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 2a96_1_C DATA FIRST_RESID 24 DATA SEQUENCE QPFHSPEESV NSQFYLPPPP GNDDPAFRYD KEAYFKGYAI KGSPRWKQAA DATA SEQUENCE EDADISVENI ARIFSPVVGA KISPKDTPET WNMLQNLLKV GGYYATASAK DATA SEQUENCE KYYMRTRPFV LFNHSTcRPE DENTLRKDGS YPSGHTAYST LLALVLSQAR DATA SEQUENCE PERAQELARR GWEFGQSRVI cGAHWQSDVD AGRYVGAVEF ARLQTIPAFQ DATA SEQUENCE KSLAKVREEL NDKNNLL 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 24 Q HA 0.000 nan 4.340 nan 0.000 0.214 24 Q C 0.000 175.878 176.000 -0.203 0.000 1.003 24 Q CA 0.000 55.737 55.803 -0.111 0.000 1.022 24 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 25 P HA 0.125 nan 4.420 nan 0.000 0.268 25 P C 0.106 177.286 177.300 -0.199 0.000 1.208 25 P CA -0.091 62.852 63.100 -0.263 0.000 0.777 25 P CB 0.360 32.005 31.700 -0.090 0.000 0.875 26 F N 0.073 119.983 119.950 -0.068 0.000 2.216 26 F HA -0.069 4.462 4.527 0.006 0.000 0.300 26 F C 1.478 177.325 175.800 0.078 0.000 1.085 26 F CA 1.505 59.514 58.000 0.015 0.000 1.326 26 F CB -0.847 38.188 39.000 0.058 0.000 1.027 26 F HN 0.471 nan 8.300 nan 0.000 0.497 27 H N -4.263 114.976 119.070 0.281 0.000 3.017 27 H HA 0.546 5.104 4.556 0.004 0.000 0.346 27 H C -0.330 175.138 175.328 0.234 0.000 1.286 27 H CA -1.559 54.612 56.048 0.206 0.000 1.120 27 H CB 0.482 30.344 29.762 0.167 0.000 1.860 27 H HN -0.157 nan 8.280 nan 0.000 0.542 28 S N 0.011 115.902 115.700 0.318 0.000 2.645 28 S HA 0.255 4.728 4.470 0.005 0.000 0.266 28 S C -1.749 172.855 174.600 0.006 0.000 1.258 28 S CA -0.939 57.330 58.200 0.114 0.000 0.990 28 S CB 1.199 64.415 63.200 0.027 0.000 0.967 28 S HN 0.606 nan 8.310 nan 0.000 0.556 29 P HA -0.092 nan 4.420 nan 0.000 0.216 29 P C 0.718 177.925 177.300 -0.155 0.000 1.150 29 P CA 1.297 64.038 63.100 -0.598 0.000 0.843 29 P CB -0.075 31.250 31.700 -0.624 0.000 0.787 30 E N -0.611 119.529 120.200 -0.101 0.000 2.418 30 E HA -0.100 4.253 4.350 0.005 0.000 0.197 30 E C 1.318 177.896 176.600 -0.037 0.000 1.026 30 E CA 0.663 57.031 56.400 -0.053 0.000 0.862 30 E CB -0.666 29.005 29.700 -0.049 0.000 0.799 30 E HN 0.445 nan 8.360 nan 0.000 0.518 31 E N 0.514 120.708 120.200 -0.010 0.000 2.479 31 E HA 0.053 4.406 4.350 0.005 0.000 0.193 31 E C -0.065 176.363 176.600 -0.287 0.000 1.049 31 E CA -0.046 56.294 56.400 -0.100 0.000 0.870 31 E CB 0.329 30.003 29.700 -0.044 0.000 0.944 31 E HN 0.155 nan 8.360 nan 0.000 0.492 32 S N -0.138 115.478 115.700 -0.139 0.000 2.646 32 S HA 0.325 4.798 4.470 0.005 0.000 0.276 32 S C 0.346 174.930 174.600 -0.027 0.000 1.222 32 S CA -0.980 57.158 58.200 -0.104 0.000 1.014 32 S CB 1.871 65.179 63.200 0.180 0.000 0.991 32 S HN -0.115 nan 8.310 nan 0.000 0.533 33 V N 2.867 122.791 119.914 0.017 0.000 2.521 33 V HA 0.100 4.223 4.120 0.005 0.000 0.286 33 V C 0.861 177.072 176.094 0.194 0.000 1.034 33 V CA -0.574 61.783 62.300 0.095 0.000 1.045 33 V CB -0.319 31.574 31.823 0.116 0.000 0.974 33 V HN 0.952 nan 8.190 nan 0.000 0.480 34 N N 4.059 122.831 118.700 0.119 0.000 2.411 34 N HA -0.062 4.681 4.740 0.005 0.000 0.282 34 N C 1.450 176.955 175.510 -0.007 0.000 1.322 34 N CA 0.829 53.918 53.050 0.065 0.000 0.943 34 N CB 0.825 39.325 38.487 0.023 0.000 1.266 34 N HN 0.826 nan 8.380 nan 0.000 0.486 35 S N 2.606 118.215 115.700 -0.150 0.000 2.423 35 S HA -0.169 4.304 4.470 0.005 0.000 0.231 35 S C 1.452 175.781 174.600 -0.451 0.000 1.014 35 S CA 0.496 58.340 58.200 -0.593 0.000 0.965 35 S CB -0.186 62.861 63.200 -0.255 0.000 0.785 35 S HN 0.657 nan 8.310 nan 0.000 0.495 36 Q N 0.117 119.809 119.800 -0.180 0.000 2.291 36 Q HA -0.027 4.316 4.340 0.005 0.000 0.205 36 Q C 1.545 177.485 176.000 -0.100 0.000 0.970 36 Q CA 0.933 56.655 55.803 -0.134 0.000 0.876 36 Q CB -0.290 28.299 28.738 -0.248 0.000 0.935 36 Q HN 0.704 nan 8.270 nan 0.000 0.455 37 F N 0.419 120.254 119.950 -0.193 0.000 2.317 37 F HA -0.132 4.397 4.527 0.005 0.000 0.293 37 F C 1.665 177.479 175.800 0.023 0.000 1.085 37 F CA 1.050 59.005 58.000 -0.075 0.000 1.390 37 F CB -0.192 38.801 39.000 -0.013 0.000 1.077 37 F HN 0.159 nan 8.300 nan 0.000 0.517 38 Y N -0.543 119.921 120.300 0.274 0.000 2.497 38 Y HA 0.407 4.960 4.550 0.006 0.000 0.265 38 Y C 0.027 176.013 175.900 0.144 0.000 1.111 38 Y CA -0.770 57.453 58.100 0.205 0.000 1.288 38 Y CB -0.975 37.689 38.460 0.339 0.000 1.082 38 Y HN -0.154 nan 8.280 nan 0.000 0.536 39 L N 4.113 125.321 121.223 -0.026 0.000 2.375 39 L HA 0.376 4.719 4.340 0.005 0.000 0.271 39 L C -1.945 174.997 176.870 0.121 0.000 1.107 39 L CA -2.109 52.794 54.840 0.105 0.000 0.806 39 L CB 1.046 43.125 42.059 0.034 0.000 1.146 39 L HN 0.027 nan 8.230 nan 0.000 0.447 40 P HA 0.292 nan 4.420 nan 0.000 0.276 40 P C -2.703 174.617 177.300 0.033 0.000 1.252 40 P CA -1.565 61.571 63.100 0.059 0.000 0.802 40 P CB 0.076 31.790 31.700 0.024 0.000 1.035 41 P HA 0.232 nan 4.420 nan 0.000 0.272 41 P C -2.498 174.388 177.300 -0.689 0.000 1.240 41 P CA -1.314 61.509 63.100 -0.461 0.000 0.791 41 P CB -1.196 30.353 31.700 -0.251 0.000 0.978 42 P HA 0.202 nan 4.420 nan 0.000 0.269 42 P C -2.253 174.694 177.300 -0.588 0.000 1.209 42 P CA -0.785 61.638 63.100 -1.129 0.000 0.776 42 P CB -1.227 29.787 31.700 -1.142 0.000 0.876 43 P HA 0.103 nan 4.420 nan 0.000 0.264 43 P C 0.361 177.441 177.300 -0.366 0.000 1.193 43 P CA 0.504 63.462 63.100 -0.237 0.000 0.763 43 P CB 0.352 32.016 31.700 -0.059 0.000 0.810 44 G N 1.741 110.352 108.800 -0.314 0.000 2.504 44 G HA2 0.003 3.966 3.960 0.005 0.000 0.288 44 G HA3 0.003 3.966 3.960 0.005 0.000 0.288 44 G C 1.028 175.628 174.900 -0.499 0.000 1.182 44 G CA -0.493 44.356 45.100 -0.419 0.000 0.894 44 G HN 0.498 nan 8.290 nan 0.000 0.521 45 N N -0.342 117.992 118.700 -0.609 0.000 2.187 45 N HA -0.190 4.553 4.740 0.005 0.000 0.194 45 N C 0.815 176.295 175.510 -0.050 0.000 1.002 45 N CA 1.812 54.575 53.050 -0.479 0.000 0.882 45 N CB 0.172 38.479 38.487 -0.300 0.000 1.003 45 N HN 0.526 nan 8.380 nan 0.000 0.443 46 D N -0.025 120.345 120.400 -0.049 0.000 2.431 46 D HA 0.093 4.736 4.640 0.005 0.000 0.213 46 D C -0.823 175.504 176.300 0.046 0.000 1.130 46 D CA -0.277 53.742 54.000 0.031 0.000 0.834 46 D CB 0.078 40.879 40.800 0.001 0.000 0.985 46 D HN 0.095 nan 8.370 nan 0.000 0.504 47 D N 0.414 120.837 120.400 0.038 0.000 2.382 47 D HA 0.054 4.697 4.640 0.005 0.000 0.245 47 D C -1.441 174.917 176.300 0.096 0.000 1.120 47 D CA -1.458 52.568 54.000 0.043 0.000 0.890 47 D CB 1.388 42.191 40.800 0.005 0.000 1.201 47 D HN 0.018 nan 8.370 nan 0.000 0.433 48 P HA -0.193 nan 4.420 nan 0.000 0.216 48 P C 1.057 178.435 177.300 0.129 0.000 1.153 48 P CA 1.692 64.842 63.100 0.084 0.000 0.858 48 P CB 0.220 31.950 31.700 0.051 0.000 0.789 49 A N -1.654 121.243 122.820 0.128 0.000 1.972 49 A HA -0.201 4.122 4.320 0.005 0.000 0.219 49 A C 2.066 179.756 177.584 0.177 0.000 1.169 49 A CA 1.330 53.475 52.037 0.181 0.000 0.635 49 A CB -1.727 17.349 19.000 0.127 0.000 0.810 49 A HN 0.152 nan 8.150 nan 0.000 0.446 50 F N 0.549 120.485 119.950 -0.025 0.000 2.293 50 F HA -0.006 4.523 4.527 0.005 0.000 0.297 50 F C 2.307 178.097 175.800 -0.015 0.000 1.089 50 F CA 1.102 59.032 58.000 -0.118 0.000 1.377 50 F CB -0.177 38.701 39.000 -0.202 0.000 1.051 50 F HN 0.116 nan 8.300 nan 0.000 0.511 51 R N -1.318 119.193 120.500 0.018 0.000 2.096 51 R HA -0.224 4.119 4.340 0.005 0.000 0.235 51 R C 2.089 178.422 176.300 0.056 0.000 1.127 51 R CA 1.675 57.781 56.100 0.009 0.000 0.968 51 R CB -0.991 29.367 30.300 0.096 0.000 0.861 51 R HN 0.383 nan 8.270 nan 