -0.025 0.000 0.827 216 D CB -0.158 40.628 40.800 -0.024 0.000 0.966 216 D HN 0.251 nan 8.370 nan 0.000 0.456 217 M N 0.714 120.295 119.600 -0.032 0.000 2.065 217 M HA -0.147 4.333 4.480 0.000 0.000 0.259 217 M C 2.225 178.501 176.300 -0.040 0.000 1.069 217 M CA 1.250 56.528 55.300 -0.036 0.000 1.110 217 M CB -0.644 31.931 32.600 -0.040 0.000 1.328 217 M HN 0.003 nan 8.290 nan 0.000 0.405 218 L N -0.687 120.512 121.223 -0.039 0.000 2.131 218 L HA -0.206 4.134 4.340 0.000 0.000 0.210 218 L C 2.656 179.500 176.870 -0.043 0.000 1.092 218 L CA 1.321 56.135 54.840 -0.044 0.000 0.759 218 L CB -0.758 41.277 42.059 -0.039 0.000 0.903 218 L HN 0.407 nan 8.230 nan 0.000 0.435 219 S N -0.330 115.349 115.700 -0.035 0.000 2.356 219 S HA -0.175 4.295 4.470 0.000 0.000 0.223 219 S C 2.136 176.716 174.600 -0.034 0.000 1.032 219 S CA 1.304 59.484 58.200 -0.033 0.000 1.005 219 S CB -0.044 63.140 63.200 -0.026 0.000 0.867 219 S HN 0.461 nan 8.310 nan 0.000 0.449 220 A N 0.750 123.550 122.820 -0.032 0.000 1.902 220 A HA -0.013 4.307 4.320 0.000 0.000 0.217 220 A C 2.308 179.869 177.584 -0.039 0.000 1.181 220 A CA 1.788 53.807 52.037 -0.030 0.000 0.623 220 A CB -1.000 17.985 19.000 -0.025 0.000 0.818 220 A HN 0.447 nan 8.150 nan 0.000 0.443 221 V N -0.094 119.791 119.914 -0.048 0.000 2.343 221 V HA -0.308 3.812 4.120 0.000 0.000 0.247 221 V C 2.558 178.604 176.094 -0.079 0.000 1.051 221 V CA 2.196 64.458 62.300 -0.065 0.000 1.036 221 V CB -0.789 30.990 31.823 -0.075 0.000 0.654 221 V HN 0.577 nan 8.190 nan 0.000 0.451 222 M N -0.606 118.950 119.600 -0.073 0.000 2.539 222 M HA -0.175 4.306 4.480 0.000 0.000 0.261 222 M C 2.206 178.463 176.300 -0.071 0.000 1.069 222 M CA 1.266 56.518 55.300 -0.079 0.000 1.081 222 M CB -0.316 32.247 32.600 -0.063 0.000 1.412 222 M HN 0.360 nan 8.290 nan 0.000 0.482 223 Q N 0.181 119.947 119.800 -0.057 0.000 2.187 223 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 223 Q C 1.672 177.642 176.000 -0.050 0.000 0.957 223 Q CA 1.127 56.903 55.803 -0.045 0.000 0.857 223 Q CB 0.037 28.756 28.738 -0.031 0.000 0.929 223 Q HN 0.581 nan 8.270 nan 0.000 0.453 224 E N -0.187 119.977 120.200 -0.061 0.000 2.290 224 E HA 0.104 4.454 4.350 0.000 0.000 0.197 224 E C 0.358 176.885 176.600 -0.121 0.000 0.948 224 E CA 0.217 56.581 56.400 -0.061 0.000 0.895 224 E CB 0.826 30.504 29.700 -0.036 0.000 0.865 224 E HN -0.005 nan 8.360 nan 0.000 0.486 225 V N 4.716 124.518 119.914 -0.186 0.000 2.495 225 V HA 0.255 4.376 4.120 0.000 0.000 0.298 225 V C -2.328 173.565 176.094 -0.335 0.000 1.031 225 V CA -2.121 59.955 62.300 -0.373 0.000 0.871 225 V CB 1.882 33.470 31.823 -0.392 0.000 0.988 225 V HN 0.006 nan 8.190 nan 0.000 0.432 226 P HA -0.000 nan 4.420 nan 0.000 0.266 226 P C 0.713 177.895 177.300 -0.197 0.000 1.195 226 P CA -0.174 62.784 63.100 -0.237 0.000 0.768 226 P CB 1.087 32.671 31.700 -0.195 0.000 0.838 227 L N 3.976 125.126 121.223 -0.121 0.000 2.081 227 L HA -0.195 4.145 4.340 0.000 0.000 0.212 227 L C 2.483 179.303 176.870 -0.084 0.000 1.080 227 L CA 2.291 57.075 54.840 -0.094 0.000 0.754 227 L CB -1.764 40.257 42.059 -0.063 0.000 0.893 227 L HN 0.522 nan 8.230 nan 0.000 0.433 228 A N -1.165 121.615 122.820 -0.067 0.000 2.067 228 A HA 0.034 4.355 4.320 0.000 0.000 0.219 228 A C 2.143 179.688 177.584 -0.064 0.000 1.158 228 A CA 1.277 53.288 52.037 -0.044 0.000 0.661 228 A CB -0.739 18.257 19.000 -0.007 0.000 0.801 228 A HN 0.457 nan 8.150 nan 0.000 0.452 229 A N -1.287 121.477 122.820 -0.094 0.000 2.337 229 A HA 0.518 4.838 