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 1rta_1_E 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 0.000 176.610 176.600 0.016 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 1.926 122.137 120.200 0.019 0.000 2.313 2 E HA 0.131 4.482 4.350 0.001 0.000 0.276 2 E C -0.700 175.919 176.600 0.031 0.000 1.031 2 E CA 0.012 56.427 56.400 0.025 0.000 0.857 2 E CB 1.010 30.724 29.700 0.023 0.000 1.040 2 E HN 0.468 nan 8.360 nan 0.000 0.408 3 T N 1.917 116.493 114.554 0.036 0.000 2.919 3 T HA 0.173 4.524 4.350 0.001 0.000 0.302 3 T C 1.416 176.151 174.700 0.059 0.000 1.031 3 T CA -0.073 62.051 62.100 0.041 0.000 1.127 3 T CB 1.497 70.389 68.868 0.039 0.000 0.952 3 T HN 0.550 nan 8.240 nan 0.000 0.540 4 A N 2.471 125.326 122.820 0.059 0.000 1.940 4 A HA -0.134 4.186 4.320 0.001 0.000 0.221 4 A C 2.480 180.137 177.584 0.121 0.000 1.190 4 A CA 2.124 54.210 52.037 0.082 0.000 0.647 4 A CB -1.279 17.757 19.000 0.061 0.000 0.821 4 A HN 1.083 nan 8.150 nan 0.000 0.457 5 A N -1.309 121.565 122.820 0.091 0.000 2.119 5 A HA 0.423 4.743 4.320 0.001 0.000 0.216 5 A C 2.267 179.954 177.584 0.172 0.000 1.152 5 A CA 1.478 53.580 52.037 0.108 0.000 0.708 5 A CB -0.552 18.462 19.000 0.024 0.000 0.805 5 A HN 1.014 nan 8.150 nan 0.000 0.460 6 A N -0.117 122.778 122.820 0.125 0.000 1.943 6 A HA 0.044 4.364 4.320 0.001 0.000 0.213 6 A C 2.056 179.701 177.584 0.103 0.000 1.181 6 A CA 1.398 53.497 52.037 0.102 0.000 0.653 6 A CB -0.286 18.752 19.000 0.063 0.000 0.833 6 A HN 0.445 nan 8.150 nan 0.000 0.451 7 K N -0.942 119.524 120.400 0.109 0.000 1.985 7 K HA -0.180 4.140 4.320 0.001 0.000 0.210 7 K C 1.839 178.510 176.600 0.119 0.000 1.047 7 K CA 1.787 58.129 56.287 0.091 0.000 0.932 7 K CB -0.432 32.127 32.500 0.099 0.000 0.716 7 K HN 0.334 nan 8.250 nan 0.000 0.439 8 F N 2.320 122.322 119.950 0.087 0.000 2.063 8 F HA -0.304 4.223 4.527 0.000 0.000 0.298 8 F C 2.297 178.171 175.800 0.124 0.000 1.109 8 F CA 2.425 60.515 58.000 0.151 0.000 1.212 8 F CB -0.379 38.699 39.000 0.128 0.000 0.973 8 F HN 0.282 nan 8.300 nan 0.000 0.480 9 E N 0.003 120.364 120.200 0.268 0.000 2.049 9 E HA -0.314 4.036 4.350 0.001 0.000 0.198 9 E C 2.488 179.092 176.600 0.006 0.000 1.007 9 E CA 1.823 58.319 56.400 0.159 0.000 0.809 9 E CB -0.328 29.468 29.700 0.159 0.000 0.749 9 E HN 0.456 nan 8.360 nan 0.000 0.450 10 R N 0.302 120.798 120.500 -0.006 0.000 2.070 10 R HA -0.197 4.144 4.340 0.001 0.000 0.233 10 R C 2.419 178.654 176.300 -0.110 0.000 1.137 10 R CA 2.027 58.100 56.100 -0.044 0.000 0.945 10 R CB -0.241 30.043 30.300 -0.026 0.000 0.845 10 R HN 0.207 nan 8.270 nan 0.000 0.430 11 Q N -1.361 118.312 119.800 -0.210 0.000 2.369 11 Q HA -0.122 4.218 4.340 0.001 0.000 0.206 11 Q C 0.723 176.217 176.000 -0.843 0.000 0.963 11 Q CA 1.090 56.630 55.803 -0.439 0.000 0.894 11 Q CB 0.351 28.837 28.738 -0.419 0.000 0.965 11 Q HN 0.531 nan 8.270 nan 0.000 0.475 12 H N -1.991 116.829 119.070 -0.418 0.000 3.360 12 H HA 0.232 4.788 4.556 0.000 0.000 0.262 12 H C -0.320 174.859 175.328 -0.248 0.000 1.149 12 H CA -0.048 55.652 56.048 -0.581 0.000 1.181 12 H CB 0.909 29.997 29.762 -1.124 0.000 1.564 12 H HN 0.149 nan 8.280 nan 0.000 0.565 13 M N 1.825 121.407 119.600 -0.029 0.000 2.055 13 M HA 0.165 4.645 4.480 0.001 0.000 0.346 13 M C -0.656 175.659 176.300 0.024 0.000 1.074 13 M CA -0.331 54.994 55.300 0.042 0.000 1.009 13 M CB 1.152 33.798 32.600 0.076 0.000 1.423 13 M HN -0.028 nan 8.290 nan 0.000 0.410 14 D N 1.293 121.695 120.400 0.003 0.000 2.462 14 D HA 0.246 4.886 4.640 0.001 0.000 0.249 14 D C 0.681 177.059 176.300 0.129 0.000 1.117 14 D CA 0.075 54.082 54.000 0.012 0.000 0.900 14 D CB 1.062 41.838 40.800 -0.040 0.000 1.039 14 D HN 0.444 nan 8.370 nan 0.000 0.516 15 S N 1.305 117.058 115.700 0.089 0.000 2.406 15 S HA -0.096 4.374 4.470 0.001 0.000 0.228 15 S C 1.428 176.077 174.600 0.082 0.000 1.020 15 S CA 0.976 59.234 58.200 0.097 0.000 0.965 15 S CB 0.125 63.368 63.200 0.072 0.000 0.798 15 S HN 0.488 nan 8.310 nan 0.000 0.488 16 S N 1.254 116.991 115.700 0.062 0.000 2.720 16 S HA 0.097 4.567 4.470 0.001 0.000 0.222 16 S C 0.389 175.012 174.600 0.038 0.000 0.958 16 S CA 0.102 58.325 58.200 0.039 0.000 0.943 16 S CB -0.342 62.872 63.200 0.022 0.000 