0.000 0.440 52 Y N 2.287 122.577 120.300 -0.017 0.000 2.200 52 Y HA -0.162 4.391 4.550 0.004 0.000 0.290 52 Y C 1.600 177.529 175.900 0.048 0.000 1.137 52 Y CA 1.197 59.316 58.100 0.033 0.000 1.163 52 Y CB -0.314 38.177 38.460 0.052 0.000 0.988 52 Y HN -0.037 nan 8.280 nan 0.000 0.518 53 D N 0.190 120.474 120.400 -0.194 0.000 2.149 53 D HA -0.163 4.480 4.640 0.005 0.000 0.198 53 D C 2.020 178.355 176.300 0.058 0.000 0.990 53 D CA 1.426 55.341 54.000 -0.143 0.000 0.839 53 D CB -0.059 40.654 40.800 -0.146 0.000 0.948 53 D HN 0.415 nan 8.370 nan 0.000 0.460 54 K N 0.414 120.760 120.400 -0.090 0.000 2.057 54 K HA -0.079 4.244 4.320 0.005 0.000 0.206 54 K C 1.996 178.736 176.600 0.234 0.000 1.050 54 K CA 0.640 57.019 56.287 0.152 0.000 0.935 54 K CB 0.126 32.675 32.500 0.081 0.000 0.715 54 K HN 0.030 nan 8.250 nan 0.000 0.439 55 E N 0.761 121.067 120.200 0.177 0.000 2.077 55 E HA -0.168 4.185 4.350 0.005 0.000 0.193 55 E C 2.035 178.728 176.600 0.155 0.000 0.989 55 E CA 1.210 57.742 56.400 0.221 0.000 0.800 55 E CB -0.202 29.631 29.700 0.221 0.000 0.746 55 E HN 0.290 nan 8.360 nan 0.000 0.452 56 A N 0.628 123.450 122.820 0.004 0.000 1.902 56 A HA -0.222 4.101 4.320 0.005 0.000 0.217 56 A C 2.161 179.755 177.584 0.017 0.000 1.181 56 A CA 1.573 53.580 52.037 -0.050 0.000 0.623 56 A CB -0.889 17.938 19.000 -0.289 0.000 0.818 56 A HN 0.360 nan 8.150 nan 0.000 0.443 57 Y N -0.536 119.709 120.300 -0.092 0.000 2.128 57 Y HA -0.226 4.327 4.550 0.005 0.000 0.284 57 Y C 1.861 177.627 175.900 -0.223 0.000 1.154 57 Y CA 1.983 59.954 58.100 -0.215 0.000 1.149 57 Y CB -0.492 37.736 38.460 -0.387 0.000 0.976 57 Y HN 0.266 nan 8.280 nan 0.000 0.505 58 F N 0.450 120.375 119.950 -0.042 0.000 2.325 58 F HA -0.102 4.429 4.527 0.005 0.000 0.299 58 F C 2.206 177.974 175.800 -0.054 0.000 1.090 58 F CA 1.087 59.032 58.000 -0.092 0.000 1.392 58 F CB -0.403 38.587 39.000 -0.016 0.000 1.053 58 F HN -0.048 nan 8.300 nan 0.000 0.521 59 K N -0.021 120.453 120.400 0.123 0.000 2.097 59 K HA -0.036 4.287 4.320 0.005 0.000 0.205 59 K C 2.404 179.033 176.600 0.047 0.000 1.050 59 K CA 1.195 57.535 56.287 0.088 0.000 0.938 59 K CB -1.039 31.517 32.500 0.093 0.000 0.718 59 K HN 0.367 nan 8.250 nan 0.000 0.442 60 G N -0.308 108.497 108.800 0.009 0.000 2.403 60 G HA2 -0.256 3.707 3.960 0.005 0.000 0.216 60 G HA3 -0.256 3.707 3.960 0.005 0.000 0.216 60 G C 1.483 176.442 174.900 0.099 0.000 1.154 60 G CA 0.211 45.342 45.100 0.052 0.000 0.784 60 G HN 0.234 nan 8.290 nan 0.000 0.538 61 Y N 1.993 122.172 120.300 -0.203 0.000 2.293 61 Y HA 0.140 4.692 4.550 0.005 0.000 0.291 61 Y C 2.788 178.553 175.900 -0.225 0.000 1.137 61 Y CA 0.602 58.551 58.100 -0.252 0.000 1.202 61 Y CB -0.193 38.034 38.460 -0.389 0.000 0.990 61 Y HN 0.235 nan 8.280 nan 0.000 0.537 62 A N 0.383 123.137 122.820 -0.110 0.000 2.015 62 A HA -0.064 4.259 4.320 0.005 0.000 0.219 62 A C 1.879 179.340 177.584 -0.205 0.000 1.163 62 A CA 1.447 53.387 52.037 -0.161 0.000 0.646 62 A CB -1.257 17.718 19.000 -0.042 0.000 0.806 62 A HN 0.587 nan 8.150 nan 0.000 0.448 63 I N -3.049 117.430 120.570 -0.150 0.000 3.855 63 I HA 0.262 4.435 4.170 0.005 0.000 0.327 63 I C 0.495 176.467 176.117 -0.242 0.000 1.359 63 I CA -0.497 60.729 61.300 -0.124 0.000 1.142 63 I CB -0.302 37.699 38.000 0.003 0.000 1.041 63 I HN 0.039 nan 8.210 nan 0.000 0.403 64 K N 2.028 122.069 120.400 -0.598 0.000 2.518 64 K HA 0.141 4.464 4.320 0.005 0.000 0.276 64 K C 1.381 177.387 176.600 -0.991 0.000 0.974 64 K CA 1.450 56.908 56.287 -1.380 0.000 0.986 64 K CB 0.222 31.816 32.500 -1.509 0.000 0.901 64 K HN 0.533 nan 8.250 nan 0.000 0.497 65 G N 1.712 109.749 108.800 -1.273 0.000 2.284 65 G HA2 -0.363 3.600 3.960 0.005 0.000 0.261 65 G HA3 -0.363 3.600 3.960 0.005 0.000 0.261 65 G C 0.188 175.006 174.900 -0.136 0.000 0.997 65 G CA 0.679 45.493 45.100 -0.476 0.000 0.621 65 G HN 0.971 nan 8.290 nan 0.000 0.534 66 S N 1.188 116.835 115.700 -0.088 0.000 2.617 66 S HA 0.569 5.042 4.470 0.005 0.000 0.259 66 S C -0.196 174.471 174.600 0.111 0.000 1.301 66 S CA -0.169 58.041 58.200 0.016 0.000 0.984 66 S CB 2.018 65.223 63.200 0.008 0.000 0.954 66 S HN 0.196 nan 8.310 nan 0.000 0.572 67 P HA -0.154 nan 4.420 nan 0.000 0.215 67 P C 1.495 178.840 177.300 0.075 0.000 1.157 67 P CA 1.205 64.344 63.100 0.065 0.000 0.868 67 P CB -0.053 31.667 31.700 0.034 0.000 0.788 68 R N -0.256 120.290 120.500 0.076 0.000 2.159 68 R HA -0.143 4.200 4.340 0.005 0.000 0.237 68 R C 2.316 178.662 176.300 0.076 0.000 1.131 68 R CA 1.388 57.524 56.100 0.060 0.000 0.982 68 R CB -1.774 28.563 30.300 0.062 0.000 0.868 68 R HN 0.346 nan 8.270 nan 0.000 0.453 69 W N 1.328 122.596 121.300 -0.054 0.000 2.409 69 W HA -0.148 4.516 4.660 0.006 0.000 0.299 69 W C 0.928 177.408 176.519 -0.064 0.000 1.203 69 W CA 1.424 58.729 57.345 -0.066 0.000 1.298 69 W CB -0.125 29.288 29.460 -0.079 0.000 1.127 69 W HN 0.125 nan 8.180 nan 0.000 0.528 70 K N 0.271 120.748 120.400 0.127 0.000 2.057 70 K HA -0.257 4.066 4.320 0.005 0.000 0.207 70 K C 2.217 178.767 176.600 -0.083 0.000 1.049 70 K CA 1.751 58.054 56.287 0.027 0.000 0.931 70 K CB -0.675 31.871 32.500 0.076 0.000 0.714 70 K HN 0.178 nan 8.250 nan 0.000 0.440 71 Q N 0.820 120.582 119.800 -0.063 0.000 2.096 71 Q HA -0.193 4.150 4.340 0.005 0.000 0.204 71 Q C 2.081 177.978 176.000 -0.172 0.000 0.982 71 Q CA 1.675 57.425 55.803 -0.089 0.000 0.850 71 Q CB -0.149 28.554 28.738 -0.057 0.000 0.901 71 Q HN 0.347 nan 8.270 nan 0.000 0.422 72 A N 0.701 123.381 122.820 -0.233 0.000 1.940 72 A HA -0.156 4.167 4.320 0.005 0.000 0.219 72 A C 2.239 179.595 177.584 -0.380 0.000 1.176 72 A CA 1.769 53.604 52.037 -0.337 0.000 0.631 72 A CB -0.833 17.914 19.000 -0.422 0.000 0.814 72 A HN 0.567 nan 8.150 nan 0.000 0.446 73 A N -0.499 122.092 122.820 -0.382 0.000 1.969 73 A HA -0.118 4.205 4.320 0.005 0.000 0.218 73 A C 1.915 179.389 177.584 -0.184 0.000 1.169 73 A CA 1.574 53.428 52.037 -0.305 0.000 0.635 73 A CB -0.383 18.466 19.000 -0.252 0.000 0.810 73 A HN 0.640 nan 8.150 nan 0.000 0.445 74 E N -0.199 119.911 120.200 -0.151 0.000 2.072 74 E HA -0.139 4.214 4.350 0.005 0.000 0.190 74 E C 1.204 177.742 176.600 -0.103 0.000 0.982 74 E CA 1.017 57.364 56.400 -0.088 0.000 0.803 74 E CB -0.121 29.545 29.700 -0.057 0.000 0.755 74 E HN 0.483 nan 8.360 nan 0.000 0.453 75 D N 0.492 120.755 120.400 -0.229 0.000 2.264 75 D HA -0.098 4.545 4.640 0.005 0.000 0.208 75 D C 1.658 177.706 176.300 -0.421 0.000 0.966 75 D CA 0.882 54.591 54.000 -0.486 0.000 0.864 75 D CB -0.149 40.172 40.800 -0.798 0.000 0.933 75 D HN 0.157 nan 8.370 nan 0.000 0.499 76 A N 0.402 123.085 122.820 -0.229 0.000 2.015 76 A HA -0.116 4.207 4.320 0.005 0.000 0.219 76 A C 1.004 178.653 177.584 0.108 0.000 1.163 76 A CA 0.604 52.593 52.037 -0.079 0.000 0.646 76 A CB -0.181 18.723 19.000 -0.160 0.000 0.806 76 A HN 0.073 nan 8.150 nan 0.000 0.448 77 D N 0.270 120.711 120.400 0.068 0.000 2.339 77 D HA 0.297 4.940 4.640 0.005 0.000 0.241 77 D C 0.783 177.184 176.300 0.169 0.000 1.183 77 D CA -0.336 53.728 54.000 0.107 0.000 0.859 77 D CB 0.243 41.082 40.800 0.065 0.000 1.067 77 D HN 0.427 nan 8.370 nan 0.000 0.484 78 I N 1.077 121.732 120.570 0.142 0.000 3.855 78 I HA 0.188 4.361 4.170 0.005 0.000 0.327 78 I C 0.338 176.486 176.117 0.052 0.000 1.359 78 I CA -0.661 60.716 61.300 0.128 0.000 1.142 78 I CB -0.407 37.567 38.000 -0.043 0.000 1.041 78 I HN 0.151 nan 8.210 nan 0.000 0.403 79 S N 0.505 116.234 115.700 0.049 0.000 2.573 79 S HA 0.088 