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 3drx_1_B DATA FIRST_RESID 34 DATA SEQUENCE ALAQRPGSVS KWVRLNVGGT YFLTTRQTLc RDPKSFLYRL cQADPDLDSD DATA SEQUENCE KDETGAYLID RDPTYFGPVL NYLRHGKLVI NKDLAEEGVL EEAEFYNITS DATA SEQUENCE LIKLVKDKIR ERDSKTSQVP VKHVYRVLQC QEEELTQMVS TMSDGWKFEQ DATA SEQUENCE LVSIGSXXXX XXEDQAEFLC VVSKELHN 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.686 177.584 0.170 0.000 1.274 34 A CA 0.000 52.187 52.037 0.249 0.000 0.836 34 A CB 0.000 19.176 19.000 0.293 0.000 0.831 35 L N 1.736 123.047 121.223 0.148 0.000 2.040 35 L HA -0.347 3.993 4.340 0.000 0.000 0.228 35 L C 2.723 179.644 176.870 0.086 0.000 1.092 35 L CA 2.936 57.831 54.840 0.092 0.000 0.805 35 L CB -0.361 41.741 42.059 0.071 0.000 0.905 35 L HN 1.028 nan 8.230 nan 0.000 0.443 36 A N -1.340 121.547 122.820 0.111 0.000 1.933 36 A HA -0.157 4.163 4.320 0.000 0.000 0.218 36 A C 1.424 179.042 177.584 0.057 0.000 1.175 36 A CA 1.057 53.143 52.037 0.082 0.000 0.628 36 A CB -0.306 18.753 19.000 0.099 0.000 0.814 36 A HN 0.626 nan 8.150 nan 0.000 0.444 37 Q N -1.451 118.386 119.800 0.060 0.000 2.177 37 Q HA 0.467 4.807 4.340 0.000 0.000 0.183 37 Q C -0.170 175.847 176.000 0.028 0.000 1.040 37 Q CA -1.036 54.786 55.803 0.031 0.000 1.089 37 Q CB 0.365 29.112 28.738 0.014 0.000 1.130 37 Q HN 0.277 nan 8.270 nan 0.000 0.575 38 R N 1.809 122.318 120.500 0.016 0.000 2.490 38 R HA 0.207 4.547 4.340 0.000 0.000 0.280 38 R C -2.271 174.041 176.300 0.020 0.000 1.077 38 R CA -1.377 54.732 56.100 0.015 0.000 1.065 38 R CB 0.270 30.575 30.300 0.007 0.000 1.003 38 R HN 0.366 nan 8.270 nan 0.000 0.470 39 P HA 0.153 nan 4.420 nan 0.000 0.271 39 P C 0.158 177.469 177.300 0.018 0.000 1.220 39 P CA 0.293 63.406 63.100 0.023 0.000 0.768 39 P CB 1.210 32.921 31.700 0.019 0.000 0.848 40 G N 1.588 110.401 108.800 0.021 0.000 2.339 40 G HA2 -0.213 3.747 3.960 0.000 0.000 0.209 40 G HA3 -0.213 3.747 3.960 0.000 0.000 0.209 40 G C 0.530 175.439 174.900 0.015 0.000 1.015 40 G CA 0.153 45.263 45.100 0.016 0.000 0.635 40 G HN 0.742 nan 8.290 nan 0.000 0.499 41 S N -0.266 115.443 115.700 0.014 0.000 2.634 41 S HA 0.681 5.151 4.470 0.000 0.000 0.261 41 S C 0.325 174.934 174.600 0.014 0.000 1.271 41 S CA 0.379 58.584 58.200 0.007 0.000 0.985 41 S CB 1.215 64.414 63.200 -0.002 0.000 0.968 41 S HN 1.632 nan 8.310 nan 0.000 0.568 42 V N 0.228 120.142 119.914 0.000 0.000 2.789 42 V HA 0.849 4.969 4.120 0.000 0.000 0.311 42 V C -0.744 175.324 176.094 -0.043 0.000 1.073 42 V CA -0.705 61.599 62.300 0.006 0.000 0.921 42 V CB 1.646 33.478 31.823 0.016 0.000 1.009 42 V HN 0.690 nan 8.190 nan 0.000 0.426 43 S N 3.242 118.902 115.700 -0.067 0.000 2.521 43 S HA 0.592 5.062 4.470 0.000 0.000 0.295 43 S C -0.634 173.784 174.600 -0.303 0.000 1.098 43 S CA -0.919 57.125 58.200 -0.261 0.000 0.999 43 S CB 1.688 64.600 63.200 -0.480 0.000 1.034 43 S HN 0.739 nan 8.310 nan 0.000 0.483 44 K N 2.396 122.622 120.400 -0.290 0.000 2.231 44 K HA 0.145 4.465 4.320 0.000 0.000 0.255 44 K C -1.011 175.492 176.600 -0.162 0.000 1.108 44 K CA -0.072 56.130 56.287 -0.141 0.000 0.997 44 K CB 0.171 32.633 32.500 -0.063 0.000 1.549 44 K HN 0.605 nan 8.250 nan 0.000 0.419 45 W N 1.774 123.101 121.300 0.046 0.000 2.257 45 W HA 0.059 4.719 4.660 0.000 0.000 0.337 45 W C 0.546 177.118 176.519 0.089 0.000 1.321 45 W CA -0.269 57.113 57.345 0.061 0.000 1.267 45 W CB 0.438 29.929 29.460 0.052 0.000 1.187 45 W HN 0.051 nan 8.180 nan 0.000 0.565 46 V N 4.325 124.441 119.914 0.338 0.000 2.709 46 V HA 0.465 4.585 4.120 0.000 0.000 0.308 46 V C -0.336 175.959 176.094 0.335 0.000 1.062 46 V CA -1.469 61.013 62.300 0.302 0.000 0.901 46 V CB 2.050 34.013 31.823 0.232 0.000 1.003 46 V HN 0.444 nan 8.190 nan 0.000 0.425 47 R N 4.090 124.793 120.500 0.338 0.000 2.387 47 R HA 0.716 5.056 4.340 0.000 0.000 0.314 47 R C -1.260 175.273 176.300 0.389 0.000 0.958 47 R CA -0.479 55.832 56.100 0.352 0.000 0.846 47 R CB 1.474 31.959 30.300 0.308 0.000 1.147 47 R HN 0.573 nan 8.270 nan 0.000 0.447 48 L N 2.538 123.998 121.223 0.394 0.000 2.317 48 L HA 0.398 4.738 4.340 0.000 0.000 0.281 48 L C 0.014 177.040 176.870 0.259 0.000 1.024 48 L CA -0.865 54.176 54.840 0.334 0.000 0.810 48 L CB 1.512 43.742 42.059 0.284 0.000 1.240 48 L HN 0.499 nan 8.230 nan 0.000 0.427 49 N N 2.972 121.727 118.700 0.092 0.000 2.817 49 N HA 0.189 4.929 4.740 0.000 0.000 0.234 49 N C -1.115 174.364 175.510 -0.051 0.000 1.066 49 N CA -0.310 52.645 53.050 -0.159 0.000 0.926 49 N CB 0.982 39.255 38.487 -0.355 0.000 1.176 49 N HN 0.273 nan 8.380 nan 0.000 0.506 50 V N 2.139 122.089 119.914 0.060 0.000 2.408 50 V HA 0.328 4.449 4.120 0.000 0.000 0.267 50 V C 1.550 177.657 176.094 0.022 0.000 1.047 50 V CA -0.089 62.215 62.300 0.007 0.000 0.937 50 V CB 0.601 32.369 31.823 -0.091 0.000 0.999 50 V HN 0.781 nan 8.190 nan 0.000 0.472 51 G N 4.039 112.822 108.800 -0.028 0.000 2.309 51 G HA2 -0.064 3.896 3.960 0.000 0.000 0.286 51 G HA3 -0.064 3.896 3.960 0.000 0.000 0.286 51 G C 1.097 175.979 174.900 -0.029 0.000 1.002 51 G CA 0.831 45.916 45.100 -0.025 0.000 0.786 51 G HN 2.187 nan 8.290 nan 0.000 0.511 52 G N -3.331 105.425 108.800 -0.074 0.000 2.192 52 G HA2 0.034 3.994 3.960 0.000 0.000 0.193 52 G HA3 0.034 3.994 3.960 0.000 0.000 0.193 52 G C 0.137 174.954 174.900 -0.138 0.000 0.999 52 G CA 0.525 45.562 45.100 -0.105 0.000 0.659 52 G HN 1.422 nan 8.290 nan 0.000 0.503 53 T N 0.787 115.277 114.554 -0.108 0.000 2.807 53 T HA 0.582 4.932 4.350 0.000 0.000 0.279 53 T C -0.768 173.828 174.700 -0.173 0.000 0.993 53 T CA -0.294 61.737 62.100 -0.114 0.000 0.970 53 T CB 0.996 69.821 68.868 -0.071 0.000 0.950 53 T HN 0.198 nan 8.240 nan 0.000 0.441 54 Y N 2.610 122.827 120.300 -0.137 0.000 2.335 54 Y HA 0.473 5.023 4.550 0.000 0.000 0.331 54 Y C -0.128 175.639 175.900 -0.222 0.000 1.094 54 Y CA -0.400 57.666 58.100 -0.057 0.000 1.253 54 Y CB 0.492 38.934 38.460 -0.029 0.000 1.203 54 Y HN 0.524 nan 