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 2g4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.013 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 0.332 120.540 120.200 0.014 0.000 4.246 2 E HA 0.050 4.401 4.350 0.002 0.000 0.343 2 E C -1.447 175.164 176.600 0.018 0.000 1.118 2 E CA -0.026 56.384 56.400 0.016 0.000 0.877 2 E CB -0.337 29.373 29.700 0.016 0.000 1.099 2 E HN 0.672 nan 8.360 nan 0.000 0.574 3 T N 1.111 115.675 114.554 0.017 0.000 2.860 3 T HA 0.552 4.903 4.350 0.002 0.000 0.299 3 T C 1.484 176.195 174.700 0.018 0.000 1.045 3 T CA 0.103 62.212 62.100 0.015 0.000 1.071 3 T CB 1.482 70.357 68.868 0.011 0.000 0.985 3 T HN 0.713 nan 8.240 nan 0.000 0.537 4 A N 1.627 124.450 122.820 0.005 0.000 1.940 4 A HA 0.104 4.425 4.320 0.002 0.000 0.219 4 A C 2.635 180.223 177.584 0.007 0.000 1.176 4 A CA 1.932 53.963 52.037 -0.010 0.000 0.631 4 A CB -1.509 17.459 19.000 -0.053 0.000 0.814 4 A HN 1.257 nan 8.150 nan 0.000 0.446 5 A N -0.367 122.453 122.820 0.000 0.000 1.930 5 A HA 0.241 4.562 4.320 0.002 0.000 0.217 5 A C 2.486 180.130 177.584 0.100 0.000 1.175 5 A CA 1.831 53.883 52.037 0.024 0.000 0.627 5 A CB -0.920 18.074 19.000 -0.010 0.000 0.815 5 A HN 1.022 nan 8.150 nan 0.000 0.443 6 A N 0.063 122.922 122.820 0.064 0.000 1.902 6 A HA -0.170 4.152 4.320 0.002 0.000 0.217 6 A C 2.132 179.756 177.584 0.067 0.000 1.181 6 A CA 2.026 54.100 52.037 0.062 0.000 0.623 6 A CB -0.449 18.572 19.000 0.035 0.000 0.818 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.473 118.966 120.400 0.065 0.000 2.057 7 K HA -0.154 4.168 4.320 0.002 0.000 0.206 7 K C 1.811 178.447 176.600 0.060 0.000 1.050 7 K CA 1.557 57.872 56.287 0.046 0.000 0.935 7 K CB -0.376 32.154 32.500 0.050 0.000 0.715 7 K HN 0.360 nan 8.250 nan 0.000 0.439 8 F N 2.350 122.311 119.950 0.018 0.000 2.120 8 F HA -0.224 4.304 4.527 0.001 0.000 0.300 8 F C 1.807 177.655 175.800 0.080 0.000 1.095 8 F CA 1.928 59.984 58.000 0.093 0.000 1.249 8 F CB -0.023 39.009 39.000 0.055 0.000 0.995 8 F HN 0.178 nan 8.300 nan 0.000 0.480 9 E N -0.249 120.037 120.200 0.144 0.000 2.072 9 E HA -0.249 4.102 4.350 0.002 0.000 0.191 9 E C 2.347 178.920 176.600 -0.044 0.000 0.985 9 E CA 1.134 57.572 56.400 0.062 0.000 0.801 9 E CB -0.263 29.506 29.700 0.114 0.000 0.750 9 E HN 0.403 nan 8.360 nan 0.000 0.452 10 R N 0.928 121.402 120.500 -0.044 0.000 2.075 10 R HA -0.147 4.194 4.340 0.002 0.000 0.232 10 R C 2.097 178.328 176.300 -0.115 0.000 1.126 10 R CA 1.501 57.569 56.100 -0.053 0.000 0.963 10 R CB 0.093 30.368 30.300 -0.042 0.000 0.858 10 R HN 0.169 nan 8.270 nan 0.000 0.435 11 Q N -1.593 118.029 119.800 -0.297 0.000 2.331 11 Q HA -0.056 4.285 4.340 0.002 0.000 0.203 11 Q C 0.757 176.092 176.000 -1.109 0.000 0.944 11 Q CA 0.736 56.154 55.803 -0.640 0.000 0.892 11 Q CB 0.537 28.786 28.738 -0.815 0.000 0.983 11 Q HN 0.554 nan 8.270 nan 0.000 0.482 12 H N -2.165 116.589 119.070 -0.528 0.000 3.622 12 H HA 0.249 4.806 4.556 0.002 0.000 0.259 12 H C -0.002 175.110 175.328 -0.361 0.000 1.145 12 H CA 0.009 55.635 56.048 -0.703 0.000 1.178 12 H CB 0.962 30.073 29.762 -1.085 0.000 1.542 12 H HN 0.072 nan 8.280 nan 0.000 0.586 13 M N 1.389 120.944 119.600 -0.075 0.000 2.238 13 M HA 0.232 4.714 4.480 0.002 0.000 0.350 13 M C -0.560 175.794 176.300 0.090 0.000 1.138 13 M CA -0.257 55.059 55.300 0.028 0.000 1.040 13 M CB 1.702 34.334 32.600 0.054 0.000 1.639 13 M HN -0.029 nan 8.290 nan 0.000 0.451 14 D N 1.160 121.592 120.400 0.054 0.000 2.468 14 D HA 0.302 4.943 4.640 0.002 0.000 0.272 14 D C 0.071 176.459 176.300 0.148 0.000 1.221 14 D CA -0.045 53.999 54.000 0.073 0.000 0.860 14 D CB 0.772 41.619 40.800 0.079 0.000 1.190 14 D HN 0.421 nan 8.370 nan 0.000 0.509 15 S N -0.117 115.648 115.700 0.109 0.000 2.555 15 S HA -0.053 4.418 4.470 0.002 0.000 0.230 15 S C 1.796 176.463 174.600 0.112 0.000 0.978 15 S CA 0.276 58.544 58.200 0.115 0.000 0.934 15 S CB 0.221 63.469 63.200 0.079 0.000 0.766 15 S HN 0.344 nan 8.310 nan 0.000 0.533 16 S N 1.183 116.950 115.700 0.112 0.000 2.414 16 S HA 0.010 4.482 4.470 0.002 0.000 0.227 16 S C 1.278 175.906 174.600 0.046 0.000 1.022 16 S CA 0.781 59.023 58.200 0.070 0.000 0.958 16 S CB 0.041 63.272 63.200 0.052 0.000 0.797 16 S HN 0.792 nan 