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 1qhc_1_B 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 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.783 121.994 120.200 0.018 0.000 2.324 2 E HA 0.064 4.455 4.350 0.069 0.000 0.271 2 E C -0.425 176.194 176.600 0.031 0.000 1.028 2 E CA -0.171 56.243 56.400 0.024 0.000 0.890 2 E CB 0.701 30.414 29.700 0.022 0.000 1.004 2 E HN 0.499 nan 8.360 nan 0.000 0.431 3 T N 1.406 115.981 114.554 0.035 0.000 2.860 3 T HA 0.234 4.625 4.350 0.069 0.000 0.299 3 T C 1.202 175.936 174.700 0.056 0.000 1.045 3 T CA -0.182 61.942 62.100 0.040 0.000 1.071 3 T CB 1.522 70.412 68.868 0.038 0.000 0.985 3 T HN 0.504 nan 8.240 nan 0.000 0.537 4 A N 1.367 124.223 122.820 0.059 0.000 1.972 4 A HA 0.213 4.574 4.320 0.069 0.000 0.219 4 A C 2.600 180.256 177.584 0.120 0.000 1.169 4 A CA 1.528 53.617 52.037 0.086 0.000 0.635 4 A CB -1.406 17.636 19.000 0.070 0.000 0.810 4 A HN 1.196 nan 8.150 nan 0.000 0.446 5 A N -0.144 122.727 122.820 0.084 0.000 1.898 5 A HA 0.217 4.578 4.320 0.069 0.000 0.216 5 A C 2.466 180.141 177.584 0.153 0.000 1.181 5 A CA 1.840 53.934 52.037 0.095 0.000 0.620 5 A CB -0.882 18.141 19.000 0.039 0.000 0.819 5 A HN 0.981 nan 8.150 nan 0.000 0.442 6 A N -0.131 122.752 122.820 0.105 0.000 1.930 6 A HA -0.121 4.240 4.320 0.069 0.000 0.217 6 A C 2.102 179.740 177.584 0.090 0.000 1.175 6 A CA 1.924 54.015 52.037 0.089 0.000 0.627 6 A CB -0.396 18.637 19.000 0.056 0.000 0.815 6 A HN 0.558 nan 8.150 nan 0.000 0.443 7 K N -1.432 119.025 120.400 0.095 0.000 2.097 7 K HA -0.120 4.241 4.320 0.069 0.000 0.205 7 K C 1.735 178.376 176.600 0.069 0.000 1.050 7 K CA 1.461 57.786 56.287 0.063 0.000 0.938 7 K CB -0.338 32.204 32.500 0.070 0.000 0.718 7 K HN 0.384 nan 8.250 nan 0.000 0.442 8 F N 2.118 122.098 119.950 0.050 0.000 2.134 8 F HA -0.131 4.431 4.527 0.059 0.000 0.299 8 F C 1.747 177.594 175.800 0.079 0.000 1.097 8 F CA 1.676 59.747 58.000 0.119 0.000 1.264 8 F CB 0.048 39.128 39.000 0.132 0.000 1.001 8 F HN 0.119 nan 8.300 nan 0.000 0.479 9 E N -0.035 120.271 120.200 0.177 0.000 2.072 9 E HA -0.247 4.144 4.350 0.069 0.000 0.191 9 E C 2.302 178.876 176.600 -0.044 0.000 0.985 9 E CA 1.110 57.560 56.400 0.084 0.000 0.801 9 E CB -0.318 29.467 29.700 0.141 0.000 0.750 9 E HN 0.411 nan 8.360 nan 0.000 0.452 10 R N 1.100 121.571 120.500 -0.048 0.000 2.081 10 R HA -0.166 4.216 4.340 0.069 0.000 0.235 10 R C 2.086 178.300 176.300 -0.145 0.000 1.131 10 R CA 1.543 57.604 56.100 -0.065 0.000 0.960 10 R CB 0.086 30.357 30.300 -0.048 0.000 0.856 10 R HN 0.195 nan 8.270 nan 0.000 0.436 11 Q N -1.485 118.105 119.800 -0.350 0.000 2.212 11 Q HA -0.051 4.330 4.340 0.069 0.000 0.199 11 Q C 0.943 176.309 176.000 -1.056 0.000 0.950 11 Q CA 0.779 56.165 55.803 -0.696 0.000 0.863 11 Q CB 0.466 28.609 28.738 -0.990 0.000 0.944 11 Q HN 0.590 nan 8.270 nan 0.000 0.465 12 H N -1.806 116.922 119.070 -0.571 0.000 3.170 12 H HA 0.269 4.871 4.556 0.078 0.000 0.264 12 H C 0.081 175.222 175.328 -0.313 0.000 1.113 12 H CA 0.014 55.650 56.048 -0.687 0.000 1.194 12 H CB 0.922 30.040 29.762 -1.073 0.000 1.553 12 H HN 0.087 nan 8.280 nan 0.000 0.538 13 M N 1.324 120.890 119.600 -0.057 0.000 2.238 13 M HA 0.222 4.743 4.480 0.069 0.000 0.350 13 M C -0.527 175.848 176.300 0.126 0.000 1.138 13 M CA -0.260 55.078 55.300 0.064 0.000 1.040 13 M CB 1.687 34.337 32.600 0.082 0.000 1.639 13 M HN -0.033 nan 8.290 nan 0.000 0.451 14 D N 0.924 121.401 120.400 0.128 0.000 2.714 14 D HA 0.301 4.982 4.640 0.069 0.000 0.264 14 D C 0.343 176.754 176.300 0.184 0.000 1.231 14 D CA 0.047 54.129 54.000 0.136 0.000 0.802 14 D CB 0.766 41.659 40.800 0.155 0.000 1.319 14 D HN 0.435 nan 8.370 nan 0.000 0.528 15 S N -0.419 115.356 115.700 0.125 0.000 2.382 15 S HA -0.080 4.431 4.470 0.069 0.000 0.228 15 S C 1.089 175.748 174.600 0.099 0.000 1.027 15 S CA 0.617 58.886 58.200 0.115 0.000 0.991 15 S CB 0.078 63.328 63.200 0.083 0.000 0.823 15 S HN 0.373 nan 8.310 nan 0.000 0.469 16 S N 2.156 117.903 115.700 0.078 0.000 4.175 16 S HA 0.358 4.869 4.470 0.069 0.000 0.193 16 S C -0.225 174.397 174.600 0.037 0.000 1.373 16 S CA 0.014 58.242 58.200 0.047 0.000 0.908 16 S CB -0.302 62.916 63.200 0.029 0.000 1.547 16 S HN 0.339 nan 8.310 nan 