8.280 nan 0.000 0.508 55 F N 3.758 123.875 119.950 0.277 0.000 2.507 55 F HA 0.407 4.934 4.527 0.000 0.000 0.325 55 F C -0.735 175.218 175.800 0.255 0.000 1.116 55 F CA -0.989 57.166 58.000 0.258 0.000 0.930 55 F CB 1.448 40.641 39.000 0.322 0.000 1.146 55 F HN 0.236 nan 8.300 nan 0.000 0.447 56 L N 3.508 124.956 121.223 0.374 0.000 2.282 56 L HA 0.781 5.121 4.340 0.000 0.000 0.288 56 L C -0.181 176.911 176.870 0.371 0.000 1.033 56 L CA 0.497 55.540 54.840 0.339 0.000 0.807 56 L CB 1.215 43.415 42.059 0.234 0.000 1.209 56 L HN 0.720 nan 8.230 nan 0.000 0.423 57 T N 1.844 116.620 114.554 0.370 0.000 2.661 57 T HA 0.639 4.989 4.350 0.000 0.000 0.305 57 T C -1.009 173.780 174.700 0.149 0.000 1.441 57 T CA 0.149 62.401 62.100 0.253 0.000 0.999 57 T CB 1.206 70.164 68.868 0.150 0.000 1.650 57 T HN 0.812 nan 8.240 nan 0.000 0.489 58 T N -0.274 114.246 114.554 -0.057 0.000 2.912 58 T HA 0.523 4.873 4.350 0.000 0.000 0.288 58 T C 1.134 175.759 174.700 -0.125 0.000 1.030 58 T CA -0.876 61.102 62.100 -0.204 0.000 1.020 58 T CB 1.589 70.172 68.868 -0.474 0.000 1.056 58 T HN 0.644 nan 8.240 nan 0.000 0.480 59 R N 0.416 120.846 120.500 -0.116 0.000 2.170 59 R HA -0.206 4.134 4.340 0.000 0.000 0.242 59 R C 2.379 178.610 176.300 -0.115 0.000 1.145 59 R CA 1.922 57.963 56.100 -0.100 0.000 0.984 59 R CB -0.314 29.931 30.300 -0.091 0.000 0.869 59 R HN 0.858 nan 8.270 nan 0.000 0.455 60 Q N 0.355 120.074 119.800 -0.136 0.000 2.079 60 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 60 Q C 1.468 177.414 176.000 -0.091 0.000 0.974 60 Q CA 1.886 57.620 55.803 -0.115 0.000 0.840 60 Q CB 0.044 28.701 28.738 -0.135 0.000 0.898 60 Q HN 0.108 nan 8.270 nan 0.000 0.430 61 T N 1.000 115.494 114.554 -0.099 0.000 2.977 61 T HA -0.022 4.328 4.350 0.000 0.000 0.271 61 T C 1.240 175.901 174.700 -0.066 0.000 1.105 61 T CA 0.846 62.896 62.100 -0.083 0.000 1.116 61 T CB -0.010 68.808 68.868 -0.083 0.000 0.878 61 T HN 0.275 nan 8.240 nan 0.000 0.509 62 L N 0.108 121.294 121.223 -0.060 0.000 2.592 62 L HA 0.158 4.498 4.340 0.000 0.000 0.227 62 L C 1.533 178.414 176.870 0.019 0.000 1.127 62 L CA -0.039 54.774 54.840 -0.044 0.000 0.884 62 L CB -0.108 41.907 42.059 -0.073 0.000 1.065 62 L HN 0.327 nan 8.230 nan 0.000 0.457 63 c N -1.087 117.535 118.600 0.036 0.000 2.696 63 c HA 0.111 4.681 4.570 0.000 0.000 0.264 63 c C 2.506 176.706 174.090 0.182 0.000 1.288 63 c CA -0.625 55.828 56.329 0.206 0.000 1.717 63 c CB -0.647 41.937 42.510 0.124 0.000 1.893 63 c HN 0.447 nan 8.230 nan 0.000 0.577 64 R N 1.842 122.377 120.500 0.058 0.000 2.119 64 R HA -0.102 4.238 4.340 0.000 0.000 0.246 64 R C 0.350 176.653 176.300 0.005 0.000 1.146 64 R CA 1.376 57.478 56.100 0.004 0.000 0.962 64 R CB -0.507 29.765 30.300 -0.046 0.000 0.863 64 R HN 0.489 nan 8.270 nan 0.000 0.442 65 D N -0.827 119.585 120.400 0.020 0.000 2.462 65 D HA 0.208 4.848 4.640 0.000 0.000 0.245 65 D C -2.063 174.143 176.300 -0.157 0.000 1.122 65 D CA -2.208 51.766 54.000 -0.044 0.000 0.864 65 D CB 1.955 42.751 40.800 -0.008 0.000 1.098 65 D HN -0.152 nan 8.370 nan 0.000 0.541 66 P HA 0.024 nan 4.420 nan 0.000 0.229 66 P C 0.726 177.719 177.300 -0.512 0.000 1.160 66 P CA 0.646 63.081 63.100 -1.107 0.000 0.777 66 P CB 0.574 31.688 31.700 -0.977 0.000 0.814 67 K N -0.827 119.427 120.400 -0.243 0.000 2.459 67 K HA 0.086 4.406 4.320 0.000 0.000 0.193 67 K C 0.958 177.533 176.600 -0.041 0.000 1.030 67 K CA 0.159 56.376 56.287 -0.117 0.000 1.026 67 K CB -0.179 32.273 32.500 -0.080 0.000 0.809 67 K HN 0.014 nan 8.250 nan 0.000 0.504 68 S N 0.014 115.696 115.700 -0.029 0.000 2.586 68 S HA 0.096 4.566 4.470 0.000 0.000 0.274 68 S C 0.925 175.554 174.600 0.048 0.000 1.281 68 S CA -0.864 57.343 58.200 0.011 0.000 1.035 68 S CB 0.345 63.532 63.200 -0.020 0.000 0.962 68 S HN 0.310 nan 8.310 nan 0.000 0.512 69 F N 4.439 124.410 119.950 0.035 0.000 2.451 69 F HA 0.110 4.637 4.527 0.000 0.000 0.299 69 F C 1.116 176.955 175.800 0.064 0.000 1.101 69 F CA 0.783 58.794 58.000 0.018 0.000 1.436 69 F CB -0.614 38.337 39.000 -0.082 0.000 1.074 69 F HN 0.525 nan 8.300 nan 0.000 0.553 70 L N -0.772 120.105 121.223 -0.577 0.000 2.201 70 L HA -0.191 4.149 4.340 0.000 0.000 0.212 70 L C 2.304 179.116 176.870 -0.098 0.000 1.105 70 L CA 1.058 55.657 54.840 -0.402 0.000 0.775 70 L CB -1.088 40.764 42.059 -0.346 0.000 0.913 70 L HN 0.204 nan 8.230 nan 0.000 0.440 71 Y N 1.401 121.626 120.300 -0.126 0.000 2.365 71 Y HA -0.281 4.269 4.550 0.000 0.000 0.287 71 Y C 2.513 178.384 175.900 -0.048 0.000 1.162 71 Y CA 1.289 59.347 58.100 -0.070 0.000 1.260 71 Y CB -0.307 38.128 38.460 -0.041 0.000 0.976 71 Y HN 0.052 nan 8.280 nan 0.000 0.548 72 R N -1.181 119.327 120.500 0.013 0.000 2.159 72 R HA -0.168 4.172 4.340 0.000 0.000 0.237 72 R C 1.643 177.855 176.300 -0.145 0.000 1.131 72 R CA 1.285 57.365 56.100 -0.033 0.000 0.982 72 R CB -0.290 30.045 30.300 0.058 0.000 0.868 72 R HN 0.255 nan 8.270 nan 0.000 0.453 73 L N -0.353 120.756 121.223 -0.190 0.000 2.375 73 L HA -0.058 4.282 4.340 0.000 0.000 0.215 73 L C 2.249 178.998 176.870 -0.202 0.000 1.108 73 L CA 0.817 55.529 54.840 -0.213 0.000 0.830 73 L CB -0.913 40.997 42.059 -0.248 0.000 0.959 73 L HN 0.292 nan 8.230 nan 0.000 0.457 74 c N 0.170 118.590 118.600 -0.300 0.000 2.363 74 c HA -0.203 4.367 4.570 0.000 0.000 0.274 74 c C 1.553 175.477 174.090 -0.277 0.000 1.183 74 c CA 0.565 56.684 56.329 -0.351 0.000 1.771 74 c CB -0.715 41.359 42.510 -0.727 0.000 2.059 74 c HN 0.432 nan 8.230 nan 0.000 0.455 75 Q N 0.808 120.424 119.800 -0.306 0.000 2.286 75 Q HA 0.480 4.820 4.340 0.000 0.000 0.257 75 Q C 0.087 176.030 176.000 -0.096 0.000 0.941 75 Q CA 0.391 56.087 55.803 -0.178 0.000 0.912 75 Q CB 0.985 29.626 28.738 -0.162 0.000 1.192 75 Q HN 0.672 nan 8.270 nan 0.000 0.410 76 A N 3.454 126.241 122.820 -0.054 0.000 2.492 76 A HA 0.149 4.469 4.320 0.000 0.000 0.254 76 A C -0.124 177.463 177.584 0.005 0.000 1.091 76 A CA 0.176 