4.320 0.000 0.000 0.227 229 A C 0.167 177.663 177.584 -0.146 0.000 1.259 229 A CA -0.027 51.947 52.037 -0.105 0.000 0.870 229 A CB -0.207 18.773 19.000 -0.033 0.000 0.927 229 A HN 0.283 nan 8.150 nan 0.000 0.497 230 L N -0.325 120.817 121.223 -0.135 0.000 2.334 230 L HA 0.794 5.134 4.340 0.000 0.000 0.275 230 L C 0.220 177.023 176.870 -0.112 0.000 1.036 230 L CA -0.607 54.157 54.840 -0.127 0.000 0.807 230 L CB 1.355 43.347 42.059 -0.111 0.000 1.231 230 L HN 0.206 nan 8.230 nan 0.000 0.438 231 A N 1.964 124.717 122.820 -0.111 0.000 2.515 231 A HA 0.770 5.090 4.320 0.000 0.000 0.298 231 A C -1.495 176.064 177.584 -0.041 0.000 1.059 231 A CA -0.562 51.426 52.037 -0.082 0.000 0.698 231 A CB 1.938 20.866 19.000 -0.121 0.000 1.289 231 A HN 0.451 nan 8.150 nan 0.000 0.404 232 V N 1.258 121.176 119.914 0.006 0.000 2.667 232 V HA 0.725 4.845 4.120 0.000 0.000 0.308 232 V C -0.966 175.211 176.094 0.138 0.000 1.048 232 V CA -0.401 61.926 62.300 0.045 0.000 0.928 232 V CB 1.788 33.622 31.823 0.019 0.000 1.004 232 V HN 1.080 nan 8.190 nan 0.000 0.444 233 H N 4.702 123.798 119.070 0.043 0.000 2.917 233 H HA 0.540 5.096 4.556 0.000 0.000 0.279 233 H C -0.927 174.442 175.328 0.068 0.000 1.211 233 H CA -0.338 55.771 56.048 0.102 0.000 1.534 233 H CB 0.526 30.405 29.762 0.196 0.000 1.581 233 H HN 0.815 nan 8.280 nan 0.000 0.510 234 C N 3.616 122.878 119.300 -0.063 0.000 2.376 234 C HA 0.386 4.846 4.460 0.000 0.000 0.335 234 C C 0.179 175.199 174.990 0.049 0.000 1.229 234 C CA -0.599 58.402 59.018 -0.029 0.000 1.867 234 C CB 0.359 28.099 27.740 -0.000 0.000 2.319 234 C HN 0.843 nan 8.230 nan 0.000 0.515 235 H N 0.534 119.557 119.070 -0.079 0.000 2.467 235 H HA 0.127 4.683 4.556 0.000 0.000 0.331 235 H C -0.190 175.135 175.328 -0.005 0.000 1.120 235 H CA -0.255 55.760 56.048 -0.055 0.000 1.270 235 H CB 1.499 31.255 29.762 -0.010 0.000 1.466 235 H HN 0.634 nan 8.280 nan 0.000 0.504 236 D N 1.307 121.755 120.400 0.078 0.000 2.336 236 D HA -0.004 4.636 4.640 0.000 0.000 0.228 236 D C 1.175 177.504 176.300 0.047 0.000 1.120 236 D CA 0.185 54.216 54.000 0.050 0.000 0.839 236 D CB 0.239 41.039 40.800 0.000 0.000 0.932 236 D HN 0.519 nan 8.370 nan 0.000 0.509 237 T N -0.466 114.138 114.554 0.083 0.000 2.680 237 T HA -0.249 4.101 4.350 0.000 0.000 0.268 237 T C 0.977 175.602 174.700 -0.125 0.000 1.033 237 T CA 1.400 63.498 62.100 -0.003 0.000 1.152 237 T CB -0.316 68.606 68.868 0.091 0.000 0.859 237 T HN 0.383 nan 8.240 nan 0.000 0.452 238 Y N 0.105 120.411 120.300 0.009 0.000 2.555 238 Y HA 0.425 4.975 4.550 -0.000 0.000 0.259 238 Y C 1.654 177.552 175.900 -0.003 0.000 1.179 238 Y CA -0.334 57.767 58.100 0.001 0.000 1.230 238 Y CB 0.219 38.679 38.460 -0.000 0.000 1.146 238 Y HN 0.304 nan 8.280 nan 0.000 0.526 239 G N 0.528 109.385 108.800 0.096 0.000 2.225 239 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 239 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 239 G C 0.817 175.754 174.900 0.062 0.000 1.024 239 G CA 0.447 45.580 45.100 0.055 0.000 0.784 239 G HN 0.377 nan 8.290 nan 0.000 0.507 240 Q N -1.150 118.699 119.800 0.082 0.000 2.247 240 Q HA 0.464 4.804 4.340 0.000 0.000 0.211 240 Q C 2.551 178.574 176.000 0.037 0.000 0.861 240 Q CA 0.854 56.688 55.803 0.053 0.000 0.949 240 Q CB 0.145 28.911 28.738 0.047 0.000 1.115 240 Q HN 0.753 nan 8.270 nan 0.000 0.507 241 A N 1.598 124.444 122.820 0.042 0.000 1.859 241 A HA -0.227 4.093 4.320 0.000 0.000 0.218 241 A C 2.034 179.628 177.584 0.017 0.000 1.209 241 A CA 1.677 53.731 52.037 