0.000 0.440 17 T N 0.151 114.716 114.554 0.018 0.000 3.353 17 T HA 0.011 4.402 4.350 0.069 0.000 0.420 17 T C 0.675 175.293 174.700 -0.136 0.000 1.673 17 T CA -0.647 61.406 62.100 -0.078 0.000 1.085 17 T CB 0.398 69.191 68.868 -0.125 0.000 1.616 17 T HN 0.261 nan 8.240 nan 0.000 0.467 18 S N 0.814 116.410 115.700 -0.173 0.000 2.478 18 S HA 0.624 5.135 4.470 0.069 0.000 0.222 18 S C 0.793 175.226 174.600 -0.278 0.000 1.008 18 S CA 0.347 58.463 58.200 -0.141 0.000 0.928 18 S CB 0.323 63.471 63.200 -0.087 0.000 0.781 18 S HN 1.252 nan 8.310 nan 0.000 0.518 19 A N 0.369 122.890 122.820 -0.498 0.000 2.566 19 A HA 0.768 5.130 4.320 0.069 0.000 0.290 19 A C -1.200 175.974 177.584 -0.682 0.000 1.071 19 A CA -0.484 51.206 52.037 -0.577 0.000 0.658 19 A CB 0.144 18.993 19.000 -0.252 0.000 1.285 19 A HN 0.643 nan 8.150 nan 0.000 0.427 20 A N 0.849 123.310 122.820 -0.598 0.000 2.454 20 A HA 0.571 4.932 4.320 0.069 0.000 0.260 20 A C 0.899 178.269 177.584 -0.355 0.000 1.106 20 A CA 0.529 52.152 52.037 -0.690 0.000 0.780 20 A CB -0.462 18.196 19.000 -0.570 0.000 1.044 20 A HN 1.484 nan 8.150 nan 0.000 0.498 21 S N 2.166 117.702 115.700 -0.272 0.000 2.720 21 S HA 0.184 4.695 4.470 0.069 0.000 0.161 21 S C 0.959 175.537 174.600 -0.036 0.000 0.936 21 S CA 0.240 58.373 58.200 -0.111 0.000 1.419 21 S CB -1.075 62.085 63.200 -0.066 0.000 0.608 21 S HN 1.191 nan 8.310 nan 0.000 0.465 22 S N 2.528 118.240 115.700 0.020 0.000 2.553 22 S HA 0.022 4.534 4.470 0.069 0.000 0.293 22 S C 1.039 175.682 174.600 0.071 0.000 1.296 22 S CA 0.020 58.247 58.200 0.045 0.000 1.046 22 S CB 0.081 63.316 63.200 0.059 0.000 0.810 22 S HN 0.705 nan 8.310 nan 0.000 0.505 23 S N 0.283 116.017 115.700 0.057 0.000 2.603 23 S HA -0.031 4.480 4.470 0.069 0.000 0.229 23 S C 1.129 175.787 174.600 0.097 0.000 0.972 23 S CA 0.361 58.603 58.200 0.070 0.000 0.935 23 S CB -0.555 62.675 63.200 0.049 0.000 0.769 23 S HN 0.819 nan 8.310 nan 0.000 0.536 24 N N 0.066 118.823 118.700 0.096 0.000 2.299 24 N HA 0.006 4.788 4.740 0.069 0.000 0.187 24 N C 1.143 176.712 175.510 0.098 0.000 1.099 24 N CA -0.010 53.092 53.050 0.086 0.000 0.867 24 N CB -0.107 38.411 38.487 0.051 0.000 0.974 24 N HN 0.527 nan 8.380 nan 0.000 0.477 25 Y N 1.366 121.659 120.300 -0.012 0.000 2.132 25 Y HA -0.361 4.227 4.550 0.064 0.000 0.280 25 Y C 2.414 178.274 175.900 -0.065 0.000 1.193 25 Y CA 1.873 59.944 58.100 -0.049 0.000 1.157 25 Y CB -0.524 37.907 38.460 -0.049 0.000 0.966 25 Y HN 0.128 nan 8.280 nan 0.000 0.511 26 c N 0.564 119.212 118.600 0.079 0.000 2.457 26 c HA -0.140 4.471 4.570 0.069 0.000 0.278 26 c C 2.474 176.505 174.090 -0.099 0.000 1.309 26 c CA 1.108 57.414 56.329 -0.037 0.000 1.735 26 c CB -1.290 41.294 42.510 0.124 0.000 1.992 26 c HN 0.641 nan 8.230 nan 0.000 0.493 27 N N 0.792 119.522 118.700 0.050 0.000 2.120 27 N HA -0.129 4.652 4.740 0.069 0.000 0.188 27 N C 1.796 177.293 175.510 -0.021 0.000 1.024 27 N CA 1.341 54.456 53.050 0.109 0.000 0.852 27 N CB -0.472 38.081 38.487 0.110 0.000 1.003 27 N HN 0.495 nan 8.380 nan 0.000 0.424 28 Q N 0.034 119.768 119.800 -0.110 0.000 2.020 28 Q HA 0.134 4.515 4.340 0.069 0.000 0.198 28 Q C 2.013 177.858 176.000 -0.257 0.000 0.974 28 Q CA 0.910 56.619 55.803 -0.157 0.000 0.829 28 Q CB -0.270 28.372 28.738 -0.160 0.000 0.894 28 Q HN 0.204 nan 8.270 nan 0.000 0.433 29 M N -0.477 118.838 119.600 -0.475 0.000 2.080 29 M HA -0.156 4.365 4.480 0.069 0.000 0.260 29 M C 1.879 177.988 176.300 -0.318 0.000 1.068 29 M CA 1.484 56.415 55.300 -0.615 0.000 1.109 29 M CB -0.886 30.962 32.600 -1.254 0.000 1.342 29 M HN 0.280 nan 8.290 nan 0.000 0.405 30 M N -0.199 119.259 119.600 -0.236 0.000 2.106 30 M HA -0.223 4.298 4.480 0.069 0.000 0.259 30 M C 2.098 178.360 176.300 -0.065 0.000 1.068 30 M CA 1.695 56.906 55.300 -0.148 0.000 1.100 30 M CB -1.411 30.962 32.600 -0.379 0.000 1.351 30 M HN 0.305 nan 8.290 nan 0.000 0.404 31 K N -0.072 120.296 120.400 -0.053 0.000 2.007 31 K HA -0.112 4.249 4.320 0.069 0.000 0.206 31 K C 2.160 178.734 176.600 -0.042 0.000 1.047 31 K CA 1.764 58.042 56.287 -0.015 0.000 0.937 31 K CB -0.210 32.285 32.500 -0.007 0.000 0.718 31 K HN 0.248 nan 8.250 nan 0.000 0.438 32 S N 0.247 115.894 115.700 -0.088 0.000 2.440 32 S HA -0.080 4.431 