8.310 nan 0.000 0.493 17 T N -0.523 114.058 114.554 0.045 0.000 2.952 17 T HA 0.471 4.823 4.350 0.002 0.000 0.286 17 T C 1.184 175.800 174.700 -0.139 0.000 1.024 17 T CA -0.139 61.915 62.100 -0.076 0.000 1.029 17 T CB 1.656 70.416 68.868 -0.180 0.000 1.094 17 T HN 0.073 nan 8.240 nan 0.000 0.515 18 S N 0.125 115.727 115.700 -0.163 0.000 2.414 18 S HA 0.395 4.867 4.470 0.002 0.000 0.227 18 S C 0.810 175.243 174.600 -0.280 0.000 1.022 18 S CA 0.083 58.203 58.200 -0.134 0.000 0.958 18 S CB -0.394 62.753 63.200 -0.087 0.000 0.797 18 S HN 1.502 nan 8.310 nan 0.000 0.493 19 A N 0.370 122.927 122.820 -0.439 0.000 2.480 19 A HA 0.752 5.073 4.320 0.002 0.000 0.289 19 A C -0.299 176.950 177.584 -0.558 0.000 1.044 19 A CA -0.342 51.398 52.037 -0.495 0.000 0.761 19 A CB 0.663 19.523 19.000 -0.233 0.000 1.289 19 A HN 1.020 nan 8.150 nan 0.000 0.401 20 A N 2.355 124.713 122.820 -0.769 0.000 2.524 20 A HA 0.463 4.784 4.320 0.002 0.000 0.271 20 A C 1.058 178.410 177.584 -0.386 0.000 1.097 20 A CA 1.108 52.666 52.037 -0.799 0.000 0.791 20 A CB -0.452 17.793 19.000 -1.259 0.000 1.028 20 A HN 1.504 nan 8.150 nan 0.000 0.518 21 S N 2.665 118.222 115.700 -0.239 0.000 2.618 21 S HA 0.345 4.816 4.470 0.002 0.000 0.254 21 S C 1.302 175.855 174.600 -0.078 0.000 1.284 21 S CA 0.123 58.246 58.200 -0.128 0.000 0.975 21 S CB -0.078 63.076 63.200 -0.077 0.000 1.022 21 S HN 1.341 nan 8.310 nan 0.000 0.571 22 S N 1.060 116.740 115.700 -0.033 0.000 4.194 22 S HA -0.163 4.309 4.470 0.002 0.000 0.303 22 S C 1.504 176.126 174.600 0.035 0.000 1.744 22 S CA 0.671 58.872 58.200 0.001 0.000 1.489 22 S CB -0.915 62.289 63.200 0.007 0.000 0.428 22 S HN 1.016 nan 8.310 nan 0.000 0.269 23 S N 1.217 116.942 115.700 0.042 0.000 2.481 23 S HA -0.129 4.342 4.470 0.002 0.000 0.231 23 S C 1.331 175.982 174.600 0.086 0.000 0.996 23 S CA 0.746 58.983 58.200 0.062 0.000 0.942 23 S CB -0.741 62.486 63.200 0.044 0.000 0.768 23 S HN 0.821 nan 8.310 nan 0.000 0.520 24 N N 1.157 119.905 118.700 0.081 0.000 2.457 24 N HA -0.122 4.620 4.740 0.002 0.000 0.180 24 N C 1.290 176.855 175.510 0.091 0.000 1.050 24 N CA 0.797 53.891 53.050 0.072 0.000 0.906 24 N CB -1.015 37.496 38.487 0.040 0.000 0.968 24 N HN 0.587 nan 8.380 nan 0.000 0.445 25 Y N 1.076 121.364 120.300 -0.019 0.000 2.097 25 Y HA -0.227 4.325 4.550 0.002 0.000 0.282 25 Y C 2.193 178.047 175.900 -0.076 0.000 1.152 25 Y CA 1.807 59.874 58.100 -0.055 0.000 1.136 25 Y CB -0.570 37.861 38.460 -0.047 0.000 0.975 25 Y HN 0.139 nan 8.280 nan 0.000 0.498 26 c N 0.900 119.574 118.600 0.123 0.000 2.436 26 c HA -0.200 4.372 4.570 0.002 0.000 0.277 26 c C 2.500 176.527 174.090 -0.105 0.000 1.241 26 c CA 1.288 57.601 56.329 -0.027 0.000 1.721 26 c CB -1.444 41.144 42.510 0.131 0.000 2.043 26 c HN 0.646 nan 8.230 nan 0.000 0.472 27 N N 0.874 119.615 118.700 0.068 0.000 2.060 27 N HA -0.197 4.544 4.740 0.002 0.000 0.195 27 N C 1.728 177.217 175.510 -0.035 0.000 1.028 27 N CA 1.666 54.777 53.050 0.102 0.000 0.861 27 N CB -0.611 37.934 38.487 0.097 0.000 1.029 27 N HN 0.673 nan 8.380 nan 0.000 0.428 28 Q N -0.713 119.019 119.800 -0.114 0.000 2.046 28 Q HA 0.047 4.389 4.340 0.002 0.000 0.200 28 Q C 1.972 177.808 176.000 -0.273 0.000 0.975 28 Q CA 0.925 56.625 55.803 -0.170 0.000 0.836 28 Q CB -0.029 28.605 28.738 -0.173 0.000 0.896 28 Q HN 0.289 nan 8.270 nan 0.000 0.428 29 M N -0.217 119.099 119.600 -0.474 0.000 2.156 29 M HA -0.065 4.417 4.480 0.002 0.000 0.264 29 M C 2.073 178.156 176.300 -0.362 0.000 1.067 29 M CA 1.262 56.185 55.300 -0.628 0.000 1.131 29 M CB -0.567 31.262 32.600 -1.285 0.000 1.368 29 M HN 0.306 nan 8.290 nan 0.000 0.416 30 M N -0.284 119.149 119.600 -0.279 0.000 2.149 30 M HA -0.202 4.279 4.480 0.002 0.000 0.261 30 M C 2.048 178.288 176.300 -0.099 0.000 1.064 30 M CA 1.498 56.687 55.300 -0.185 0.000 1.102 30 M CB -1.244 31.060 32.600 -0.494 0.000 1.369 30 M HN 0.268 nan 8.290 nan 0.000 0.408 31 K N -0.072 120.272 120.400 -0.094 0.000 1.991 31 K HA -0.073 4.248 4.320 0.002 0.000 0.207 31 K C 2.172 178.729 176.600 -0.072 0.000 1.045 31 K CA 1.534 57.788 56.287 -0.054 0.000 0.937 31 K CB 0.106 32.579 32.500 -0.044 0.000 0.720 31 K HN 0.136 nan 8.250 nan 0.000 0.438 32 S N 0.804 116.435 115.700 -0.114 0.000 2.374 32 S