0.029 0.000 0.639 241 A CB -0.736 18.278 19.000 0.024 0.000 0.835 241 A HN 0.316 nan 8.150 nan 0.000 0.450 242 L N -0.612 120.621 121.223 0.017 0.000 2.046 242 L HA -0.054 4.286 4.340 0.000 0.000 0.208 242 L C 2.818 179.697 176.870 0.016 0.000 1.077 242 L CA 2.107 56.957 54.840 0.017 0.000 0.747 242 L CB -0.912 41.160 42.059 0.021 0.000 0.896 242 L HN 0.411 nan 8.230 nan 0.000 0.432 243 A N -0.792 122.038 122.820 0.015 0.000 1.902 243 A HA -0.241 4.079 4.320 0.000 0.000 0.217 243 A C 2.132 179.720 177.584 0.006 0.000 1.181 243 A CA 2.040 54.084 52.037 0.011 0.000 0.623 243 A CB -0.870 18.137 19.000 0.012 0.000 0.818 243 A HN 0.647 nan 8.150 nan 0.000 0.443 244 N N -0.950 117.754 118.700 0.005 0.000 2.166 244 N HA -0.114 4.626 4.740 0.000 0.000 0.186 244 N C 1.611 177.120 175.510 -0.001 0.000 1.019 244 N CA 1.561 54.611 53.050 -0.001 0.000 0.856 244 N CB -0.189 38.296 38.487 -0.003 0.000 0.993 244 N HN 0.445 nan 8.380 nan 0.000 0.426 245 T N 2.003 116.560 114.554 0.004 0.000 2.746 245 T HA -0.077 4.273 4.350 0.000 0.000 0.267 245 T C 1.830 176.531 174.700 0.003 0.000 1.039 245 T CA 0.484 62.586 62.100 0.005 0.000 1.142 245 T CB -0.183 68.691 68.868 0.009 0.000 0.866 245 T HN 0.160 nan 8.240 nan 0.000 0.444 246 L N 0.790 122.016 121.223 0.005 0.000 2.046 246 L HA -0.063 4.277 4.340 0.000 0.000 0.208 246 L C 2.365 179.234 176.870 -0.001 0.000 1.077 246 L CA 1.957 56.799 54.840 0.004 0.000 0.747 246 L CB -0.853 41.210 42.059 0.007 0.000 0.896 246 L HN 0.323 nan 8.230 nan 0.000 0.432 247 M N 0.308 119.906 119.600 -0.003 0.000 2.117 247 M HA -0.134 4.347 4.480 0.000 0.000 0.262 247 M C 2.215 178.509 176.300 -0.011 0.000 1.065 247 M CA 2.202 57.498 55.300 -0.008 0.000 1.114 247 M CB -0.653 31.941 32.600 -0.010 0.000 1.361 247 M HN 0.243 nan 8.290 nan 0.000 0.408 248 A N -0.130 122.683 122.820 -0.011 0.000 1.933 248 A HA -0.091 4.229 4.320 0.000 0.000 0.218 248 A C 2.177 179.752 177.584 -0.014 0.000 1.175 248 A CA 1.679 53.707 52.037 -0.015 0.000 0.628 248 A CB -1.081 17.911 19.000 -0.013 0.000 0.814 248 A HN 0.596 nan 8.150 nan 0.000 0.444 249 L N -0.962 120.256 121.223 -0.009 0.000 2.093 249 L HA -0.223 4.118 4.340 0.000 0.000 0.208 249 L C 2.757 179.621 176.870 -0.009 0.000 1.085 249 L CA 1.385 56.220 54.840 -0.008 0.000 0.755 249 L CB -0.531 41.526 42.059 -0.004 0.000 0.904 249 L HN 0.482 nan 8.230 nan 0.000 0.435 250 Q N -0.908 118.887 119.800 -0.009 0.000 2.291 250 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 250 Q C 2.046 178.038 176.000 -0.012 0.000 0.970 250 Q CA 0.894 56.692 55.803 -0.009 0.000 0.876 250 Q CB 0.081 28.814 28.738 -0.008 0.000 0.935 250 Q HN 0.463 nan 8.270 nan 0.000 0.455 251 M N -1.800 117.791 119.600 -0.016 0.000 2.514 251 M HA 0.114 4.594 4.480 0.000 0.000 0.258 251 M C 1.201 177.488 176.300 -0.022 0.000 1.119 251 M CA 1.059 56.347 55.300 -0.020 0.000 1.111 251 M CB 0.486 33.072 32.600 -0.024 0.000 1.390 251 M HN 0.395 nan 8.290 nan 0.000 0.475 252 G N 0.060 108.847 108.800 -0.020 0.000 2.205 252 G HA2 -0.150 3.810 3.960 0.000 0.000 0.180 252 G HA3 -0.150 3.810 3.960 0.000 0.000 0.180 252 G C 0.044 174.929 174.900 -0.025 0.000 1.004 252 G CA -0.231 44.856 45.100 -0.021 0.000 0.670 252 G HN 0.252 nan 8.290 nan 0.000 0.496 253 V N 2.333 122.231 119.914 -0.027 0.000 2.529 253 V HA 0.424 4.544 4.120 0.000 0.000 0.292 253 V C 1.552 177.633 176.094 -0.022 0.000 1.028 253 V CA 1.221 63.502 62.300 -0.031 0.000 1.074 253 V CB 1.433 33.237 31.823 -0.031 0.000 0.958 253 V HN 0.893 nan 8.190 nan 0.000 