4.470 0.069 0.000 0.238 32 S C 1.377 175.933 174.600 -0.075 0.000 1.010 32 S CA 0.666 58.811 58.200 -0.091 0.000 0.972 32 S CB -0.173 62.943 63.200 -0.140 0.000 0.774 32 S HN 0.283 nan 8.310 nan 0.000 0.501 33 R N 1.135 121.596 120.500 -0.065 0.000 2.466 33 R HA 0.290 4.672 4.340 0.069 0.000 0.279 33 R C -0.032 176.250 176.300 -0.031 0.000 0.976 33 R CA 0.031 56.109 56.100 -0.037 0.000 1.081 33 R CB -0.883 29.421 30.300 0.006 0.000 1.215 33 R HN 0.423 nan 8.270 nan 0.000 0.546 34 N N 0.563 119.250 118.700 -0.022 0.000 2.747 34 N HA -0.168 4.613 4.740 0.069 0.000 0.249 34 N C 0.288 175.795 175.510 -0.006 0.000 1.107 34 N CA 0.595 53.641 53.050 -0.007 0.000 0.707 34 N CB -1.519 36.962 38.487 -0.010 0.000 1.054 34 N HN 0.305 nan 8.380 nan 0.000 0.555 35 L N -0.441 120.777 121.223 -0.008 0.000 2.607 35 L HA 0.129 4.510 4.340 0.069 0.000 0.228 35 L C 1.543 178.443 176.870 0.049 0.000 1.123 35 L CA 1.200 56.032 54.840 -0.012 0.000 0.890 35 L CB 0.062 42.083 42.059 -0.064 0.000 1.103 35 L HN 0.305 nan 8.230 nan 0.000 0.468 36 T N -6.099 108.509 114.554 0.089 0.000 3.170 36 T HA 0.096 4.488 4.350 0.069 0.000 0.288 36 T C 1.458 176.280 174.700 0.204 0.000 0.992 36 T CA -0.454 61.749 62.100 0.172 0.000 0.909 36 T CB 0.335 69.337 68.868 0.223 0.000 1.133 36 T HN -0.121 nan 8.240 nan 0.000 0.530 37 K N 2.292 122.765 120.400 0.121 0.000 2.001 37 K HA -0.170 4.191 4.320 0.069 0.000 0.214 37 K C 0.697 177.405 176.600 0.180 0.000 1.050 37 K CA 2.597 58.963 56.287 0.131 0.000 0.934 37 K CB -0.240 32.294 32.500 0.057 0.000 0.718 37 K HN 0.615 nan 8.250 nan 0.000 0.443 38 D N -1.350 119.031 120.400 -0.032 0.000 2.454 38 D HA 0.055 4.737 4.640 0.069 0.000 0.214 38 D C 0.009 175.738 176.300 -0.951 0.000 1.088 38 D CA -0.136 53.675 54.000 -0.316 0.000 0.855 38 D CB 0.480 41.176 40.800 -0.174 0.000 1.025 38 D HN 0.192 nan 8.370 nan 0.000 0.502 39 R N -0.819 119.351 120.500 -0.551 0.000 2.692 39 R HA 0.573 4.955 4.340 0.069 0.000 0.269 39 R C -1.535 174.716 176.300 -0.081 0.000 1.030 39 R CA -0.885 54.939 56.100 -0.459 0.000 0.882 39 R CB 0.451 30.586 30.300 -0.274 0.000 1.250 39 R HN -0.124 nan 8.270 nan 0.000 0.465 40 c N 1.753 120.371 118.600 0.031 0.000 2.464 40 c HA 0.246 4.857 4.570 0.069 0.000 0.370 40 c C 0.557 174.726 174.090 0.133 0.000 1.267 40 c CA -0.388 56.026 56.329 0.141 0.000 1.781 40 c CB -0.414 42.138 42.510 0.070 0.000 2.431 40 c HN 0.756 nan 8.230 nan 0.000 0.556 41 K N 6.274 126.782 120.400 0.180 0.000 2.402 41 K HA 0.076 4.437 4.320 0.069 0.000 0.285 41 K C -1.101 175.633 176.600 0.224 0.000 1.054 41 K CA -0.731 55.629 56.287 0.121 0.000 1.001 41 K CB 0.785 33.311 32.500 0.043 0.000 0.946 41 K HN 0.403 nan 8.250 nan 0.000 0.473 42 P HA -0.133 nan 4.420 nan 0.000 0.216 42 P C -0.291 177.124 177.300 0.190 0.000 1.153 42 P CA 0.778 63.969 63.100 0.152 0.000 0.848 42 P CB 0.233 31.976 31.700 0.073 0.000 0.787 43 V N -0.255 119.722 119.914 0.106 0.000 2.709 43 V HA 0.535 4.697 4.120 0.069 0.000 0.308 43 V C -0.659 175.406 176.094 -0.048 0.000 1.062 43 V CA -0.585 61.746 62.300 0.052 0.000 0.901 43 V CB 1.689 33.536 31.823 0.040 0.000 1.003 43 V HN 0.020 nan 8.190 nan 0.000 0.425 44 N N 1.090 119.705 118.700 -0.142 0.000 2.431 44 N HA 0.559 5.341 4.740 0.069 0.000 0.275 44 N C -1.253 173.989 175.510 -0.446 0.000 1.091 44 N CA -0.275 52.578 53.050 -0.328 0.000 0.922 44 N CB 2.345 40.551 38.487 -0.468 0.000 1.666 44 N HN 0.653 nan 8.380 nan 0.000 0.484 45 T N 2.553 116.730 114.554 -0.629 0.000 2.797 45 T HA 0.535 4.926 4.350 0.069 0.000 0.279 45 T C -0.976 173.250 174.700 -0.790 0.000 0.991 45 T CA -0.175 61.511 62.100 -0.691 0.000 0.979 45 T CB 0.225 68.450 68.868 -1.071 0.000 0.943 45 T HN 0.234 nan 8.240 nan 0.000 0.444 46 F N 1.633 121.411 119.950 -0.286 0.000 2.469 46 F HA 0.592 5.168 4.527 0.082 0.000 0.332 46 F C 0.041 175.581 175.800 -0.434 0.000 1.103 46 F CA -1.033 56.795 58.000 -0.287 0.000 0.979 46 F CB 1.490 40.404 39.000 -0.143 0.000 1.137 46 F HN 0.185 nan 8.300 nan 0.000 0.463 47 V N 3.121 122.932 119.914 -0.171 0.000 2.435 47 V HA 0.262 4.423 4.120 0.069 0.000 0.290 47 V C -0.212 175.756 176.094 -0.210 0.000 1.030 47 V CA -0.843 61.351 62.300 -0.178 0.000 0.881 47 V CB 1.186 33.033 31.823 0.040 0.000 0.983 47 