HA -0.108 4.363 4.470 0.002 0.000 0.227 32 S C 1.562 176.110 174.600 -0.087 0.000 1.037 32 S CA 1.202 59.336 58.200 -0.110 0.000 1.024 32 S CB -0.147 62.958 63.200 -0.159 0.000 0.861 32 S HN 0.260 nan 8.310 nan 0.000 0.456 33 R N 1.450 121.897 120.500 -0.089 0.000 2.320 33 R HA 0.237 4.578 4.340 0.002 0.000 0.211 33 R C 0.190 176.471 176.300 -0.032 0.000 0.931 33 R CA -0.104 55.967 56.100 -0.048 0.000 1.071 33 R CB -1.027 29.276 30.300 0.005 0.000 1.025 33 R HN 0.411 nan 8.270 nan 0.000 0.495 34 N N 0.588 119.271 118.700 -0.027 0.000 2.776 34 N HA -0.178 4.563 4.740 0.002 0.000 0.250 34 N C 0.332 175.843 175.510 0.002 0.000 1.112 34 N CA 0.546 53.591 53.050 -0.008 0.000 0.733 34 N CB -1.185 37.298 38.487 -0.006 0.000 1.097 34 N HN 0.276 nan 8.380 nan 0.000 0.558 35 L N -0.091 121.129 121.223 -0.005 0.000 2.591 35 L HA 0.053 4.394 4.340 0.002 0.000 0.228 35 L C 1.768 178.680 176.870 0.069 0.000 1.133 35 L CA 1.344 56.185 54.840 0.001 0.000 0.880 35 L CB -0.098 41.930 42.059 -0.050 0.000 1.033 35 L HN 0.237 nan 8.230 nan 0.000 0.450 36 T N -5.656 108.956 114.554 0.097 0.000 3.296 36 T HA 0.183 4.534 4.350 0.002 0.000 0.285 36 T C 1.197 176.028 174.700 0.220 0.000 1.014 36 T CA -0.407 61.802 62.100 0.182 0.000 0.920 36 T CB 0.493 69.468 68.868 0.177 0.000 1.143 36 T HN -0.156 nan 8.240 nan 0.000 0.522 37 K N 1.477 121.979 120.400 0.169 0.000 2.128 37 K HA 0.199 4.520 4.320 0.002 0.000 0.202 37 K C 1.474 178.228 176.600 0.256 0.000 1.050 37 K CA 0.859 57.248 56.287 0.171 0.000 0.966 37 K CB -0.134 32.417 32.500 0.085 0.000 0.759 37 K HN 0.247 nan 8.250 nan 0.000 0.454 38 D N 0.118 120.610 120.400 0.154 0.000 2.154 38 D HA -0.002 4.639 4.640 0.002 0.000 0.211 38 D C 0.695 176.889 176.300 -0.178 0.000 0.977 38 D CA 1.038 55.059 54.000 0.035 0.000 0.869 38 D CB 0.238 41.030 40.800 -0.013 0.000 1.022 38 D HN 0.255 nan 8.370 nan 0.000 0.461 39 R N -1.272 119.167 120.500 -0.102 0.000 2.885 39 R HA 0.600 4.942 4.340 0.002 0.000 0.260 39 R C -1.078 175.316 176.300 0.157 0.000 1.107 39 R CA -0.761 55.208 56.100 -0.218 0.000 0.978 39 R CB 0.736 30.922 30.300 -0.190 0.000 1.227 39 R HN -0.116 nan 8.270 nan 0.000 0.473 40 c N 1.944 120.660 118.600 0.193 0.000 2.383 40 c HA 0.218 4.789 4.570 0.002 0.000 0.350 40 c C 0.404 174.602 174.090 0.181 0.000 1.173 40 c CA -0.312 56.156 56.329 0.231 0.000 1.645 40 c CB -0.987 41.612 42.510 0.149 0.000 2.221 40 c HN 0.702 nan 8.230 nan 0.000 0.528 41 K N 6.298 126.820 120.400 0.203 0.000 2.453 41 K HA 0.008 4.329 4.320 0.002 0.000 0.280 41 K C -1.064 175.678 176.600 0.237 0.000 1.045 41 K CA -0.512 55.867 56.287 0.152 0.000 1.059 41 K CB 0.782 33.334 32.500 0.086 0.000 0.901 41 K HN 0.427 nan 8.250 nan 0.000 0.475 42 P HA -0.035 nan 4.420 nan 0.000 0.227 42 P C -0.404 177.013 177.300 0.196 0.000 1.161 42 P CA 0.410 63.602 63.100 0.154 0.000 0.788 42 P CB 0.424 32.168 31.700 0.072 0.000 0.822 43 V N 0.117 120.121 119.914 0.149 0.000 2.733 43 V HA 0.483 4.604 4.120 0.002 0.000 0.306 43 V C -0.935 175.186 176.094 0.044 0.000 1.084 43 V CA -0.570 61.798 62.300 0.113 0.000 0.905 43 V CB 1.880 33.755 31.823 0.086 0.000 1.010 43 V HN 0.016 nan 8.190 nan 0.000 0.424 44 N N 1.272 119.955 118.700 -0.029 0.000 2.431 44 N HA 0.574 5.316 4.740 0.002 0.000 0.275 44 N C -1.279 174.044 175.510 -0.311 0.000 1.091 44 N CA -0.256 52.687 53.050 -0.179 0.000 0.922 44 N CB 2.394 40.685 38.487 -0.328 0.000 1.666 44 N HN 0.615 nan 8.380 nan 0.000 0.484 45 T N 2.700 116.977 114.554 -0.462 0.000 2.797 45 T HA 0.509 4.860 4.350 0.002 0.000 0.279 45 T C -0.986 173.246 174.700 -0.781 0.000 0.991 45 T CA -0.152 61.585 62.100 -0.604 0.000 0.979 45 T CB 0.136 68.440 68.868 -0.940 0.000 0.943 45 T HN 0.248 nan 8.240 nan 0.000 0.444 46 F N 1.833 121.617 119.950 -0.276 0.000 2.421 46 F HA 0.572 5.100 4.527 0.002 0.000 0.337 46 F C 0.133 175.672 175.800 -0.434 0.000 1.105 46 F CA -1.007 56.809 58.000 -0.307 0.000 1.049 46 F CB 1.308 40.201 39.000 -0.178 0.000 1.139 46 F HN 0.163 nan 8.300 nan 0.000 0.479 47 V N 3.311 123.097 119.914 -0.214 0.000 2.417 47 V HA 0.250 4.371 4.120 0.002 0.000 0.291 47 V C -0.249 175.711 176.094 -0.224 0.000 1.024 47 V CA -0.857 61.341 62.300 -0.170 0.000 0.861 47 V CB 1.093 32.936 31.823 0.034 0.000 