0.779 16 S HN 0.632 nan 8.310 nan 0.000 0.526 17 T N -1.140 113.452 114.554 0.064 0.000 2.991 17 T HA 0.430 4.780 4.350 0.001 0.000 0.303 17 T C 0.830 175.490 174.700 -0.067 0.000 1.015 17 T CA -0.367 61.719 62.100 -0.022 0.000 1.007 17 T CB 1.772 70.597 68.868 -0.071 0.000 1.034 17 T HN 0.057 nan 8.240 nan 0.000 0.446 18 S N 1.510 117.131 115.700 -0.131 0.000 2.442 18 S HA 0.347 4.817 4.470 0.001 0.000 0.236 18 S C 0.977 175.349 174.600 -0.379 0.000 1.007 18 S CA 0.399 58.510 58.200 -0.148 0.000 0.965 18 S CB -0.374 62.768 63.200 -0.096 0.000 0.773 18 S HN 1.559 nan 8.310 nan 0.000 0.504 19 A N 0.051 122.438 122.820 -0.723 0.000 2.536 19 A HA 0.787 5.107 4.320 0.001 0.000 0.293 19 A C -0.413 176.610 177.584 -0.936 0.000 1.119 19 A CA -0.599 50.922 52.037 -0.860 0.000 0.654 19 A CB 0.043 18.832 19.000 -0.353 0.000 1.291 19 A HN 1.064 nan 8.150 nan 0.000 0.439 20 A N 0.189 122.580 122.820 -0.715 0.000 2.555 20 A HA 0.480 4.801 4.320 0.001 0.000 0.233 20 A C 1.268 178.501 177.584 -0.585 0.000 1.060 20 A CA 0.801 52.269 52.037 -0.947 0.000 0.759 20 A CB -0.348 18.387 19.000 -0.442 0.000 0.995 20 A HN 2.141 nan 8.150 nan 0.000 0.506 21 S N 1.104 116.509 115.700 -0.493 0.000 2.860 21 S HA 0.211 4.681 4.470 0.001 0.000 0.181 21 S C 1.176 175.741 174.600 -0.060 0.000 0.763 21 S CA 0.624 58.721 58.200 -0.171 0.000 0.829 21 S CB -0.950 62.223 63.200 -0.045 0.000 0.793 21 S HN 1.373 nan 8.310 nan 0.000 0.614 22 S N 1.886 117.610 115.700 0.039 0.000 2.552 22 S HA 0.457 4.928 4.470 0.001 0.000 0.271 22 S C 0.984 175.641 174.600 0.094 0.000 1.168 22 S CA -0.002 58.233 58.200 0.057 0.000 1.026 22 S CB 0.417 63.660 63.200 0.072 0.000 1.120 22 S HN 0.717 nan 8.310 nan 0.000 0.514 23 S N -0.825 114.930 115.700 0.092 0.000 2.556 23 S HA 0.166 4.636 4.470 0.001 0.000 0.216 23 S C 1.142 175.818 174.600 0.126 0.000 0.970 23 S CA -0.221 58.044 58.200 0.108 0.000 0.912 23 S CB -0.708 62.535 63.200 0.071 0.000 0.790 23 S HN 0.714 nan 8.310 nan 0.000 0.504 24 N N 0.337 119.111 118.700 0.123 0.000 2.402 24 N HA -0.031 4.709 4.740 0.001 0.000 0.174 24 N C 1.399 176.974 175.510 0.108 0.000 1.027 24 N CA 0.278 53.387 53.050 0.098 0.000 0.891 24 N CB -0.147 38.382 38.487 0.070 0.000 1.016 24 N HN 0.377 nan 8.380 nan 0.000 0.439 25 Y N 1.985 122.296 120.300 0.018 0.000 2.136 25 Y HA -0.434 4.116 4.550 0.001 0.000 0.271 25 Y C 2.503 178.413 175.900 0.017 0.000 1.252 25 Y CA 1.926 60.027 58.100 0.002 0.000 1.117 25 Y CB -0.786 37.679 38.460 0.008 0.000 0.932 25 Y HN 0.166 nan 8.280 nan 0.000 0.512 26 c N 0.607 119.223 118.600 0.026 0.000 2.425 26 c HA -0.181 4.389 4.570 0.001 0.000 0.277 26 c C 2.554 176.626 174.090 -0.029 0.000 1.280 26 c CA 1.335 57.647 56.329 -0.027 0.000 1.744 26 c CB -1.358 41.219 42.510 0.112 0.000 1.989 26 c HN 0.657 nan 8.230 nan 0.000 0.491 27 N N 0.359 119.087 118.700 0.047 0.000 2.270 27 N HA -0.119 4.622 4.740 0.001 0.000 0.181 27 N C 1.804 177.315 175.510 0.002 0.000 1.016 27 N CA 1.049 54.150 53.050 0.085 0.000 0.870 27 N CB -0.327 38.217 38.487 0.095 0.000 0.979 27 N HN 0.682 nan 8.380 nan 0.000 0.431 28 Q N 0.046 119.804 119.800 -0.069 0.000 2.050 28 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 28 Q C 1.715 177.603 176.000 -0.187 0.000 0.980 28 Q CA 1.376 57.111 55.803 -0.112 0.000 0.840 28 Q CB -0.003 28.663 28.738 -0.120 0.000 0.898 28 Q HN 0.189 nan 8.270 nan 0.000 0.424 29 M N -0.719 118.678 119.600 -0.338 0.000 2.325 29 M HA 0.007 4.487 4.480 0.001 0.000 0.265 29 M C 1.720 177.893 176.300 -0.212 0.000 1.094 29 M CA 1.107 56.150 55.300 -0.429 0.000 1.161 29 M CB 0.074 32.103 32.600 -0.951 0.000 1.358 29 M HN 0.134 nan 8.290 nan 0.000 0.446 30 M N 0.070 119.611 119.600 -0.098 0.000 2.106 30 M HA -0.244 4.236 4.480 0.001 0.000 0.259 30 M C 2.045 178.342 176.300 -0.006 0.000 1.068 30 M CA 1.648 56.928 55.300 -0.034 0.000 1.100 30 M CB -1.435 31.106 32.600 -0.098 0.000 1.351 30 M HN 0.241 nan 8.290 nan 0.000 0.404 31 K N -0.280 120.122 120.400 0.003 0.000 2.137 31 K HA -0.010 4.310 4.320 0.001 0.000 0.202 31 K C 2.022 178.611 176.600 -0.018 0.000 1.052 31 K CA 1.005 57.304 56.287 0.020 0.000 0.961 31 K CB 0.136 32.657 32.500 0.035 0.000 0.741 31 K HN 0.187 nan 8.250 nan 0.000 0.452 32 S N 1.078 116.740 115.700 -0.063 0.000 2.365 32 S HA -0.119 4.351 4.470 0.001 0.000 0.225 32 S C 1.543 176.102 174.600 -0.068 0.000 1.039 32 S CA 1.393 59.545 58.200 -0.079 0.000 1.033 32 S CB -0.130 62.989 63.200 -0.135 0.000 0.887 32 S HN 0.318 nan 8.310 nan 0.000 0.447 33 R N 1.077 121.533 120.500 -0.073 0.000 2.480 33 R HA 0.301 4.641 4.340 0.001 0.000 0.277 33 R C -0.340 175.937 176.300 -0.039 0.000 1.008 33 R CA -0.065 56.002 56.100 -0.055 0.000 1.090 33 R CB -0.428 29.835 30.300 -0.062 0.000 1.234 33 R HN 0.412 nan 8.270 nan 0.000 0.549 34 N N 0.072 118.757 118.700 -0.024 0.000 2.756 34 N HA -0.177 4.563 4.740 0.001 0.000 0.248 34 N C -0.621 174.878 175.510 -0.019 0.000 1.062 34 N CA -0.059 52.984 53.050 -0.012 0.000 0.696 34 N CB -0.653 37.826 38.487 -0.014 0.000 0.946 34 N HN 0.145 nan 8.380 nan 0.000 0.548 35 L N -0.412 120.801 121.223 -0.017 0.000 2.741 35 L HA 0.195 4.535 4.340 0.001 0.000 0.237 35 L C 1.444 178.330 176.870 0.026 0.000 1.178 35 L CA 0.566 55.391 54.840 -0.026 0.000 0.973 35 L CB 0.380 42.396 42.059 -0.073 0.000 1.255 35 L HN 0.348 nan 8.230 nan 0.000 0.498 36 T N -6.109 108.474 114.554 0.049 0.000 3.275 36 T HA 0.238 4.589 4.350 0.001 0.000 0.298 36 T C 1.287 176.034 174.700 0.078 0.000 0.988 36 T CA -0.486 61.683 62.100 0.114 0.000 0.936 36 T CB 0.314 69.284 68.868 0.170 0.000 1.159 36 T HN -0.108 nan 8.240 nan 0.000 0.519 37 K N 2.028 122.411 120.400 -0.028 0.000 2.054 37 K HA 0.178 4.498 4.320 0.001 0.000 0.207 37 K C 1.119 177.553 176.600 -0.277 0.000 1.031 37 K CA 1.051 57.317 56.287 -0.035 0.000 0.952 37 K CB -0.103 32.383 32.500 -0.022 0.000 0.775 37 K HN 0.299 nan 8.250 nan 0.000 0.447 38 D N 0.487 120.699 120.400 -0.313 0.000 2.525 38 D HA 0.011 4.651 4.640 0.001 0.000 0.248 38 D C 0.433 176.410 176.300 -0.538 0.000 1.000 38 D CA 0.042 53.781 54.000 -0.435 0.000 0.923 38 D CB 0.345 41.027 40.800 -0.197 0.000 1.101 38 D HN -0.029 nan 8.370 nan 0.000 0.493 39 R N 0.798 121.115 120.500 -0.305 0.000 2.740 39 R HA 0.050 4.390 4.340 0.001 0.000 0.263 39 R C 0.031 176.170 176.300 -0.267 0.000 0.997 39 R CA 0.068 56.043 56.100 -0.209 0.000 1.108 39 R CB -0.396 29.846 30.300 -0.097 0.000 0.969 39 R HN 0.098 nan 8.270 nan 0.000 0.431 40 c N 2.465 121.003 118.600 -0.104 0.000 2.654 40 c HA 0.255 4.825 4.570 0.001 0.000 0.315 40 c C 0.181 174.326 174.090 0.091 0.000 1.054 40 c CA -0.780 55.574 56.329 0.042 0.000 1.419 40 c CB 0.100 42.650 42.510 0.067 0.000 1.889 40 c HN 0.721 nan 8.230 nan 0.000 0.447 41 K N 4.453 124.941 120.400 0.147 0.000 2.326 41 K HA 0.267 4.587 4.320 0.001 0.000 0.275 41 K C -1.503 175.202 176.600 0.175 0.000 1.018 41 K CA -0.863 55.478 56.287 0.090 0.000 0.962 41 K CB 1.076 33.571 32.500 -0.008 0.000 0.953 41 K HN 0.337 nan 8.250 nan 0.000 0.475 42 P HA -0.092 nan 4.420 nan 0.000 0.219 42 P C -0.486 176.903 177.300 0.148 0.000 1.150 42 P CA 0.427 63.606 63.100 0.131 0.000 0.814 42 P CB 0.301 32.042 31.700 0.068 0.000 0.787 43 V N -2.104 117.830 119.914 0.033 0.000 3.174 43 V HA 0.665 4.786 4.120 0.001 0.000 0.280 43 V C -2.409 173.578 176.094 -0.178 0.000 1.554 43 V CA -0.745 61.522 62.300 -0.055 0.000 1.016 43 V CB 2.097 33.919 31.823 -0.001 0.000 1.197 43 V HN -0.046 nan 8.190 nan 0.000 0.453 44 N N 1.526 120.038 118.700 -0.314 0.000 2.431 44 N HA 0.708 5.448 4.740 0.001 0.000 0.275 44 N C -1.284 173.843 175.510 -0.638 0.000 1.091 44 N CA 0.401 53.163 53.050 -0.481 0.000 0.922 44 N CB 2.514 40.606 38.487 -0.658 0.000 1.666 44 N HN 1.171 nan 8.380 nan 0.000 0.484 45 T N 0.967 115.107 114.554 -0.690 0.000 2.885 45 T HA 0.746 5.096 4.350 0.001 0.000 0.285 45 T C -1.446 172.665 174.700 -0.983 0.000 1.019 45 T CA -0.319 61.355 62.100 -0.711 0.000 1.010 45 T CB 0.310 68.918 68.868 -0.434 0.000 1.022 45 T HN 0.206 nan 8.240 nan 0.000 0.466 46 F N 2.881 122.597 119.950 -0.389 0.000 2.499 46 F HA 0.525 5.052 4.527 0.000 0.000 0.333 46 F C -0.210 175.301 175.800 -0.483 0.000 1.138 46 F CA -1.032 56.721 58.000 -0.413 0.000 0.945 46 F CB 1.995 40.783 39.000 -0.353 0.000 1.181 46 F HN 0.372 nan 8.300 nan 0.000 0.435 47 V N 3.617 123.435 119.914 -0.161 0.000 2.465 47 V HA 0.214 4.334 4.120 0.001 0.000 0.279 47 V C 0.255 176.302 176.094 -0.078 0.000 1.045 47 V CA -0.604 61.653 62.300 -0.072 0.000 0.938 