V HN 0.650 nan 8.190 nan 0.000 0.445 48 H N 3.644 122.767 119.070 0.087 0.000 2.452 48 H HA 0.507 5.107 4.556 0.072 0.000 0.240 48 H C -0.233 175.125 175.328 0.050 0.000 1.498 48 H CA -0.248 55.834 56.048 0.057 0.000 1.142 48 H CB 0.361 30.131 29.762 0.013 0.000 1.599 48 H HN 0.628 nan 8.280 nan 0.000 0.527 49 E N 0.752 121.031 120.200 0.132 0.000 2.423 49 E HA 0.239 4.630 4.350 0.069 0.000 0.269 49 E C 0.005 176.662 176.600 0.094 0.000 0.948 49 E CA -0.800 55.662 56.400 0.103 0.000 0.802 49 E CB 2.042 31.795 29.700 0.088 0.000 1.339 49 E HN 0.341 nan 8.360 nan 0.000 0.445 50 S N 0.128 115.873 115.700 0.075 0.000 2.585 50 S HA 0.050 4.561 4.470 0.069 0.000 0.273 50 S C 1.169 175.814 174.600 0.075 0.000 1.339 50 S CA -0.531 57.710 58.200 0.068 0.000 1.028 50 S CB 0.640 63.871 63.200 0.052 0.000 0.906 50 S HN 0.520 nan 8.310 nan 0.000 0.528 51 L N 2.740 124.010 121.223 0.077 0.000 2.079 51 L HA -0.007 4.374 4.340 0.069 0.000 0.210 51 L C 2.592 179.497 176.870 0.060 0.000 1.081 51 L CA 2.400 57.291 54.840 0.086 0.000 0.752 51 L CB -1.529 40.579 42.059 0.081 0.000 0.896 51 L HN 0.971 nan 8.230 nan 0.000 0.433 52 A N -0.994 121.853 122.820 0.044 0.000 1.902 52 A HA -0.228 4.134 4.320 0.069 0.000 0.217 52 A C 2.004 179.603 177.584 0.024 0.000 1.181 52 A CA 1.927 53.981 52.037 0.028 0.000 0.623 52 A CB -0.789 18.226 19.000 0.026 0.000 0.818 52 A HN 0.502 nan 8.150 nan 0.000 0.443 53 D N -0.481 119.940 120.400 0.035 0.000 2.117 53 D HA -0.080 4.601 4.640 0.069 0.000 0.198 53 D C 2.037 178.354 176.300 0.028 0.000 0.982 53 D CA 1.341 55.361 54.000 0.033 0.000 0.828 53 D CB -0.301 40.526 40.800 0.045 0.000 0.967 53 D HN 0.206 nan 8.370 nan 0.000 0.464 54 V N 0.729 120.672 119.914 0.049 0.000 2.427 54 V HA -0.218 3.943 4.120 0.069 0.000 0.248 54 V C 2.334 178.419 176.094 -0.014 0.000 1.051 54 V CA 1.456 63.788 62.300 0.054 0.000 1.048 54 V CB -0.504 31.404 31.823 0.140 0.000 0.666 54 V HN 0.218 nan 8.190 nan 0.000 0.456 55 Q N 0.001 119.789 119.800 -0.021 0.000 2.170 55 Q HA -0.125 4.256 4.340 0.069 0.000 0.203 55 Q C 2.358 178.302 176.000 -0.093 0.000 0.976 55 Q CA 1.508 57.266 55.803 -0.076 0.000 0.858 55 Q CB -0.386 28.325 28.738 -0.044 0.000 0.907 55 Q HN 0.672 nan 8.270 nan 0.000 0.433 56 A N 0.437 123.222 122.820 -0.059 0.000 2.070 56 A HA -0.103 4.258 4.320 0.069 0.000 0.220 56 A C 2.212 179.725 177.584 -0.120 0.000 1.159 56 A CA 0.869 52.867 52.037 -0.066 0.000 0.656 56 A CB -0.411 18.574 19.000 -0.025 0.000 0.800 56 A HN 0.206 nan 8.150 nan 0.000 0.453 57 V N -0.966 118.872 119.914 -0.127 0.000 2.594 57 V HA -0.292 3.869 4.120 0.069 0.000 0.253 57 V C 2.268 178.210 176.094 -0.252 0.000 1.069 57 V CA 1.766 63.971 62.300 -0.157 0.000 1.082 57 V CB -1.084 30.681 31.823 -0.096 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.642 119.035 118.600 -0.346 0.000 2.466 58 c HA -0.014 4.597 4.570 0.069 0.000 0.283 58 c C 2.347 175.966 174.090 -0.786 0.000 1.472 58 c CA 1.062 56.975 56.329 -0.693 0.000 1.765 58 c CB -1.609 40.613 42.510 -0.480 0.000 1.724 58 c HN 0.714 nan 8.230 nan 0.000 0.560 59 S N -1.583 113.871 115.700 -0.411 0.000 2.754 59 S HA 0.275 4.786 4.470 0.069 0.000 0.247 59 S C 0.125 174.616 174.600 -0.182 0.000 1.031 59 S CA -0.419 57.629 58.200 -0.253 0.000 1.014 59 S CB 0.072 63.199 63.200 -0.123 0.000 0.918 59 S HN 0.685 nan 8.310 nan 0.000 0.519 60 Q N 1.132 120.781 119.800 -0.251 0.000 3.079 60 Q HA 0.431 4.813 4.340 0.069 0.000 0.199 60 Q C -0.653 175.258 176.000 -0.149 0.000 1.156 60 Q CA -0.923 54.599 55.803 -0.468 0.000 0.442 60 Q CB 0.337 28.566 28.738 -0.849 0.000 5.300 60 Q HN 0.326 nan 8.270 nan 0.000 0.308 61 K N 2.179 122.423 120.400 -0.260 0.000 2.363 61 K HA 0.005 4.367 4.320 0.069 0.000 0.289 61 K C -0.489 176.141 176.600 0.050 0.000 1.063 61 K CA 0.123 56.441 56.287 0.052 0.000 0.967 61 K CB 0.024 32.585 32.500 0.102 0.000 0.987 61 K HN 0.365 nan 8.250 nan 0.000 0.473 62 N N 4.134 122.852 118.700 0.031 0.000 2.470 62 N HA 0.147 4.929 4.740 0.069 0.000 0.268 62 N C -0.764 174.620 175.510 -0.210 0.000 1.136 62 N CA -0.404 52.489 53.050 -0.262 0.000 0.961 62 N CB 0.740 39.142 38.487 -0.143 0.000 1.067 62 N HN 0.367 nan 8.380 nan 0.000 0.468 63 V N 0.215 119.956 119.914 -0.289 0.000 3.160 63 V HA 