0.985 47 V HN 0.643 nan 8.190 nan 0.000 0.436 48 H N 4.307 123.423 119.070 0.077 0.000 2.508 48 H HA 0.520 5.078 4.556 0.002 0.000 0.224 48 H C -0.257 175.100 175.328 0.050 0.000 1.723 48 H CA -0.202 55.877 56.048 0.052 0.000 1.251 48 H CB 0.432 30.200 29.762 0.011 0.000 1.627 48 H HN 0.655 nan 8.280 nan 0.000 0.543 49 E N 0.642 120.916 120.200 0.124 0.000 2.456 49 E HA 0.198 4.550 4.350 0.002 0.000 0.276 49 E C -0.094 176.561 176.600 0.091 0.000 0.981 49 E CA -0.846 55.615 56.400 0.103 0.000 0.814 49 E CB 1.733 31.489 29.700 0.093 0.000 1.382 49 E HN 0.374 nan 8.360 nan 0.000 0.459 50 S N 0.208 115.954 115.700 0.076 0.000 2.568 50 S HA -0.007 4.465 4.470 0.002 0.000 0.282 50 S C 1.252 175.899 174.600 0.077 0.000 1.338 50 S CA -0.510 57.731 58.200 0.069 0.000 1.045 50 S CB 0.512 63.745 63.200 0.054 0.000 0.873 50 S HN 0.527 nan 8.310 nan 0.000 0.516 51 L N 2.969 124.237 121.223 0.074 0.000 1.997 51 L HA -0.091 4.250 4.340 0.002 0.000 0.216 51 L C 2.700 179.607 176.870 0.061 0.000 1.074 51 L CA 2.616 57.504 54.840 0.080 0.000 0.763 51 L CB -1.782 40.317 42.059 0.067 0.000 0.890 51 L HN 0.988 nan 8.230 nan 0.000 0.434 52 A N -1.223 121.624 122.820 0.046 0.000 1.940 52 A HA -0.235 4.086 4.320 0.002 0.000 0.219 52 A C 1.990 179.596 177.584 0.037 0.000 1.176 52 A CA 1.896 53.953 52.037 0.034 0.000 0.631 52 A CB -0.812 18.206 19.000 0.029 0.000 0.814 52 A HN 0.541 nan 8.150 nan 0.000 0.446 53 D N -0.423 120.007 120.400 0.050 0.000 2.097 53 D HA -0.094 4.547 4.640 0.002 0.000 0.195 53 D C 2.031 178.364 176.300 0.055 0.000 0.989 53 D CA 1.452 55.485 54.000 0.054 0.000 0.827 53 D CB -0.315 40.522 40.800 0.062 0.000 0.966 53 D HN 0.220 nan 8.370 nan 0.000 0.456 54 V N 0.693 120.650 119.914 0.072 0.000 2.453 54 V HA -0.206 3.915 4.120 0.002 0.000 0.247 54 V C 2.339 178.438 176.094 0.008 0.000 1.048 54 V CA 1.408 63.757 62.300 0.081 0.000 1.049 54 V CB -0.507 31.418 31.823 0.170 0.000 0.672 54 V HN 0.212 nan 8.190 nan 0.000 0.457 55 Q N 0.168 119.965 119.800 -0.005 0.000 2.170 55 Q HA -0.132 4.209 4.340 0.002 0.000 0.203 55 Q C 2.372 178.329 176.000 -0.071 0.000 0.976 55 Q CA 1.578 57.343 55.803 -0.064 0.000 0.858 55 Q CB -0.409 28.307 28.738 -0.036 0.000 0.907 55 Q HN 0.663 nan 8.270 nan 0.000 0.433 56 A N 0.465 123.268 122.820 -0.028 0.000 2.125 56 A HA -0.102 4.219 4.320 0.002 0.000 0.219 56 A C 2.212 179.772 177.584 -0.040 0.000 1.156 56 A CA 0.913 52.939 52.037 -0.018 0.000 0.671 56 A CB -0.386 18.627 19.000 0.022 0.000 0.794 56 A HN 0.206 nan 8.150 nan 0.000 0.459 57 V N -0.876 119.005 119.914 -0.056 0.000 2.626 57 V HA -0.268 3.853 4.120 0.002 0.000 0.252 57 V C 2.292 178.291 176.094 -0.158 0.000 1.067 57 V CA 1.673 63.931 62.300 -0.070 0.000 1.081 57 V CB -1.059 30.740 31.823 -0.040 0.000 0.686 57 V HN 0.725 nan 8.190 nan 0.000 0.468 58 c N 0.844 119.284 118.600 -0.267 0.000 2.443 58 c HA -0.054 4.517 4.570 0.002 0.000 0.290 58 c C 2.437 176.162 174.090 -0.608 0.000 1.476 58 c CA 1.086 57.074 56.329 -0.569 0.000 1.772 58 c CB -1.681 40.534 42.510 -0.491 0.000 1.714 58 c HN 0.717 nan 8.230 nan 0.000 0.562 59 S N -1.394 114.149 115.700 -0.261 0.000 2.602 59 S HA 0.227 4.699 4.470 0.002 0.000 0.240 59 S C 0.335 174.946 174.600 0.019 0.000 0.992 59 S CA -0.424 57.710 58.200 -0.111 0.000 0.971 59 S CB -0.006 63.178 63.200 -0.027 0.000 0.855 59 S HN 0.714 nan 8.310 nan 0.000 0.481 60 Q N 1.353 121.141 119.800 -0.019 0.000 3.042 60 Q HA 0.391 4.732 4.340 0.002 0.000 0.201 60 Q C -0.373 175.558 176.000 -0.115 0.000 1.156 60 Q CA -0.851 54.867 55.803 -0.142 0.000 0.440 60 Q CB 0.308 28.795 28.738 -0.419 0.000 5.406 60 Q HN 0.285 nan 8.270 nan 0.000 0.316 61 K N 2.251 122.382 120.400 -0.449 0.000 2.316 61 K HA 0.062 4.384 4.320 0.002 0.000 0.289 61 K C -0.562 176.002 176.600 -0.059 0.000 1.070 61 K CA 0.052 56.249 56.287 -0.149 0.000 0.928 61 K CB 0.177 32.557 32.500 -0.200 0.000 1.039 61 K HN 0.407 nan 8.250 nan 0.000 0.480 62 N N 3.672 122.359 118.700 -0.023 0.000 2.497 62 N HA 0.082 4.824 4.740 0.002 0.000 0.268 62 N C -0.712 174.654 175.510 -0.239 0.000 1.171 62 N CA -0.318 52.568 53.050 -0.273 0.000 0.948 62 N CB 0.706 39.115 38.487 -0.130 0.000 1.069 62 N HN 0.376 nan 8.380 nan 0.000 0.460 63 V N 0.191 119.909 119.914 -0.327 