47 V CB 0.864 32.746 31.823 0.099 0.000 0.986 47 V HN 0.645 nan 8.190 nan 0.000 0.467 48 H N 2.518 121.658 119.070 0.116 0.000 2.524 48 H HA 0.434 4.990 4.556 0.001 0.000 0.297 48 H C -0.033 175.338 175.328 0.071 0.000 1.115 48 H CA -0.161 55.935 56.048 0.080 0.000 1.027 48 H CB 0.456 30.251 29.762 0.055 0.000 1.591 48 H HN 0.631 nan 8.280 nan 0.000 0.543 49 E N 0.314 120.610 120.200 0.160 0.000 2.244 49 E HA 0.236 4.586 4.350 0.001 0.000 0.266 49 E C -0.275 176.389 176.600 0.106 0.000 0.914 49 E CA -0.619 55.855 56.400 0.124 0.000 0.794 49 E CB 1.692 31.462 29.700 0.116 0.000 1.210 49 E HN 0.103 nan 8.360 nan 0.000 0.414 50 S N 2.582 118.332 115.700 0.083 0.000 2.560 50 S HA -0.027 4.444 4.470 0.001 0.000 0.284 50 S C 1.294 175.939 174.600 0.075 0.000 1.327 50 S CA -0.432 57.810 58.200 0.070 0.000 1.055 50 S CB 0.188 63.419 63.200 0.051 0.000 0.868 50 S HN 0.602 nan 8.310 nan 0.000 0.506 51 L N 6.347 127.617 121.223 0.078 0.000 1.978 51 L HA -0.126 4.214 4.340 0.001 0.000 0.218 51 L C 2.585 179.485 176.870 0.050 0.000 1.075 51 L CA 2.871 57.760 54.840 0.081 0.000 0.767 51 L CB -1.653 40.450 42.059 0.073 0.000 0.890 51 L HN 0.927 nan 8.230 nan 0.000 0.434 52 A N -0.909 121.933 122.820 0.037 0.000 1.903 52 A HA -0.337 3.983 4.320 0.001 0.000 0.219 52 A C 1.985 179.575 177.584 0.011 0.000 1.191 52 A CA 2.532 54.581 52.037 0.020 0.000 0.638 52 A CB -1.217 17.794 19.000 0.019 0.000 0.823 52 A HN 0.654 nan 8.150 nan 0.000 0.451 53 D N -1.365 119.048 120.400 0.021 0.000 2.234 53 D HA 0.036 4.676 4.640 0.001 0.000 0.205 53 D C 1.764 178.071 176.300 0.012 0.000 0.962 53 D CA 0.810 54.820 54.000 0.016 0.000 0.855 53 D CB 0.033 40.851 40.800 0.030 0.000 0.951 53 D HN 0.207 nan 8.370 nan 0.000 0.500 54 V N 1.658 121.593 119.914 0.035 0.000 2.379 54 V HA -0.214 3.907 4.120 0.001 0.000 0.245 54 V C 2.313 178.385 176.094 -0.037 0.000 1.044 54 V CA 1.497 63.820 62.300 0.040 0.000 1.036 54 V CB -0.471 31.431 31.823 0.131 0.000 0.664 54 V HN 0.339 nan 8.190 nan 0.000 0.453 55 Q N 0.533 120.300 119.800 -0.056 0.000 2.437 55 Q HA -0.054 4.286 4.340 0.001 0.000 0.210 55 Q C 2.097 178.026 176.000 -0.119 0.000 0.972 55 Q CA 1.399 57.133 55.803 -0.116 0.000 0.903 55 Q CB -0.558 28.124 28.738 -0.093 0.000 0.967 55 Q HN 0.563 nan 8.270 nan 0.000 0.486 56 A N 1.615 124.385 122.820 -0.083 0.000 2.076 56 A HA -0.094 4.226 4.320 0.001 0.000 0.220 56 A C 2.254 179.742 177.584 -0.159 0.000 1.160 56 A CA 1.418 53.398 52.037 -0.096 0.000 0.653 56 A CB -0.564 18.401 19.000 -0.058 0.000 0.801 56 A HN 0.277 nan 8.150 nan 0.000 0.455 57 V N -2.120 117.693 119.914 -0.168 0.000 3.041 57 V HA -0.203 3.918 4.120 0.001 0.000 0.260 57 V C 2.269 178.173 176.094 -0.317 0.000 1.105 57 V CA 1.090 63.268 62.300 -0.205 0.000 1.125 57 V CB -1.715 30.035 31.823 -0.122 0.000 0.730 57 V HN 0.624 nan 8.190 nan 0.000 0.479 58 c N 1.397 119.750 118.600 -0.412 0.000 2.403 58 c HA -0.132 4.438 4.570 0.001 0.000 0.282 58 c C 2.634 176.218 174.090 -0.843 0.000 1.297 58 c CA 1.726 57.620 56.329 -0.724 0.000 1.785 58 c CB -1.237 41.044 42.510 -0.382 0.000 1.963 58 c HN 0.692 nan 8.230 nan 0.000 0.507 59 S N -0.892 114.524 115.700 -0.473 0.000 2.557 59 S HA 0.134 4.604 4.470 0.001 0.000 0.223 59 S C 0.542 174.953 174.600 -0.315 0.000 0.969 59 S CA -0.162 57.844 58.200 -0.324 0.000 0.927 59 S CB 0.071 63.169 63.200 -0.170 0.000 0.806 59 S HN 0.712 nan 8.310 nan 0.000 0.489 60 Q N 1.021 120.545 119.800 -0.461 0.000 2.915 60 Q HA 0.360 4.700 4.340 0.001 0.000 0.186 60 Q C -0.163 175.622 176.000 -0.358 0.000 1.106 60 Q CA -0.955 54.347 55.803 -0.835 0.000 0.700 60 Q CB 0.199 28.315 28.738 -1.038 0.000 4.029 60 Q HN -0.060 nan 8.270 nan 0.000 0.362 61 K N 3.179 123.336 120.400 -0.405 0.000 2.361 61 K HA -0.018 4.302 4.320 0.001 0.000 0.283 61 K C -0.490 176.193 176.600 0.138 0.000 1.078 61 K CA 0.283 56.644 56.287 0.123 0.000 1.041 61 K CB -0.626 32.032 32.500 0.263 0.000 0.932 61 K HN 0.509 nan 8.250 nan 0.000 0.462 62 N N 3.884 122.650 118.700 0.109 0.000 2.406 62 N HA 0.027 4.768 4.740 0.001 0.000 0.269 62 N C -0.292 175.108 175.510 -0.184 0.000 1.210 62 N CA -0.340 52.569 53.050 -0.235 0.000 0.966 62 N CB 0.355 38.837 38.487 -0.009 0.000 1.293 62 N HN 0.179 nan 8.380 nan 0.000 