0.847 5.009 4.120 0.069 0.000 0.310 63 V C -0.238 175.744 176.094 -0.186 0.000 1.181 63 V CA -1.183 61.011 62.300 -0.176 0.000 1.047 63 V CB 0.936 32.681 31.823 -0.131 0.000 1.068 63 V HN 0.700 nan 8.190 nan 0.000 0.441 64 A N 0.267 123.014 122.820 -0.122 0.000 2.322 64 A HA 0.686 5.048 4.320 0.069 0.000 0.269 64 A C 0.286 177.813 177.584 -0.095 0.000 1.094 64 A CA -0.205 51.769 52.037 -0.105 0.000 0.807 64 A CB 0.249 19.206 19.000 -0.071 0.000 1.047 64 A HN 1.210 nan 8.150 nan 0.000 0.487 65 c N 0.853 119.403 118.600 -0.083 0.000 2.443 65 c HA 0.321 4.933 4.570 0.069 0.000 0.369 65 c C 2.140 176.209 174.090 -0.035 0.000 1.241 65 c CA -0.521 55.774 56.329 -0.056 0.000 2.413 65 c CB 0.701 43.179 42.510 -0.053 0.000 2.451 65 c HN 1.116 nan 8.230 nan 0.000 0.595 66 K N 1.627 122.023 120.400 -0.007 0.000 2.113 66 K HA -0.208 4.153 4.320 0.069 0.000 0.208 66 K C 1.711 178.303 176.600 -0.014 0.000 1.047 66 K CA 2.237 58.525 56.287 0.002 0.000 0.928 66 K CB -0.160 32.363 32.500 0.039 0.000 0.716 66 K HN 0.843 nan 8.250 nan 0.000 0.446 67 N N -0.714 117.967 118.700 -0.033 0.000 2.521 67 N HA -0.039 4.742 4.740 0.069 0.000 0.188 67 N C 1.026 176.510 175.510 -0.043 0.000 1.146 67 N CA 1.342 54.364 53.050 -0.047 0.000 0.893 67 N CB 0.403 38.840 38.487 -0.084 0.000 0.975 67 N HN 0.375 nan 8.380 nan 0.000 0.451 68 G N -0.733 108.041 108.800 -0.042 0.000 2.234 68 G HA2 -0.287 3.715 3.960 0.069 0.000 0.235 68 G HA3 -0.287 3.715 3.960 0.069 0.000 0.235 68 G C -0.082 174.791 174.900 -0.045 0.000 0.997 68 G CA 0.126 45.202 45.100 -0.039 0.000 0.623 68 G HN 0.496 nan 8.290 nan 0.000 0.514 69 Q N 0.404 120.172 119.800 -0.053 0.000 2.492 69 Q HA 0.434 4.816 4.340 0.069 0.000 0.238 69 Q C 1.196 177.158 176.000 -0.064 0.000 1.045 69 Q CA 1.048 56.820 55.803 -0.052 0.000 0.934 69 Q CB 0.387 29.091 28.738 -0.057 0.000 1.276 69 Q HN 0.444 nan 8.270 nan 0.000 0.521 70 T N -2.110 112.408 114.554 -0.060 0.000 3.215 70 T HA 0.072 4.464 4.350 0.069 0.000 0.271 70 T C 0.281 174.906 174.700 -0.125 0.000 1.012 70 T CA -0.506 61.539 62.100 -0.091 0.000 0.899 70 T CB -0.198 68.630 68.868 -0.068 0.000 1.089 70 T HN 0.558 nan 8.240 nan 0.000 0.552 71 N N 0.545 119.190 118.700 -0.091 0.000 2.455 71 N HA 0.157 4.938 4.740 0.069 0.000 0.258 71 N C -0.500 174.904 175.510 -0.177 0.000 1.158 71 N CA -0.473 52.551 53.050 -0.043 0.000 0.893 71 N CB -0.727 37.818 38.487 0.096 0.000 1.173 71 N HN 0.270 nan 8.380 nan 0.000 0.503 72 c N 0.516 118.879 118.600 -0.395 0.000 2.397 72 c HA 0.598 5.210 4.570 0.069 0.000 0.343 72 c C -0.730 172.886 174.090 -0.790 0.000 1.188 72 c CA -0.401 55.704 56.329 -0.373 0.000 1.992 72 c CB -0.121 42.263 42.510 -0.209 0.000 2.358 72 c HN 0.444 nan 8.230 nan 0.000 0.518 73 Y N 0.915 121.150 120.300 -0.108 0.000 2.457 73 Y HA 0.477 5.068 4.550 0.069 0.000 0.343 73 Y C -0.047 175.768 175.900 -0.141 0.000 0.994 73 Y CA -0.481 57.548 58.100 -0.118 0.000 1.031 73 Y CB 1.176 39.558 38.460 -0.129 0.000 1.246 73 Y HN 0.583 nan 8.280 nan 0.000 0.449 74 Q N 2.160 121.950 119.800 -0.017 0.000 2.282 74 Q HA 0.481 4.862 4.340 0.069 0.000 0.260 74 Q C -0.651 175.325 176.000 -0.040 0.000 0.964 74 Q CA -0.863 54.919 55.803 -0.036 0.000 0.880 74 Q CB 1.510 30.223 28.738 -0.041 0.000 1.286 74 Q HN 0.831 nan 8.270 nan 0.000 0.445 75 S N 3.210 118.917 115.700 0.012 0.000 2.549 75 S HA 0.044 4.555 4.470 0.069 0.000 0.283 75 S C 0.520 175.231 174.600 0.186 0.000 1.320 75 S CA -0.368 57.847 58.200 0.025 0.000 1.058 75 S CB 0.302 63.542 63.200 0.066 0.000 0.882 75 S HN 0.638 nan 8.310 nan 0.000 0.498 76 Y N 2.525 122.912 120.300 0.145 0.000 2.181 76 Y HA 0.016 4.608 4.550 0.069 0.000 0.288 76 Y C 1.759 177.803 175.900 0.240 0.000 1.146 76 Y CA 0.371 58.563 58.100 0.153 0.000 1.164 76 Y CB -0.839 37.675 38.460 0.089 0.000 0.982 76 Y HN 0.601 nan 8.280 nan 0.000 0.515 77 S N -0.563 115.317 115.700 0.301 0.000 2.713 77 S HA 0.380 4.891 4.470 0.069 0.000 0.283 77 S C 0.278 174.797 174.600 -0.134 0.000 1.161 77 S CA -0.596 57.674 58.200 0.117 0.000 0.999 77 S CB 1.275 64.520 63.200 0.076 0.000 1.039 77 S HN 0.295 nan 8.310 nan 0.000 0.548 78 T N -0.211 114.142 114.554 -0.335 0.000 2.899 78 T HA 0.674 5.065 4.350 0.069 0.000 0.284 78 T C -0.276 174.337 174.700 -0.145 