4.560 4.470 0.005 0.000 0.277 79 S C 1.210 175.794 174.600 -0.026 0.000 1.346 79 S CA -0.124 58.081 58.200 0.007 0.000 1.034 79 S CB 2.268 65.489 63.200 0.036 0.000 0.879 79 S HN 0.220 nan 8.310 nan 0.000 0.528 80 V N 1.873 121.707 119.914 -0.133 0.000 2.332 80 V HA -0.197 3.926 4.120 0.005 0.000 0.248 80 V C 2.276 178.207 176.094 -0.272 0.000 1.055 80 V CA 2.639 64.731 62.300 -0.347 0.000 1.038 80 V CB -1.143 30.234 31.823 -0.744 0.000 0.651 80 V HN 0.964 nan 8.190 nan 0.000 0.450 81 E N 0.627 120.817 120.200 -0.016 0.000 2.070 81 E HA -0.255 4.098 4.350 0.005 0.000 0.197 81 E C 2.044 178.730 176.600 0.143 0.000 1.004 81 E CA 2.059 58.578 56.400 0.198 0.000 0.805 81 E CB -0.566 29.263 29.700 0.214 0.000 0.744 81 E HN 0.771 nan 8.360 nan 0.000 0.451 82 N N -0.414 118.350 118.700 0.106 0.000 2.216 82 N HA -0.082 4.661 4.740 0.005 0.000 0.183 82 N C 1.378 176.984 175.510 0.161 0.000 1.017 82 N CA 0.716 53.842 53.050 0.125 0.000 0.861 82 N CB 0.057 38.616 38.487 0.120 0.000 0.986 82 N HN 0.024 nan 8.380 nan 0.000 0.428 83 I N 0.797 121.457 120.570 0.149 0.000 2.252 83 I HA -0.123 4.050 4.170 0.005 0.000 0.245 83 I C 2.252 178.505 176.117 0.227 0.000 1.102 83 I CA 1.006 62.434 61.300 0.213 0.000 1.385 83 I CB -1.714 36.349 38.000 0.105 0.000 1.064 83 I HN 0.158 nan 8.210 nan 0.000 0.414 84 A N 0.878 123.768 122.820 0.117 0.000 1.877 84 A HA -0.247 4.076 4.320 0.005 0.000 0.216 84 A C 2.560 180.264 177.584 0.199 0.000 1.186 84 A CA 1.860 54.000 52.037 0.172 0.000 0.620 84 A CB -0.723 18.431 19.000 0.257 0.000 0.822 84 A HN 0.369 nan 8.150 nan 0.000 0.443 85 R N -0.291 120.314 120.500 0.174 0.000 2.081 85 R HA -0.094 4.249 4.340 0.005 0.000 0.235 85 R C 1.907 178.268 176.300 0.101 0.000 1.131 85 R CA 1.844 58.024 56.100 0.133 0.000 0.960 85 R CB -0.368 30.000 30.300 0.114 0.000 0.856 85 R HN 0.562 nan 8.270 nan 0.000 0.436 86 I N -0.304 120.331 120.570 0.109 0.000 2.286 86 I HA -0.203 3.970 4.170 0.005 0.000 0.245 86 I C 1.469 177.517 176.117 -0.115 0.000 1.104 86 I CA 1.113 62.413 61.300 -0.000 0.000 1.397 86 I CB -0.092 37.913 38.000 0.010 0.000 1.072 86 I HN 0.127 nan 8.210 nan 0.000 0.417 87 F N 0.191 120.157 119.950 0.027 0.000 2.664 87 F HA -0.006 4.523 4.527 0.003 0.000 0.296 87 F C 2.592 178.403 175.800 0.019 0.000 1.125 87 F CA 0.395 58.397 58.000 0.004 0.000 1.444 87 F CB -0.308 38.666 39.000 -0.043 0.000 1.114 87 F HN -0.104 nan 8.300 nan 0.000 0.576 88 S N 1.074 116.885 115.700 0.185 0.000 2.359 88 S HA -0.177 4.296 4.470 0.005 0.000 0.223 88 S C -0.454 174.198 174.600 0.087 0.000 1.039 88 S CA 1.770 60.049 58.200 0.131 0.000 1.042 88 S CB -1.346 61.924 63.200 0.117 0.000 0.915 88 S HN 0.213 nan 8.310 nan 0.000 0.439 89 P HA 0.000 nan 4.420 nan 0.000 0.218 89 P C 1.399 178.714 177.300 0.025 0.000 1.149 89 P CA 0.709 63.827 63.100 0.030 0.000 0.817 89 P CB -0.062 31.643 31.700 0.009 0.000 0.785 90 V N -0.820 119.106 119.914 0.021 0.000 2.488 90 V HA -0.102 4.021 4.120 0.005 0.000 0.246 90 V C 2.292 178.431 176.094 0.075 0.000 1.046 90 V CA 1.456 63.772 62.300 0.026 0.000 1.053 90 V CB -0.917 30.893 31.823 -0.023 0.000 0.679 90 V HN -0.005 nan 8.190 nan 0.000 0.458 91 V N 0.325 120.306 119.914 0.111 0.000 3.235 91 V HA 0.310 4.433 4.120 0.005 0.000 0.259 91 V C 1.552 177.686 176.094 0.066 0.000 1.133 91 V CA 1.378 63.736 62.300 0.097 0.000 1.128 91 V CB 0.030 31.920 31.823 0.112 0.000 0.757 91 V HN 0.792 nan 8.190 nan 0.000 0.469 92 G N 0.156 108.993 108.800 0.061 0.000 2.182 92 G HA2 0.052 4.015 3.960 0.005 0.000 0.248 92 G HA3 0.052 4.015 3.960 0.005 0.000 0.248 92 G C 0.012 174.940 174.900 0.046 0.000 1.042 92 G CA 0.306 45.434 45.100 0.046 0.000 0.775 92 G HN 1.624 nan 8.290 nan 0.000 0.501 93 A N -0.697 122.157 122.820 0.058 0.000 2.574 93 A HA 0.787 5.110 4.320 0.005 0.000 0.297 93 A C -0.031 177.594 177.584 0.068 0.000 1.062 93 A CA -0.607 51.463 52.037 0.055 0.000 0.686 93 A CB 1.086 20.118 19.000 0.053 0.000 1.285 93 A HN 0.422 nan 8.150 nan 0.000 0.403 94 K N 0.762 121.198 120.400 0.060 0.000 2.382 94 K HA 0.445 4.768 4.320 0.005 0.000 0.275 94 K C -0.938 175.719 176.600 0.095 0.000 1.009 94 K CA 0.621 56.950 56.287 0.069 0.000 0.970 94 K CB 0.521 33.048 32.500 0.046 0.000 0.934 94 K HN 0.514 nan 8.250 nan 0.000 0.479 95 I N 2.205 122.857 120.570 0.136 0.000 2.468 95 I HA 0.126 4.299 4.170 0.005 0.000 0.284 95 I C -0.583 175.694 176.117 0.267 0.000 1.038 95 I CA -0.370 61.057 61.300 0.212 0.000 1.083 95 I CB 1.662 39.808 38.000 0.244 0.000 1.223 95 I HN 0.720 nan 8.210 nan 0.000 0.443 96 S N 5.730 121.520 115.700 0.149 0.000 2.596 96 S HA 0.543 5.016 4.470 0.005 0.000 0.270 96 S C -2.483 171.852 174.600 -0.442 0.000 1.155 96 S CA -1.128 56.957 58.200 -0.193 0.000 0.827 96 S CB 2.338 65.431 63.200 -0.178 0.000 1.130 96 S HN 0.333 nan 8.310 nan 0.000 0.467 97 P HA -0.066 nan 4.420 nan 0.000 0.225 97 P C 0.831 177.903 177.300 -0.380 0.000 1.148 97 P CA 0.976 63.517 63.100 -0.933 0.000 0.779 97 P CB 0.217 31.206 31.700 -1.184 0.000 0.780 98 K N 0.041 120.264 120.400 -0.295 0.000 2.121 98 K HA -0.029 4.294 4.320 0.005 0.000 0.203 98 K C 1.594 178.139 176.600 -0.092 0.000 1.041 98 K CA 0.859 57.050 56.287 -0.160 0.000 0.969 98 K CB -0.049 32.367 32.500 -0.139 0.000 0.799 98 K HN -0.146 nan 8.250 nan 0.000 0.456 99 D N 0.519 120.874 120.400 -0.075 0.000 2.162 99 D HA -0.073 4.569 4.640 0.005 0.000 0.203 99 D C 0.618 176.918 176.300 0.000 0.000 0.967 99 D CA 1.248 55.231 54.000 -0.028 0.000 0.840 99 D CB 0.324 41.116 40.800 -0.013 0.000 0.972 99 D HN 0.353 nan 8.370 nan 0.000 0.482 100 T N -1.239 113.326 114.554 0.019 0.000 3.504 100 T HA 0.239 4.592 4.350 0.005 0.000 0.286 100 T C -2.037 172.726 174.700 0.104 0.000 1.530 100 T CA -1.464 60.676 62.100 0.067 0.000 1.652 100 T CB 1.937 70.869 68.868 0.105 0.000 0.895 100 T HN -0.173 nan 8.240 nan 0.000 0.674 101 P HA -0.150 nan 4.420 nan 0.000 0.216 101 P C 1.237 178.621 177.300 0.140 0.000 1.150 101 P CA 1.266 64.412 63.100 0.078 0.000 0.837 101 P CB 0.493 32.206 31.700 0.020 0.000 0.786 102 E N -0.134 120.127 120.200 0.101 0.000 2.107 102 E HA -0.080 4.273 4.350 0.005 0.000 0.191 102 E C 2.034 178.705 176.600 0.119 0.000 0.982 102 E CA 1.531 57.988 56.400 0.095 0.000 0.809 102 E CB -1.280 28.454 29.700 0.056 0.000 0.756 102 E HN 0.087 nan 8.360 nan 0.000 0.459 103 T N 0.316 114.946 114.554 0.126 0.000 2.833 103 T HA -0.143 4.210 4.350 0.005 0.000 0.269 103 T C 1.278 176.077 174.700 0.164 0.000 1.054 103 T CA 1.061 63.234 62.100 0.121 0.000 1.135 103 T CB -0.414 68.524 68.868 0.117 0.000 0.869 103 T HN 0.399 nan 8.240 nan 0.000 0.466 104 W N 2.166 123.477 121.300 0.017 0.000 2.425 104 W HA -0.059 4.601 4.660 0.000 0.000 0.277 104 W C 1.387 177.914 176.519 0.013 0.000 1.231 104 W CA 0.644 57.999 57.345 0.017 0.000 1.248 104 W CB -0.159 29.309 29.460 0.013 0.000 1.117 104 W HN 0.251 nan 8.180 nan 0.000 0.568 105 N N 0.317 119.113 118.700 0.160 0.000 2.368 105 N HA -0.132 4.611 4.740 0.005 0.000 0.176 105 N C 1.588 177.096 175.510 -0.002 0.000 1.021 105 N CA 1.249 54.327 53.050 0.046 0.000 0.888 105 N CB -0.729 37.792 38.487 0.057 0.000 0.995 105 N HN 0.125 nan 8.380 nan 0.000 0.437 106 M N 1.293 120.935 119.600 0.069 0.000 2.108 106 M HA -0.017 4.466 4.480 0.005 0.000 0.261 106 M C 1.683 178.034 176.300 0.085 0.000 1.066 106 M CA 1.331 56.719 55.300 0.146 0.000 1.107 106 M CB -0.482 32.203 32.600 0.141 0.000 1.356 106 M HN 0.012 nan 8.290 nan 0.000 0.406 107 L N -0.746 120.465 121.223 -0.019 0.000 2.127 