0.491 63 V N 0.806 120.566 119.914 -0.256 0.000 2.919 63 V HA 0.824 4.944 4.120 0.001 0.000 0.316 63 V C 0.391 176.387 176.094 -0.163 0.000 1.077 63 V CA -1.243 60.971 62.300 -0.143 0.000 0.977 63 V CB 1.126 32.898 31.823 -0.086 0.000 1.039 63 V HN 0.528 nan 8.190 nan 0.000 0.441 64 A N 1.054 123.816 122.820 -0.097 0.000 2.386 64 A HA 0.480 4.801 4.320 0.001 0.000 0.248 64 A C 0.425 177.962 177.584 -0.077 0.000 1.082 64 A CA -0.122 51.865 52.037 -0.083 0.000 0.789 64 A CB -0.017 18.952 19.000 -0.051 0.000 1.025 64 A HN 1.134 nan 8.150 nan 0.000 0.490 65 c N 1.633 120.195 118.600 -0.064 0.000 2.644 65 c HA 0.181 4.752 4.570 0.001 0.000 0.417 65 c C 2.210 176.291 174.090 -0.016 0.000 1.304 65 c CA -0.207 56.103 56.329 -0.032 0.000 2.035 65 c CB 0.222 42.718 42.510 -0.024 0.000 2.673 65 c HN 1.134 nan 8.230 nan 0.000 0.602 66 K N 2.626 123.028 120.400 0.004 0.000 2.089 66 K HA -0.203 4.117 4.320 0.001 0.000 0.210 66 K C 1.649 178.253 176.600 0.008 0.000 1.048 66 K CA 2.206 58.497 56.287 0.008 0.000 0.926 66 K CB -0.144 32.370 32.500 0.023 0.000 0.714 66 K HN 0.885 nan 8.250 nan 0.000 0.448 67 N N -1.027 117.680 118.700 0.013 0.000 2.370 67 N HA -0.005 4.736 4.740 0.001 0.000 0.198 67 N C 0.564 176.063 175.510 -0.019 0.000 1.156 67 N CA 0.905 53.952 53.050 -0.004 0.000 0.839 67 N CB 0.911 39.392 38.487 -0.010 0.000 0.989 67 N HN 0.376 nan 8.380 nan 0.000 0.468 68 G N 0.007 108.794 108.800 -0.021 0.000 2.148 68 G HA2 -0.234 3.726 3.960 0.001 0.000 0.203 68 G HA3 -0.234 3.726 3.960 0.001 0.000 0.203 68 G C -0.295 174.586 174.900 -0.032 0.000 0.993 68 G CA -0.297 44.789 45.100 -0.025 0.000 0.661 68 G HN 0.463 nan 8.290 nan 0.000 0.518 69 Q N 0.025 119.801 119.800 -0.040 0.000 2.257 69 Q HA 0.694 5.034 4.340 0.001 0.000 0.262 69 Q C 1.512 177.479 176.000 -0.054 0.000 0.997 69 Q CA 0.318 56.094 55.803 -0.045 0.000 0.873 69 Q CB 1.328 30.033 28.738 -0.055 0.000 1.312 69 Q HN 0.296 nan 8.270 nan 0.000 0.450 70 T N -1.658 112.867 114.554 -0.048 0.000 3.129 70 T HA 0.010 4.361 4.350 0.001 0.000 0.251 70 T C 0.549 175.187 174.700 -0.103 0.000 1.117 70 T CA 0.205 62.265 62.100 -0.067 0.000 1.034 70 T CB -0.191 68.653 68.868 -0.040 0.000 0.968 70 T HN 0.604 nan 8.240 nan 0.000 0.526 71 N N 0.701 119.355 118.700 -0.076 0.000 2.376 71 N HA 0.148 4.888 4.740 0.001 0.000 0.249 71 N C -0.495 174.918 175.510 -0.163 0.000 1.140 71 N CA -0.494 52.528 53.050 -0.048 0.000 0.870 71 N CB -0.867 37.676 38.487 0.093 0.000 1.124 71 N HN 0.280 nan 8.380 nan 0.000 0.505 72 c N 0.209 118.609 118.600 -0.333 0.000 2.358 72 c HA 0.548 5.118 4.570 0.001 0.000 0.354 72 c C -0.678 172.921 174.090 -0.819 0.000 1.183 72 c CA -0.468 55.652 56.329 -0.348 0.000 2.150 72 c CB -0.169 42.235 42.510 -0.177 0.000 2.361 72 c HN 0.427 nan 8.230 nan 0.000 0.535 73 Y N 0.691 120.931 120.300 -0.101 0.000 2.317 73 Y HA 0.368 4.919 4.550 0.000 0.000 0.325 73 Y C 0.012 175.828 175.900 -0.139 0.000 1.066 73 Y CA -0.374 57.655 58.100 -0.119 0.000 1.203 73 Y CB 0.810 39.180 38.460 -0.150 0.000 1.127 73 Y HN 0.605 nan 8.280 nan 0.000 0.451 74 Q N 1.824 121.624 119.800 0.001 0.000 2.289 74 Q HA 0.253 4.593 4.340 0.001 0.000 0.273 74 Q C -0.195 175.779 176.000 -0.045 0.000 1.029 74 Q CA 0.264 56.069 55.803 0.002 0.000 0.896 74 Q CB 0.710 29.488 28.738 0.066 0.000 1.182 74 Q HN 0.610 nan 8.270 nan 0.000 0.385 75 S N 5.587 121.242 115.700 -0.075 0.000 2.506 75 S HA -0.023 4.447 4.470 0.001 0.000 0.291 75 S C 0.334 174.825 174.600 -0.181 0.000 1.230 75 S CA -0.311 57.809 58.200 -0.134 0.000 1.107 75 S CB -0.014 63.116 63.200 -0.117 0.000 0.942 75 S HN 0.578 nan 8.310 nan 0.000 0.502 76 Y N 2.372 122.564 120.300 -0.180 0.000 2.193 76 Y HA -0.100 4.450 4.550 0.001 0.000 0.285 76 Y C 1.867 177.600 175.900 -0.279 0.000 1.166 76 Y CA 0.367 58.370 58.100 -0.161 0.000 1.181 76 Y CB -0.627 37.793 38.460 -0.065 0.000 0.976 76 Y HN 0.416 nan 8.280 nan 0.000 0.520 77 S N -1.080 114.548 115.700 -0.120 0.000 2.730 77 S HA 0.278 4.749 4.470 0.001 0.000 0.284 77 S C 0.067 174.527 174.600 -0.234 0.000 1.153 77 S CA -0.586 57.530 58.200 -0.141 0.000 0.995 77 S CB 1.287 64.487 63.200 -0.000 0.000 1.058 77 S HN 0.016 nan 8.310 nan 0.000 0.552 78 T N 3.172 117.781 114.554 0.092 0.000 2.817 78 T HA 