52.207 52.037 -0.009 0.000 0.768 76 A CB 0.187 19.187 19.000 -0.001 0.000 1.028 76 A HN 0.643 nan 8.150 nan 0.000 0.498 77 D N 3.399 123.819 120.400 0.033 0.000 2.764 77 D HA 0.311 4.951 4.640 0.000 0.000 0.227 77 D C -2.095 174.245 176.300 0.066 0.000 1.347 77 D CA -0.802 53.221 54.000 0.040 0.000 0.953 77 D CB 2.263 43.081 40.800 0.029 0.000 1.476 77 D HN 0.309 nan 8.370 nan 0.000 0.585 78 P HA 0.048 nan 4.420 nan 0.000 0.217 78 P C 0.042 177.370 177.300 0.048 0.000 1.153 78 P CA 0.462 63.593 63.100 0.051 0.000 0.843 78 P CB 0.311 32.033 31.700 0.037 0.000 0.794 79 D N 0.796 121.220 120.400 0.039 0.000 2.801 79 D HA 0.129 4.769 4.640 0.000 0.000 0.232 79 D C 1.031 177.355 176.300 0.041 0.000 1.128 79 D CA -0.188 53.833 54.000 0.036 0.000 1.003 79 D CB -0.524 40.292 40.800 0.027 0.000 1.110 79 D HN 0.269 nan 8.370 nan 0.000 0.477 80 L N -1.639 119.618 121.223 0.057 0.000 3.316 80 L HA 0.266 4.606 4.340 0.000 0.000 0.300 80 L C -0.164 176.758 176.870 0.086 0.000 1.128 80 L CA -0.289 54.591 54.840 0.067 0.000 1.111 80 L CB 0.328 42.432 42.059 0.074 0.000 1.687 80 L HN -0.177 nan 8.230 nan 0.000 0.594 81 D N 3.023 123.477 120.400 0.089 0.000 8.133 81 D HA -0.149 4.491 4.640 0.000 0.000 0.154 81 D C -0.108 176.257 176.300 0.109 0.000 1.258 81 D CA 0.753 54.809 54.000 0.094 0.000 0.886 81 D CB 0.016 40.849 40.800 0.054 0.000 1.696 81 D HN 0.491 nan 8.370 nan 0.000 0.965 82 S N 2.285 118.096 115.700 0.185 0.000 2.632 82 S HA 0.234 4.704 4.470 0.000 0.000 0.271 82 S C -0.167 174.533 174.600 0.167 0.000 1.260 82 S CA -1.088 57.227 58.200 0.191 0.000 1.010 82 S CB 0.867 64.231 63.200 0.272 0.000 0.965 82 S HN 0.319 nan 8.310 nan 0.000 0.534 83 D N 2.199 122.675 120.400 0.126 0.000 2.487 83 D HA 0.191 4.831 4.640 0.000 0.000 0.243 83 D C 0.019 176.353 176.300 0.057 0.000 1.154 83 D CA 0.623 54.667 54.000 0.074 0.000 0.876 83 D CB 0.223 41.058 40.800 0.059 0.000 1.161 83 D HN 0.321 nan 8.370 nan 0.000 0.478 84 K N 1.607 121.994 120.400 -0.021 0.000 2.350 84 K HA 0.362 4.682 4.320 0.000 0.000 0.241 84 K C -0.292 176.293 176.600 -0.025 0.000 0.994 84 K CA -1.083 55.154 56.287 -0.084 0.000 0.839 84 K CB 1.449 33.824 32.500 -0.208 0.000 1.244 84 K HN 0.395 nan 8.250 nan 0.000 0.443 85 D N -0.013 120.386 120.400 -0.002 0.000 2.466 85 D HA 0.036 4.676 4.640 0.000 0.000 0.262 85 D C 0.366 176.683 176.300 0.029 0.000 1.177 85 D CA -0.337 53.682 54.000 0.031 0.000 1.035 85 D CB 0.604 41.447 40.800 0.072 0.000 1.105 85 D HN 0.458 nan 8.370 nan 0.000 0.551 86 E N -1.047 119.177 120.200 0.040 0.000 2.153 86 E HA -0.097 4.253 4.350 0.000 0.000 0.194 86 E C 1.761 178.373 176.600 0.020 0.000 0.988 86 E CA 1.862 58.275 56.400 0.022 0.000 0.811 86 E CB -0.730 28.983 29.700 0.021 0.000 0.746 86 E HN 0.712 nan 8.360 nan 0.000 0.466 87 T N -2.473 112.108 114.554 0.045 0.000 3.155 87 T HA 0.144 4.494 4.350 0.000 0.000 0.264 87 T C 1.652 176.367 174.700 0.026 0.000 1.160 87 T CA 0.462 62.577 62.100 0.024 0.000 1.075 87 T CB -0.168 68.704 68.868 0.007 0.000 0.921 87 T HN 0.351 nan 8.240 nan 0.000 0.533 88 G N 0.952 109.758 108.800 0.011 0.000 2.176 88 G HA2 -0.056 3.904 3.960 0.000 0.000 0.253 88 G HA3 -0.056 3.904 3.960 0.000 0.000 0.253 88 G C 0.254 175.100 174.900 -0.090 0.000 0.979 88 G CA -0.162 44.906 45.100 -0.054 0.000 0.641 88 G HN 1.174 nan 8.290 nan 0.000 0.530 89 A N -0.191 122.660 122.820 0.052 0.000 2.440 89 A HA 0.633 4.953 4.320 0.000 0.000 0.251 89 A C 0.171 177.762 177.584 0.012 0.000 1.089 89 A CA -0.254 51.855 52.037 0.120 0.000 0.779 89 A CB 0.198 19.404 19.000 0.343 0.000 1.022 89 A HN 0.613 nan 8.150 nan 0.000 0.492 90 Y N 1.239 121.614 120.300 0.124 0.000 2.425 90 Y HA 0.278 4.828 4.550 0.000 0.000 0.331 90 Y C 0.559 176.502 175.900 0.072 0.000 1.157 90 Y CA 0.404 58.566 58.100 0.102 0.000 1.372 90 Y CB 0.554 39.090 38.460 0.126 0.000 1.253 90 Y HN 0.451 nan 8.280 nan 0.000 0.536 91 L N 5.554 126.899 121.223 0.203 0.000 2.276 91 L HA 0.439 4.779 4.340 0.000 0.000 0.286 91 L C -0.450 176.488 176.870 0.113 0.000 1.061 91 L CA -0.207 54.694 54.840 0.101 0.000 0.807 91 L CB 0.508 42.600 42.059 0.056 0.000 1.177 91 L HN 0.511 nan 8.230 nan 0.000 0.429 92 I N 2.542 123.151 120.570 0.067 0.000 2.498 92 I HA 0.153 4.323 4.170 0.000 0.000 0.290 92 I C -0.464 175.633 176.117 -0.033 0.000 1.032 92 I CA -0.464 60.869 61.300 0.054 0.000 1.073 92 I CB 2.421 40.478 38.000 0.095 0.000 1.251 92 I HN 0.515 nan 8.210 nan 0.000 0.426 93 D N 7.175 127.532 120.400 -0.073 0.000 2.713 93 D HA 0.194 4.834 4.640 0.000 0.000 0.229 93 D C -0.313 175.856 176.300 -0.218 0.000 1.136 93 D CA -0.022 53.910 54.000 -0.113 0.000 1.010 93 D CB 0.153 40.899 40.800 -0.090 0.000 1.084 93 D HN 0.257 nan 8.370 nan 0.000 0.495 94 R N 0.802 121.185 120.500 -0.194 0.000 2.799 94 R HA 0.256 4.596 4.340 0.000 0.000 0.270 94 R C -0.797 175.466 176.300 -0.061 0.000 1.010 94 R CA -0.805 55.159 56.100 -0.228 0.000 0.916 94 R CB 0.640 30.716 30.300 -0.373 0.000 1.228 94 R HN 0.205 nan 8.270 nan 0.000 0.469 95 D N 3.210 123.617 120.400 0.012 0.000 2.382 95 D HA 0.064 4.704 4.640 0.000 0.000 0.259 95 D C -1.373 175.033 176.300 0.177 0.000 1.224 95 D CA -1.354 52.716 54.000 0.116 0.000 0.894 95 D CB 1.200 42.138 40.800 0.229 0.000 1.127 95 D HN 0.091 nan 8.370 nan 0.000 0.487 96 P HA -0.088 nan 4.420 nan 0.000 0.227 96 P C 1.249 178.744 177.300 0.324 0.000 1.161 96 P CA 0.853 64.142 63.100 0.315 0.000 0.788 96 P CB -0.061 31.858 31.700 0.365 0.000 0.822 97 T N -4.122 110.501 114.554 0.116 0.000 2.962 97 T HA -0.139 4.211 4.350 0.000 0.000 0.270 97 T C 1.448 176.058 174.700 -0.150 0.000 1.088 97 T CA 0.933 62.996 62.100 -0.061 0.000 1.127 97 T CB -1.252 67.453 68.868 -0.271 0.000 0.883 97 T HN 0.106 nan 8.240 nan 0.000 0.493 98 Y N -0.753 119.648 120.300 0.168 0.000 2.457 98 Y HA 0.426 4.976 4.550 0.000 0.000 0.263 98 Y C 1.566 177.562 175.900 0.161 0.000 1.164 98 Y CA -0.903 57.280 58.100 0.138 0.000 1.274 98 