107 L HA -0.252 4.091 4.340 0.005 0.000 0.211 107 L C 2.362 179.211 176.870 -0.035 0.000 1.089 107 L CA 1.490 56.303 54.840 -0.043 0.000 0.757 107 L CB -0.991 40.953 42.059 -0.192 0.000 0.899 107 L HN 0.478 nan 8.230 nan 0.000 0.434 108 Q N -0.877 118.834 119.800 -0.149 0.000 2.163 108 Q HA -0.097 4.246 4.340 0.005 0.000 0.198 108 Q C 1.998 177.888 176.000 -0.184 0.000 0.954 108 Q CA 0.633 56.319 55.803 -0.195 0.000 0.851 108 Q CB -0.078 28.534 28.738 -0.209 0.000 0.928 108 Q HN 0.398 nan 8.270 nan 0.000 0.459 109 N N 1.211 119.817 118.700 -0.156 0.000 2.120 109 N HA -0.103 4.640 4.740 0.005 0.000 0.188 109 N C 1.715 177.172 175.510 -0.089 0.000 1.024 109 N CA 1.010 53.913 53.050 -0.244 0.000 0.852 109 N CB 0.011 38.221 38.487 -0.461 0.000 1.003 109 N HN 0.216 nan 8.380 nan 0.000 0.424 110 L N 0.321 121.609 121.223 0.109 0.000 2.141 110 L HA -0.134 4.209 4.340 0.005 0.000 0.209 110 L C 2.307 179.232 176.870 0.092 0.000 1.094 110 L CA 0.404 55.369 54.840 0.209 0.000 0.763 110 L CB -0.305 41.934 42.059 0.301 0.000 0.908 110 L HN 0.176 nan 8.230 nan 0.000 0.437 111 L N 0.264 121.379 121.223 -0.180 0.000 2.093 111 L HA -0.188 4.155 4.340 0.005 0.000 0.208 111 L C 2.475 179.196 176.870 -0.248 0.000 1.085 111 L CA 1.764 56.205 54.840 -0.666 0.000 0.755 111 L CB -0.427 41.093 42.059 -0.898 0.000 0.904 111 L HN 0.046 nan 8.230 nan 0.000 0.435 112 K N -0.441 119.807 120.400 -0.254 0.000 2.001 112 K HA -0.109 4.214 4.320 0.005 0.000 0.208 112 K C 1.966 178.200 176.600 -0.611 0.000 1.048 112 K CA 2.206 58.266 56.287 -0.378 0.000 0.932 112 K CB -0.576 31.615 32.500 -0.516 0.000 0.715 112 K HN 0.361 nan 8.250 nan 0.000 0.437 113 V N -2.048 117.550 119.914 -0.526 0.000 2.591 113 V HA 0.159 4.282 4.120 0.005 0.000 0.249 113 V C 1.939 178.039 176.094 0.011 0.000 1.053 113 V CA 1.746 63.819 62.300 -0.377 0.000 1.068 113 V CB -0.621 31.031 31.823 -0.285 0.000 0.689 113 V HN 0.298 nan 8.190 nan 0.000 0.462 114 G N 0.306 109.125 108.800 0.031 0.000 2.490 114 G HA2 0.170 4.133 3.960 0.005 0.000 0.211 114 G HA3 0.170 4.133 3.960 0.005 0.000 0.211 114 G C 1.488 176.425 174.900 0.062 0.000 1.159 114 G CA 0.633 45.794 45.100 0.102 0.000 0.819 114 G HN 0.690 nan 8.290 nan 0.000 0.539 115 G N -0.827 107.954 108.800 -0.031 0.000 2.494 115 G HA2 0.130 4.093 3.960 0.005 0.000 0.216 115 G HA3 0.130 4.093 3.960 0.005 0.000 0.216 115 G C 1.360 176.065 174.900 -0.325 0.000 1.140 115 G CA 0.553 45.537 45.100 -0.194 0.000 0.801 115 G HN 0.426 nan 8.290 nan 0.000 0.536 116 Y N -1.516 118.778 120.300 -0.010 0.000 2.439 116 Y HA 0.259 4.811 4.550 0.004 0.000 0.281 116 Y C 2.577 178.623 175.900 0.242 0.000 1.145 116 Y CA 0.026 58.177 58.100 0.085 0.000 1.252 116 Y CB -0.262 38.224 38.460 0.042 0.000 1.271 116 Y HN -0.010 nan 8.280 nan 0.000 0.516 117 Y N 0.384 120.816 120.300 0.220 0.000 2.128 117 Y HA -0.218 4.335 4.550 0.006 0.000 0.284 117 Y C 2.573 178.567 175.900 0.156 0.000 1.154 117 Y CA 0.814 59.018 58.100 0.173 0.000 1.149 117 Y CB -1.459 37.114 38.460 0.187 0.000 0.976 117 Y HN 0.151 nan 8.280 nan 0.000 0.505 118 A N -0.505 122.511 122.820 0.326 0.000 2.066 118 A HA -0.108 4.215 4.320 0.005 0.000 0.218 118 A C 2.154 179.830 177.584 0.153 0.000 1.157 118 A CA 1.973 54.145 52.037 0.226 0.000 0.670 118 A CB -0.956 18.165 19.000 0.201 0.000 0.804 118 A HN 0.521 nan 8.150 nan 0.000 0.453 119 T N -4.080 110.554 114.554 0.132 0.000 3.022 119 T HA 0.465 4.818 4.350 0.005 0.000 0.250 119 T C 1.801 176.558 174.700 0.095 0.000 1.060 119 T CA 0.946 63.093 62.100 0.079 0.000 1.013 119 T CB -0.058 68.837 68.868 0.043 0.000 0.982 119 T HN 0.435 nan 8.240 nan 0.000 0.508 120 A N 3.233 126.134 122.820 0.134 0.000 1.852 120 A HA -0.180 4.143 4.320 0.005 0.000 0.217 120 A C 2.735 180.375 177.584 0.094 0.000 1.215 120 A CA 3.142 55.257 52.037 0.130 0.000 0.641 120 A CB -1.552 17.531 19.000 0.139 0.000 0.838 120 A HN 0.802 nan 8.150 nan 0.000 0.450 121 S N 0.176 115.914 115.700 0.063 0.000 2.370 121 S HA -0.058 4.415 4.470 0.005 0.000 0.226 121 S C 2.108 176.733 174.600 0.042 0.000 1.033 121 S CA 1.834 60.055 58.200 0.035 0.000 1.011 121 S CB -0.925 62.270 63.200 -0.007 0.000 0.852 121 S HN 1.152 nan 8.310 nan 0.000 0.457 122 A N 1.962 124.812 122.820 0.049 0.000 1.930 122 A HA 0.006 4.329 4.320 0.005 0.000 0.217 122 A C 2.281 180.019 177.584 0.256 0.000 1.175 122 A CA 1.487 53.607 52.037 0.137 0.000 0.627 122 A CB -0.565 18.505 19.000 0.117 0.000 0.815 122 A HN 0.570 nan 8.150 nan 0.000 0.443 123 K N -0.500 120.013 120.400 0.188 0.000 2.026 123 K HA -0.125 4.198 4.320 0.005 0.000 0.208 123 K C 2.208 178.918 176.600 0.183 0.000 1.048 123 K CA 1.682 58.095 56.287 0.210 0.000 0.929 123 K CB -0.130 32.465 32.500 0.159 0.000 0.713 123 K HN 0.420 nan 8.250 nan 0.000 0.439 124 K N -0.296 120.184 120.400 0.133 0.000 2.103 124 K HA -0.156 4.167 4.320 0.005 0.000 0.204 124 K C 2.056 178.695 176.600 0.064 0.000 1.052 124 K CA 1.046 57.389 56.287 0.094 0.000 0.945 124 K CB -0.083 32.465 32.500 0.080 0.000 0.722 124 K HN 0.101 nan 8.250 nan 0.000 0.443 125 Y N -0.382 119.850 120.300 -0.114 0.000 2.242 125 Y HA -0.234 4.319 4.550 0.005 0.000 0.291 125 Y C 1.193 176.895 175.900 -0.331 0.000 1.137 125 Y CA 1.650 59.577 58.100 -0.288 0.000 1.181 125 Y CB 0.123 38.281 38.460 -0.504 0.000 0.989 125 Y HN 0.091 nan 8.280 nan 0.000 0.527 126 Y N -2.214 118.157 120.300 0.119 0.000 2.507 126 Y HA 0.132 4.684 4.550 0.004 0.000 0.263 126 Y C 0.952 176.848 175.900 -0.007 0.000 1.093 126 Y CA -0.101 58.011 58.100 0.019 0.000 1.285 126 Y CB -0.143 38.385 38.460 0.114 0.000 1.115 126 Y HN -0.128 nan 8.280 nan 0.000 0.533 127 M N 1.360 121.060 119.600 0.168 0.000 2.140 127 M HA -0.300 4.183 4.480 0.005 0.000 0.191 127 M C 0.246 176.606 176.300 0.100 0.000 0.454 127 M CA 0.663 56.026 55.300 0.106 0.000 0.403 127 M CB -1.563 31.056 32.600 0.032 0.000 1.031 127 M HN 0.335 nan 8.290 nan 0.000 0.937 128 R N 0.329 120.927 120.500 0.163 0.000 2.522 128 R HA 0.179 4.522 4.340 0.005 0.000 0.284 128 R C -0.046 176.325 176.300 0.118 0.000 1.032 128 R CA 0.364 56.535 56.100 0.118 0.000 1.049 128 R CB 0.648 31.046 30.300 0.163 0.000 0.956 128 R HN 0.275 nan 8.270 nan 0.000 0.422 129 T N 4.974 119.570 114.554 0.071 0.000 2.901 129 T HA 0.137 4.490 4.350 0.005 0.000 0.301 129 T C 0.273 175.041 174.700 0.113 0.000 1.012 129 T CA -0.141 61.971 62.100 0.020 0.000 1.135 129 T CB 0.480 69.316 68.868 -0.053 0.000 0.936 129 T HN 0.487 nan 8.240 nan 0.000 0.539 130 R N 4.110 124.525 120.500 -0.142 0.000 2.539 130 R HA 0.154 4.497 4.340 0.005 0.000 0.275 130 R C -1.145 174.804 176.300 -0.584 0.000 1.077 130 R CA -1.668 54.237 56.100 -0.325 0.000 1.097 130 R CB 0.403 30.437 30.300 -0.442 0.000 1.018 130 R HN 0.430 nan 8.270 nan 0.000 0.483 131 P HA -0.228 nan 4.420 nan 0.000 0.215 131 P C 1.092 177.890 177.300 -0.836 0.000 1.153 131 P CA 1.660 63.923 63.100 -1.394 0.000 0.853 131 P CB -0.132 30.246 31.700 -2.203 0.000 0.788 132 F N -0.399 119.257 119.950 -0.490 0.000 2.269 132 F HA -0.075 4.455 4.527 0.005 0.000 0.301 132 F C 1.785 177.472 175.800 -0.189 0.000 1.082 132 F CA 0.736 58.622 58.000 -0.190 0.000 1.360 132 F CB -1.863 37.116 39.000 -0.035 0.000 1.041 132 F HN -0.300 nan 8.300 nan 0.000 0.512 133 V N 0.717 120.057 119.914 -0.957 0.000 2.407 133 V HA -0.195 3.928 4.120 0.005 0.000 0.245 133 V C 2.432 178.268 176.094 -0.431 0.000 1.041 133 V CA 1.447 63.340 62.300 -0.677 0.000 1.040 133 V CB -0.602 30.777 31.823 -0.741 0.000 0.671 133 V HN 0.432 