0.467 4.817 4.350 0.001 0.000 0.293 78 T C -0.456 174.330 174.700 0.143 0.000 0.964 78 T CA -0.088 62.161 62.100 0.248 0.000 1.085 78 T CB 0.030 69.034 68.868 0.228 0.000 0.921 78 T HN 0.326 nan 8.240 nan 0.000 0.502 79 M N 2.617 122.310 119.600 0.154 0.000 2.530 79 M HA 0.388 4.869 4.480 0.001 0.000 0.307 79 M C 0.192 176.581 176.300 0.149 0.000 1.161 79 M CA -1.001 54.380 55.300 0.135 0.000 0.903 79 M CB 2.085 34.768 32.600 0.137 0.000 1.711 79 M HN 0.598 nan 8.290 nan 0.000 0.451 80 S N 2.996 118.788 115.700 0.152 0.000 2.523 80 S HA 0.743 5.213 4.470 0.001 0.000 0.275 80 S C -0.440 174.312 174.600 0.253 0.000 1.281 80 S CA -0.672 57.636 58.200 0.180 0.000 1.050 80 S CB -0.107 63.188 63.200 0.158 0.000 0.937 80 S HN 0.615 nan 8.310 nan 0.000 0.492 81 I N -0.215 120.494 120.570 0.232 0.000 2.582 81 I HA 0.599 4.770 4.170 0.001 0.000 0.292 81 I C -0.391 175.847 176.117 0.203 0.000 1.066 81 I CA -0.834 60.566 61.300 0.168 0.000 1.053 81 I CB 2.252 40.323 38.000 0.119 0.000 1.241 81 I HN 0.402 nan 8.210 nan 0.000 0.421 82 T N 3.047 117.722 114.554 0.202 0.000 2.859 82 T HA 0.463 4.813 4.350 0.001 0.000 0.281 82 T C -0.960 173.818 174.700 0.131 0.000 1.005 82 T CA -0.253 62.008 62.100 0.269 0.000 1.025 82 T CB 1.154 70.345 68.868 0.538 0.000 0.977 82 T HN 0.571 nan 8.240 nan 0.000 0.458 83 D N 0.962 121.415 120.400 0.090 0.000 2.481 83 D HA 0.473 5.113 4.640 0.001 0.000 0.244 83 D C -0.947 175.361 176.300 0.014 0.000 1.057 83 D CA -0.281 53.710 54.000 -0.015 0.000 0.848 83 D CB 1.427 42.229 40.800 0.003 0.000 1.388 83 D HN 0.445 nan 8.370 nan 0.000 0.475 84 c N 2.242 120.795 118.600 -0.079 0.000 2.316 84 c HA 0.493 5.063 4.570 0.001 0.000 0.324 84 c C 0.321 174.393 174.090 -0.029 0.000 1.226 84 c CA -0.761 55.532 56.329 -0.060 0.000 1.450 84 c CB 0.059 42.438 42.510 -0.218 0.000 2.123 84 c HN 0.308 nan 8.230 nan 0.000 0.454 85 R N 1.751 122.329 120.500 0.129 0.000 2.338 85 R HA 0.267 4.607 4.340 0.001 0.000 0.317 85 R C -0.054 176.447 176.300 0.334 0.000 0.968 85 R CA -0.395 55.809 56.100 0.173 0.000 0.849 85 R CB 1.059 31.420 30.300 0.101 0.000 1.128 85 R HN 0.721 nan 8.270 nan 0.000 0.448 86 E N 1.661 122.092 120.200 0.385 0.000 2.606 86 E HA -0.091 4.259 4.350 0.001 0.000 0.248 86 E C -0.322 176.283 176.600 0.008 0.000 1.005 86 E CA 0.770 57.246 56.400 0.126 0.000 0.946 86 E CB 0.751 30.472 29.700 0.035 0.000 0.928 86 E HN 0.344 nan 8.360 nan 0.000 0.494 87 T N 2.281 116.798 114.554 -0.063 0.000 2.817 87 T HA 0.257 4.608 4.350 0.001 0.000 0.293 87 T C 0.454 175.122 174.700 -0.053 0.000 0.964 87 T CA -0.437 61.645 62.100 -0.030 0.000 1.085 87 T CB 0.661 69.517 68.868 -0.020 0.000 0.921 87 T HN 0.495 nan 8.240 nan 0.000 0.502 88 G N 2.947 111.732 108.800 -0.026 0.000 2.209 88 G HA2 0.384 4.344 3.960 0.001 0.000 0.271 88 G HA3 0.384 4.344 3.960 0.001 0.000 0.271 88 G C 0.718 175.599 174.900 -0.033 0.000 1.111 88 G CA 0.351 45.436 45.100 -0.026 0.000 1.092 88 G HN 1.176 nan 8.290 nan 0.000 0.416 89 S N 0.938 116.611 115.700 -0.044 0.000 4.529 89 S HA -0.165 4.306 4.470 0.001 0.000 0.146 89 S C 0.954 175.515 174.600 -0.064 0.000 0.962 89 S CA 0.753 58.926 58.200 -0.044 0.000 1.211 89 S CB -1.379 61.797 63.200 -0.039 0.000 0.974 89 S HN 1.370 nan 8.310 nan 0.000 0.442 90 S N 2.070 117.712 115.700 -0.097 0.000 2.629 90 S HA 0.410 4.880 4.470 0.001 0.000 0.302 90 S C -0.576 173.969 174.600 -0.092 0.000 1.244 90 S CA 0.517 58.631 58.200 -0.143 0.000 1.098 90 S CB 0.021 63.055 63.200 -0.276 0.000 0.858 90 S HN 0.446 nan 8.310 nan 0.000 0.502 91 K N 4.366 124.720 120.400 -0.076 0.000 2.535 91 K HA 0.271 4.591 4.320 0.001 0.000 0.253 91 K C -1.337 175.233 176.600 -0.050 0.000 0.953 91 K CA -0.631 55.627 56.287 -0.050 0.000 0.863 91 K CB 0.857 33.319 32.500 -0.063 0.000 1.111 91 K HN 0.650 nan 8.250 nan 0.000 0.431 92 Y N 6.489 126.760 120.300 -0.049 0.000 2.605 92 Y HA 0.116 4.667 4.550 0.001 0.000 0.336 92 Y C -1.356 174.530 175.900 -0.022 0.000 1.111 92 Y CA -1.577 56.504 58.100 -0.031 0.000 1.422 92 Y CB 0.689 39.139 38.460 -0.017 0.000 1.193 92 Y HN 0.630 nan 8.280 nan 0.000 0.526 93 P HA -0.127 nan 4.420 nan 0.000 0.212 93 P C -0.728 176.368 177.300 -0.340 0.000 1.179 93 P CA 0.939 63.390 63.100 -1.081 0.000 0.898 93 P CB -0.017 31.279 31.700 -0.672 0.000 0.775 94 N N 0.873 119.449 118.700 -0.207 0.000 2.605 94 N HA 0.131 4.871 4.740 0.001 0.000 0.282 94 N C -0.215 175.252 175.510 -0.071 0.000 1.206 94 N CA -0.314 52.681 53.050 -0.092 0.000 1.074 94 N CB -0.469 37.964 38.487 -0.090 0.000 1.434 94 N HN 0.079 nan 8.380 nan 0.000 0.506 95 c N 1.383 119.962 118.600 -0.035 0.000 2.459 95 c HA 0.794 5.364 4.570 0.001 0.000 0.374 95 c C 0.861 174.862 174.090 -0.148 0.000 1.241 95 c CA -0.562 55.697 56.329 -0.116 0.000 2.352 95 c CB 0.501 42.954 42.510 -0.096 0.000 2.490 95 c HN 0.794 nan 8.230 nan 0.000 0.583 96 A N 1.569 124.178 122.820 -0.352 0.000 2.515 96 A HA 0.909 5.229 4.320 0.001 0.000 0.298 96 A C -1.700 175.650 177.584 -0.390 0.000 1.059 96 A CA -0.387 51.505 52.037 -0.242 0.000 0.698 96 A CB 0.978 19.908 19.000 -0.116 0.000 1.289 96 A HN 0.830 nan 8.150 nan 0.000 0.404 97 Y N -0.199 120.117 120.300 0.027 0.000 2.552 97 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 97 Y C -0.201 175.724 175.900 0.042 0.000 1.094 97 Y CA -0.921 57.198 58.100 0.031 0.000 1.028 97 Y CB 2.083 40.561 38.460 0.030 0.000 1.321 97 Y HN 0.616 nan 8.280 nan 0.000 0.456 98 K N 1.414 121.936 120.400 0.204 0.000 2.285 98 K HA 0.363 4.683 4.320 0.001 0.000 0.286 98 K C -0.756 175.930 176.600 0.143 0.000 1.072 98 K CA -0.166 56.207 56.287 0.143 0.000 0.913 98 K CB 0.537 33.097 32.500 0.101 0.000 1.067 98 K HN 0.620 nan 8.250 nan 0.000 0.479 99 T N 4.356 119.001 114.554 0.152 0.000 2.750 99 T HA 0.149 4.499 4.350 0.001 0.000 0.286 99 T C -0.459 174.318 174.700 0.129 0.000 0.911 99 T CA -0.181 62.026 62.100 0.178 0.000 1.130 99 T CB -0.043 68.962 68.868 0.229 0.000 0.873 99 T HN 0.577 nan 8.240 nan 0.000 0.536 100 T N 3.544 118.169 114.554 0.118 0.000 2.792 100 T HA 0.505 4.856 4.350 0.001 0.000 0.280 100 T C -0.327 174.428 174.700 0.093 0.000 0.990 100 T CA -0.977 61.175 62.100 0.086 0.000 0.960 100 T CB 1.773 70.683 68.868 0.070 0.000 0.939 100 T HN 0.446 nan 8.240 nan 0.000 0.439 101 Q N 1.929 121.769 119.800 0.067 0.000 2.274 101 Q HA 0.783 5.123 4.340 0.001 0.000 0.260 101 Q C -1.348 174.688 176.000 0.060 0.000 0.974 101 Q CA -0.657 55.185 55.803 0.066 0.000 0.876 101 Q CB 1.506 30.247 28.738 0.005 0.000 1.297 101 Q HN 0.978 nan 8.270 nan 0.000 0.446 102 A N 3.382 126.249 122.820 0.079 0.000 2.612 102 A HA 0.680 5.000 4.320 0.001 0.000 0.293 102 A C -1.522 176.114 177.584 0.087 0.000 1.075 102 A CA -0.862 51.217 52.037 0.071 0.000 0.680 102 A CB 1.517 20.560 19.000 0.073 0.000 1.279 102 A HN 0.703 nan 8.150 nan 0.000 0.411 103 N N 1.016 119.761 118.700 0.075 0.000 2.419 103 N HA 0.658 5.398 4.740 0.001 0.000 0.277 103 N C -0.602 174.968 175.510 0.100 0.000 1.006 103 N CA -0.039 53.067 53.050 0.092 0.000 0.923 103 N CB 1.015 39.547 38.487 0.075 0.000 1.140 103 N HN 0.607 nan 8.380 nan 0.000 0.488 104 K N 0.815 121.299 120.400 0.141 0.000 2.499 104 K HA 0.342 4.662 4.320 0.001 0.000 0.284 104 K C -1.315 175.460 176.600 0.292 0.000 1.039 104 K CA -0.770 55.602 56.287 0.141 0.000 0.873 104 K CB 1.024 33.591 32.500 0.112 0.000 1.545 104 K HN 0.462 nan 8.250 nan 0.000 0.402 105 H N 0.586 119.692 119.070 0.059 0.000 2.502 105 H HA 0.498 5.054 4.556 0.000 0.000 0.338 105 H C -0.372 174.979 175.328 0.038 0.000 1.155 105 H CA -0.689 55.392 56.048 0.054 0.000 1.237 105 H CB 0.661 30.451 29.762 0.046 0.000 1.534 105 H HN 0.435 nan 8.280 nan 0.000 0.523 106 I N -0.364 120.270 120.570 0.107 0.000 2.689 106 I HA 0.481 4.651 4.170 0.001 0.000 0.299 106 I C -1.131 174.904 176.117 -0.138 0.000 1.059 106 I CA -0.958 60.327 61.300 -0.025 0.000 1.055 106 I CB 1.343 39.398 38.000 0.091 0.000 1.243 106 I HN 0.128 nan 8.210 nan 0.000 0.425 107 I N 5.699 126.082 120.570 -0.311 0.000 2.436 107 I HA 0.732 4.902 4.170 0.001 0.000 0.289 107 I C -0.135 175.716 176.117 -0.443 0.000 1.010 107 I CA -0.995 60.146 61.300 -0.265 0.000 1.098 107 I CB 1.580 39.460 38.000 -0.201 0.000 1.266 107 I HN 0.645 nan 8.210 nan 0.000 0.434 108 V N 2.101 121.845 119.914 -0.284 0.000 2.876 108 V HA 1.012 5.132 4.120 0.001 0.000 0.312 108 V C -0.079 175.948 176.094 -0.112 0.000 1.085 108 V CA -1.018 61.126 62.300 -0.260 0.000 0.945 108 V CB 1.585 33.272 31.823 -0.226 0.000 1.017 108 V HN 0.909 nan 8.190 