Y CB -0.039 38.492 38.460 0.119 0.000 1.097 98 Y HN 0.288 nan 8.280 nan 0.000 0.523 99 F N -0.195 119.804 119.950 0.081 0.000 2.317 99 F HA 0.119 4.646 4.527 0.000 0.000 0.293 99 F C 2.276 177.956 175.800 -0.200 0.000 1.085 99 F CA 0.906 58.830 58.000 -0.126 0.000 1.390 99 F CB -0.282 38.527 39.000 -0.319 0.000 1.077 99 F HN 0.040 nan 8.300 nan 0.000 0.517 100 G N 1.596 110.313 108.800 -0.139 0.000 2.631 100 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 100 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 100 G C -0.774 173.999 174.900 -0.212 0.000 1.214 100 G CA 1.253 46.268 45.100 -0.143 0.000 0.785 100 G HN 0.283 nan 8.290 nan 0.000 0.596 101 P HA -0.045 nan 4.420 nan 0.000 0.217 101 P C 2.056 179.276 177.300 -0.133 0.000 1.148 101 P CA 0.912 63.981 63.100 -0.052 0.000 0.828 101 P CB -0.076 31.638 31.700 0.024 0.000 0.783 102 V N -0.419 119.345 119.914 -0.251 0.000 2.229 102 V HA -0.206 3.914 4.120 0.000 0.000 0.243 102 V C 2.373 178.213 176.094 -0.423 0.000 1.042 102 V CA 1.547 63.661 62.300 -0.310 0.000 1.000 102 V CB -1.380 30.214 31.823 -0.382 0.000 0.637 102 V HN 0.040 nan 8.190 nan 0.000 0.446 103 L N 1.067 121.804 121.223 -0.810 0.000 2.051 103 L HA -0.226 4.114 4.340 0.000 0.000 0.214 103 L C 2.152 178.798 176.870 -0.373 0.000 1.076 103 L CA 2.050 56.474 54.840 -0.694 0.000 0.758 103 L CB -1.239 40.286 42.059 -0.891 0.000 0.890 103 L HN 0.350 nan 8.230 nan 0.000 0.433 104 N N -1.714 116.800 118.700 -0.310 0.000 2.309 104 N HA -0.229 4.511 4.740 0.000 0.000 0.182 104 N C 1.818 176.978 175.510 -0.582 0.000 1.018 104 N CA 1.296 54.157 53.050 -0.315 0.000 0.876 104 N CB -0.265 38.169 38.487 -0.088 0.000 0.972 104 N HN 0.546 nan 8.380 nan 0.000 0.434 105 Y N 1.838 121.876 120.300 -0.436 0.000 2.200 105 Y HA -0.057 4.493 4.550 0.000 0.000 0.290 105 Y C 2.205 177.903 175.900 -0.337 0.000 1.137 105 Y CA 1.233 59.114 58.100 -0.367 0.000 1.163 105 Y CB -0.397 37.936 38.460 -0.211 0.000 0.988 105 Y HN -0.052 nan 8.280 nan 0.000 0.518 106 L N -0.256 120.835 121.223 -0.221 0.000 2.131 106 L HA -0.229 4.111 4.340 0.000 0.000 0.210 106 L C 2.528 179.236 176.870 -0.271 0.000 1.092 106 L CA 1.453 56.157 54.840 -0.228 0.000 0.759 106 L CB -0.495 41.474 42.059 -0.151 0.000 0.903 106 L HN 0.184 nan 8.230 nan 0.000 0.435 107 R N -0.657 119.655 120.500 -0.314 0.000 2.093 107 R HA -0.105 4.235 4.340 0.000 0.000 0.224 107 R C 1.325 177.527 176.300 -0.164 0.000 1.101 107 R CA 1.476 57.450 56.100 -0.210 0.000 0.979 107 R CB 0.035 30.263 30.300 -0.121 0.000 0.877 107 R HN 0.632 nan 8.270 nan 0.000 0.441 108 H N -4.474 114.501 119.070 -0.160 0.000 3.480 108 H HA 0.356 4.912 4.556 0.000 0.000 0.257 108 H C 0.835 176.037 175.328 -0.210 0.000 1.196 108 H CA 0.146 56.106 56.048 -0.147 0.000 1.100 108 H CB 0.440 30.150 29.762 -0.087 0.000 1.683 108 H HN 0.172 nan 8.280 nan 0.000 0.702 109 G N 0.658 109.194 108.800 -0.441 0.000 2.212 109 G HA2 -0.353 3.607 3.960 0.000 0.000 0.266 109 G HA3 -0.353 3.607 3.960 0.000 0.000 0.266 109 G C 0.193 174.939 174.900 -0.256 0.000 0.978 109 G CA 0.490 45.250 45.100 -0.566 0.000 0.632 109 G HN 0.519 nan 8.290 nan 0.000 0.537 110 K N -0.111 120.351 120.400 0.103 0.000 2.130 110 K HA 0.625 4.945 4.320 0.000 0.000 0.268 110 K C -0.260 176.533 176.600 0.321 0.000 0.983 110 K CA -0.949 55.497 56.287 0.266 0.000 0.893 110 K CB 1.713 34.394 32.500 0.302 0.000 1.066 110 K HN 0.145 nan 8.250 nan 0.000 0.450 111 L N 3.975 125.367 121.223 0.280 0.000 2.260 111 L HA 0.308 4.648 4.340 0.000 0.000 0.289 111 L C -1.280 175.676 176.870 0.144 0.000 1.057 111 L CA -0.148 54.808 54.840 0.194 0.000 0.811 111 L CB 1.082 43.202 42.059 0.102 0.000 1.184 111 L HN 0.295 nan 8.230 nan 0.000 0.429 112 V N 7.298 127.295 119.914 0.137 0.000 2.447 112 V HA 0.482 4.602 4.120 0.000 0.000 0.292 112 V C -0.115 176.027 176.094 0.080 0.000 1.021 112 V CA -0.408 61.955 62.300 0.106 0.000 0.850 112 V CB 1.456 33.352 31.823 0.121 0.000 1.005 112 V HN 0.631 nan 8.190 nan 0.000 0.426 113 I N 3.941 124.550 120.570 0.064 0.000 2.474 113 I HA 0.483 4.653 4.170 0.000 0.000 0.294 113 I C -0.211 175.937 176.117 0.052 0.000 1.005 113 I CA -0.775 60.563 61.300 0.063 0.000 1.113 113 I CB 2.119 40.159 38.000 0.067 0.000 1.289 113 I HN 0.476 nan 8.210 nan 0.000 0.436 114 N N 5.138 123.867 118.700 0.049 0.000 2.508 114 N HA 0.112 4.852 4.740 0.000 0.000 0.264 114 N C 0.876 176.409 175.510 0.038 0.000 1.216 114 N CA -0.149 52.923 53.050 0.038 0.000 0.943 114 N CB 1.161 39.666 38.487 0.030 0.000 1.113 114 N HN 0.501 nan 8.380 nan 0.000 0.447 115 K N 0.364 120.782 120.400 0.030 0.000 2.211 115 K HA -0.155 4.165 4.320 0.000 0.000 0.204 115 K C 0.247 176.867 176.600 0.033 0.000 1.047 115 K CA 1.203 57.508 56.287 0.029 0.000 0.935 115 K CB -0.019 32.494 32.500 0.022 0.000 0.728 115 K HN 0.577 nan 8.250 nan 0.000 0.452 116 D N 0.388 120.807 120.400 0.031 0.000 2.325 116 D HA 0.031 4.671 4.640 0.000 0.000 0.225 116 D C 0.045 176.372 176.300 0.045 0.000 1.096 116 D CA -0.167 53.852 54.000 0.032 0.000 0.844 116 D CB -0.095 40.717 40.800 0.020 0.000 0.925 116 D HN -0.021 nan 8.370 nan 0.000 0.513 117 L N 0.827 122.088 121.223 0.063 0.000 2.329 117 L HA 0.645 4.985 4.340 0.000 0.000 0.279 117 L C -0.598 176.372 176.870 0.165 0.000 1.014 117 L CA -0.911 53.991 54.840 0.104 0.000 0.814 117 L CB 1.845 43.956 42.059 0.086 0.000 1.257 117 L HN 0.034 nan 8.230 nan 0.000 0.424 118 A N 3.855 126.838 122.820 0.271 0.000 2.396 118 A HA 0.347 4.667 4.320 0.000 0.000 0.279 118 A C 0.952 178.627 177.584 0.152 0.000 1.165 118 A CA -0.376 51.778 52.037 0.196 0.000 0.824 118 A CB 0.033 19.137 19.000 0.174 0.000 1.100 118 A HN 0.808 nan 8.150 nan 0.000 0.516 119 E N 2.938 123.181 120.200 0.072 0.000 2.204 119 E HA -0.215 4.135 4.350 0.000 0.000 0.194 119 E C 0.840 177.417 176.600 -0.038 0.000 0.989 119 E CA 1.249 57.669 56.400 0.033 0.000 0.824 119 E CB -0.271 29.444 29.700 0.025 0.000 0.756 119 E HN 0.776 