0.481 254 S N 2.890 118.576 115.700 -0.023 0.000 2.559 254 S HA 0.253 4.723 4.470 0.000 0.000 0.226 254 S C 0.008 174.600 174.600 -0.014 0.000 1.000 254 S CA 0.031 58.223 58.200 -0.013 0.000 0.948 254 S CB 0.758 63.954 63.200 -0.006 0.000 0.870 254 S HN 0.807 nan 8.310 nan 0.000 0.497 255 V N 0.116 120.016 119.914 -0.022 0.000 2.638 255 V HA 0.892 5.012 4.120 0.000 0.000 0.306 255 V C -1.103 174.986 176.094 -0.010 0.000 1.052 255 V CA -0.620 61.668 62.300 -0.020 0.000 0.885 255 V CB 1.741 33.541 31.823 -0.039 0.000 0.999 255 V HN 0.269 nan 8.190 nan 0.000 0.424 256 V N 5.011 124.929 119.914 0.008 0.000 2.841 256 V HA 0.695 4.815 4.120 0.000 0.000 0.310 256 V C -1.119 175.013 176.094 0.063 0.000 1.090 256 V CA -0.369 61.950 62.300 0.032 0.000 0.930 256 V CB 2.296 34.131 31.823 0.021 0.000 1.014 256 V HN 1.066 nan 8.190 nan 0.000 0.425 257 D N 3.662 124.136 120.400 0.124 0.000 2.253 257 D HA 0.804 5.444 4.640 0.000 0.000 0.249 257 D C -0.326 176.040 176.300 0.111 0.000 1.049 257 D CA 0.252 54.371 54.000 0.198 0.000 0.929 257 D CB 1.791 42.910 40.800 0.531 0.000 1.176 257 D HN 0.980 nan 8.370 nan 0.000 0.437 258 S N -0.926 114.834 115.700 0.101 0.000 2.578 258 S HA 0.495 4.965 4.470 0.000 0.000 0.272 258 S C -0.881 173.748 174.600 0.048 0.000 1.145 258 S CA -1.050 57.174 58.200 0.039 0.000 0.835 258 S CB 1.474 64.688 63.200 0.023 0.000 1.104 258 S HN 0.229 nan 8.310 nan 0.000 0.458 259 S N 0.268 115.978 115.700 0.016 0.000 2.608 259 S HA 0.551 5.021 4.470 0.000 0.000 0.291 259 S C 1.315 175.923 174.600 0.013 0.000 1.146 259 S CA -0.443 57.768 58.200 0.018 0.000 1.043 259 S CB 0.996 64.191 63.200 -0.009 0.000 1.037 259 S HN 0.913 nan 8.310 nan 0.000 0.520 260 V N 3.081 123.008 119.914 0.022 0.000 2.233 260 V HA -0.158 3.963 4.120 0.000 0.000 0.252 260 V C 1.628 177.729 176.094 0.013 0.000 1.063 260 V CA 2.406 64.720 62.300 0.023 0.000 1.032 260 V CB -0.932 30.913 31.823 0.036 0.000 0.645 260 V HN 1.010 nan 8.190 nan 0.000 0.446 261 A N -1.889 120.931 122.820 0.001 0.000 2.843 261 A HA 0.566 4.886 4.320 0.000 0.000 0.248 261 A C 1.032 178.602 177.584 -0.023 0.000 0.904 261 A CA 0.666 52.698 52.037 -0.008 0.000 1.091 261 A CB 0.401 19.398 19.000 -0.005 0.000 1.208 261 A HN 1.398 nan 8.150 nan 0.000 0.476 262 G N -0.338 108.444 108.800 -0.029 0.000 2.159 262 G HA2 -0.216 3.744 3.960 0.000 0.000 0.256 262 G HA3 -0.216 3.744 3.960 0.000 0.000 0.256 262 G C 0.269 175.135 174.900 -0.058 0.000 0.977 262 G CA 0.207 45.278 45.100 -0.048 0.000 0.652 262 G HN 0.685 nan 8.290 nan 0.000 0.531 263 L N 0.406 121.604 121.223 -0.043 0.000 2.543 263 L HA 0.384 4.724 4.340 0.000 0.000 0.285 263 L C 1.379 178.212 176.870 -0.062 0.000 1.236 263 L CA 1.515 56.330 54.840 -0.043 0.000 0.871 263 L CB 0.198 42.244 42.059 -0.022 0.000 1.121 263 L HN 1.410 nan 8.230 nan 0.000 0.501 264 G N 1.580 110.343 108.800 -0.062 0.000 2.629 264 G HA2 0.273 4.233 3.960 0.000 0.000 0.686 264 G HA3 0.273 4.233 3.960 0.000 0.000 0.686 264 G C -0.569 174.268 174.900 -0.105 0.000 1.232 264 G CA -0.595 44.457 45.100 -0.079 0.000 0.803 264 G HN 1.031 nan 8.290 nan 0.000 0.638 273 S N -1.481 114.165 115.700 -0.089 0.000 2.550 273 S HA 0.737 5.207 4.470 0.000 0.000 0.270 273 S C 0.289 174.827 174.600 -0.104 0.000 1.145 273 S CA 0.149 58.299 58.200 -0.084 0.000 0.852 273 S CB 1.138 64.293 63.200 -0.076 0.000 1.119 273 S HN 2.132 nan 8.310 nan 0.000 0.465 274 G N 1.311 110.025 108.800 -0.143 0.000 3.223 274 G HA2 0.348 4.308 3.960 0.000 0.000 0.198 274 G HA3 0.348 4.308 3.960 