nan 8.190 nan 0.000 0.455 134 L N -0.639 120.273 121.223 -0.518 0.000 2.131 134 L HA -0.046 4.297 4.340 0.005 0.000 0.210 134 L C 1.759 178.268 176.870 -0.602 0.000 1.092 134 L CA 2.102 56.610 54.840 -0.555 0.000 0.759 134 L CB -0.417 41.239 42.059 -0.671 0.000 0.903 134 L HN 0.304 nan 8.230 nan 0.000 0.435 135 F N -0.813 118.948 119.950 -0.315 0.000 2.695 135 F HA 0.279 4.808 4.527 0.005 0.000 0.303 135 F C 0.842 176.327 175.800 -0.524 0.000 1.091 135 F CA -0.701 57.074 58.000 -0.375 0.000 1.300 135 F CB -0.898 37.828 39.000 -0.457 0.000 1.071 135 F HN 0.029 nan 8.300 nan 0.000 0.578 136 N N 1.061 119.649 118.700 -0.187 0.000 2.708 136 N HA -0.247 4.496 4.740 0.005 0.000 0.255 136 N C -0.941 174.552 175.510 -0.029 0.000 1.046 136 N CA 0.672 53.667 53.050 -0.091 0.000 0.715 136 N CB -1.475 36.981 38.487 -0.052 0.000 0.895 136 N HN 0.540 nan 8.380 nan 0.000 0.545 137 H N -1.832 117.340 119.070 0.169 0.000 2.821 137 H HA 0.594 5.153 4.556 0.005 0.000 0.373 137 H C -0.131 175.344 175.328 0.246 0.000 1.165 137 H CA -0.805 55.344 56.048 0.167 0.000 1.154 137 H CB 1.400 31.150 29.762 -0.020 0.000 1.765 137 H HN 0.242 nan 8.280 nan 0.000 0.549 138 S N 0.538 116.450 115.700 0.354 0.000 2.693 138 S HA 0.357 4.830 4.470 0.005 0.000 0.276 138 S C 0.583 175.296 174.600 0.187 0.000 1.192 138 S CA -0.567 57.755 58.200 0.203 0.000 0.994 138 S CB 1.636 64.929 63.200 0.155 0.000 1.012 138 S HN 0.733 nan 8.310 nan 0.000 0.550 139 T N -2.535 111.993 114.554 -0.044 0.000 2.888 139 T HA 0.244 4.597 4.350 0.005 0.000 0.283 139 T C 1.550 176.280 174.700 0.051 0.000 1.013 139 T CA -0.201 61.863 62.100 -0.060 0.000 0.938 139 T CB 0.102 68.727 68.868 -0.404 0.000 1.298 139 T HN 1.238 nan 8.240 nan 0.000 0.580 140 c N -0.747 117.696 118.600 -0.261 0.000 2.576 140 c HA 0.453 5.026 4.570 0.005 0.000 0.267 140 c C 1.165 175.108 174.090 -0.245 0.000 1.364 140 c CA -0.615 55.435 56.329 -0.464 0.000 1.723 140 c CB -1.628 40.038 42.510 -1.408 0.000 1.778 140 c HN 0.838 nan 8.230 nan 0.000 0.572 141 R N 0.439 120.819 120.500 -0.200 0.000 2.818 141 R HA 0.245 4.588 4.340 0.005 0.000 0.258 141 R C -2.339 173.884 176.300 -0.128 0.000 1.797 141 R CA -1.080 54.934 56.100 -0.142 0.000 1.532 141 R CB 0.757 30.961 30.300 -0.160 0.000 1.413 141 R HN 0.049 nan 8.270 nan 0.000 0.622 142 P HA -0.233 nan 4.420 nan 0.000 0.218 142 P C 0.829 178.098 177.300 -0.052 0.000 1.146 142 P CA 1.153 64.215 63.100 -0.063 0.000 0.820 142 P CB 0.329 32.025 31.700 -0.006 0.000 0.778 143 E N -0.421 119.757 120.200 -0.037 0.000 2.153 143 E HA -0.183 4.170 4.350 0.005 0.000 0.194 143 E C 1.034 177.624 176.600 -0.017 0.000 0.988 143 E CA 1.292 57.682 56.400 -0.016 0.000 0.811 143 E CB -1.207 28.492 29.700 -0.002 0.000 0.746 143 E HN 0.341 nan 8.360 nan 0.000 0.466 144 D N 1.247 121.622 120.400 -0.042 0.000 2.323 144 D HA -0.033 4.610 4.640 0.005 0.000 0.209 144 D C 1.560 177.836 176.300 -0.039 0.000 0.973 144 D CA 0.262 54.246 54.000 -0.028 0.000 0.874 144 D CB -0.128 40.652 40.800 -0.034 0.000 0.930 144 D HN 0.358 nan 8.370 nan 0.000 0.521 145 E N 0.608 120.747 120.200 -0.101 0.000 2.208 145 E HA -0.238 4.115 4.350 0.005 0.000 0.202 145 E C 1.519 178.185 176.600 0.110 0.000 1.014 145 E CA 0.934 57.281 56.400 -0.089 0.000 0.819 145 E CB -0.041 29.579 29.700 -0.134 0.000 0.735 145 E HN 0.181 nan 8.360 nan 0.000 0.469 146 N N -0.934 117.809 118.700 0.073 0.000 2.333 146 N HA -0.055 4.688 4.740 0.005 0.000 0.178 146 N C 1.552 177.114 175.510 0.086 0.000 1.018 146 N CA 1.189 54.291 53.050 0.087 0.000 0.882 146 N CB 0.244 38.767 38.487 0.059 0.000 0.984 146 N HN -0.028 nan 8.380 nan 0.000 0.434 147 T N 0.661 115.261 114.554 0.077 0.000 2.770 147 T HA -0.001 4.352 4.350 0.005 0.000 0.263 147 T C 1.824 176.585 174.700 0.101 0.000 1.039 147 T CA 0.720 62.870 62.100 0.083 0.000 1.142 147 T CB -0.243 68.675 68.868 0.083 0.000 0.868 147 T HN 0.138 nan 8.240 nan 0.000 0.435 148 L N 0.621 121.913 121.223 0.116 0.000 2.042 148 L HA -0.119 4.224 4.340 0.005 0.000 0.210 148 L C 2.865 179.822 176.870 0.144 0.000 1.076 148 L CA 1.376 56.301 54.840 0.140 0.000 0.749 148 L CB -0.675 41.485 42.059 0.167 0.000 0.893 148 L HN 0.180 nan 8.230 nan 0.000 0.432 149 R N 0.700 121.303 120.500 0.171 0.000 2.154 149 R HA -0.194 4.149 4.340 0.005 0.000 0.248 149 R C 1.766 178.075 176.300 0.014 0.000 1.155 149 R CA 1.489 57.620 56.100 0.052 0.000 0.979 149 R CB -0.184 30.153 30.300 0.061 0.000 0.869 149 R HN 0.468 nan 8.270 nan 0.000 0.452 150 K N -0.210 120.218 120.400 0.047 0.000 2.374 150 K HA 0.053 4.376 4.320 0.005 0.000 0.196 150 K C -0.282 176.353 176.600 0.059 0.000 1.023 150 K CA -0.030 56.281 56.287 0.041 0.000 1.103 150 K CB 0.379 32.906 32.500 0.045 0.000 0.848 150 K HN 0.023 nan 8.250 nan 0.000 0.528 151 D N 0.578 121.022 120.400 0.074 0.000 2.168 151 D HA 0.190 4.833 4.640 0.005 0.000 0.246 151 D C -0.165 176.197 176.300 0.103 0.000 1.050 151 D CA -0.368 53.691 54.000 0.099 0.000 0.857 151 D CB 1.163 42.034 40.800 0.119 0.000 1.169 151 D HN 0.143 nan 8.370 nan 0.000 0.453 152 G N 1.776 110.652 108.800 0.127 0.000 2.305 152 G HA2 0.079 4.042 3.960 0.005 0.000 0.243 152 G HA3 0.079 4.042 3.960 0.005 0.000 0.243 152 G C 0.961 175.988 174.900 0.211 0.000 1.288 152 G CA -0.117 45.080 45.100 0.162 0.000 0.901 152 G HN 0.462 nan 8.290 nan 0.000 0.516 153 S N 1.803 117.649 115.700 0.243 0.000 2.436 153 S HA -0.018 4.455 4.470 0.005 0.000 0.228 153 S C 0.512 175.387 174.600 0.458 0.000 1.014 153 S CA 0.354 58.757 58.200 0.339 0.000 0.950 153 S CB -0.180 63.215 63.200 0.325 0.000 0.784 153 S HN 0.552 nan 8.310 nan 0.000 0.504 154 Y N 3.578 124.022 120.300 0.240 0.000 2.328 154 Y HA 0.567 5.120 4.550 0.006 0.000 0.337 154 Y C -2.640 173.371 175.900 0.186 0.000 0.966 154 Y CA -2.585 55.630 58.100 0.191 0.000 1.136 154 Y CB 1.662 40.200 38.460 0.131 0.000 1.170 154 Y HN 0.134 nan 8.280 nan 0.000 0.470 155 P HA 0.144 nan 4.420 nan 0.000 0.284 155 P C -0.911 176.315 177.300 -0.122 0.000 1.287 155 P CA -0.684 62.193 63.100 -0.373 0.000 0.824 155 P CB 1.721 33.127 31.700 -0.489 0.000 1.180 156 S N -0.494 115.061 115.700 -0.241 0.000 2.481 156 S HA 0.225 4.698 4.470 0.005 0.000 0.282 156 S C 1.751 176.285 174.600 -0.110 0.000 1.243 156 S CA 0.135 58.096 58.200 -0.398 0.000 1.078 156 S CB -0.975 61.748 63.200 -0.795 0.000 0.916 156 S HN 0.563 nan 8.310 nan 0.000 0.495 157 G N 3.598 112.407 108.800 0.015 0.000 2.421 157 G HA2 -0.121 3.842 3.960 0.005 0.000 0.217 157 G HA3 -0.121 3.842 3.960 0.005 0.000 0.217 157 G C 1.135 176.083 174.900 0.080 0.000 1.143 157 G CA 0.478 45.577 45.100 -0.002 0.000 0.784 157 G HN 0.831 nan 8.290 nan 0.000 0.541 158 H N 0.577 119.668 119.070 0.036 0.000 2.352 158 H HA -0.039 4.520 4.556 0.005 0.000 0.299 158 H C 2.920 178.361 175.328 0.188 0.000 1.097 158 H CA 1.943 58.100 56.048 0.181 0.000 1.311 158 H CB -0.321 29.578 29.762 0.228 0.000 1.377 158 H HN 0.281 nan 8.280 nan 0.000 0.504 159 T N -0.100 114.569 114.554 0.192 0.000 2.777 159 T HA -0.113 4.240 4.350 0.005 0.000 0.266 159 T C 2.329 177.051 174.700 0.036 0.000 1.040 159 T CA 1.144 63.297 62.100 0.088 0.000 1.141 159 T CB -0.530 68.316 68.868 -0.036 0.000 0.868 159 T HN 0.470 nan 8.240 nan 0.000 0.444 160 A N 0.732 123.573 122.820 0.034 0.000 1.933 160 A HA -0.106 4.217 4.320 0.005 0.000 0.218 160 A C 2.120 179.734 177.584 0.050 0.000 1.175 160 A CA 1.523 53.579 52.037 0.032 0.000 0.628 160 A CB -0.948 18.077 19.000 0.042 0.000 0.814 160 A HN 0.560 nan 8.150 nan 0.000 