nan 8.360 nan 0.000 0.477 120 E N 1.371 121.537 120.200 -0.057 0.000 2.065 120 E HA -0.149 4.201 4.350 0.000 0.000 0.201 120 E C 2.172 178.639 176.600 -0.222 0.000 1.016 120 E CA 1.766 58.106 56.400 -0.101 0.000 0.818 120 E CB -0.955 28.698 29.700 -0.079 0.000 0.749 120 E HN 0.485 nan 8.360 nan 0.000 0.453 121 G N 0.062 108.600 108.800 -0.438 0.000 2.476 121 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 121 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 121 G C 1.722 176.234 174.900 -0.647 0.000 1.164 121 G CA 1.260 45.725 45.100 -1.059 0.000 0.768 121 G HN 0.237 nan 8.290 nan 0.000 0.560 122 V N 0.742 120.492 119.914 -0.275 0.000 2.427 122 V HA -0.099 4.021 4.120 0.000 0.000 0.248 122 V C 2.643 178.728 176.094 -0.014 0.000 1.051 122 V CA 1.446 63.744 62.300 -0.003 0.000 1.048 122 V CB -0.498 31.378 31.823 0.088 0.000 0.666 122 V HN 0.342 nan 8.190 nan 0.000 0.456 123 L N 0.438 121.631 121.223 -0.050 0.000 2.079 123 L HA -0.144 4.196 4.340 0.000 0.000 0.210 123 L C 2.465 179.333 176.870 -0.004 0.000 1.081 123 L CA 1.904 56.728 54.840 -0.028 0.000 0.752 123 L CB -0.752 41.285 42.059 -0.037 0.000 0.896 123 L HN 0.282 nan 8.230 nan 0.000 0.433 124 E N -0.181 119.997 120.200 -0.036 0.000 2.106 124 E HA -0.174 4.176 4.350 0.000 0.000 0.192 124 E C 2.063 178.725 176.600 0.103 0.000 0.984 124 E CA 1.109 57.509 56.400 -0.000 0.000 0.806 124 E CB -0.162 29.495 29.700 -0.071 0.000 0.750 124 E HN 0.595 nan 8.360 nan 0.000 0.458 125 E N 0.814 121.105 120.200 0.152 0.000 2.072 125 E HA -0.036 4.314 4.350 0.000 0.000 0.190 125 E C 2.086 178.966 176.600 0.466 0.000 0.982 125 E CA 0.866 57.498 56.400 0.387 0.000 0.803 125 E CB -0.419 29.554 29.700 0.455 0.000 0.755 125 E HN 0.187 nan 8.360 nan 0.000 0.453 126 A N 1.869 124.829 122.820 0.232 0.000 1.927 126 A HA -0.282 4.038 4.320 0.000 0.000 0.220 126 A C 2.092 179.774 177.584 0.163 0.000 1.185 126 A CA 1.983 54.105 52.037 0.141 0.000 0.639 126 A CB -0.510 18.500 19.000 0.017 0.000 0.820 126 A HN 0.260 nan 8.150 nan 0.000 0.451 127 E N -1.644 118.641 120.200 0.142 0.000 2.028 127 E HA -0.118 4.232 4.350 0.000 0.000 0.190 127 E C 1.867 178.550 176.600 0.139 0.000 0.984 127 E CA 1.125 57.590 56.400 0.107 0.000 0.800 127 E CB -0.337 29.407 29.700 0.072 0.000 0.758 127 E HN 0.691 nan 8.360 nan 0.000 0.448 128 F N 0.668 120.632 119.950 0.023 0.000 2.154 128 F HA -0.262 4.265 4.527 0.000 0.000 0.301 128 F C 1.577 177.365 175.800 -0.019 0.000 1.087 128 F CA 1.517 59.475 58.000 -0.070 0.000 1.274 128 F CB -0.130 38.749 39.000 -0.202 0.000 1.009 128 F HN 0.016 nan 8.300 nan 0.000 0.485 129 Y N 0.231 120.703 120.300 0.286 0.000 2.490 129 Y HA 0.092 4.642 4.550 0.000 0.000 0.281 129 Y C 0.910 176.841 175.900 0.052 0.000 1.174 129 Y CA 0.570 58.784 58.100 0.190 0.000 1.295 129 Y CB -0.653 37.926 38.460 0.199 0.000 1.062 129 Y HN 0.108 nan 8.280 nan 0.000 0.522 130 N N 1.630 120.422 118.700 0.154 0.000 2.608 130 N HA -0.218 4.522 4.740 0.000 0.000 0.273 130 N C -1.089 174.455 175.510 0.056 0.000 1.133 130 N CA 0.241 53.332 53.050 0.069 0.000 0.726 130 N CB -0.992 37.514 38.487 0.031 0.000 0.890 130 N HN 0.353 nan 8.380 nan 0.000 0.548 131 I N 2.680 123.277 120.570 0.044 0.000 2.668 131 I HA 0.037 4.207 4.170 0.000 0.000 0.276 131 I C 1.793 177.889 176.117 -0.036 0.000 1.139 131 I CA -0.505 60.798 61.300 0.005 0.000 1.133 131 I CB 0.892 38.888 38.000 -0.007 0.000 1.327 131 I HN 0.328 nan 8.210 nan 0.000 0.520 132 T N -0.316 114.226 114.554 -0.021 0.000 2.699 132 T HA -0.221 4.129 4.350 0.000 0.000 0.268 132 T C 1.941 176.613 174.700 -0.046 0.000 1.036 132 T CA 2.014 64.097 62.100 -0.029 0.000 1.147 132 T CB -0.405 68.452 68.868 -0.018 0.000 0.862 132 T HN 0.580 nan 8.240 nan 0.000 0.446 133 S N 2.268 117.950 115.700 -0.030 0.000 2.383 133 S HA -0.056 4.414 4.470 0.000 0.000 0.229 133 S C 1.931 176.440 174.600 -0.152 0.000 1.030 133 S CA 1.116 59.307 58.200 -0.015 0.000 1.002 133 S CB -0.809 62.458 63.200 0.112 0.000 0.829 133 S HN 0.385 nan 8.310 nan 0.000 0.467 134 L N 1.932 122.945 121.223 -0.350 0.000 2.007 134 L HA 0.179 4.519 4.340 0.000 0.000 0.205 134 L C 2.232 178.934 176.870 -0.281 0.000 1.073 134 L CA 1.336 55.811 54.840 -0.608 0.000 0.744 134 L CB -0.726 40.886 42.059 -0.744 0.000 0.898 134 L HN 0.270 nan 8.230 nan 0.000 0.435 135 I N -0.103 120.367 120.570 -0.167 0.000 2.147 135 I HA -0.459 3.711 4.170 0.000 0.000 0.245 135 I C 2.612 178.683 176.117 -0.076 0.000 1.059 135 I CA 2.027 63.274 61.300 -0.088 0.000 1.320 135 I CB -0.604 37.367 38.000 -0.048 0.000 1.021 135 I HN 0.383 nan 8.210 nan 0.000 0.415 136 K N 1.128 121.484 120.400 -0.074 0.000 2.001 136 K HA -0.209 4.111 4.320 0.000 0.000 0.214 136 K C 2.164 178.735 176.600 -0.049 0.000 1.050 136 K CA 1.676 57.934 56.287 -0.049 0.000 0.934 136 K CB -0.159 32.319 32.500 -0.036 0.000 0.718 136 K HN 0.270 nan 8.250 nan 0.000 0.443 137 L N 0.596 121.776 121.223 -0.071 0.000 2.042 137 L HA -0.202 4.138 4.340 0.000 0.000 0.210 137 L C 2.453 179.295 176.870 -0.046 0.000 1.076 137 L CA 1.124 55.934 54.840 -0.049 0.000 0.749 137 L CB -0.661 41.364 42.059 -0.058 0.000 0.893 137 L HN 0.107 nan 8.230 nan 0.000 0.432 138 V N 0.200 120.071 119.914 -0.071 0.000 2.282 138 V HA -0.326 3.794 4.120 0.000 0.000 0.249 138 V C 2.516 178.593 176.094 -0.028 0.000 1.057 138 V CA 1.896 64.168 62.300 -0.048 0.000 1.032 138 V CB -0.647 31.142 31.823 -0.056 0.000 0.645 138 V HN 0.448 nan 8.190 nan 0.000 0.447 139 K N -0.286 120.096 120.400 -0.030 0.000 2.152 139 K HA -0.210 4.110 4.320 0.000 0.000 0.206 139 K C 1.885 178.477 176.600 -0.013 0.000 1.048 139 K CA 1.667 57.942 56.287 -0.020 0.000 0.933 139 K CB -0.334 32.154 32.500 -0.020 0.000 0.721 139 K HN 0.501 nan 8.250 nan 0.000 0.447 140 D N 0.807 121.200 120.400 -0.012 0.000 2.144 140 D HA -0.136 4.504 4.640 0.000 0.000 0.200 140 D C 1.768 178.067 176.300 -0.001 0.000 0.978 140 D CA 1.080 55.076 54.000 -0.005 0.000 0.833 