0.000 1.004 78 T CA -0.636 61.197 62.100 -0.445 0.000 1.043 78 T CB 0.201 68.849 68.868 -0.366 0.000 1.013 78 T HN 0.467 nan 8.240 nan 0.000 0.518 79 M N 1.434 120.986 119.600 -0.079 0.000 2.572 79 M HA 0.388 4.909 4.480 0.069 0.000 0.299 79 M C 0.023 176.342 176.300 0.031 0.000 1.205 79 M CA -0.946 54.355 55.300 0.002 0.000 0.876 79 M CB 2.601 35.223 32.600 0.038 0.000 1.728 79 M HN 0.735 nan 8.290 nan 0.000 0.458 80 S N 3.157 118.897 115.700 0.067 0.000 2.465 80 S HA 0.547 5.058 4.470 0.069 0.000 0.280 80 S C -0.633 174.052 174.600 0.141 0.000 1.232 80 S CA -0.553 57.719 58.200 0.121 0.000 1.066 80 S CB -0.437 62.860 63.200 0.162 0.000 0.929 80 S HN 0.554 nan 8.310 nan 0.000 0.494 81 I N 1.872 122.510 120.570 0.113 0.000 3.074 81 I HA 0.722 4.934 4.170 0.069 0.000 0.310 81 I C -0.956 175.203 176.117 0.071 0.000 1.153 81 I CA -0.751 60.553 61.300 0.007 0.000 0.993 81 I CB 2.526 40.533 38.000 0.013 0.000 1.237 81 I HN 0.330 nan 8.210 nan 0.000 0.443 82 T N 2.033 116.611 114.554 0.041 0.000 2.881 82 T HA 0.363 4.754 4.350 0.069 0.000 0.291 82 T C -1.155 173.606 174.700 0.101 0.000 0.990 82 T CA -0.415 61.765 62.100 0.133 0.000 0.976 82 T CB 1.103 70.112 68.868 0.235 0.000 0.970 82 T HN 0.516 nan 8.240 nan 0.000 0.438 83 D N 1.869 122.309 120.400 0.067 0.000 2.225 83 D HA 0.346 5.027 4.640 0.069 0.000 0.248 83 D C -0.465 175.884 176.300 0.083 0.000 1.096 83 D CA -0.207 53.808 54.000 0.025 0.000 0.863 83 D CB 1.309 42.123 40.800 0.024 0.000 1.156 83 D HN 0.490 nan 8.370 nan 0.000 0.450 84 c N 3.181 121.811 118.600 0.051 0.000 2.271 84 c HA 0.463 5.074 4.570 0.069 0.000 0.323 84 c C 0.534 174.714 174.090 0.150 0.000 1.245 84 c CA -0.803 55.580 56.329 0.090 0.000 1.548 84 c CB -0.039 42.443 42.510 -0.048 0.000 2.214 84 c HN 0.464 nan 8.230 nan 0.000 0.477 85 R N 2.229 122.874 120.500 0.242 0.000 2.534 85 R HA 0.335 4.716 4.340 0.069 0.000 0.301 85 R C -0.192 176.274 176.300 0.278 0.000 0.961 85 R CA -0.341 55.903 56.100 0.239 0.000 0.871 85 R CB 0.973 31.348 30.300 0.124 0.000 1.170 85 R HN 0.823 nan 8.270 nan 0.000 0.446 86 E N 2.022 122.337 120.200 0.192 0.000 2.414 86 E HA -0.023 4.368 4.350 0.069 0.000 0.263 86 E C -0.224 176.331 176.600 -0.073 0.000 1.000 86 E CA 0.220 56.533 56.400 -0.144 0.000 0.914 86 E CB 0.773 30.372 29.700 -0.168 0.000 0.948 86 E HN 0.660 nan 8.360 nan 0.000 0.444 87 T N 0.649 115.132 114.554 -0.119 0.000 2.766 87 T HA 0.184 4.575 4.350 0.069 0.000 0.295 87 T C 1.314 175.983 174.700 -0.051 0.000 1.024 87 T CA -0.334 61.733 62.100 -0.055 0.000 1.018 87 T CB 1.384 70.221 68.868 -0.053 0.000 1.002 87 T HN 0.503 nan 8.240 nan 0.000 0.532 88 G N 0.254 109.039 108.800 -0.026 0.000 2.432 88 G HA2 -0.113 3.888 3.960 0.069 0.000 0.219 88 G HA3 -0.113 3.888 3.960 0.069 0.000 0.219 88 G C 1.386 176.271 174.900 -0.026 0.000 1.135 88 G CA 0.652 45.740 45.100 -0.020 0.000 0.767 88 G HN 0.979 nan 8.290 nan 0.000 0.550 89 S N -0.483 115.199 115.700 -0.031 0.000 2.582 89 S HA 0.395 4.906 4.470 0.069 0.000 0.234 89 S C 0.731 175.305 174.600 -0.043 0.000 0.961 89 S CA 0.034 58.216 58.200 -0.029 0.000 0.953 89 S CB 0.371 63.558 63.200 -0.022 0.000 0.800 89 S HN 0.187 nan 8.310 nan 0.000 0.471 90 S N 1.469 117.128 115.700 -0.068 0.000 2.548 90 S HA 0.551 5.062 4.470 0.069 0.000 0.277 90 S C -0.648 173.917 174.600 -0.057 0.000 1.315 90 S CA -0.244 57.898 58.200 -0.097 0.000 1.050 90 S CB 0.331 63.414 63.200 -0.194 0.000 0.918 90 S HN 0.449 nan 8.310 nan 0.000 0.497 91 K N 2.831 123.210 120.400 -0.035 0.000 2.535 91 K HA 0.280 4.642 4.320 0.069 0.000 0.251 91 K C -1.514 175.118 176.600 0.054 0.000 0.942 91 K CA -0.619 55.677 56.287 0.016 0.000 0.798 91 K CB 1.102 33.608 32.500 0.010 0.000 1.267 91 K HN 0.638 nan 8.250 nan 0.000 0.434 92 Y N 4.675 124.956 120.300 -0.032 0.000 2.702 92 Y HA 0.063 4.654 4.550 0.069 0.000 0.336 92 Y C -1.336 174.556 175.900 -0.013 0.000 1.235 92 Y CA -0.829 57.261 58.100 -0.017 0.000 1.492 92 Y CB 0.753 39.209 38.460 -0.007 0.000 1.308 92 Y HN 0.547 nan 8.280 nan 0.000 0.589 93 P HA 0.053 nan 4.420 nan 0.000 0.257 93 P C -0.805 176.359 177.300 -0.226 0.000 1.281 93 P CA 0.425 63.047 63.100 -0.797 0.000 0.826 93 P CB 0.289 31.416 31.700 -0.955 0.000 1.237 94 N N 0.748 119.370 118.700 -0.130 0.000 3.188 94 N HA 0.094 4.876 4.740 0.069 0.000 0.279 94 N C -0.305 175.181 175.510 -0.041 0.000 1.213 94 N CA -0.090 52.920 53.050 -0.066 0.000 1.138 94 N CB -0.124 38.325 38.487 -0.064 0.000 1.417 94 N HN 0.122 nan 8.380 nan 0.000 0.526 95 c N 1.096 119.690 118.600 -0.011 0.000 2.593 95 c HA 0.637 5.248 4.570 0.069 0.000 0.409 95 c C 1.088 175.090 174.090 -0.146 0.000 1.304 95 c CA -0.796 55.484 56.329 -0.083 0.000 2.007 95 c CB -0.387 42.146 42.510 0.039 0.000 2.614 95 c HN 0.582 nan 8.230 nan 0.000 0.585 96 A N 2.787 125.407 122.820 -0.332 0.000 2.386 96 A HA 0.873 5.235 4.320 0.069 0.000 0.311 96 A C -1.476 175.827 177.584 -0.468 0.000 1.068 96 A CA -0.359 51.539 52.037 -0.232 0.000 0.743 96 A CB 0.792 19.718 19.000 -0.122 0.000 1.258 96 A HN 0.808 nan 8.150 nan 0.000 0.429 97 Y N 0.172 120.493 120.300 0.034 0.000 2.524 97 Y HA 0.552 5.140 4.550 0.063 0.000 0.347 97 Y C 0.013 175.943 175.900 0.051 0.000 1.005 97 Y CA -0.709 57.418 58.100 0.045 0.000 1.025 97 Y CB 2.423 40.917 38.460 0.057 0.000 1.275 97 Y HN 0.668 nan 8.280 nan 0.000 0.460 98 K N 1.127 121.656 120.400 0.215 0.000 2.211 98 K HA 0.483 4.844 4.320 0.069 0.000 0.275 98 K C -0.826 175.875 176.600 0.167 0.000 1.024 98 K CA -0.235 56.140 56.287 0.146 0.000 0.887 98 K CB 0.892 33.452 32.500 0.099 0.000 1.084 98 K HN 0.600 nan 8.250 nan 0.000 0.463 99 T N 2.902 117.545 114.554 0.148 0.000 2.771 99 T HA 0.291 4.682 4.350 0.069 0.000 0.291 99 T C -0.653 174.107 174.700 0.099 0.000 0.954 99 T CA -0.329 61.863 62.100 0.153 0.000 1.045 99 T CB 0.962 69.932 68.868 0.170 0.000 0.917 99 T HN 0.474 nan 8.240 nan 0.000 0.484 100 T N 3.751 118.361 114.554 0.092 0.000 2.930 100 T HA 0.299 4.690 4.350 0.069 0.000 0.313 100 T C -0.361 174.369 174.700 0.049 0.000 1.019 100 T CA -0.731 61.405 62.100 0.060 0.000 1.004 100 T CB 1.441 70.345 68.868 0.060 0.000 0.987 100 T HN 0.484 nan 8.240 nan 0.000 0.456 101 Q N 2.542 122.356 119.800 0.022 0.000 2.327 101 Q HA 0.718 5.099 4.340 0.069 0.000 0.254 101 Q C -0.744 175.272 176.000 0.028 0.000 0.952 101 Q CA -0.140 55.672 55.803 0.016 0.000 0.884 101 Q CB 0.762 29.481 28.738 -0.032 0.000 1.224 101 Q HN 0.878 nan 8.270 nan 0.000 0.422 102 A N 3.767 126.612 122.820 0.042 0.000 2.601 102 A HA 0.563 4.924 4.320 0.069 0.000 0.291 102 A C -1.521 176.087 177.584 0.039 0.000 1.075 102 A CA -0.860 51.199 52.037 0.038 0.000 0.671 102 A CB 1.449 20.476 19.000 0.044 0.000 1.277 102 A HN 0.778 nan 8.150 nan 0.000 0.417 103 N N 1.056 119.770 118.700 0.024 0.000 2.524 103 N HA 0.442 5.223 4.740 0.069 0.000 0.261 103 N C -1.249 174.253 175.510 -0.014 0.000 0.998 103 N CA -0.120 52.933 53.050 0.004 0.000 0.915 103 N CB 1.258 39.739 38.487 -0.009 0.000 1.187 103 N HN 0.594 nan 8.380 nan 0.000 0.507 104 K N 0.676 121.066 120.400 -0.017 0.000 2.495 104 K HA 0.402 4.764 4.320 0.069 0.000 0.268 104 K C -0.790 175.766 176.600 -0.074 0.000 1.008 104 K CA -0.797 55.481 56.287 -0.014 0.000 0.882 104 K CB 1.998 34.545 32.500 0.079 0.000 1.443 104 K HN 0.385 nan 8.250 nan 0.000 0.447 105 H N 1.242 120.342 119.070 0.049 0.000 2.562 105 H HA 0.270 4.862 4.556 0.060 0.000 0.352 105 H C 0.030 175.368 175.328 0.017 0.000 1.125 105 H CA -0.091 55.979 56.048 0.037 0.000 1.379 105 H CB 0.801 30.581 29.762 0.030 0.000 1.464 105 H HN 0.460 nan 8.280 nan 0.000 0.563 106 I N -0.094 120.532 120.570 0.093 0.000 2.648 106 I HA 0.522 4.734 4.170 0.069 0.000 0.304 106 I C -0.519 175.509 176.117 -0.148 0.000 1.009 106 I CA -0.985 60.291 61.300 -0.039 0.000 1.114 106 I CB 1.842 39.855 38.000 0.022 0.000 1.293 106 I HN 0.325 nan 8.210 nan 0.000 0.449 107 I N 5.405 125.756 120.570 -0.364 0.000 2.418 107 I HA 0.512 4.724 4.170 0.069 0.000 0.287 107 I C -0.517 175.334 176.117 -0.444 0.000 1.008 107 I CA -0.916 60.204 61.300 -0.301 0.000 1.104 107 I CB 1.944 39.806 38.000 -0.231 0.000 1.264 107 I HN 0.563 nan 8.210 nan 0.000 0.438 108 V N 2.639 122.397 119.914 -0.261 0.000 2.914 108 V HA 0.926 5.087 4.120 0.069 0.000 0.314 108 V C -0.191 175.845 176.094 -0.096 0.000 1.084 108 V CA -0.756 61.403 62.300 -0.235 0.000 0.963 108 V CB 1.778 33.458 31.823 -0.240 0.000 1.025 108 V HN 0.740 nan 8.190 nan 0.000 0.432 109 A N 1.786 124.579 122.820 -0.044 0.000 2.290 109 A HA 0.771 