0.444 161 Y N 1.821 122.073 120.300 -0.080 0.000 2.133 161 Y HA -0.197 4.357 4.550 0.006 0.000 0.287 161 Y C 2.909 178.691 175.900 -0.197 0.000 1.134 161 Y CA 1.783 59.804 58.100 -0.132 0.000 1.133 161 Y CB -0.775 37.586 38.460 -0.165 0.000 0.987 161 Y HN 0.406 nan 8.280 nan 0.000 0.502 162 S N -1.620 113.832 115.700 -0.414 0.000 2.419 162 S HA -0.164 4.309 4.470 0.005 0.000 0.233 162 S C 1.893 176.282 174.600 -0.352 0.000 1.016 162 S CA 1.625 59.449 58.200 -0.626 0.000 0.974 162 S CB -1.052 61.783 63.200 -0.608 0.000 0.786 162 S HN 0.516 nan 8.310 nan 0.000 0.492 163 T N 2.620 117.058 114.554 -0.193 0.000 2.770 163 T HA 0.093 4.446 4.350 0.005 0.000 0.263 163 T C 1.666 176.240 174.700 -0.209 0.000 1.039 163 T CA 1.214 63.231 62.100 -0.138 0.000 1.142 163 T CB -0.589 68.234 68.868 -0.075 0.000 0.868 163 T HN 0.327 nan 8.240 nan 0.000 0.435 164 L N 1.233 122.346 121.223 -0.183 0.000 2.012 164 L HA -0.021 4.322 4.340 0.005 0.000 0.210 164 L C 2.182 178.915 176.870 -0.229 0.000 1.073 164 L CA 1.570 56.320 54.840 -0.151 0.000 0.748 164 L CB -0.977 41.071 42.059 -0.018 0.000 0.891 164 L HN 0.150 nan 8.230 nan 0.000 0.431 165 L N -0.086 120.905 121.223 -0.387 0.000 2.012 165 L HA -0.159 4.184 4.340 0.005 0.000 0.210 165 L C 2.568 179.171 176.870 -0.447 0.000 1.073 165 L CA 2.188 56.717 54.840 -0.518 0.000 0.748 165 L CB -1.130 40.343 42.059 -0.977 0.000 0.891 165 L HN 0.346 nan 8.230 nan 0.000 0.431 166 A N -0.917 121.669 122.820 -0.389 0.000 1.940 166 A HA -0.181 4.142 4.320 0.005 0.000 0.219 166 A C 2.238 179.693 177.584 -0.215 0.000 1.176 166 A CA 2.012 53.924 52.037 -0.207 0.000 0.631 166 A CB -0.826 18.134 19.000 -0.067 0.000 0.814 166 A HN 0.506 nan 8.150 nan 0.000 0.446 167 L N -0.878 120.134 121.223 -0.352 0.000 2.109 167 L HA -0.103 4.240 4.340 0.005 0.000 0.207 167 L C 2.482 179.132 176.870 -0.368 0.000 1.086 167 L CA 0.751 55.231 54.840 -0.599 0.000 0.760 167 L CB -0.561 40.696 42.059 -1.336 0.000 0.910 167 L HN 0.225 nan 8.230 nan 0.000 0.437 168 V N 0.332 120.174 119.914 -0.119 0.000 2.307 168 V HA -0.260 3.863 4.120 0.005 0.000 0.245 168 V C 2.358 178.501 176.094 0.081 0.000 1.045 168 V CA 1.585 64.009 62.300 0.207 0.000 1.024 168 V CB -0.362 31.599 31.823 0.230 0.000 0.651 168 V HN 0.348 nan 8.190 nan 0.000 0.449 169 L N -0.205 120.996 121.223 -0.037 0.000 2.275 169 L HA -0.103 4.240 4.340 0.005 0.000 0.215 169 L C 2.435 179.305 176.870 -0.000 0.000 1.119 169 L CA 1.126 55.947 54.840 -0.031 0.000 0.790 169 L CB -0.537 41.473 42.059 -0.082 0.000 0.919 169 L HN 0.291 nan 8.230 nan 0.000 0.443 170 S N -0.841 114.851 115.700 -0.013 0.000 2.436 170 S HA -0.174 4.299 4.470 0.005 0.000 0.228 170 S C 1.885 176.509 174.600 0.040 0.000 1.014 170 S CA 0.784 58.985 58.200 0.002 0.000 0.950 170 S CB 0.027 63.205 63.200 -0.036 0.000 0.784 170 S HN 0.454 nan 8.310 nan 0.000 0.504 171 Q N 0.765 120.616 119.800 0.084 0.000 2.212 171 Q HA 0.107 4.450 4.340 0.005 0.000 0.199 171 Q C 2.047 178.089 176.000 0.070 0.000 0.950 171 Q CA 0.969 56.848 55.803 0.126 0.000 0.863 171 Q CB -0.194 28.697 28.738 0.255 0.000 0.944 171 Q HN 0.534 nan 8.270 nan 0.000 0.465 172 A N 0.541 123.391 122.820 0.050 0.000 1.970 172 A HA 0.019 4.342 4.320 0.005 0.000 0.216 172 A C 1.307 178.903 177.584 0.020 0.000 1.170 172 A CA 0.628 52.677 52.037 0.020 0.000 0.645 172 A CB 0.129 19.134 19.000 0.008 0.000 0.816 172 A HN 0.208 nan 8.150 nan 0.000 0.447 173 R N -0.186 120.329 120.500 0.025 0.000 2.687 173 R HA 0.207 4.550 4.340 0.005 0.000 0.264 173 R C -2.342 173.973 176.300 0.025 0.000 1.715 173 R CA -1.278 54.837 56.100 0.024 0.000 1.633 173 R CB 1.085 31.401 30.300 0.027 0.000 1.353 173 R HN 0.130 nan 8.270 nan 0.000 0.653 174 P HA -0.157 nan 4.420 nan 0.000 0.221 174 P C -0.079 177.233 177.300 0.020 0.000 1.145 174 P CA 1.111 64.225 63.100 0.024 0.000 0.795 174 P CB 0.484 32.199 31.700 0.026 0.000 0.775 175 E N -0.256 119.955 120.200 0.020 0.000 2.409 175 E HA -0.100 4.253 4.350 0.005 0.000 0.198 175 E C 1.470 178.081 176.600 0.019 0.000 1.024 175 E CA 0.746 57.157 56.400 0.017 0.000 0.861 175 E CB -0.425 29.285 29.700 0.016 0.000 0.788 175 E HN 0.236 nan 8.360 nan 0.000 0.521 176 R N -0.305 120.209 120.500 0.023 0.000 2.543 176 R HA 0.399 4.742 4.340 0.005 0.000 0.323 176 R C 1.331 177.648 176.300 0.028 0.000 1.002 176 R CA 0.472 56.589 56.100 0.028 0.000 1.106 176 R CB 0.170 30.493 30.300 0.038 0.000 1.280 176 R HN 0.150 nan 8.270 nan 0.000 0.549 177 A N 2.343 125.176 122.820 0.021 0.000 1.884 177 A HA -0.320 4.003 4.320 0.005 0.000 0.219 177 A C 2.223 179.816 177.584 0.016 0.000 1.197 177 A CA 2.069 54.115 52.037 0.015 0.000 0.637 177 A CB -0.394 18.612 19.000 0.011 0.000 0.827 177 A HN 0.507 nan 8.150 nan 0.000 0.450 178 Q N -1.132 118.675 119.800 0.011 0.000 2.124 178 Q HA -0.228 4.115 4.340 0.005 0.000 0.202 178 Q C 1.622 177.629 176.000 0.013 0.000 0.977 178 Q CA 1.778 57.585 55.803 0.006 0.000 0.850 178 Q CB -0.417 28.319 28.738 -0.002 0.000 0.901 178 Q HN 0.610 nan 8.270 nan 0.000 0.429 179 E N 1.302 121.513 120.200 0.019 0.000 2.077 179 E HA -0.077 4.276 4.350 0.005 0.000 0.193 179 E C 2.008 178.633 176.600 0.042 0.000 0.989 179 E CA 1.192 57.604 56.400 0.022 0.000 0.800 179 E CB -0.179 29.534 29.700 0.021 0.000 0.746 179 E HN 0.329 nan 8.360 nan 0.000 0.452 180 L N 0.032 121.294 121.223 0.064 0.000 2.056 180 L HA -0.152 4.191 4.340 0.005 0.000 0.207 180 L C 2.374 179.308 176.870 0.107 0.000 1.078 180 L CA 1.195 56.104 54.840 0.115 0.000 0.749 180 L CB -0.491 41.627 42.059 0.098 0.000 0.901 180 L HN 0.153 nan 8.230 nan 0.000 0.433 181 A N -0.102 122.758 122.820 0.065 0.000 1.933 181 A HA -0.243 4.080 4.320 0.005 0.000 0.218 181 A C 2.410 180.067 177.584 0.122 0.000 1.175 181 A CA 1.799 53.882 52.037 0.076 0.000 0.628 181 A CB -0.538 18.486 19.000 0.041 0.000 0.814 181 A HN 0.349 nan 8.150 nan 0.000 0.444 182 R N -0.942 119.605 120.500 0.078 0.000 2.062 182 R HA -0.139 4.204 4.340 0.005 0.000 0.231 182 R C 2.396 178.779 176.300 0.139 0.000 1.136 182 R CA 1.687 57.833 56.100 0.076 0.000 0.948 182 R CB -0.237 30.074 30.300 0.019 0.000 0.845 182 R HN 0.357 nan 8.270 nan 0.000 0.430 183 R N 0.130 120.683 120.500 0.089 0.000 2.096 183 R HA -0.029 4.314 4.340 0.005 0.000 0.235 183 R C 2.089 178.480 176.300 0.152 0.000 1.127 183 R CA 1.924 58.056 56.100 0.054 0.000 0.968 183 R CB -1.093 29.137 30.300 -0.117 0.000 0.861 183 R HN 0.435 nan 8.270 nan 0.000 0.440 184 G N 0.012 108.931 108.800 0.199 0.000 2.440 184 G HA2 -0.301 3.661 3.960 0.005 0.000 0.218 184 G HA3 -0.301 3.661 3.960 0.005 0.000 0.218 184 G C 1.323 176.373 174.900 0.249 0.000 1.154 184 G CA 0.756 45.984 45.100 0.213 0.000 0.767 184 G HN 0.470 nan 8.290 nan 0.000 0.552 185 W N 1.675 123.026 121.300 0.086 0.000 2.355 185 W HA -0.052 4.609 4.660 0.003 0.000 0.309 185 W C 2.205 178.786 176.519 0.103 0.000 1.206 185 W CA 1.665 59.060 57.345 0.085 0.000 1.284 185 W CB -0.264 29.231 29.460 0.058 0.000 1.145 185 W HN 0.431 nan 8.180 nan 0.000 0.502 186 E N -0.568 119.876 120.200 0.406 0.000 2.204 186 E HA -0.237 4.116 4.350 0.005 0.000 0.195 186 E C 1.972 178.668 176.600 0.160 0.000 0.990 186 E CA 1.288 57.846 56.400 0.263 0.000 0.821 186 E CB -0.733 29.080 29.700 0.188 0.000 0.750 186 E HN 0.195 nan 8.360 nan 0.000 0.477 187 F N 1.067 121.041 119.950 0.039 0.000 2.234 187 F HA -0.011 4.520 4.527 0.008 0.000 0.299 187 F C 2.156 177.959 175.800 0.004 0.000 1.087 187 F CA 1.519 59.532 58.000 0.023 0.000 1.340 187 F CB -0.238 