nan 0.000 0.428 109 A N 2.678 125.468 122.820 -0.050 0.000 2.328 109 A HA 0.730 5.051 4.320 0.001 0.000 0.284 109 A C 0.065 177.570 177.584 -0.132 0.000 1.160 109 A CA -0.217 51.819 52.037 -0.001 0.000 0.818 109 A CB 0.097 19.185 19.000 0.147 0.000 1.087 109 A HN 1.204 nan 8.150 nan 0.000 0.504 110 c N 1.667 120.154 118.600 -0.189 0.000 2.529 110 c HA 0.941 5.511 4.570 0.001 0.000 0.329 110 c C -0.052 173.805 174.090 -0.387 0.000 1.194 110 c CA -0.404 55.615 56.329 -0.516 0.000 1.779 110 c CB 1.152 42.930 42.510 -1.221 0.000 2.322 110 c HN 1.026 nan 8.230 nan 0.000 0.500 111 E N 0.602 120.573 120.200 -0.382 0.000 2.417 111 E HA 0.566 4.917 4.350 0.001 0.000 0.280 111 E C -0.379 176.259 176.600 0.064 0.000 1.112 111 E CA -0.134 56.267 56.400 0.001 0.000 0.863 111 E CB 1.011 30.747 29.700 0.060 0.000 1.346 111 E HN 1.699 nan 8.360 nan 0.000 0.443 112 G N 0.785 109.699 108.800 0.190 0.000 2.582 112 G HA2 -0.153 3.807 3.960 0.001 0.000 0.222 112 G HA3 -0.153 3.807 3.960 0.001 0.000 0.222 112 G C -1.303 173.677 174.900 0.133 0.000 1.311 112 G CA -0.287 44.885 45.100 0.119 0.000 0.915 112 G HN 0.758 nan 8.290 nan 0.000 0.528 113 N N 1.112 119.854 118.700 0.069 0.000 2.443 113 N HA 0.668 5.408 4.740 0.001 0.000 0.269 113 N C -2.071 173.462 175.510 0.037 0.000 0.985 113 N CA -1.158 51.920 53.050 0.047 0.000 0.921 113 N CB 1.311 39.812 38.487 0.023 0.000 1.195 113 N HN 0.580 nan 8.380 nan 0.000 0.492 114 P HA 0.074 nan 4.420 nan 0.000 0.274 114 P C -1.265 176.101 177.300 0.109 0.000 1.256 114 P CA -0.191 62.941 63.100 0.055 0.000 0.795 114 P CB 0.400 32.117 31.700 0.029 0.000 1.038 115 Y N 1.037 121.299 120.300 -0.063 0.000 2.359 115 Y HA 0.410 4.960 4.550 0.000 0.000 0.334 115 Y C 0.253 176.087 175.900 -0.110 0.000 1.058 115 Y CA -0.192 57.858 58.100 -0.085 0.000 1.244 115 Y CB 0.042 38.438 38.460 -0.107 0.000 1.187 115 Y HN 0.200 nan 8.280 nan 0.000 0.510 116 V N 3.368 123.135 119.914 -0.245 0.000 3.232 116 V HA 0.681 4.802 4.120 0.001 0.000 0.303 116 V C -3.104 172.729 176.094 -0.434 0.000 1.311 116 V CA -2.989 59.142 62.300 -0.281 0.000 1.061 116 V CB 1.954 33.684 31.823 -0.154 0.000 1.085 116 V HN 0.516 nan 8.190 nan 0.000 0.447 117 P HA 0.414 nan 4.420 nan 0.000 0.282 117 P C 0.535 177.419 177.300 -0.693 0.000 1.262 117 P CA 0.033 62.660 63.100 -0.789 0.000 0.773 117 P CB 1.267 32.161 31.700 -1.342 0.000 0.879 118 V N 0.208 119.925 119.914 -0.328 0.000 3.379 118 V HA 0.245 4.365 4.120 0.001 0.000 0.249 118 V C 0.408 176.680 176.094 0.298 0.000 1.184 118 V CA 0.716 63.021 62.300 0.009 0.000 1.106 118 V CB -1.007 30.828 31.823 0.020 0.000 0.826 118 V HN 0.483 nan 8.190 nan 0.000 0.465 119 H N -0.093 119.046 119.070 0.115 0.000 2.658 119 H HA 0.578 5.135 4.556 0.001 0.000 0.337 119 H C -1.470 173.983 175.328 0.209 0.000 1.009 119 H CA -1.366 54.800 56.048 0.195 0.000 1.231 119 H CB 1.498 31.291 29.762 0.051 0.000 1.508 119 H HN 0.197 nan 8.280 nan 0.000 0.517 120 F N 4.707 124.513 119.950 -0.241 0.000 2.424 120 F HA 0.180 4.707 4.527 0.000 0.000 0.356 120 F C 0.555 175.883 175.800 -0.786 0.000 1.110 120 F CA 0.018 57.725 58.000 -0.488 0.000 1.161 120 F CB 0.919 39.209 39.000 -1.183 0.000 1.115 120 F HN 0.787 nan 8.300 nan 0.000 0.507 121 D N 3.514 123.313 120.400 -1.002 0.000 2.566 121 D HA 0.395 5.035 4.640 0.001 0.000 0.253 121 D C -0.303 175.773 176.300 -0.374 0.000 0.992 121 D CA 0.971 54.539 54.000 -0.721 0.000 0.940 121 D CB 0.498 41.077 40.800 -0.370 0.000 1.095 121 D HN 0.579 nan 8.370 nan 0.000 0.480 122 A N -1.016 121.543 122.820 -0.436 0.000 2.581 122 A HA 0.676 4.996 4.320 0.001 0.000 0.290 122 A C -1.330 176.129 177.584 -0.208 0.000 1.119 122 A CA -0.258 51.656 52.037 -0.205 0.000 0.670 122 A CB 1.131 20.063 19.000 -0.113 0.000 1.280 122 A HN 0.202 nan 8.150 nan 0.000 0.425 123 S N -1.065 114.621 115.700 -0.023 0.000 2.570 123 S HA 0.885 5.355 4.470 0.001 0.000 0.286 123 S C -0.875 173.746 174.600 0.035 0.000 1.099 123 S CA -0.628 57.599 58.200 0.045 0.000 0.913 123 S CB 1.492 64.777 63.200 0.141 0.000 1.085 123 S HN 1.667 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.941 119.914 0.045 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 124 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556