0.000 0.000 0.198 274 G C -0.195 174.477 174.900 -0.380 0.000 1.980 274 G CA -0.544 44.392 45.100 -0.274 0.000 0.828 274 G HN 0.707 nan 8.290 nan 0.000 0.680 275 N N 0.311 118.791 118.700 -0.367 0.000 2.424 275 N HA 0.191 4.931 4.740 0.000 0.000 0.257 275 N C -0.242 175.192 175.510 -0.126 0.000 1.250 275 N CA -0.532 52.353 53.050 -0.276 0.000 0.946 275 N CB 1.441 39.812 38.487 -0.194 0.000 1.175 275 N HN 0.253 nan 8.380 nan 0.000 0.477 276 L N 1.116 122.289 121.223 -0.083 0.000 2.513 276 L HA 0.192 4.532 4.340 0.000 0.000 0.272 276 L C 0.156 177.007 176.870 -0.032 0.000 1.187 276 L CA -0.353 54.462 54.840 -0.041 0.000 0.895 276 L CB -0.298 41.746 42.059 -0.025 0.000 1.147 276 L HN 0.592 nan 8.230 nan 0.000 0.483 277 A N 3.959 126.765 122.820 -0.024 0.000 2.492 277 A HA 0.265 4.585 4.320 0.000 0.000 0.254 277 A C 1.268 178.852 177.584 0.000 0.000 1.091 277 A CA 0.452 52.480 52.037 -0.016 0.000 0.768 277 A CB -0.242 18.747 19.000 -0.019 0.000 1.028 277 A HN 0.966 nan 8.150 nan 0.000 0.498 278 T N 2.349 116.906 114.554 0.006 0.000 2.833 278 T HA -0.116 4.234 4.350 0.000 0.000 0.269 278 T C 1.507 176.221 174.700 0.024 0.000 1.054 278 T CA 2.229 64.338 62.100 0.015 0.000 1.135 278 T CB -0.145 68.732 68.868 0.015 0.000 0.869 278 T HN 0.827 nan 8.240 nan 0.000 0.466 279 E N 1.276 121.491 120.200 0.024 0.000 2.107 279 E HA -0.064 4.286 4.350 0.000 0.000 0.191 279 E C 1.949 178.590 176.600 0.069 0.000 0.982 279 E CA 0.912 57.337 56.400 0.042 0.000 0.809 279 E CB -0.217 29.499 29.700 0.027 0.000 0.756 279 E HN 0.385 nan 8.360 nan 0.000 0.459 280 D N 0.165 120.588 120.400 0.038 0.000 2.144 280 D HA -0.118 4.522 4.640 0.000 0.000 0.200 280 D C 1.799 178.155 176.300 0.094 0.000 0.978 280 D CA 0.513 54.540 54.000 0.044 0.000 0.833 280 D CB -0.171 40.629 40.800 0.001 0.000 0.961 280 D HN 0.091 nan 8.370 nan 0.000 0.470 281 L N 0.883 122.143 121.223 0.061 0.000 2.027 281 L HA -0.090 4.251 4.340 0.000 0.000 0.206 281 L C 2.251 179.154 176.870 0.055 0.000 1.074 281 L CA 1.314 56.184 54.840 0.051 0.000 0.745 281 L CB -0.701 41.374 42.059 0.027 0.000 0.898 281 L HN 0.074 nan 8.230 nan 0.000 0.433 282 V N -1.997 117.949 119.914 0.053 0.000 2.626 282 V HA -0.257 3.863 4.120 0.000 0.000 0.252 282 V C 2.360 178.480 176.094 0.043 0.000 1.067 282 V CA 1.697 64.014 62.300 0.029 0.000 1.081 282 V CB -1.460 30.372 31.823 0.014 0.000 0.686 282 V HN 0.600 nan 8.190 nan 0.000 0.468 283 Y N 0.741 121.035 120.300 -0.011 0.000 2.145 283 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 283 Y C 2.649 178.546 175.900 -0.005 0.000 1.145 283 Y CA 2.826 60.922 58.100 -0.007 0.000 1.148 283 Y CB -0.149 38.308 38.460 -0.005 0.000 0.981 283 Y HN 0.286 nan 8.280 nan 0.000 0.507 284 M N -0.531 119.156 119.600 0.145 0.000 2.086 284 M HA -0.216 4.264 4.480 0.000 0.000 0.261 284 M C 1.963 178.247 176.300 -0.027 0.000 1.067 284 M CA 1.918 57.257 55.300 0.064 0.000 1.116 284 M CB -0.349 32.303 32.600 0.087 0.000 1.348 284 M HN 0.418 nan 8.290 nan 0.000 0.407 285 L N -0.117 121.094 121.223 -0.019 0.000 2.042 285 L HA -0.237 4.103 4.340 0.000 0.000 0.210 285 L C 2.414 179.246 176.870 -0.063 0.000 1.076 285 L CA 1.673 56.493 54.840 -0.033 0.000 0.749 285 L CB -0.857 41.185 42.059 -0.027 0.000 0.893 285 L HN 0.440 nan 8.230 nan 0.000 0.432 286 E N 0.137 120.277 120.200 -0.100 0.000 2.085 286 E HA -0.199 4.151 4.350 0.000 0.000 0.194 286 E C 2.176 178.685 176.600 -0.152 0.000 0.994 286 E CA 1.166 57.490 56.400 -0.126 0.000 0.801 286 E CB -0.186 29.413 29.700 -0.169 0.000 