140 D CB -0.011 40.787 40.800 -0.003 0.000 0.961 140 D HN 0.009 nan 8.370 nan 0.000 0.470 141 K N 0.617 121.016 120.400 -0.001 0.000 2.152 141 K HA -0.056 4.264 4.320 0.000 0.000 0.206 141 K C 2.002 178.605 176.600 0.005 0.000 1.048 141 K CA 0.647 56.937 56.287 0.005 0.000 0.933 141 K CB -0.153 32.351 32.500 0.008 0.000 0.721 141 K HN 0.142 nan 8.250 nan 0.000 0.447 142 I N -0.532 120.038 120.570 0.000 0.000 2.206 142 I HA -0.192 3.978 4.170 0.000 0.000 0.239 142 I C 2.221 178.338 176.117 0.001 0.000 1.078 142 I CA 0.979 62.280 61.300 0.001 0.000 1.367 142 I CB -0.140 37.857 38.000 -0.004 0.000 1.078 142 I HN 0.091 nan 8.210 nan 0.000 0.413 143 R N 0.573 121.073 120.500 -0.001 0.000 2.120 143 R HA -0.198 4.142 4.340 0.000 0.000 0.234 143 R C 2.219 178.519 176.300 0.001 0.000 1.123 143 R CA 1.241 57.340 56.100 -0.001 0.000 0.975 143 R CB -0.260 30.039 30.300 -0.002 0.000 0.866 143 R HN 0.373 nan 8.270 nan 0.000 0.446 144 E N 1.107 121.308 120.200 0.002 0.000 2.085 144 E HA -0.255 4.095 4.350 0.000 0.000 0.194 144 E C 1.560 178.163 176.600 0.004 0.000 0.994 144 E CA 1.665 58.067 56.400 0.003 0.000 0.801 144 E CB 0.136 29.839 29.700 0.005 0.000 0.743 144 E HN 0.275 nan 8.360 nan 0.000 0.453 145 R N -0.265 120.238 120.500 0.006 0.000 2.317 145 R HA 0.118 4.458 4.340 0.000 0.000 0.208 145 R C 1.109 177.413 176.300 0.006 0.000 0.914 145 R CA 0.829 56.933 56.100 0.007 0.000 1.060 145 R CB 0.126 30.433 30.300 0.010 0.000 1.015 145 R HN 0.018 nan 8.270 nan 0.000 0.498 146 D N 0.269 120.672 120.400 0.005 0.000 2.259 146 D HA -0.044 4.596 4.640 0.000 0.000 0.216 146 D C 1.488 177.790 176.300 0.003 0.000 0.961 146 D CA 1.646 55.648 54.000 0.004 0.000 0.878 146 D CB 0.161 40.962 40.800 0.002 0.000 1.009 146 D HN 0.333 nan 8.370 nan 0.000 0.490 147 S N 0.015 115.716 115.700 0.002 0.000 2.481 147 S HA -0.080 4.390 4.470 0.000 0.000 0.231 147 S C 1.742 176.344 174.600 0.003 0.000 0.996 147 S CA 0.568 58.769 58.200 0.002 0.000 0.942 147 S CB 0.038 63.238 63.200 0.000 0.000 0.768 147 S HN 0.115 nan 8.310 nan 0.000 0.520 148 K N 1.328 121.730 120.400 0.003 0.000 2.007 148 K HA -0.077 4.243 4.320 0.000 0.000 0.206 148 K C 2.021 178.625 176.600 0.006 0.000 1.047 148 K CA 1.681 57.970 56.287 0.004 0.000 0.937 148 K CB -0.594 31.909 32.500 0.004 0.000 0.718 148 K HN 0.380 nan 8.250 nan 0.000 0.438 149 T N 0.740 115.298 114.554 0.006 0.000 2.614 149 T HA -0.054 4.296 4.350 0.000 0.000 0.263 149 T C 0.786 175.490 174.700 0.007 0.000 1.055 149 T CA 1.073 63.177 62.100 0.007 0.000 1.162 149 T CB -0.125 68.748 68.868 0.008 0.000 0.863 149 T HN 0.099 nan 8.240 nan 0.000 0.414 150 S N 2.435 118.138 115.700 0.006 0.000 2.416 150 S HA 0.421 4.891 4.470 0.000 0.000 0.287 150 S C -0.363 174.240 174.600 0.004 0.000 1.139 150 S CA -0.462 57.742 58.200 0.005 0.000 1.058 150 S CB 0.382 63.585 63.200 0.005 0.000 0.967 150 S HN 0.362 nan 8.310 nan 0.000 0.495 151 Q N 3.181 122.983 119.800 0.005 0.000 2.507 151 Q HA 0.147 4.487 4.340 0.000 0.000 0.248 151 Q C -1.635 174.367 176.000 0.004 0.000 0.941 151 Q CA -0.382 55.422 55.803 0.002 0.000 1.003 151 Q CB 1.111 29.848 28.738 -0.001 0.000 1.517 151 Q HN 0.428 nan 8.270 nan 0.000 0.443 152 V N 4.351 124.267 119.914 0.004 0.000 2.740 152 V HA 0.177 4.297 4.120 0.000 0.000 0.303 152 V C -1.809 174.290 176.094 0.008 0.000 1.054 152 V CA -0.638 61.667 62.300 0.009 0.000 1.106 152 V CB 0.011 31.840 31.823 0.010 0.000 0.957 152 V HN 0.720 nan 8.190 nan 0.000 0.486 153 P HA -0.099 nan 4.420 nan 0.000 0.271 153 P C -0.188 177.115 177.300 0.004 0.000 1.164 153 P CA 0.284 63.399 63.100 0.026 0.000 0.758 153 P CB -0.115 31.615 31.700 0.050 0.000 0.769 154 V N 0.161 120.056 119.914 -0.031 0.000 2.843 154 V HA -0.040 4.080 4.120 0.000 0.000 0.305 154 V C 0.748 176.738 176.094 -0.175 0.000 1.120 154 V CA -0.019 62.190 62.300 -0.152 0.000 1.254 154 V CB -0.205 31.452 31.823 -0.277 0.000 0.901 154 V HN 0.346 nan 8.190 nan 0.000 0.503 155 K N 2.159 122.421 120.400 -0.230 0.000 2.249 155 K HA 0.359 4.679 4.320 0.000 0.000 0.280 155 K C -0.640 175.741 176.600 -0.364 0.000 1.033 155 K CA -0.254 55.928 56.287 -0.176 0.000 0.946 155 K CB 0.659 33.077 32.500 -0.137 0.000 1.005 155 K HN 0.978 nan 8.250 nan 0.000 0.469 156 H N 0.011 118.955 119.070 -0.211 0.000 2.492 156 H HA 0.398 4.954 4.556 0.000 0.000 0.345 156 H C -0.599 174.412 175.328 -0.529 0.000 1.136 156 H CA -0.623 55.188 56.048 -0.397 0.000 1.202 156 H CB 1.663 31.176 29.762 -0.414 0.000 1.524 156 H HN 0.115 nan 8.280 nan 0.000 0.506 157 V N 3.355 122.972 119.914 -0.495 0.000 2.667 157 V HA 0.335 4.455 4.120 0.000 0.000 0.308 157 V C -1.028 174.809 176.094 -0.427 0.000 1.048 157 V CA -0.775 61.317 62.300 -0.346 0.000 0.928 157 V CB 1.107 32.844 31.823 -0.144 0.000 1.004 157 V HN 0.650 nan 8.190 nan 0.000 0.444 158 Y N 2.876 123.300 120.300 0.208 0.000 2.425 158 Y HA 0.751 5.301 4.550 -0.000 0.000 0.344 158 Y C 0.191 176.191 175.900 0.167 0.000 0.969 158 Y CA -0.991 57.235 58.100 0.210 0.000 1.052 158 Y CB 1.743 40.263 38.460 0.101 0.000 1.215 158 Y HN 0.380 nan 8.280 nan 0.000 0.451 159 R N 1.303 121.962 120.500 0.265 0.000 2.711 159 R HA 0.739 5.079 4.340 0.000 0.000 0.284 159 R C -1.505 174.804 176.300 0.015 0.000 0.968 159 R CA -1.234 54.886 56.100 0.033 0.000 0.924 159 R CB 2.207 32.345 30.300 -0.270 0.000 1.162 159 R HN 0.497 nan 8.270 nan 0.000 0.465 160 V N 4.252 124.157 119.914 -0.015 0.000 2.378 160 V HA 0.350 4.470 4.120 0.000 0.000 0.288 160 V C -0.307 175.763 176.094 -0.040 0.000 1.016 160 V CA -0.816 61.472 62.300 -0.020 0.000 0.840 160 V CB 1.436 33.255 31.823 -0.007 0.000 0.994 160 V HN 0.392 nan 8.190 nan 0.000 0.431 161 L N 4.718 125.917 121.223 -0.039 0.000 2.375 161 L HA 0.708 5.048 4.340 0.000 0.000 0.268 161 L C 0.053 176.927 176.870 0.007 0.000 1.058 161 L CA 0.008 54.829 54.840 -0.033 0.000 0.803 161 L CB 1.631 43.667 42.059 -0.039 0.000 1.212 161 L HN 0.903 nan 8.230 nan 0.000 0.451 