0.000 3.159 63 V HA 0.777 4.899 4.120 0.002 0.000 0.308 63 V C -0.230 175.741 176.094 -0.205 0.000 1.190 63 V CA -1.223 60.953 62.300 -0.206 0.000 1.037 63 V CB 0.977 32.701 31.823 -0.166 0.000 1.060 63 V HN 0.699 nan 8.190 nan 0.000 0.437 64 A N 0.896 123.633 122.820 -0.138 0.000 2.462 64 A HA 0.549 4.870 4.320 0.002 0.000 0.243 64 A C 0.460 177.973 177.584 -0.118 0.000 1.076 64 A CA -0.007 51.961 52.037 -0.115 0.000 0.773 64 A CB -0.192 18.760 19.000 -0.080 0.000 1.010 64 A HN 1.226 nan 8.150 nan 0.000 0.493 65 c N 1.550 120.085 118.600 -0.108 0.000 2.595 65 c HA 0.208 4.780 4.570 0.002 0.000 0.384 65 c C 1.999 176.046 174.090 -0.072 0.000 1.289 65 c CA -0.458 55.815 56.329 -0.093 0.000 2.372 65 c CB 0.356 42.821 42.510 -0.076 0.000 2.593 65 c HN 1.043 nan 8.230 nan 0.000 0.639 66 K N 1.556 121.915 120.400 -0.067 0.000 2.147 66 K HA -0.150 4.171 4.320 0.002 0.000 0.205 66 K C 1.441 178.014 176.600 -0.046 0.000 1.049 66 K CA 1.723 57.979 56.287 -0.051 0.000 0.936 66 K CB -0.136 32.338 32.500 -0.044 0.000 0.722 66 K HN 0.762 nan 8.250 nan 0.000 0.446 67 N N -0.402 118.267 118.700 -0.051 0.000 2.461 67 N HA -0.009 4.732 4.740 0.002 0.000 0.188 67 N C 0.956 176.443 175.510 -0.038 0.000 1.134 67 N CA 0.991 54.015 53.050 -0.045 0.000 0.878 67 N CB 0.511 38.966 38.487 -0.054 0.000 0.972 67 N HN 0.232 nan 8.380 nan 0.000 0.456 68 G N -1.272 107.503 108.800 -0.041 0.000 2.217 68 G HA2 -0.276 3.686 3.960 0.002 0.000 0.246 68 G HA3 -0.276 3.686 3.960 0.002 0.000 0.246 68 G C -0.064 174.815 174.900 -0.036 0.000 0.990 68 G CA 0.027 45.105 45.100 -0.037 0.000 0.627 68 G HN 0.391 nan 8.290 nan 0.000 0.522 69 Q N 0.335 120.114 119.800 -0.035 0.000 2.443 69 Q HA 0.441 4.782 4.340 0.002 0.000 0.232 69 Q C 1.647 177.620 176.000 -0.046 0.000 1.026 69 Q CA 1.020 56.808 55.803 -0.026 0.000 0.924 69 Q CB 0.756 29.486 28.738 -0.013 0.000 1.256 69 Q HN 0.587 nan 8.270 nan 0.000 0.519 70 T N -2.588 111.942 114.554 -0.039 0.000 3.105 70 T HA 0.040 4.391 4.350 0.002 0.000 0.253 70 T C 0.529 175.165 174.700 -0.107 0.000 1.047 70 T CA -0.250 61.807 62.100 -0.072 0.000 0.944 70 T CB -0.085 68.757 68.868 -0.044 0.000 1.016 70 T HN 0.510 nan 8.240 nan 0.000 0.544 71 N N 0.692 119.358 118.700 -0.057 0.000 2.451 71 N HA 0.176 4.918 4.740 0.002 0.000 0.264 71 N C -0.505 174.943 175.510 -0.102 0.000 1.167 71 N CA -0.478 52.588 53.050 0.027 0.000 0.898 71 N CB -0.792 37.808 38.487 0.188 0.000 1.176 71 N HN 0.281 nan 8.380 nan 0.000 0.507 72 c N 0.423 118.806 118.600 -0.362 0.000 2.399 72 c HA 0.599 5.170 4.570 0.002 0.000 0.348 72 c C -0.754 172.854 174.090 -0.803 0.000 1.183 72 c CA -0.443 55.668 56.329 -0.363 0.000 2.023 72 c CB -0.089 42.290 42.510 -0.219 0.000 2.361 72 c HN 0.437 nan 8.230 nan 0.000 0.521 73 Y N 0.734 120.963 120.300 -0.118 0.000 2.396 73 Y HA 0.451 5.002 4.550 0.002 0.000 0.332 73 Y C -0.055 175.744 175.900 -0.167 0.000 1.034 73 Y CA -0.397 57.624 58.100 -0.132 0.000 1.057 73 Y CB 1.052 39.440 38.460 -0.119 0.000 1.220 73 Y HN 0.624 nan 8.280 nan 0.000 0.440 74 Q N 2.287 122.034 119.800 -0.089 0.000 2.241 74 Q HA 0.511 4.853 4.340 0.002 0.000 0.254 74 Q C -0.410 175.493 176.000 -0.162 0.000 0.917 74 Q CA -0.808 54.928 55.803 -0.112 0.000 0.919 74 Q CB 1.209 29.871 28.738 -0.127 0.000 1.237 74 Q HN 0.799 nan 8.270 nan 0.000 0.434 75 S N 2.939 118.611 115.700 -0.046 0.000 2.549 75 S HA 0.057 4.529 4.470 0.002 0.000 0.283 75 S C 0.318 174.972 174.600 0.089 0.000 1.320 75 S CA -0.345 57.848 58.200 -0.012 0.000 1.058 75 S CB 0.351 63.604 63.200 0.088 0.000 0.882 75 S HN 0.670 nan 8.310 nan 0.000 0.498 76 Y N 2.061 122.462 120.300 0.168 0.000 2.293 76 Y HA 0.082 4.633 4.550 0.001 0.000 0.291 76 Y C 1.700 177.770 175.900 0.283 0.000 1.137 76 Y CA 0.536 58.742 58.100 0.177 0.000 1.202 76 Y CB -0.449 38.071 38.460 0.100 0.000 0.990 76 Y HN 0.560 nan 8.280 nan 0.000 0.537 77 S N -0.356 115.537 115.700 0.322 0.000 2.617 77 S HA 0.328 4.800 4.470 0.002 0.000 0.283 77 S C 0.304 174.822 174.600 -0.135 0.000 1.189 77 S CA -0.710 57.568 58.200 0.130 0.000 1.036 77 S CB 1.051 64.310 63.200 0.098 0.000 1.014 77 S HN 0.331 nan 8.310 nan 0.000 0.522 78 T N 0.453 114.795 114.554 -0.353 0.000 2.813 78 T HA 0.610 4.962 4.350 0.002 0.000 0.297 78 T C -0.184 