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 3eux_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 0.016 0.000 0.988 1 K CA 0.000 56.296 56.287 0.014 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.653 122.863 120.200 0.017 0.000 2.585 2 E HA -0.031 4.320 4.350 0.000 0.000 0.252 2 E C -0.215 176.398 176.600 0.022 0.000 0.981 2 E CA 0.311 56.723 56.400 0.019 0.000 0.943 2 E CB 0.519 30.231 29.700 0.020 0.000 0.923 2 E HN 0.511 nan 8.360 nan 0.000 0.486 3 T N 1.620 116.186 114.554 0.020 0.000 2.856 3 T HA 0.248 4.598 4.350 0.000 0.000 0.306 3 T C 1.243 175.953 174.700 0.017 0.000 1.062 3 T CA -0.208 61.902 62.100 0.016 0.000 1.083 3 T CB 1.547 70.422 68.868 0.012 0.000 0.984 3 T HN 0.514 nan 8.240 nan 0.000 0.542 4 A N 1.759 124.579 122.820 0.000 0.000 1.933 4 A HA 0.165 4.485 4.320 0.000 0.000 0.218 4 A C 2.648 180.227 177.584 -0.010 0.000 1.175 4 A CA 1.737 53.758 52.037 -0.026 0.000 0.628 4 A CB -1.478 17.468 19.000 -0.090 0.000 0.814 4 A HN 1.250 nan 8.150 nan 0.000 0.444 5 A N -0.207 122.606 122.820 -0.011 0.000 1.898 5 A HA 0.194 4.515 4.320 0.000 0.000 0.216 5 A C 2.484 180.128 177.584 0.099 0.000 1.181 5 A CA 1.957 54.004 52.037 0.017 0.000 0.620 5 A CB -0.920 18.070 19.000 -0.016 0.000 0.819 5 A HN 1.007 nan 8.150 nan 0.000 0.442 6 A N -0.198 122.661 122.820 0.066 0.000 1.898 6 A HA -0.138 4.182 4.320 0.000 0.000 0.216 6 A C 2.126 179.756 177.584 0.076 0.000 1.181 6 A CA 1.918 53.995 52.037 0.067 0.000 0.620 6 A CB -0.445 18.578 19.000 0.039 0.000 0.819 6 A HN 0.541 nan 8.150 nan 0.000 0.442 7 K N -1.423 119.021 120.400 0.072 0.000 2.097 7 K HA -0.172 4.148 4.320 0.000 0.000 0.206 7 K C 1.783 178.434 176.600 0.085 0.000 1.049 7 K CA 1.675 57.998 56.287 0.060 0.000 0.933 7 K CB -0.336 32.202 32.500 0.062 0.000 0.717 7 K HN 0.423 nan 8.250 nan 0.000 0.442 8 F N 2.087 122.056 119.950 0.031 0.000 2.102 8 F HA -0.159 4.368 4.527 0.000 0.000 0.298 8 F C 1.829 177.695 175.800 0.109 0.000 1.105 8 F CA 1.712 59.784 58.000 0.121 0.000 1.239 8 F CB -0.001 39.043 39.000 0.074 0.000 0.991 8 F HN 0.119 nan 8.300 nan 0.000 0.474 9 E N -0.075 120.239 120.200 0.191 0.000 2.077 9 E HA -0.261 4.090 4.350 0.000 0.000 0.193 9 E C 2.317 178.907 176.600 -0.017 0.000 0.989 9 E CA 1.195 57.651 56.400 0.094 0.000 0.800 9 E CB -0.286 29.497 29.700 0.139 0.000 0.746 9 E HN 0.410 nan 8.360 nan 0.000 0.452 10 R N 0.958 121.444 120.500 -0.023 0.000 2.075 10 R HA -0.149 4.192 4.340 0.000 0.000 0.232 10 R C 2.079 178.325 176.300 -0.091 0.000 1.126 10 R CA 1.482 57.559 56.100 -0.038 0.000 0.963 10 R CB 0.103 30.386 30.300 -0.028 0.000 0.858 10 R HN 0.184 nan 8.270 nan 0.000 0.435 11 Q N -1.475 118.165 119.800 -0.267 0.000 2.269 11 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 11 Q C 0.870 176.266 176.000 -1.007 0.000 0.946 