162 Q N 1.189 120.998 119.800 0.015 0.000 2.379 162 Q HA 0.783 5.123 4.340 0.000 0.000 0.278 162 Q C -1.368 174.664 176.000 0.054 0.000 1.068 162 Q CA -0.901 54.928 55.803 0.043 0.000 0.816 162 Q CB 2.226 30.979 28.738 0.025 0.000 1.387 162 Q HN 0.742 nan 8.270 nan 0.000 0.413 163 C N -0.481 118.877 119.300 0.096 0.000 3.239 163 C HA 0.521 4.981 4.460 0.000 0.000 0.329 163 C C -0.555 174.521 174.990 0.143 0.000 1.252 163 C CA -0.853 58.222 59.018 0.096 0.000 1.323 163 C CB 1.738 29.527 27.740 0.082 0.000 1.663 163 C HN 0.969 nan 8.230 nan 0.000 0.487 164 Q N 1.299 121.162 119.800 0.105 0.000 2.492 164 Q HA 0.115 4.455 4.340 0.000 0.000 0.238 164 Q C 1.422 177.541 176.000 0.199 0.000 1.045 164 Q CA 0.717 56.591 55.803 0.117 0.000 0.934 164 Q CB 0.955 29.734 28.738 0.068 0.000 1.276 164 Q HN 0.962 nan 8.270 nan 0.000 0.521 165 E N 0.592 120.940 120.200 0.246 0.000 2.110 165 E HA -0.236 4.114 4.350 0.000 0.000 0.193 165 E C 1.293 177.969 176.600 0.127 0.000 0.988 165 E CA 1.447 58.047 56.400 0.333 0.000 0.804 165 E CB -0.162 29.759 29.700 0.368 0.000 0.745 165 E HN 0.707 nan 8.360 nan 0.000 0.458 166 E N 2.064 122.316 120.200 0.087 0.000 2.409 166 E HA -0.199 4.151 4.350 0.000 0.000 0.198 166 E C 1.113 177.726 176.600 0.021 0.000 1.024 166 E CA 1.187 57.612 56.400 0.042 0.000 0.861 166 E CB -0.117 29.604 29.700 0.035 0.000 0.788 166 E HN 0.711 nan 8.360 nan 0.000 0.521 167 E N 0.470 120.687 120.200 0.028 0.000 2.538 167 E HA 0.144 4.494 4.350 0.000 0.000 0.207 167 E C 2.018 178.608 176.600 -0.017 0.000 1.002 167 E CA -0.350 56.055 56.400 0.008 0.000 0.952 167 E CB 0.017 29.729 29.700 0.019 0.000 1.031 167 E HN 0.145 nan 8.360 nan 0.000 0.476 168 L N 1.313 122.505 121.223 -0.052 0.000 1.970 168 L HA -0.203 4.137 4.340 0.000 0.000 0.212 168 L C 2.147 178.946 176.870 -0.118 0.000 1.071 168 L CA 2.126 56.879 54.840 -0.145 0.000 0.751 168 L CB -0.565 41.290 42.059 -0.339 0.000 0.889 168 L HN 0.225 nan 8.230 nan 0.000 0.432 169 T N -0.835 113.657 114.554 -0.103 0.000 2.597 169 T HA -0.369 3.981 4.350 0.000 0.000 0.267 169 T C 1.721 176.388 174.700 -0.055 0.000 1.053 169 T CA 2.154 64.206 62.100 -0.080 0.000 1.165 169 T CB -0.272 68.560 68.868 -0.060 0.000 0.863 169 T HN 0.357 nan 8.240 nan 0.000 0.427 170 Q N -0.008 119.769 119.800 -0.038 0.000 2.061 170 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 170 Q C 2.338 178.326 176.000 -0.020 0.000 0.984 170 Q CA 1.702 57.491 55.803 -0.024 0.000 0.846 170 Q CB -0.266 28.463 28.738 -0.015 0.000 0.902 170 Q HN 0.526 nan 8.270 nan 0.000 0.421 171 M N -0.166 119.421 119.600 -0.021 0.000 2.089 171 M HA -0.220 4.260 4.480 0.000 0.000 0.257 171 M C 2.019 178.317 176.300 -0.003 0.000 1.071 171 M CA 2.184 57.477 55.300 -0.011 0.000 1.096 171 M CB -0.118 32.479 32.600 -0.006 0.000 1.330 171 M HN 0.337 nan 8.290 nan 0.000 0.403 172 V N -3.204 116.701 119.914 -0.015 0.000 2.599 172 V HA -0.024 4.097 4.120 0.000 0.000 0.245 172 V C 1.818 177.908 176.094 -0.008 0.000 1.046 172 V CA 1.743 64.041 62.300 -0.003 0.000 1.065 172 V CB -0.758 31.035 31.823 -0.049 0.000 0.703 172 V HN 0.470 nan 8.190 nan 0.000 0.464 173 S N 1.604 117.291 115.700 -0.022 0.000 2.515 173 S HA -0.061 4.409 4.470 0.000 0.000 0.231 173 S C 1.616 176.217 174.600 0.001 0.000 0.987 173 S CA 1.480 59.670 58.200 -0.016 0.000 0.936 173 S CB -0.482 62.703 63.200 -0.024 0.000 0.766 173 S HN 0.939 nan 8.310 nan 0.000 0.528 174 T N -1.110 113.447 114.554 0.005 0.000 3.215 174 T HA 0.412 4.762 4.350 0.000 0.000 0.271 174 T C 0.160 174.876 174.700 0.026 0.000 1.012 174 T CA -0.360 61.748 62.100 0.013 0.000 0.899 174 T CB -0.466 68.405 68.868 0.005 0.000 1.089 174 T HN 0.142 nan 8.240 nan 0.000 0.552 175 M N 2.830 122.454 119.600 0.041 0.000 2.290 175 M HA 0.139 4.619 4.480 0.000 0.000 0.356 175 M C 0.732 177.091 176.300 0.097 0.000 1.448 175 M CA 0.176 55.516 55.300 0.067 0.000 0.993 175 M CB 0.358 33.025 32.600 0.111 0.000 1.934 175 M HN 0.343 nan 8.290 nan 0.000 0.461 176 S N 2.741 118.500 115.700 0.098 0.000 2.560 176 S HA -0.099 4.371 4.470 0.000 0.000 0.276 176 S C 1.012 175.770 174.600 0.263 0.000 1.350 176 S CA -0.171 58.126 58.200 0.162 0.000 1.024 176 S CB 0.538 63.827 63.200 0.149 0.000 0.864 176 S HN 0.902 nan 8.310 nan 0.000 0.536 177 D N 2.568 123.093 120.400 0.208 0.000 2.127 177 D HA -0.118 4.522 4.640 0.000 0.000 0.190 177 D C 1.879 178.260 176.300 0.135 0.000 1.000 177 D CA 2.100 56.186 54.000 0.144 0.000 0.839 177 D CB -0.788 40.069 40.800 0.095 0.000 0.955 177 D HN 0.665 nan 8.370 nan 0.000 0.446 178 G N -1.610 107.257 108.800 0.111 0.000 2.551 178 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 178 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 178 G C 0.126 174.965 174.900 -0.102 0.000 1.137 178 G CA -0.231 44.817 45.100 -0.087 0.000 0.798 178 G HN 0.159 nan 8.290 nan 0.000 0.536 179 W N 0.994 122.320 121.300 0.044 0.000 2.184 179 W HA 0.551 5.211 4.660 0.000 0.000 0.338 179 W C 0.231 176.799 176.519 0.082 0.000 1.257 179 W CA -0.618 56.760 57.345 0.055 0.000 1.243 179 W CB 0.846 30.338 29.460 0.054 0.000 1.122 179 W HN -0.317 nan 8.180 nan 0.000 0.585 180 K N 2.788 123.382 120.400 0.323 0.000 2.221 180 K HA 0.283 4.603 4.320 0.000 0.000 0.258 180 K C -0.952 175.828 176.600 0.301 0.000 0.944 180 K CA -1.242 55.204 56.287 0.265 0.000 0.823 180 K CB 1.191 33.809 32.500 0.197 0.000 1.113 180 K HN 0.427 nan 8.250 nan 0.000 0.431 181 F N 3.213 123.249 119.950 0.144 0.000 2.543 181 F HA -0.011 4.516 4.527 -0.000 0.000 0.375 181 F C 1.021 176.887 175.800 0.109 0.000 1.075 181 F CA 0.618 58.687 58.000 0.114 0.000 1.225 181 F CB 0.697 39.741 39.000 0.073 0.000 1.099 181 F HN 0.501 nan 8.300 nan 0.000 0.561 182 E N 3.308 123.101 120.200 -0.678 0.000 2.256 182 E HA 0.063 4.413 4.350 0.000 0.000 0.198 182 E C -0.334 175.808 176.600 -0.763 0.000 0.908 182 E CA 0.358 56.467 56.400 -0.485 0.000 0.915 182 E CB 0.402 29.986 29.700 -0.193 0.000 