0.743 286 E HN 0.490 nan 8.360 nan 0.000 0.453 287 G N 0.632 109.301 108.800 -0.219 0.000 2.432 287 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 287 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 287 G C 1.337 176.183 174.900 -0.090 0.000 1.135 287 G CA 0.271 45.261 45.100 -0.184 0.000 0.767 287 G HN 0.171 nan 8.290 nan 0.000 0.550 288 L N 0.642 121.826 121.223 -0.065 0.000 2.478 288 L HA 0.194 4.534 4.340 0.000 0.000 0.223 288 L C 2.157 179.011 176.870 -0.026 0.000 1.140 288 L CA 1.266 56.086 54.840 -0.034 0.000 0.842 288 L CB -1.126 40.921 42.059 -0.020 0.000 0.953 288 L HN 0.468 nan 8.230 nan 0.000 0.452 289 G N 0.390 109.170 108.800 -0.033 0.000 2.137 289 G HA2 -0.275 3.685 3.960 0.000 0.000 0.237 289 G HA3 -0.275 3.685 3.960 0.000 0.000 0.237 289 G C 0.374 175.279 174.900 0.007 0.000 1.002 289 G CA -0.005 45.087 45.100 -0.015 0.000 0.702 289 G HN 0.328 nan 8.290 nan 0.000 0.515 290 I N 1.008 121.580 120.570 0.003 0.000 2.342 290 I HA 0.268 4.438 4.170 0.000 0.000 0.291 290 I C 0.975 177.119 176.117 0.044 0.000 1.010 290 I CA -1.080 60.235 61.300 0.025 0.000 1.308 290 I CB 0.858 38.861 38.000 0.006 0.000 1.400 290 I HN 0.269 nan 8.210 nan 0.000 0.488 291 H N 4.722 123.783 119.070 -0.014 0.000 2.848 291 H HA 0.033 4.589 4.556 0.000 0.000 0.341 291 H C 0.529 175.852 175.328 -0.008 0.000 1.060 291 H CA 0.838 56.879 56.048 -0.011 0.000 1.444 291 H CB 1.128 30.885 29.762 -0.007 0.000 1.446 291 H HN 0.644 nan 8.280 nan 0.000 0.583 292 T N 1.897 116.050 114.554 -0.668 0.000 3.010 292 T HA 0.187 4.537 4.350 0.000 0.000 0.253 292 T C 1.395 175.743 174.700 -0.587 0.000 0.939 292 T CA 0.805 62.614 62.100 -0.486 0.000 0.910 292 T CB -0.432 68.307 68.868 -0.215 0.000 1.226 292 T HN 0.995 nan 8.240 nan 0.000 0.508 293 G N 1.268 109.650 108.800 -0.697 0.000 2.189 293 G HA2 -0.223 3.737 3.960 0.000 0.000 0.267 293 G HA3 -0.223 3.737 3.960 0.000 0.000 0.267 293 G C 0.151 174.987 174.900 -0.106 0.000 0.975 293 G CA 0.523 45.477 45.100 -0.242 0.000 0.644 293 G HN 0.733 nan 8.290 nan 0.000 0.537 294 V N 1.395 121.235 119.914 -0.123 0.000 2.481 294 V HA 0.442 4.562 4.120 0.000 0.000 0.286 294 V C 0.464 176.537 176.094 -0.036 0.000 1.042 294 V CA -0.866 61.394 62.300 -0.067 0.000 0.928 294 V CB 1.813 33.597 31.823 -0.065 0.000 0.986 294 V HN 0.406 nan 8.190 nan 0.000 0.462 295 N N 4.027 122.716 118.700 -0.018 0.000 2.462 295 N HA 0.086 4.826 4.740 0.000 0.000 0.242 295 N C 0.760 176.273 175.510 0.006 0.000 1.010 295 N CA -0.482 52.567 53.050 -0.001 0.000 0.939 295 N CB 1.414 39.905 38.487 0.006 0.000 1.127 295 N HN 0.633 nan 8.380 nan 0.000 0.509 296 L N 4.632 125.863 121.223 0.014 0.000 2.013 296 L HA -0.227 4.113 4.340 0.000 0.000 0.212 296 L C 2.135 179.025 176.870 0.032 0.000 1.073 296 L CA 1.899 56.757 54.840 0.031 0.000 0.753 296 L CB -0.459 41.632 42.059 0.054 0.000 0.890 296 L HN 0.587 nan 8.230 nan 0.000 0.432 297 Q N 0.170 119.988 119.800 0.030 0.000 2.014 297 Q HA -0.264 4.076 4.340 0.000 0.000 0.207 297 Q C 2.279 178.293 176.000 0.023 0.000 0.993 297 Q CA 2.224 58.044 55.803 0.028 0.000 0.850 297 Q CB -0.541 28.212 28.738 0.026 0.000 0.916 297 Q HN 0.591 nan 8.270 nan 0.000 0.417 298 K N 0.556 120.966 120.400 0.018 0.000 2.103 298 K HA -0.082 4.238 4.320 0.000 0.000 0.207 298 K C 2.236 178.844 176.600 0.013 0.000 1.048 298 K CA 0.683 56.977 56.287 0.013 0.000 0.930 298 K CB -0.239 32.265 32.500 0.006 0.000 0.716 298 K HN 0.138 nan 8.250 nan 0.000 0.444 299 L N 1.085 122.316 121.223 0.013 0.000 2.017 299 L HA -0.192 4.148 4.340 0.000 0.000 0.208 299 L C 2.161 179.047 176.870 0.026 0.000 1.073 299 L CA 1.216 56.065 54.840 0.015 0.000 0.745 299 L CB -0.149 41.918 42.059 0.013 0.000 0.894 299 L HN 0.233 nan 8.230 nan 0.000 0.432 300 L N -0.352 120.888 121.223 0.028 0.000 2.079 300 L HA -0.253 4.087 4.340 0.000 0.000 0.210 300 L C 2.524 179.417 176.870 0.039 0.000 1.081 300 L CA 1.357 56.215 54.840 0.031 0.000 0.752 300 L CB -0.448 41.628 42.059 0.028 0.000 0.896 300 L HN 0.338 nan 8.230 nan 0.000 0.433 301 E N 0.084 120.308 120.200 0.040 0.000 2.031 301 E HA -0.252 4.098 4.350 0.000 0.000 0.193 301 E C 2.326 178.976 176.600 0.084 0.000 0.994 301 E CA 1.232 57.664 56.400 0.052 0.000 0.800 301 E CB -0.263 29.458 29.700 0.035 0.000 0.752 301 E HN 0.523 nan 8.360 nan 0.000 0.447 302 A N 1.479 124.343 122.820 0.073 0.000 1.883 302 A HA -0.160 4.160 4.320 0.000 0.000 0.217 302 A C 2.499 180.172 177.584 0.148 0.000 1.186 302 A CA 1.947 54.052 52.037 0.114 0.000 0.624 302 A CB -1.354 17.688 19.000 0.070 0.000 0.822 302 A HN 0.374 nan 8.150 nan 0.000 0.444 303 G N -0.404 108.448 108.800 0.087 0.000 2.422 303 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 303 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 303 G C 1.479 176.415 174.900 0.059 0.000 1.146 303 G CA 1.339 46.476 45.100 0.061 0.000 0.769 303 G HN 0.600 nan 8.290 nan 0.000 0.547 304 N N -0.132 118.614 118.700 0.076 0.000 2.043 304 N HA -0.137 4.604 4.740 0.000 0.000 0.193 304 N C 1.802 177.367 175.510 0.092 0.000 1.037 304 N CA 1.277 54.368 53.050 0.068 0.000 0.851 304 N CB -0.383 38.149 38.487 0.074 0.000 1.027 304 N HN 0.244 nan 8.380 nan 0.000 0.422 305 F N 0.889 120.840 119.950 0.002 0.000 2.043 305 F HA -0.180 4.347 4.527 0.000 0.000 0.297 305 F C 2.118 177.919 175.800 0.002 0.000 1.121 305 F CA 1.277 59.280 58.000 0.004 0.000 1.199 305 F CB -0.870 38.135 39.000 0.008 0.000 0.968 305 F HN 0.149 nan 8.300 nan 0.000 0.478 306 I N 0.122 120.592 120.570 -0.165 0.000 2.286 306 I HA -0.263 3.907 4.170 0.000 0.000 0.248 306 I C 2.310 178.300 176.117 -0.212 0.000 1.115 306 I CA 1.369 62.504 61.300 -0.275 0.000 1.392 306 I CB -1.066 36.904 38.000 -0.049 0.000 1.065 306 I HN 0.361 nan 8.210 nan 0.000 0.418 307 C N 0.232 119.462 119.300 -0.117 0.000 2.440 307 C HA -0.141 4.319 4.460 0.000 0.000 0.278 307 C C 2.672 177.596 174.990 -0.111 0.000 1.295 307 C CA 0.984 59.948 59.018 -0.090 0.000 1.738 307 C CB -1.158 26.553 27.740 -0.048 0.000 1.987 307 C HN 0.568 nan 8.230 nan 0.000 0.492 308 Q N 0.695 120.417 119.800 -0.129 0.000 2.049 308 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 308 Q C 2.365 178.260 176.000 -0.175 0.000 0.971 308 Q CA 1.571 57.303 55.803 -0.118 0.000 0.833 308 Q CB -0.365 28.326 28.738 -0.078 0.000 0.896 308 Q HN 0.680 nan 8.270 nan 0.000 0.434 309 A N 0.286 122.912 122.820 -0.323 0.000 2.216 309 A HA -0.065 4.255 4.320 0.000 0.000 0.214 309 A C 1.648 179.098 177.584 -0.223 0.000 1.160 309 A CA 0.737 52.565 52.037 -0.348 0.000 0.725 309 A CB -0.032 18.553 19.000 -0.691 0.000 0.784 309 A HN 0.282 nan 8.150 nan 0.000 0.472 310 L N -0.938 120.178 121.223 -0.179 0.000 2.858 310 L HA 0.293 4.633 4.340 0.000 0.000 0.251 310 L C 0.529 177.349 176.870 -0.084 0.000 1.149 310 L CA 0.413 55.182 54.840 -0.118 0.000 0.955 310 L CB -0.684 41.311 42.059 -0.107 0.000 1.289 310 L HN 0.586 nan 8.230 nan 0.000 0.542 311 N N 1.081 119.731 118.700 -0.083 0.000 2.671 311 N HA -0.258 4.482 4.740 0.000 0.000 0.261 311 N C -0.692 174.787 175.510 -0.051 0.000 1.053 