11 Q CA 0.786 56.228 55.803 -0.601 0.000 0.877 11 Q CB 0.483 28.750 28.738 -0.787 0.000 0.963 11 Q HN 0.583 nan 8.270 nan 0.000 0.472 12 H N -1.852 116.934 119.070 -0.472 0.000 3.233 12 H HA 0.272 4.828 4.556 0.000 0.000 0.263 12 H C 0.010 175.190 175.328 -0.247 0.000 1.168 12 H CA -0.001 55.691 56.048 -0.594 0.000 1.159 12 H CB 0.963 30.128 29.762 -0.996 0.000 1.593 12 H HN 0.092 nan 8.280 nan 0.000 0.580 13 M N 1.389 120.977 119.600 -0.020 0.000 2.205 13 M HA 0.234 4.714 4.480 0.000 0.000 0.344 13 M C -0.681 175.679 176.300 0.101 0.000 1.085 13 M CA -0.258 55.083 55.300 0.069 0.000 1.001 13 M CB 1.820 34.469 32.600 0.083 0.000 1.626 13 M HN -0.017 nan 8.290 nan 0.000 0.442 14 D N 0.884 121.346 120.400 0.103 0.000 2.586 14 D HA 0.306 4.947 4.640 0.000 0.000 0.254 14 D C 0.223 176.631 176.300 0.180 0.000 1.248 14 D CA 0.029 54.091 54.000 0.102 0.000 0.843 14 D CB 0.834 41.680 40.800 0.077 0.000 1.332 14 D HN 0.419 nan 8.370 nan 0.000 0.523 15 S N -0.282 115.490 115.700 0.120 0.000 2.423 15 S HA -0.162 4.308 4.470 0.000 0.000 0.231 15 S C 2.159 176.813 174.600 0.089 0.000 1.014 15 S CA 1.057 59.326 58.200 0.115 0.000 0.965 15 S CB -0.112 63.137 63.200 0.082 0.000 0.785 15 S HN 0.643 nan 8.310 nan 0.000 0.495 16 S N 2.137 117.876 115.700 0.065 0.000 2.407 16 S HA -0.226 4.244 4.470 0.000 0.000 0.244 16 S C 1.257 175.861 174.600 0.007 0.000 1.077 16 S CA 1.708 59.927 58.200 0.031 0.000 1.159 16 S CB -1.676 61.536 63.200 0.020 0.000 1.045 16 S HN 0.673 nan 8.310 nan 0.000 0.438 17 T N -2.063 112.481 114.554 -0.016 0.000 2.927 17 T HA 0.621 4.971 4.350 0.000 0.000 0.281 17 T C 0.788 175.399 174.700 -0.149 0.000 0.998 17 T CA -0.161 61.873 62.100 -0.111 0.000 1.019 17 T CB 1.645 70.387 68.868 -0.209 0.000 1.061 17 T HN 0.199 nan 8.240 nan 0.000 0.518 18 S N -0.039 115.561 115.700 -0.166 0.000 2.470 18 S HA 0.493 4.964 4.470 0.000 0.000 0.225 18 S C 0.544 175.001 174.600 -0.239 0.000 1.006 18 S CA 0.313 58.438 58.200 -0.123 0.000 0.934 18 S CB -0.756 62.398 63.200 -0.077 0.000 0.778 18 S HN 1.198 nan 8.310 nan 0.000 0.517 19 A N -0.125 122.413 122.820 -0.469 0.000 2.540 19 A HA 0.738 5.058 4.320 0.000 0.000 0.291 19 A C -0.956 176.184 177.584 -0.740 0.000 1.083 19 A CA -0.285 51.403 52.037 -0.581 0.000 0.650 19 A CB 0.174 19.027 19.000 -0.245 0.000 1.292 19 A HN 0.650 nan 8.150 nan 0.000 0.435 20 A N 0.834 123.261 122.820 -0.654 0.000 2.438 20 A HA 0.522 4.842 4.320 0.000 0.000 0.280 20 A C 1.236 178.587 177.584 -0.389 0.000 1.160 20 A CA 0.691 52.257 52.037 -0.786 0.000 0.821 20 A CB -0.205 18.412 19.000 -0.639 0.000 1.101 20 A HN 1.754 nan 8.150 nan 0.000 0.515 21 S N 2.687 118.211 115.700 -0.293 0.000 2.459 21 S HA -0.054 4.416 4.470 0.000 0.000 0.204 21 S C 1.506 176.078 174.600 -0.047 0.000 1.102 21 S CA 1.257 59.387 58.200 -0.118 0.000 1.258 21 S CB -0.541 62.627 63.200 -0.054 0.000 1.033 21 S HN 1.373 nan 8.310 nan 0.000 0.398 22 S N 0.784 116.496 115.700 0.020 0.000 2.624 22 S HA 0.274 4.745 4.470 0.000 0.000 0.263 22 S C 1.110 175.755 174.600 0.074 0.000 1.287 22 S CA 0.052 58.277 58.200 0.042 0.000 0.990 22 S CB 1.114 64.343 63.200 0.049 0.000 0.950 22 S HN 0.732 nan 8.310 nan 0.000 0.561 23 S N -0.242 115.495 115.700 0.063 0.000 2.561 23 S HA -0.010 4.461 4.470 0.000 0.000 0.225 23 S C 1.011 175.672 174.600 0.103 0.000 0.977 23 S CA 0.636 58.883 58.200 0.078 0.000 0.926 23 S CB -0.759 62.474 63.200 0.055 0.000 0.769 23 S HN 0.775 nan 8.310 nan 0.000 0.533 24 N N 0.108 118.865 118.700 0.095 0.000 2.280 24 N HA 0.157 4.897 4.740 0.000 0.000 0.192 24 N C 0.880 176.440 175.510 0.083 0.000 1.109 24 N CA -0.260 52.838 53.050 0.080 0.000 0.855 24 N CB -0.389 38.126 38.487 0.046 0.000 0.974 24 N HN 0.505 nan 8.380 nan 0.000 0.482 25 Y N 0.234 120.531 120.300 -0.006 0.000 2.081 25 Y HA -0.359 4.191 4.550 0.000 0.000 0.280 25 Y C 2.084 177.955 175.900 -0.048 0.000 1.163 25 Y CA 1.855 59.933 58.100 -0.037 0.000 1.135 25 Y CB -0.624 37.817 38.460 -0.032 0.000 0.970 25 Y HN 0.158 nan 8.280 nan 0.000 0.498 26 c N 0.913 119.533 118.600 0.035 0.000 2.429 26 c HA -0.191 4.379 4.570 0.000 0.000 0.277 26 c C 2.525 176.513 174.090 -0.169 0.000 1.262 26 c CA 1.327 57.604 56.329 -0.086 0.000 1.733 26 c CB -1.401 41.163 42.510 0.090 0.000 2.010 26 c HN 0.648 nan 8.230 nan 0.000 0.483 27 N N 0.725 119.426 118.700 0.002 0.000 2.149 27 N HA -0.146 4.594 4.740 0.000 0.000 0.188 27 N C 1.782 177.262 175.510 -0.050 0.000 1.019 27 N CA 1.398 54.487 53.050 0.066 0.000 0.857 27 N CB -0.455 38.091 38.487 0.099 0.000 0.997 27 N HN 0.688 nan 8.380 nan 0.000 0.426 28 Q N -0.385 119.337 119.800 -0.131 0.000 2.033 28 Q HA 0.102 4.442 4.340 0.000 0.000 0.196 28 Q C 1.985 177.829 176.000 -0.259 0.000 0.970 28 Q CA 0.795 56.497 55.803 -0.169 0.000 0.828 28 Q CB -0.029 28.605 28.738 -0.173 0.000 0.895 28 Q HN 0.241 nan 8.270 nan 0.000 0.440 29 M N 0.022 119.350 119.600 -0.454 0.000 2.159 29 M HA -0.094 4.386 4.480 0.000 0.000 0.263 29 M C 2.057 178.183 176.300 -0.290 0.000 1.063 29 M CA 1.304 56.267 55.300 -0.561 0.000 1.110 29 M CB -0.600 31.318 32.600 -1.137 0.000 1.374 29 M HN 0.309 nan 8.290 nan 0.000 0.411 30 M N -0.240 119.218 119.600 -0.237 0.000 2.213 30 M HA -0.164 4.317 4.480 0.000 0.000 0.263 30 M C 2.050 178.298 176.300 -0.087 0.000 1.062 30 M CA 1.396 56.588 55.300 -0.180 0.000 1.105 30 M CB -1.207 31.096 32.600 -0.496 0.000 1.385 30 M HN 0.297 nan 8.290 nan 0.000 0.417 31 K N 0.492 120.843 120.400 -0.082 0.000 2.007 31 K HA -0.101 4.219 4.320 0.000 0.000 0.206 31 K C 2.090 178.658 176.600 -0.053 0.000 1.047 31 K CA 1.789 58.053 56.287 -0.038 0.000 0.937 31 K