38.798 39.000 0.059 0.000 1.031 187 F HN -0.053 nan 8.300 nan 0.000 0.500 188 G N -0.757 108.159 108.800 0.195 0.000 2.408 188 G HA2 -0.167 3.796 3.960 0.005 0.000 0.215 188 G HA3 -0.167 3.796 3.960 0.005 0.000 0.215 188 G C 1.443 176.299 174.900 -0.074 0.000 1.156 188 G CA 0.263 45.382 45.100 0.033 0.000 0.793 188 G HN 0.239 nan 8.290 nan 0.000 0.535 189 Q N 1.022 120.766 119.800 -0.094 0.000 2.226 189 Q HA -0.024 4.319 4.340 0.005 0.000 0.204 189 Q C 2.831 178.799 176.000 -0.053 0.000 0.975 189 Q CA 0.973 56.743 55.803 -0.055 0.000 0.866 189 Q CB -0.481 28.283 28.738 0.044 0.000 0.915 189 Q HN 0.411 nan 8.270 nan 0.000 0.440 190 S N 0.597 116.239 115.700 -0.096 0.000 2.400 190 S HA -0.119 4.354 4.470 0.005 0.000 0.232 190 S C 1.765 176.253 174.600 -0.187 0.000 1.025 190 S CA 0.774 58.868 58.200 -0.177 0.000 0.993 190 S CB 0.049 63.067 63.200 -0.303 0.000 0.808 190 S HN 0.291 nan 8.310 nan 0.000 0.478 191 R N 0.916 121.337 120.500 -0.132 0.000 2.081 191 R HA 0.001 4.344 4.340 0.005 0.000 0.235 191 R C 2.256 178.533 176.300 -0.039 0.000 1.131 191 R CA 0.856 56.913 56.100 -0.072 0.000 0.960 191 R CB -1.491 28.839 30.300 0.050 0.000 0.856 191 R HN 0.359 nan 8.270 nan 0.000 0.436 192 V N 1.714 121.617 119.914 -0.018 0.000 2.223 192 V HA -0.217 3.906 4.120 0.005 0.000 0.244 192 V C 2.485 178.561 176.094 -0.030 0.000 1.045 192 V CA 1.800 64.103 62.300 0.005 0.000 1.000 192 V CB -0.512 31.317 31.823 0.011 0.000 0.635 192 V HN 0.164 nan 8.190 nan 0.000 0.445 193 I N -0.292 120.249 120.570 -0.048 0.000 2.300 193 I HA -0.353 3.820 4.170 0.005 0.000 0.252 193 I C 2.603 178.644 176.117 -0.127 0.000 1.119 193 I CA 1.764 63.039 61.300 -0.040 0.000 1.384 193 I CB -0.493 37.486 38.000 -0.035 0.000 1.062 193 I HN 0.476 nan 8.210 nan 0.000 0.426 194 c N 0.716 119.155 118.600 -0.267 0.000 2.446 194 c HA 0.098 4.671 4.570 0.005 0.000 0.279 194 c C 2.097 176.055 174.090 -0.220 0.000 1.366 194 c CA 0.992 57.044 56.329 -0.462 0.000 1.763 194 c CB -1.386 40.864 42.510 -0.433 0.000 1.929 194 c HN 0.804 nan 8.230 nan 0.000 0.509 195 G N -0.812 107.951 108.800 -0.062 0.000 2.157 195 G HA2 -0.135 3.828 3.960 0.005 0.000 0.239 195 G HA3 -0.135 3.828 3.960 0.005 0.000 0.239 195 G C 0.870 175.819 174.900 0.082 0.000 0.982 195 G CA 0.443 45.631 45.100 0.146 0.000 0.650 195 G HN 1.043 nan 8.290 nan 0.000 0.527 196 A N -0.704 122.052 122.820 -0.105 0.000 2.132 196 A HA 0.514 4.837 4.320 0.005 0.000 0.213 196 A C 0.937 178.274 177.584 -0.412 0.000 1.154 196 A CA 1.212 53.129 52.037 -0.202 0.000 0.753 196 A CB 0.054 18.839 19.000 -0.359 0.000 0.826 196 A HN 0.597 nan 8.150 nan 0.000 0.469 197 H N -3.559 115.451 119.070 -0.101 0.000 2.977 197 H HA 0.378 4.937 4.556 0.005 0.000 0.350 197 H C -1.506 173.740 175.328 -0.137 0.000 1.238 197 H CA -1.035 54.956 56.048 -0.096 0.000 1.124 197 H CB 0.829 30.587 29.762 -0.007 0.000 1.866 197 H HN 0.379 nan 8.280 nan 0.000 0.550 198 W N 0.659 122.096 121.300 0.228 0.000 2.516 198 W HA 0.179 4.842 4.660 0.004 0.000 0.343 198 W C 1.667 178.231 176.519 0.075 0.000 1.094 198 W CA -0.411 57.003 57.345 0.115 0.000 1.250 198 W CB 0.939 30.463 29.460 0.106 0.000 1.308 198 W HN 0.605 nan 8.180 nan 0.000 0.588 199 Q N 1.298 121.234 119.800 0.226 0.000 2.152 199 Q HA -0.247 4.096 4.340 0.005 0.000 0.206 199 Q C 2.093 178.179 176.000 0.143 0.000 0.985 199 Q CA 2.874 58.730 55.803 0.088 0.000 0.863 199 Q CB -0.426 28.252 28.738 -0.099 0.000 0.904 199 Q HN 0.525 nan 8.270 nan 0.000 0.422 200 S N -0.681 115.144 115.700 0.208 0.000 2.423 200 S HA -0.128 4.345 4.470 0.005 0.000 0.231 200 S C 1.357 176.129 174.600 0.287 0.000 1.014 200 S CA 1.078 59.417 58.200 0.232 0.000 0.965 200 S CB -0.303 63.021 63.200 0.206 0.000 0.785 200 S HN 0.387 nan 8.310 nan 0.000 0.495 201 D N 1.651 122.242 120.400 0.318 0.000 2.117 201 D HA -0.014 4.629 4.640 0.005 0.000 0.198 201 D C 2.105 178.388 176.300 -0.028 0.000 0.982 201 D CA 0.978 55.112 54.000 0.223 0.000 0.828 201 D CB -0.435 40.525 40.800 0.265 0.000 0.967 201 D HN 0.360 nan 8.370 nan 0.000 0.464 202 V N 1.675 121.570 119.914 -0.032 0.000 2.453 202 V HA -0.165 3.958 4.120 0.005 0.000 0.247 202 V C 1.875 177.915 176.094 -0.090 0.000 1.048 202 V CA 1.470 63.704 62.300 -0.110 0.000 1.049 202 V CB -0.305 31.450 31.823 -0.112 0.000 0.672 202 V HN 0.058 nan 8.190 nan 0.000 0.457 203 D N 0.638 121.025 120.400 -0.021 0.000 2.117 203 D HA -0.118 4.525 4.640 0.005 0.000 0.197 203 D C 2.219 178.540 176.300 0.034 0.000 0.987 203 D CA 1.652 55.652 54.000 -0.000 0.000 0.829 203 D CB -0.157 40.688 40.800 0.074 0.000 0.961 203 D HN 0.453 nan 8.370 nan 0.000 0.460 204 A N 0.902 123.741 122.820 0.032 0.000 1.897 204 A HA 0.024 4.347 4.320 0.005 0.000 0.215 204 A C 2.395 179.984 177.584 0.008 0.000 1.181 204 A CA 1.877 53.918 52.037 0.007 0.000 0.620 204 A CB -1.015 17.860 19.000 -0.208 0.000 0.821 204 A HN 0.288 nan 8.150 nan 0.000 0.443 205 G N -0.404 108.358 108.800 -0.063 0.000 2.442 205 G HA2 -0.255 3.708 3.960 0.005 0.000 0.219 205 G HA3 -0.255 3.708 3.960 0.005 0.000 0.219 205 G C 1.760 176.668 174.900 0.012 0.000 1.141 205 G CA 1.001 46.073 45.100 -0.046 0.000 0.763 205 G HN 0.564 nan 8.290 nan 0.000 0.554 206 R N -1.344 119.162 120.500 0.010 0.000 2.096 206 R HA -0.068 4.275 4.340 0.005 0.000 0.235 206 R C 2.292 178.656 176.300 0.108 0.000 1.127 206 R CA 1.250 57.366 56.100 0.027 0.000 0.968 206 R CB -0.448 29.846 30.300 -0.010 0.000 0.861 206 R HN 0.462 nan 8.270 nan 0.000 0.440 207 Y N 0.820 121.138 120.300 0.031 0.000 2.200 207 Y HA -0.177 4.376 4.550 0.006 0.000 0.290 207 Y C 2.086 178.038 175.900 0.087 0.000 1.137 207 Y CA 1.016 59.153 58.100 0.063 0.000 1.163 207 Y CB -0.232 38.290 38.460 0.103 0.000 0.988 207 Y HN -0.234 nan 8.280 nan 0.000 0.518 208 V N -0.237 119.792 119.914 0.191 0.000 2.287 208 V HA -0.319 3.804 4.120 0.005 0.000 0.248 208 V C 2.611 178.733 176.094 0.047 0.000 1.053 208 V CA 2.024 64.427 62.300 0.172 0.000 1.027 208 V CB -1.589 30.331 31.823 0.162 0.000 0.646 208 V HN 0.597 nan 8.190 nan 0.000 0.447 209 G N -0.564 108.252 108.800 0.026 0.000 2.442 209 G HA2 -0.221 3.742 3.960 0.005 0.000 0.219 209 G HA3 -0.221 3.742 3.960 0.005 0.000 0.219 209 G C 1.723 176.611 174.900 -0.019 0.000 1.141 209 G CA 1.095 46.197 45.100 0.003 0.000 0.763 209 G HN 0.634 nan 8.290 nan 0.000 0.554 210 A N -0.063 122.712 122.820 -0.076 0.000 1.929 210 A HA 0.187 4.510 4.320 0.005 0.000 0.216 210 A C 2.573 180.098 177.584 -0.100 0.000 1.176 210 A CA 1.564 53.553 52.037 -0.080 0.000 0.628 210 A CB -0.422 18.497 19.000 -0.135 0.000 0.816 210 A HN 0.235 nan 8.150 nan 0.000 0.444 211 V N 0.135 119.893 119.914 -0.259 0.000 2.358 211 V HA -0.219 3.904 4.120 0.005 0.000 0.246 211 V C 2.587 178.599 176.094 -0.136 0.000 1.047 211 V CA 2.368 64.488 62.300 -0.299 0.000 1.035 211 V CB -0.600 30.917 31.823 -0.510 0.000 0.658 211 V HN 0.741 nan 8.190 nan 0.000 0.452 212 E N 0.160 120.335 120.200 -0.041 0.000 2.150 212 E HA -0.228 4.125 4.350 0.005 0.000 0.193 212 E C 1.879 178.458 176.600 -0.034 0.000 0.985 212 E CA 1.308 57.710 56.400 0.004 0.000 0.814 212 E CB -0.437 29.315 29.700 0.086 0.000 0.752 212 E HN 0.521 nan 8.360 nan 0.000 0.466 213 F N 0.606 120.456 119.950 -0.167 0.000 2.171 213 F HA -0.033 4.493 4.527 -0.002 0.000 0.300 213 F C 1.990 177.644 175.800 -0.243 0.000 1.090 213 F CA 1.612 59.481 58.000 -0.217 0.000 1.293 213 F CB -0.619 38.289 39.000 -0.153 0.000 1.013 213 F HN 0.118 nan 8.300 nan 0.000 0.486 214 A N 0.166 122.862 122.820 -0.206 0.000 1.968 214 A HA -0.113 4.210 4.320 0.005 0.000 0.217 214 A C 2.159 179.562 177.584 -0.302 0.000 1.169 214 A CA 1.440 53.304 52.037 -0.289 0.000 0.638 214 A CB -0.629 18.275 19.000 -0.159 0.000 0.812 214 A HN 0.375 nan 8.150 nan 0.000 0.446 215 R N 0.376 120.724 120.500 -0.254 0.000 2.073 215 R HA 0.065 4.407 4.340 0.005 0.000 0.229 215 R C 1.750 177.877 176.300 -0.288 0.000 1.120 215 R CA 1.534 57.495 56.100 -0.231 0.000 0.967 215 R CB -1.074 29.110 30.300 -0.194 0.000 0.862 215 R HN 0.462 nan 8.270 nan 0.000 0.436 216 L N 0.782 121.758 121.223 -0.412 0.000 2.127 216 L HA -0.193 4.150 4.340 0.005 0.000 0.211 216 L C 2.208 178.651 176.870 -0.711 0.000 1.089 216 L CA 1.160 55.603 54.840 -0.662 0.000 0.757 216 L CB -0.498 40.844 42.059 -1.195 0.000 0.899 216 L HN 0.267 nan 8.230 nan 0.000 0.434 217 Q N -0.506 118.925 119.800 -0.615 0.000 2.291 217 Q HA -0.156 4.187 4.340 0.005 0.000 0.206 217 Q C 2.099 178.013 176.000 -0.143 0.000 0.976 217 Q CA 1.858 57.462 55.803 -0.331 0.000 0.875 217 Q CB -0.524 27.998 28.738 -0.360 0.000 0.927 217 Q HN 0.646 nan 8.270 nan 0.000 0.450 218 T N -3.198 111.264 114.554 -0.153 0.000 3.086 218 T HA 0.273 4.626 4.350 0.005 0.000 0.250 218 T C 0.855 175.534 174.700 -0.036 0.000 1.074 218 T CA -0.192 61.859 62.100 -0.082 0.000 0.988 218 T CB 0.035 68.849 68.868 -0.090 0.000 0.988 218 T HN 0.009 nan 8.240 nan 0.000 0.530 219 I N 2.645 123.202 120.570 -0.021 0.000 2.297 219 I HA 0.280 4.453 4.170 0.005 0.000 0.291 219 I C -1.699 174.471 176.117 0.088 0.000 1.033 219 I CA -2.741 58.588 61.300 0.048 0.000 1.253 219 I CB 1.953 40.004 38.000 0.085 0.000 1.396 219 I HN -0.098 nan 8.210 nan 0.000 0.476 220 P HA -0.264 nan 4.420 nan 0.000 0.216 220 P C 1.562 178.905 177.300 0.071 0.000 1.157 220 P CA 1.472 64.606 63.100 0.056 0.000 0.880 220 P CB 0.288 32.015 31.700 0.045 0.000 0.791 221 A N -1.437 121.461 122.820 0.129 0.000 1.948 221 A HA -0.237 4.086 4.320 0.005 0.000 0.220 221 A C 2.113 179.794 177.584 0.160 0.000 1.177 221 A CA 1.677 53.831 52.037 0.195 0.000 0.636 221 A CB -1.814 17.380 19.000 0.322 0.000 0.815 221 A HN 0.215 nan 8.150 nan 0.000 0.449 222 F N 0.171 120.027 119.950 -0.157 0.000 2.128 222 F HA -0.118 4.415 4.527 0.010 0.000 0.295 222 F C 2.410 178.052 175.800 -0.263 0.000 1.100 222 F CA 1.864 59.541 58.000 -0.539 0.000 1.260 222 F CB -0.210 38.376 39.000 -0.691 0.000 1.009 222 F HN 0.154 nan 8.300 nan 0.000 0.476 223 Q N 0.989 120.676 119.800 -0.188 0.000 2.135 223 Q HA -0.243 4.100 4.340 0.005 0.000 0.204 223 Q C 2.268 178.132 176.000 -0.227 0.000 0.981 223 Q CA 1.759 57.427 55.803 -0.225 0.000 0.856 223 Q CB -0.604 28.104 28.738 -0.049 0.000 0.902 223 Q HN 0.513 nan 8.270 nan 0.000 0.425 224 K N -0.009 120.313 120.400 -0.131 0.000 2.025 224 K HA -0.102 4.221 4.320 0.005 0.000 0.207 224 K C 2.332 178.871 176.600 -0.102 0.000 1.049 224 K CA 1.399 57.640 56.287 -0.076 0.000 0.933 224 K CB -0.097 32.399 32.500 -0.007 0.000 0.714 224 K HN 0.033 nan 8.250 nan 0.000 0.438 225 S N 0.726 116.356 115.700 -0.117 0.000 2.356 225 S HA -0.149 4.324 4.470 0.005 0.000 0.223 225 S C 1.915 176.389 174.600 -0.211 0.000 1.032 225 S CA 1.241 59.391 58.200 -0.083 0.000 1.005 225 S CB -0.335 62.916 63.200 0.086 0.000 0.867 225 S HN 0.367 nan 8.310 nan 0.000 0.449 226 L N 1.828 122.768 121.223 -0.472 0.000 2.042 226 L HA 0.019 4.362 4.340 0.005 0.000 0.210 226 L C 2.434 179.176 176.870 -0.212 0.000 1.076 226 L CA 2.086 56.667 54.840 -0.431 0.000 0.749 226 L CB -1.099 40.542 42.059 -0.696 0.000 0.893 226 L HN 0.328 nan 8.230 nan 0.000 0.432 227 A N -0.644 122.070 122.820 -0.177 0.000 1.908 227 A HA -0.286 4.037 4.320 0.005 0.000 0.218 227 A C 2.374 179.919 177.584 -0.065 0.000 1.181 227 A CA 2.088 54.066 52.037 -0.098 0.000 0.627 227 A CB -0.614 18.340 19.000 -0.078 0.000 0.818 227 A HN 0.432 nan 8.150 nan 0.000 0.445 228 K N -0.393 119.971 120.400 -0.061 0.000 2.097 228 K HA -0.007 4.316 4.320 0.005 0.000 0.205 228 K C 1.665 178.253 176.600 -0.020 0.000 1.050 228 K CA 1.497 57.767 56.287 -0.029 0.000 0.938 228 K CB -0.484 32.008 32.500 -0.014 0.000 0.718 228 K HN 0.185 nan 8.250 nan 0.000 0.442 229 V N 0.880 120.774 119.914 -0.035 0.000 2.343 229 V HA -0.206 3.916 4.120 0.005 0.000 0.247 229 V C 2.487 178.573 176.094 -0.013 0.000 1.051 229 V CA 2.128 64.419 62.300 -0.015 0.000 1.036 229 V CB -0.518 31.287 31.823 -0.030 0.000 0.654 229 V HN 0.400 nan 8.190 nan 0.000 0.451 230 R N 0.218 120.700 120.500 -0.030 0.000 2.105 230 R HA -0.242 4.101 4.340 0.005 0.000 0.239 230 R C 2.316 178.612 176.300 -0.007 0.000 1.135 230 R CA 2.186 58.276 56.100 -0.017 0.000 0.967 230 R CB -0.295 29.989 30.300 -0.027 0.000 0.861 230 R HN 0.682 nan 8.270 nan 0.000 0.442 231 E N 0.210 120.404 120.200 -0.009 0.000 2.072 231 E HA -0.206 4.147 4.350 0.005 0.000 0.191 231 E C 1.548 178.151 176.600 0.005 0.000 0.985 231 E CA 1.525 57.923 56.400 -0.003 0.000 0.801 231 E CB 0.089 29.785 29.700 -0.005 0.000 0.750 231 E HN 0.530 nan 8.360 nan 0.000 0.452 232 E N 0.398 120.604 120.200 0.010 0.000 2.072 232 E HA -0.140 4.213 4.350 0.005 0.000 0.191 232 E C 2.209 178.823 176.600 0.024 0.000 0.985 232 E CA 0.891 57.303 56.400 0.020 0.000 0.801 232 E CB -0.032 29.686 29.700 0.030 0.000 0.750 232 E HN 0.339 nan 8.360 nan 0.000 0.452 233 L N 0.995 122.233 121.223 0.025 0.000 2.395 233 L HA -0.012 4.331 4.340 0.005 0.000 0.218 233 L C 1.527 178.411 176.870 0.024 0.000 1.130 233 L CA 0.398 55.255 54.840 0.030 0.000 0.826 233 L CB -0.183 41.894 42.059 0.031 0.000 0.941 233 L HN 0.112 nan 8.230 nan 0.000 0.451 234 N N -0.795 117.915 118.700 0.017 0.000 2.205 234 N HA -0.005 4.738 4.740 0.005 0.000 0.201 234 N C 0.071 175.589 175.510 0.012 0.000 1.128 234 N CA 0.098 53.156 53.050 0.014 0.000 0.867 234 N CB 0.429 38.922 38.487 0.010 0.000 0.996 234 N HN 0.173 nan 8.380 nan 0.000 0.503 235 D N 1.786 122.194 120.400 0.013 0.000 2.371 235 D HA 0.022 4.665 4.640 0.005 0.000 0.256 235 D C 1.138 177.446 176.300 0.012 0.000 1.193 235 D CA 0.008 54.015 54.000 0.011 0.000 0.881 235 D CB 0.979 41.785 40.800 0.011 0.000 1.143 235 D HN -0.172 nan 8.370 nan 0.000 0.473 236 K N 3.237 123.642 120.400 0.010 0.000 2.160 236 K HA -0.145 4.178 4.320 0.005 0.000 0.206 236 K C 1.062 177.668 176.600 0.010 0.000 1.047 236 K CA 0.772 57.065 56.287 0.009 0.000 0.930 236 K CB -0.073 32.431 32.500 0.007 0.000 0.720 236 K HN 0.489 nan 8.250 nan 0.000 0.450 237 N N 1.139 119.844 118.700 0.008 0.000 2.571 237 N HA -0.062 4.681 4.740 0.005 0.000 0.189 237 N C 0.732 176.248 175.510 0.010 0.000 1.154 237 N CA 0.535 53.589 53.050 0.007 0.000 0.907 237 N CB 0.073 38.562 38.487 0.004 0.000 0.977 237 N HN 0.246 nan 8.380 nan 0.000 0.449 238 N N -0.163 118.546 118.700 0.015 0.000 2.210 238 N HA 0.152 4.895 4.740 0.005 0.000 0.203 238 N C 0.326 175.851 175.510 0.025 0.000 1.175 238 N CA -0.068 52.994 53.050 0.020 0.000 0.894 238 N CB 1.142 39.644 38.487 0.025 0.000 1.041 238 N HN 0.143 nan 8.380 nan 0.000 0.506 239 L N 1.391 122.627 121.223 0.022 0.000 2.473 239 L HA 0.203 4.546 4.340 0.005 0.000 0.268 239 L C 0.674 177.558 176.870 0.023 0.000 1.215 239 L CA 0.010 54.865 54.840 0.024 0.000 0.823 239 L CB 0.500 42.571 42.059 0.020 0.000 1.099 239 L HN -0.142 nan 8.230 nan 0.000 0.483 240 L N 0.000 121.238 121.223 0.025 0.000 2.949 240 L HA 0.000 4.343 4.340 0.005 0.000 0.249 240 L CA 0.000 54.854 54.840 0.023 0.000 0.813 240 L CB 0.000 42.075 42.059 0.027 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502