174.435 174.700 -0.134 0.000 1.036 78 T CA -0.442 61.398 62.100 -0.433 0.000 1.044 78 T CB 0.113 68.773 68.868 -0.346 0.000 0.993 78 T HN 0.494 nan 8.240 nan 0.000 0.535 79 M N 1.319 120.879 119.600 -0.066 0.000 2.550 79 M HA 0.380 4.861 4.480 0.002 0.000 0.292 79 M C -0.032 176.294 176.300 0.044 0.000 1.221 79 M CA -0.891 54.420 55.300 0.018 0.000 0.873 79 M CB 2.674 35.311 32.600 0.062 0.000 1.727 79 M HN 0.743 nan 8.290 nan 0.000 0.459 80 S N 3.009 118.754 115.700 0.075 0.000 2.510 80 S HA 0.612 5.084 4.470 0.002 0.000 0.279 80 S C -0.628 174.085 174.600 0.189 0.000 1.284 80 S CA -0.504 57.767 58.200 0.118 0.000 1.059 80 S CB -0.186 63.093 63.200 0.132 0.000 0.901 80 S HN 0.552 nan 8.310 nan 0.000 0.491 81 I N 1.434 122.112 120.570 0.181 0.000 3.191 81 I HA 0.699 4.870 4.170 0.002 0.000 0.313 81 I C -1.107 175.101 176.117 0.152 0.000 1.193 81 I CA -0.874 60.495 61.300 0.115 0.000 0.968 81 I CB 2.399 40.431 38.000 0.053 0.000 1.262 81 I HN 0.354 nan 8.210 nan 0.000 0.456 82 T N 1.418 116.036 114.554 0.107 0.000 2.949 82 T HA 0.324 4.675 4.350 0.002 0.000 0.300 82 T C -1.167 173.607 174.700 0.124 0.000 0.988 82 T CA -0.454 61.733 62.100 0.144 0.000 0.993 82 T CB 1.065 70.052 68.868 0.199 0.000 0.984 82 T HN 0.500 nan 8.240 nan 0.000 0.442 83 D N 2.083 122.536 120.400 0.088 0.000 2.308 83 D HA 0.276 4.918 4.640 0.002 0.000 0.251 83 D C -0.250 176.127 176.300 0.128 0.000 1.127 83 D CA -0.105 53.936 54.000 0.069 0.000 0.876 83 D CB 1.143 41.983 40.800 0.066 0.000 1.176 83 D HN 0.499 nan 8.370 nan 0.000 0.446 84 c N 3.462 122.134 118.600 0.120 0.000 2.264 84 c HA 0.445 5.017 4.570 0.002 0.000 0.324 84 c C 0.605 174.836 174.090 0.235 0.000 1.267 84 c CA -0.868 55.561 56.329 0.166 0.000 1.618 84 c CB 0.302 42.834 42.510 0.036 0.000 2.278 84 c HN 0.416 nan 8.230 nan 0.000 0.499 85 R N 2.509 123.190 120.500 0.302 0.000 2.480 85 R HA 0.280 4.622 4.340 0.002 0.000 0.306 85 R C -0.295 176.130 176.300 0.208 0.000 0.958 85 R CA -0.264 55.987 56.100 0.252 0.000 0.861 85 R CB 1.168 31.549 30.300 0.134 0.000 1.171 85 R HN 0.900 nan 8.270 nan 0.000 0.445 86 E N 2.245 122.490 120.200 0.075 0.000 2.414 86 E HA -0.010 4.341 4.350 0.002 0.000 0.263 86 E C -0.192 176.314 176.600 -0.158 0.000 1.000 86 E CA 0.172 56.385 56.400 -0.311 0.000 0.914 86 E CB 0.814 30.333 29.700 -0.302 0.000 0.948 86 E HN 0.645 nan 8.360 nan 0.000 0.444 87 T N 0.664 115.106 114.554 -0.187 0.000 2.754 87 T HA 0.252 4.603 4.350 0.002 0.000 0.286 87 T C 1.210 175.866 174.700 -0.074 0.000 0.997 87 T CA -0.312 61.736 62.100 -0.087 0.000 0.982 87 T CB 1.390 70.217 68.868 -0.070 0.000 1.027 87 T HN 0.490 nan 8.240 nan 0.000 0.529 88 G N -0.160 108.616 108.800 -0.041 0.000 2.511 88 G HA2 -0.040 3.922 3.960 0.002 0.000 0.217 88 G HA3 -0.040 3.922 3.960 0.002 0.000 0.217 88 G C 1.545 176.426 174.900 -0.031 0.000 1.133 88 G CA 0.495 45.577 45.100 -0.031 0.000 0.792 88 G HN 0.849 nan 8.290 nan 0.000 0.539 89 S N -0.175 115.504 115.700 -0.034 0.000 2.528 89 S HA 0.177 4.649 4.470 0.002 0.000 0.219 89 S C 1.324 175.902 174.600 -0.037 0.000 0.985 89 S CA 0.301 58.484 58.200 -0.028 0.000 0.914 89 S CB 0.044 63.231 63.200 -0.022 0.000 0.776 89 S HN 0.191 nan 8.310 nan 0.000 0.526 90 S N 2.802 118.464 115.700 -0.063 0.000 2.555 90 S HA 0.139 4.611 4.470 0.002 0.000 0.293 90 S C -0.504 174.073 174.600 -0.038 0.000 1.248 90 S CA -0.136 58.016 58.200 -0.080 0.000 1.096 90 S CB -0.221 62.880 63.200 -0.165 0.000 0.881 90 S HN 0.167 nan 8.310 nan 0.000 0.498 91 K N 4.741 125.131 120.400 -0.016 0.000 2.274 91 K HA 0.180 4.501 4.320 0.002 0.000 0.262 91 K C -0.570 176.060 176.600 0.050 0.000 0.961 91 K CA -0.653 55.649 56.287 0.025 0.000 0.833 91 K CB 1.104 33.616 32.500 0.019 0.000 1.102 91 K HN 0.760 nan 8.250 nan 0.000 0.436 92 Y N 5.405 125.692 120.300 -0.023 0.000 2.712 92 Y HA -0.018 4.533 4.550 0.002 0.000 0.333 92 Y C -0.895 175.002 175.900 -0.005 0.000 1.225 92 Y CA -0.494 57.601 58.100 -0.008 0.000 1.499 92 Y CB 0.745 39.204 38.460 -0.002 0.000 1.288 92 Y HN 0.513 nan 8.280 nan 0.000 0.575 93 P HA -0.011 nan 4.420 nan 0.000 0.245 93 P C -0.818 176.268 177.300 -0.356 0.000 1.206 93 P CA 0.492 63.016 63.100 -0.960 0.000 0.781 93 P CB 0.309 31.533 31.700 -0.794 0.000 0.994 94 N N 