0.890 182 E HN 0.760 nan 8.360 nan 0.000 0.484 183 Q N 0.213 119.361 119.800 -1.087 0.000 2.541 183 Q HA 0.266 4.606 4.340 0.000 0.000 0.259 183 Q C -2.092 173.722 176.000 -0.310 0.000 0.974 183 Q CA -0.409 55.039 55.803 -0.593 0.000 0.955 183 Q CB 1.400 29.995 28.738 -0.238 0.000 1.517 183 Q HN 0.056 nan 8.270 nan 0.000 0.412 184 L N 3.520 124.795 121.223 0.086 0.000 2.307 184 L HA 0.745 5.085 4.340 0.000 0.000 0.284 184 L C -1.480 175.496 176.870 0.177 0.000 1.023 184 L CA -0.362 54.617 54.840 0.232 0.000 0.810 184 L CB 1.851 44.139 42.059 0.382 0.000 1.231 184 L HN 0.497 nan 8.230 nan 0.000 0.423 185 V N 3.245 123.267 119.914 0.179 0.000 2.735 185 V HA 0.583 4.703 4.120 0.000 0.000 0.310 185 V C -0.394 175.787 176.094 0.146 0.000 1.061 185 V CA -0.627 61.751 62.300 0.129 0.000 0.913 185 V CB 2.243 34.096 31.823 0.050 0.000 1.005 185 V HN 0.819 nan 8.190 nan 0.000 0.428 186 S N 3.792 119.519 115.700 0.046 0.000 2.489 186 S HA 0.700 5.170 4.470 0.000 0.000 0.291 186 S C -0.109 174.378 174.600 -0.187 0.000 1.151 186 S CA -0.614 57.483 58.200 -0.172 0.000 1.082 186 S CB 0.579 63.693 63.200 -0.142 0.000 1.019 186 S HN 0.455 nan 8.310 nan 0.000 0.492 187 I N 2.571 122.968 120.570 -0.288 0.000 5.332 187 I HA 0.703 4.873 4.170 0.000 0.000 0.185 187 I C 1.222 177.214 176.117 -0.208 0.000 0.648 187 I CA 0.020 61.207 61.300 -0.189 0.000 2.628 187 I CB -1.179 36.737 38.000 -0.139 0.000 1.382 187 I HN 0.916 nan 8.210 nan 0.000 0.502 188 G N 0.906 109.604 108.800 -0.171 0.000 2.721 188 G HA2 0.113 4.073 3.960 0.000 0.000 0.686 188 G HA3 0.113 4.073 3.960 0.000 0.000 0.686 188 G C -0.505 174.341 174.900 -0.090 0.000 1.236 188 G CA 0.095 45.109 45.100 -0.144 0.000 0.786 188 G HN 0.907 nan 8.290 nan 0.000 0.616 197 D N 1.127 121.527 120.400 -0.001 0.000 2.340 197 D HA 0.014 4.654 4.640 0.000 0.000 0.220 197 D C 0.019 176.316 176.300 -0.004 0.000 1.039 197 D CA 0.330 54.330 54.000 -0.000 0.000 0.866 197 D CB 0.235 41.034 40.800 -0.001 0.000 0.913 197 D HN 0.016 nan 8.370 nan 0.000 0.523 198 Q N 0.583 120.377 119.800 -0.010 0.000 2.308 198 Q HA 0.098 4.438 4.340 0.000 0.000 0.313 198 Q C -0.497 175.489 176.000 -0.023 0.000 1.075 198 Q CA 0.034 55.824 55.803 -0.022 0.000 0.995 198 Q CB 0.557 29.276 28.738 -0.031 0.000 1.107 198 Q HN 0.074 nan 8.270 nan 0.000 0.380 199 A N 5.410 128.214 122.820 -0.028 0.000 2.544 199 A HA 0.096 4.416 4.320 0.000 0.000 0.301 199 A C 0.585 178.128 177.584 -0.069 0.000 1.368 199 A CA -0.403 51.620 52.037 -0.023 0.000 1.045 199 A CB 0.066 19.058 19.000 -0.014 0.000 1.129 199 A HN 0.894 nan 8.150 nan 0.000 0.540 200 E N 1.697 121.852 120.200 -0.076 0.000 2.047 200 E HA -0.057 4.293 4.350 0.000 0.000 0.191 200 E C -0.625 175.641 176.600 -0.557 0.000 0.987 200 E CA 1.221 57.446 56.400 -0.292 0.000 0.799 200 E CB -0.009 29.576 29.700 -0.191 0.000 0.752 200 E HN 0.719 nan 8.360 nan 0.000 0.449 201 F N 0.415 120.370 119.950 0.009 0.000 2.518 201 F HA 0.368 4.895 4.527 0.000 0.000 0.323 201 F C 0.127 175.934 175.800 0.012 0.000 1.129 201 F CA -0.687 57.322 58.000 0.016 0.000 0.920 201 F CB 1.462 40.478 39.000 0.026 0.000 1.160 201 F HN -0.245 nan 8.300 nan 0.000 0.440 202 L N 2.599 123.919 121.223 0.161 0.000 2.360 202 L HA 0.613 4.954 4.340 0.000 0.000 0.271 202 L C -0.590 176.350 176.870 0.117 0.000 1.057 202 L CA -0.794 54.105 54.840 0.099 0.000 0.803 202 L CB 1.789 43.872 42.059 0.040 0.000 1.207 202 L HN 0.700 nan 8.230 nan 0.000 0.445 203 C N 2.647 121.986 119.300 0.065 0.000 2.620 203 C HA 0.498 4.958 4.460 0.000 0.000 0.356 203 C C -0.284 174.691 174.990 -0.026 0.000 1.082 203 C CA -0.474 58.570 59.018 0.044 0.000 1.293 203 C CB 0.672 28.473 27.740 0.100 0.000 1.836 203 C HN 0.526 nan 8.230 nan 0.000 0.453 204 V N 6.083 125.942 119.914 -0.093 0.000 2.583 204 V HA 0.614 4.734 4.120 0.000 0.000 0.287 204 V C 0.248 176.283 176.094 -0.098 0.000 1.051 204 V CA 0.080 62.328 62.300 -0.087 0.000 1.010 204 V CB 1.491 33.244 31.823 -0.116 0.000 0.988 204 V HN 0.747 nan 8.190 nan 0.000 0.478 205 V N 4.134 124.075 119.914 0.046 0.000 2.971 205 V HA 0.816 4.936 4.120 0.000 0.000 0.309 205 V C -0.289 176.048 176.094 0.405 0.000 1.130 205 V CA 0.049 62.437 62.300 0.147 0.000 0.964 205 V CB 2.891 34.761 31.823 0.078 0.000 1.029 205 V HN 1.083 nan 8.190 nan 0.000 0.427 206 S N 4.651 120.651 115.700 0.500 0.000 2.704 206 S HA 0.913 5.383 4.470 0.000 0.000 0.296 206 S C -1.037 173.682 174.600 0.199 0.000 1.138 206 S CA -0.730 57.734 58.200 0.440 0.000 0.875 206 S CB 2.432 65.852 63.200 0.366 0.000 1.151 206 S HN 0.861 nan 8.310 nan 0.000 0.500 207 K N -0.204 120.056 120.400 -0.233 0.000 2.556 207 K HA 0.449 4.769 4.320 0.000 0.000 0.274 207 K C -1.598 174.715 176.600 -0.477 0.000 0.966 207 K CA -0.423 55.516 56.287 -0.581 0.000 0.865 207 K CB 2.103 33.769 32.500 -1.390 0.000 1.444 207 K HN 0.773 nan 8.250 nan 0.000 0.433 208 E N 2.245 122.156 120.200 -0.482 0.000 2.242 208 E HA 0.364 4.714 4.350 0.000 0.000 0.275 208 E C -0.849 175.343 176.600 -0.681 0.000 1.002 208 E CA -0.726 55.291 56.400 -0.639 0.000 0.841 208 E CB 1.192 30.560 29.700 -0.554 0.000 1.109 208 E HN 0.356 nan 8.360 nan 0.000 0.394 209 L N 2.906 123.697 121.223 -0.720 0.000 2.322 209 L HA 0.373 4.713 4.340 0.000 0.000 0.281 209 L C -0.715 175.789 176.870 -0.610 0.000 1.014 209 L CA -0.650 53.870 54.840 -0.534 0.000 0.815 209 L CB 1.118 42.978 42.059 -0.331 0.000 1.247 209 L HN 0.536 nan 8.230 nan 0.000 0.421 210 H N 2.755 121.743 119.070 -0.137 0.000 2.632 210 H HA 0.490 5.046 4.556 0.000 0.000 0.258 210 H C -0.699 174.584 175.328 -0.075 0.000 1.278 210 H CA -0.276 55.711 56.048 -0.103 0.000 1.352 210 H CB 0.632 30.338 29.762 -0.094 0.000 1.418 210 H HN 0.550 nan 8.280 nan 0.000 0.513 211 N N 0.000 118.702 118.700 0.004 0.000 1.763 211 N HA 0.000 4.740 4.740 0.000 0.000 0.220 211 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 211 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667