5.132 4.320 0.069 0.000 0.310 109 A C -0.115 177.408 177.584 -0.100 0.000 1.202 109 A CA -0.338 51.697 52.037 -0.003 0.000 0.837 109 A CB 0.480 19.526 19.000 0.075 0.000 1.139 109 A HN 1.150 nan 8.150 nan 0.000 0.509 110 c N 1.160 119.689 118.600 -0.118 0.000 2.435 110 c HA 0.898 5.509 4.570 0.069 0.000 0.333 110 c C 0.190 173.995 174.090 -0.476 0.000 1.202 110 c CA -0.339 55.716 56.329 -0.457 0.000 1.830 110 c CB 0.958 42.958 42.510 -0.850 0.000 2.326 110 c HN 1.008 nan 8.230 nan 0.000 0.507 111 E N -0.020 119.888 120.200 -0.487 0.000 2.388 111 E HA 0.525 4.916 4.350 0.069 0.000 0.280 111 E C -0.287 176.288 176.600 -0.041 0.000 1.019 111 E CA 0.361 56.676 56.400 -0.142 0.000 0.806 111 E CB 1.933 31.613 29.700 -0.033 0.000 1.246 111 E HN 1.410 nan 8.360 nan 0.000 0.443 112 G N 2.215 111.096 108.800 0.135 0.000 2.728 112 G HA2 -0.216 3.785 3.960 0.069 0.000 0.294 112 G HA3 -0.216 3.785 3.960 0.069 0.000 0.294 112 G C -1.009 173.983 174.900 0.154 0.000 1.342 112 G CA -0.205 44.962 45.100 0.112 0.000 0.866 112 G HN 0.629 nan 8.290 nan 0.000 0.534 113 N N 0.940 119.691 118.700 0.085 0.000 2.540 113 N HA 0.529 5.311 4.740 0.069 0.000 0.275 113 N C -2.002 173.534 175.510 0.043 0.000 1.053 113 N CA -1.131 51.960 53.050 0.068 0.000 0.876 113 N CB 1.379 39.892 38.487 0.044 0.000 1.284 113 N HN 0.684 nan 8.380 nan 0.000 0.518 114 P HA 0.004 nan 4.420 nan 0.000 0.269 114 P C -1.095 176.252 177.300 0.080 0.000 1.209 114 P CA -0.006 63.126 63.100 0.053 0.000 0.776 114 P CB 0.615 32.332 31.700 0.028 0.000 0.876 115 Y N 3.038 123.305 120.300 -0.056 0.000 2.640 115 Y HA 0.308 4.901 4.550 0.072 0.000 0.355 115 Y C 0.266 176.102 175.900 -0.107 0.000 1.088 115 Y CA -0.206 57.848 58.100 -0.077 0.000 1.443 115 Y CB -0.350 38.055 38.460 -0.091 0.000 1.224 115 Y HN 0.251 nan 8.280 nan 0.000 0.516 116 V N 3.928 123.666 119.914 -0.294 0.000 3.141 116 V HA 0.763 4.924 4.120 0.069 0.000 0.312 116 V C -2.946 172.891 176.094 -0.428 0.000 1.157 116 V CA -3.362 58.755 62.300 -0.305 0.000 1.041 116 V CB 2.009 33.733 31.823 -0.166 0.000 1.071 116 V HN 0.426 nan 8.190 nan 0.000 0.441 117 P HA 0.301 nan 4.420 nan 0.000 0.271 117 P C 0.390 177.263 177.300 -0.711 0.000 1.220 117 P CA 0.303 62.948 63.100 -0.757 0.000 0.768 117 P CB 1.007 31.952 31.700 -1.258 0.000 0.848 118 V N -0.421 119.270 119.914 -0.372 0.000 3.451 118 V HA 0.379 4.540 4.120 0.069 0.000 0.288 118 V C -0.041 176.194 176.094 0.235 0.000 1.502 118 V CA 0.240 62.519 62.300 -0.035 0.000 1.026 118 V CB -0.807 31.013 31.823 -0.004 0.000 0.840 118 V HN 0.567 nan 8.190 nan 0.000 0.437 119 H N -0.099 119.016 119.070 0.075 0.000 3.029 119 H HA 0.577 5.174 4.556 0.067 0.000 0.358 119 H C -1.928 173.524 175.328 0.206 0.000 1.129 119 H CA -0.867 55.306 56.048 0.209 0.000 1.230 119 H CB 1.927 31.734 29.762 0.075 0.000 1.827 119 H HN 0.153 nan 8.280 nan 0.000 0.530 120 F N 4.875 124.515 119.950 -0.516 0.000 2.371 120 F HA 0.224 4.752 4.527 0.002 0.000 0.363 120 F C 0.531 175.875 175.800 -0.760 0.000 1.122 120 F CA -0.188 57.491 58.000 -0.535 0.000 1.129 120 F CB 0.858 39.292 39.000 -0.943 0.000 1.173 120 F HN 0.798 nan 8.300 nan 0.000 0.489 121 D N 3.651 123.610 120.400 -0.734 0.000 2.144 121 D HA 0.348 5.029 4.640 0.069 0.000 0.207 121 D C -0.134 176.034 176.300 -0.220 0.000 0.970 121 D CA 1.348 55.158 54.000 -0.316 0.000 0.853 121 D CB 0.385 41.115 40.800 -0.117 0.000 1.007 121 D HN 0.605 nan 8.370 nan 0.000 0.469 122 A N -1.221 121.336 122.820 -0.439 0.000 2.544 122 A HA 0.553 4.914 4.320 0.069 0.000 0.291 122 A C -1.358 176.122 177.584 -0.174 0.000 1.055 122 A CA -0.325 51.633 52.037 -0.131 0.000 0.651 122 A CB 0.779 19.748 19.000 -0.052 0.000 1.296 122 A HN 0.162 nan 8.150 nan 0.000 0.431 123 S N -0.415 115.335 115.700 0.083 0.000 2.536 123 S HA 0.883 5.395 4.470 0.069 0.000 0.298 123 S C -0.169 174.483 174.600 0.087 0.000 1.083 123 S CA 0.015 58.286 58.200 0.119 0.000 0.995 123 S CB 1.178 64.519 63.200 0.235 0.000 1.058 123 S HN 2.104 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.977 119.914 0.105 0.000 2.409 124 V HA 0.000 4.161 4.120 0.069 0.000 0.244 124 V CA 0.000 62.361 62.300 0.101 0.000 1.235 124 V CB 0.000 31.855 31.823 0.053 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556