0.914 119.506 118.700 -0.181 0.000 2.968 94 N HA 0.080 4.821 4.740 0.002 0.000 0.271 94 N C -0.175 175.306 175.510 -0.049 0.000 1.174 94 N CA -0.088 52.909 53.050 -0.089 0.000 1.096 94 N CB -0.706 37.742 38.487 -0.064 0.000 1.403 94 N HN 0.108 nan 8.380 nan 0.000 0.522 95 c N 1.166 119.757 118.600 -0.014 0.000 2.585 95 c HA 0.634 5.206 4.570 0.002 0.000 0.406 95 c C 1.080 175.148 174.090 -0.036 0.000 1.312 95 c CA -0.733 55.591 56.329 -0.008 0.000 1.924 95 c CB -0.775 41.836 42.510 0.168 0.000 2.578 95 c HN 0.652 nan 8.230 nan 0.000 0.580 96 A N 3.298 125.971 122.820 -0.245 0.000 2.386 96 A HA 0.859 5.180 4.320 0.002 0.000 0.311 96 A C -1.466 175.875 177.584 -0.405 0.000 1.068 96 A CA -0.356 51.583 52.037 -0.163 0.000 0.743 96 A CB 0.811 19.761 19.000 -0.084 0.000 1.258 96 A HN 0.820 nan 8.150 nan 0.000 0.429 97 Y N 0.646 120.967 120.300 0.035 0.000 2.457 97 Y HA 0.424 4.976 4.550 0.003 0.000 0.343 97 Y C 0.162 176.094 175.900 0.053 0.000 0.994 97 Y CA -0.657 57.472 58.100 0.049 0.000 1.031 97 Y CB 2.236 40.734 38.460 0.063 0.000 1.246 97 Y HN 0.716 nan 8.280 nan 0.000 0.449 98 K N 2.165 122.673 120.400 0.181 0.000 2.258 98 K HA 0.357 4.678 4.320 0.002 0.000 0.284 98 K C -0.931 175.771 176.600 0.169 0.000 1.051 98 K CA -0.175 56.195 56.287 0.138 0.000 0.923 98 K CB 0.739 33.292 32.500 0.089 0.000 1.046 98 K HN 0.690 nan 8.250 nan 0.000 0.474 99 T N 3.645 118.288 114.554 0.148 0.000 2.728 99 T HA 0.171 4.523 4.350 0.002 0.000 0.296 99 T C -0.787 173.969 174.700 0.093 0.000 0.940 99 T CA -0.208 61.982 62.100 0.150 0.000 1.013 99 T CB 0.949 69.915 68.868 0.165 0.000 0.912 99 T HN 0.535 nan 8.240 nan 0.000 0.484 100 T N 4.197 118.803 114.554 0.088 0.000 2.864 100 T HA 0.303 4.654 4.350 0.002 0.000 0.310 100 T C -0.178 174.547 174.700 0.042 0.000 1.040 100 T CA -0.745 61.389 62.100 0.057 0.000 0.977 100 T CB 1.318 70.223 68.868 0.061 0.000 0.976 100 T HN 0.396 nan 8.240 nan 0.000 0.459 101 Q N 2.523 122.329 119.800 0.009 0.000 2.327 101 Q HA 0.683 5.024 4.340 0.002 0.000 0.254 101 Q C -0.705 175.304 176.000 0.015 0.000 0.952 101 Q CA -0.111 55.688 55.803 -0.006 0.000 0.884 101 Q CB 0.670 29.375 28.738 -0.055 0.000 1.224 101 Q HN 0.891 nan 8.270 nan 0.000 0.422 102 A N 3.938 126.775 122.820 0.029 0.000 2.599 102 A HA 0.635 4.957 4.320 0.002 0.000 0.290 102 A C -1.537 176.068 177.584 0.035 0.000 1.101 102 A CA -0.918 51.138 52.037 0.032 0.000 0.674 102 A CB 1.375 20.402 19.000 0.044 0.000 1.277 102 A HN 0.769 nan 8.150 nan 0.000 0.419 103 N N 1.166 119.880 118.700 0.024 0.000 2.479 103 N HA 0.492 5.234 4.740 0.002 0.000 0.261 103 N C -1.227 174.282 175.510 -0.002 0.000 0.979 103 N CA -0.214 52.841 53.050 0.009 0.000 0.930 103 N CB 1.683 40.165 38.487 -0.008 0.000 1.172 103 N HN 0.577 nan 8.380 nan 0.000 0.499 104 K N 0.493 120.893 120.400 -0.000 0.000 2.495 104 K HA 0.389 4.710 4.320 0.002 0.000 0.268 104 K C -0.860 175.723 176.600 -0.028 0.000 1.008 104 K CA -0.768 55.528 56.287 0.015 0.000 0.882 104 K CB 2.106 34.661 32.500 0.092 0.000 1.443 104 K HN 0.407 nan 8.250 nan 0.000 0.447 105 H N 1.512 120.618 119.070 0.059 0.000 2.610 105 H HA 0.219 4.777 4.556 0.003 0.000 0.336 105 H C 0.052 175.404 175.328 0.040 0.000 1.087 105 H CA -0.199 55.877 56.048 0.046 0.000 1.405 105 H CB 0.822 30.598 29.762 0.024 0.000 1.460 105 H HN 0.479 nan 8.280 nan 0.000 0.538 106 I N 0.577 121.226 120.570 0.132 0.000 2.488 106 I HA 0.453 4.625 4.170 0.002 0.000 0.299 106 I C -0.501 175.556 176.117 -0.100 0.000 0.984 106 I CA -0.754 60.571 61.300 0.041 0.000 1.250 106 I CB 1.137 39.234 38.000 0.162 0.000 1.389 106 I HN 0.357 nan 8.210 nan 0.000 0.488 107 I N 6.614 126.998 120.570 -0.310 0.000 2.410 107 I HA 0.406 4.577 4.170 0.002 0.000 0.286 107 I C -0.352 175.493 176.117 -0.453 0.000 1.009 107 I CA -0.898 60.224 61.300 -0.297 0.000 1.111 107 I CB 1.724 39.585 38.000 -0.231 0.000 1.262 107 I HN 0.544 nan 8.210 nan 0.000 0.443 108 V N 2.791 122.547 119.914 -0.263 0.000 2.715 108 V HA 0.931 5.052 4.120 0.002 0.000 0.310 108 V C 0.101 176.133 176.094 -0.104 0.000 1.054 108 V CA -0.652 61.522 62.300 -0.212 0.000 0.928 108 V CB 1.658 33.363 31.823 -0.197 0.000 1.007 108 V HN 0.727 nan 8.190 nan 0.000 0.437 109 A N 2.403 125.178 122.820 -0.075 0.000 