311 N CA 0.807 53.821 53.050 -0.060 0.000 0.732 311 N CB -0.349 38.108 38.487 -0.050 0.000 0.887 311 N HN 0.577 nan 8.380 nan 0.000 0.546 312 R N -0.723 119.745 120.500 -0.053 0.000 2.690 312 R HA 0.449 4.789 4.340 0.000 0.000 0.269 312 R C -1.676 174.599 176.300 -0.042 0.000 1.037 312 R CA -1.143 54.930 56.100 -0.045 0.000 0.877 312 R CB 0.418 30.690 30.300 -0.046 0.000 1.255 312 R HN -0.131 nan 8.270 nan 0.000 0.467 313 K N 1.010 121.388 120.400 -0.037 0.000 2.205 313 K HA 0.253 4.573 4.320 0.000 0.000 0.279 313 K C -0.220 176.359 176.600 -0.034 0.000 1.027 313 K CA -0.509 55.758 56.287 -0.033 0.000 0.932 313 K CB 1.764 34.246 32.500 -0.030 0.000 1.032 313 K HN 0.768 nan 8.250 nan 0.000 0.466 314 T N 0.724 115.259 114.554 -0.031 0.000 2.946 314 T HA -0.023 4.327 4.350 0.000 0.000 0.312 314 T C 0.839 175.519 174.700 -0.034 0.000 1.066 314 T CA 0.307 62.390 62.100 -0.030 0.000 1.138 314 T CB 0.256 69.110 68.868 -0.023 0.000 1.014 314 T HN 0.476 nan 8.240 nan 0.000 0.544 315 S N 2.735 118.413 115.700 -0.036 0.000 2.556 315 S HA 0.164 4.635 4.470 0.000 0.000 0.216 315 S C 0.732 175.308 174.600 -0.039 0.000 0.970 315 S CA -0.293 57.883 58.200 -0.040 0.000 0.912 315 S CB 0.202 63.374 63.200 -0.046 0.000 0.790 315 S HN 0.744 nan 8.310 nan 0.000 0.504 316 S N 2.101 117.780 115.700 -0.035 0.000 2.448 316 S HA 0.196 4.666 4.470 0.000 0.000 0.279 316 S C 1.217 175.788 174.600 -0.049 0.000 1.195 316 S CA -0.610 57.568 58.200 -0.036 0.000 1.051 316 S CB 0.273 63.457 63.200 -0.026 0.000 0.948 316 S HN 0.099 nan 8.310 nan 0.000 0.493 317 K N 3.902 124.265 120.400 -0.062 0.000 2.097 317 K HA -0.034 4.286 4.320 0.000 0.000 0.205 317 K C 1.969 178.502 176.600 -0.111 0.000 1.050 317 K CA 0.919 57.158 56.287 -0.080 0.000 0.938 317 K CB -0.656 31.791 32.500 -0.088 0.000 0.718 317 K HN 0.574 nan 8.250 nan 0.000 0.442 318 V N 1.605 121.440 119.914 -0.131 0.000 2.407 318 V HA -0.210 3.910 4.120 0.000 0.000 0.248 318 V C 2.456 178.497 176.094 -0.089 0.000 1.055 318 V CA 1.874 64.073 62.300 -0.168 0.000 1.049 318 V CB -0.763 30.972 31.823 -0.147 0.000 0.662 318 V HN 0.263 nan 8.190 nan 0.000 0.455 319 A N -0.662 122.126 122.820 -0.054 0.000 1.897 319 A HA -0.230 4.091 4.320 0.000 0.000 0.215 319 A C 2.189 179.754 177.584 -0.033 0.000 1.181 319 A CA 1.560 53.580 52.037 -0.030 0.000 0.620 319 A CB -0.392 18.597 19.000 -0.018 0.000 0.821 319 A HN 0.599 nan 8.150 nan 0.000 0.443 320 Q N -0.677 119.097 119.800 -0.043 0.000 2.124 320 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 320 Q C 2.106 178.081 176.000 -0.041 0.000 0.977 320 Q CA 1.400 57.180 55.803 -0.039 0.000 0.850 320 Q CB -0.293 28.419 28.738 -0.043 0.000 0.901 320 Q HN 0.660 nan 8.270 nan 0.000 0.429 321 A N -0.323 122.462 122.820 -0.059 0.000 2.218 321 A HA 0.029 4.350 4.320 0.000 0.000 0.209 321 A C 1.726 179.284 177.584 -0.042 0.000 1.168 321 A CA 0.699 52.702 52.037 -0.058 0.000 0.804 321 A CB 0.150 19.097 19.000 -0.088 0.000 0.834 321 A HN 0.186 nan 8.150 nan 0.000 0.482 322 T N -1.941 112.592 114.554 -0.035 0.000 3.034 322 T HA 0.270 4.620 4.350 0.000 0.000 0.248 322 T C 0.257 174.955 174.700 -0.005 0.000 1.040 322 T CA 0.930 63.022 62.100 -0.013 0.000 1.107 322 T CB -0.128 68.737 68.868 -0.004 0.000 0.932 322 T HN 0.466 nan 8.240 nan 0.000 0.474 323 C N 0.000 119.295 119.300 -0.008 0.000 2.653 323 C HA 0.000 4.460 4.460 0.000 0.000 0.325 323 C CA 0.000 59.017 59.018 -0.003 0.000 1.963 323 C CB 0.000 27.743 27.740 0.005 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568