2.310 109 A HA 0.789 5.110 4.320 0.002 0.000 0.299 109 A C -0.132 177.365 177.584 -0.145 0.000 1.147 109 A CA -0.331 51.695 52.037 -0.019 0.000 0.818 109 A CB 0.664 19.724 19.000 0.101 0.000 1.096 109 A HN 1.164 nan 8.150 nan 0.000 0.495 110 c N 0.886 119.377 118.600 -0.182 0.000 2.634 110 c HA 0.850 5.422 4.570 0.002 0.000 0.313 110 c C -0.048 173.675 174.090 -0.611 0.000 1.198 110 c CA -0.474 55.502 56.329 -0.589 0.000 1.605 110 c CB 1.251 43.158 42.510 -1.005 0.000 2.196 110 c HN 0.983 nan 8.230 nan 0.000 0.486 111 E N 0.049 119.894 120.200 -0.592 0.000 2.430 111 E HA 0.625 4.976 4.350 0.002 0.000 0.279 111 E C -0.357 176.217 176.600 -0.043 0.000 1.003 111 E CA -0.361 55.945 56.400 -0.156 0.000 0.801 111 E CB 2.277 31.948 29.700 -0.049 0.000 1.313 111 E HN 1.312 nan 8.360 nan 0.000 0.459 112 G N 1.401 110.291 108.800 0.151 0.000 2.655 112 G HA2 -0.124 3.837 3.960 0.002 0.000 0.680 112 G HA3 -0.124 3.837 3.960 0.002 0.000 0.680 112 G C -1.223 173.769 174.900 0.152 0.000 1.302 112 G CA -0.570 44.593 45.100 0.104 0.000 0.872 112 G HN 0.461 nan 8.290 nan 0.000 0.540 113 N N 1.283 120.030 118.700 0.077 0.000 2.576 113 N HA 0.594 5.335 4.740 0.002 0.000 0.269 113 N C -1.542 173.988 175.510 0.034 0.000 1.058 113 N CA -1.017 52.069 53.050 0.059 0.000 0.860 113 N CB 1.156 39.664 38.487 0.035 0.000 1.249 113 N HN 0.748 nan 8.380 nan 0.000 0.525 114 P HA 0.164 nan 4.420 nan 0.000 0.274 114 P C -0.995 176.354 177.300 0.082 0.000 1.237 114 P CA -0.226 62.902 63.100 0.046 0.000 0.793 114 P CB 0.713 32.425 31.700 0.020 0.000 0.977 115 Y N 2.227 122.484 120.300 -0.072 0.000 2.600 115 Y HA 0.348 4.899 4.550 0.002 0.000 0.351 115 Y C 0.107 175.926 175.900 -0.136 0.000 1.042 115 Y CA -0.363 57.678 58.100 -0.099 0.000 1.333 115 Y CB -0.290 38.102 38.460 -0.113 0.000 1.172 115 Y HN 0.231 nan 8.280 nan 0.000 0.517 116 V N 3.625 123.345 119.914 -0.324 0.000 3.102 116 V HA 0.758 4.879 4.120 0.002 0.000 0.312 116 V C -2.931 172.877 176.094 -0.476 0.000 1.135 116 V CA -3.398 58.708 62.300 -0.324 0.000 1.022 116 V CB 1.983 33.692 31.823 -0.191 0.000 1.056 116 V HN 0.419 nan 8.190 nan 0.000 0.436 117 P HA 0.290 nan 4.420 nan 0.000 0.271 117 P C 0.470 177.296 177.300 -0.790 0.000 1.220 117 P CA 0.264 62.872 63.100 -0.819 0.000 0.768 117 P CB 1.091 31.999 31.700 -1.320 0.000 0.848 118 V N 0.041 119.606 119.914 -0.580 0.000 3.562 118 V HA 0.322 4.443 4.120 0.002 0.000 0.270 118 V C 0.188 176.011 176.094 -0.452 0.000 1.418 118 V CA 0.599 62.638 62.300 -0.436 0.000 1.033 118 V CB -0.454 31.107 31.823 -0.437 0.000 0.820 118 V HN 0.441 nan 8.190 nan 0.000 0.441 119 H N -0.382 118.731 119.070 0.072 0.000 2.895 119 H HA 0.517 5.074 4.556 0.002 0.000 0.373 119 H C -1.851 173.582 175.328 0.175 0.000 1.174 119 H CA -0.866 55.301 56.048 0.199 0.000 1.144 119 H CB 2.522 32.329 29.762 0.075 0.000 1.793 119 H HN 0.253 nan 8.280 nan 0.000 0.551 120 F N 1.791 121.780 119.950 0.066 0.000 2.361 120 F HA 0.121 4.649 4.527 0.001 0.000 0.364 120 F C 0.842 176.598 175.800 -0.073 0.000 1.120 120 F CA -0.285 57.626 58.000 -0.149 0.000 1.102 120 F CB 0.650 39.187 39.000 -0.773 0.000 1.183 120 F HN 0.533 nan 8.300 nan 0.000 0.476 121 D N 3.605 123.745 120.400 -0.433 0.000 2.197 121 D HA 0.359 5.000 4.640 0.002 0.000 0.212 121 D C -0.157 176.036 176.300 -0.178 0.000 0.963 121 D CA 1.173 55.047 54.000 -0.211 0.000 0.864 121 D CB 0.468 41.159 40.800 -0.181 0.000 1.009 121 D HN 0.574 nan 8.370 nan 0.000 0.479 122 A N -1.151 121.444 122.820 -0.375 0.000 2.566 122 A HA 0.582 4.903 4.320 0.002 0.000 0.290 122 A C -1.354 176.160 177.584 -0.117 0.000 1.071 122 A CA -0.269 51.692 52.037 -0.126 0.000 0.658 122 A CB 0.877 19.830 19.000 -0.078 0.000 1.285 122 A HN 0.175 nan 8.150 nan 0.000 0.427 123 S N -0.508 115.251 115.700 0.097 0.000 2.542 123 S HA 0.894 5.366 4.470 0.002 0.000 0.293 123 S C -0.247 174.408 174.600 0.092 0.000 1.089 123 S CA 0.038 58.317 58.200 0.132 0.000 0.961 123 S CB 1.138 64.480 63.200 0.236 0.000 1.062 123 S HN 2.321 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.978 119.914 0.106 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.357 62.300 0.094 0.000 1.235 124 V CB 0.000 31.846 31.823 0.039 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556