CB 0.020 32.500 32.500 -0.034 0.000 0.718 31 K HN 0.325 nan 8.250 nan 0.000 0.438 32 S N 0.549 116.193 115.700 -0.094 0.000 2.419 32 S HA -0.043 4.428 4.470 0.000 0.000 0.233 32 S C 1.618 176.173 174.600 -0.076 0.000 1.016 32 S CA 0.522 58.666 58.200 -0.092 0.000 0.974 32 S CB -0.178 62.944 63.200 -0.131 0.000 0.786 32 S HN 0.239 nan 8.310 nan 0.000 0.492 33 R N 1.662 122.119 120.500 -0.073 0.000 2.335 33 R HA 0.251 4.591 4.340 0.000 0.000 0.223 33 R C -0.152 176.132 176.300 -0.026 0.000 0.940 33 R CA -0.014 56.064 56.100 -0.038 0.000 1.086 33 R CB -1.181 29.130 30.300 0.019 0.000 1.073 33 R HN 0.434 nan 8.270 nan 0.000 0.504 34 N N 0.504 119.191 118.700 -0.022 0.000 2.754 34 N HA -0.177 4.563 4.740 0.000 0.000 0.248 34 N C 0.264 175.774 175.510 0.001 0.000 1.093 34 N CA 0.582 53.629 53.050 -0.005 0.000 0.699 34 N CB -1.537 36.947 38.487 -0.005 0.000 1.016 34 N HN 0.304 nan 8.380 nan 0.000 0.552 35 L N -0.722 120.500 121.223 -0.002 0.000 2.607 35 L HA 0.114 4.455 4.340 0.000 0.000 0.228 35 L C 1.546 178.452 176.870 0.060 0.000 1.123 35 L CA 1.138 55.977 54.840 -0.001 0.000 0.890 35 L CB 0.150 42.178 42.059 -0.052 0.000 1.103 35 L HN 0.285 nan 8.230 nan 0.000 0.468 36 T N -5.163 109.445 114.554 0.091 0.000 3.252 36 T HA 0.103 4.453 4.350 0.000 0.000 0.286 36 T C 1.362 176.190 174.700 0.214 0.000 1.013 36 T CA -0.435 61.771 62.100 0.176 0.000 0.914 36 T CB 0.436 69.418 68.868 0.191 0.000 1.131 36 T HN -0.075 nan 8.240 nan 0.000 0.529 37 K N 2.247 122.732 120.400 0.141 0.000 1.965 37 K HA -0.123 4.197 4.320 0.000 0.000 0.214 37 K C 1.699 178.417 176.600 0.198 0.000 1.042 37 K CA 2.130 58.503 56.287 0.143 0.000 0.950 37 K CB -0.678 31.864 32.500 0.071 0.000 0.733 37 K HN 0.363 nan 8.250 nan 0.000 0.441 38 D N -0.103 120.339 120.400 0.069 0.000 2.149 38 D HA -0.072 4.568 4.640 0.000 0.000 0.201 38 D C 0.536 176.640 176.300 -0.326 0.000 0.972 38 D CA 0.892 54.864 54.000 -0.047 0.000 0.835 38 D CB 0.337 41.105 40.800 -0.054 0.000 0.966 38 D HN 0.332 nan 8.370 nan 0.000 0.476 39 R N -2.035 118.329 120.500 -0.227 0.000 2.747 39 R HA 0.476 4.817 4.340 0.000 0.000 0.272 39 R C -1.333 174.971 176.300 0.007 0.000 1.032 39 R CA -0.879 55.002 56.100 -0.364 0.000 0.896 39 R CB 0.400 30.539 30.300 -0.268 0.000 1.253 39 R HN -0.081 nan 8.270 nan 0.000 0.461 40 c N 1.624 120.268 118.600 0.074 0.000 2.442 40 c HA 0.279 4.849 4.570 0.000 0.000 0.362 40 c C 0.447 174.618 174.090 0.134 0.000 1.242 40 c CA -0.371 56.061 56.329 0.171 0.000 1.741 40 c CB -0.359 42.216 42.510 0.108 0.000 2.378 40 c HN 0.660 nan 8.230 nan 0.000 0.549 41 K N 4.765 125.275 120.400 0.183 0.000 2.402 41 K HA 0.080 4.400 4.320 0.000 0.000 0.285 41 K C -1.546 175.183 176.600 0.214 0.000 1.054 41 K CA -0.835 55.529 56.287 0.127 0.000 1.001 41 K CB 0.700 33.237 32.500 0.062 0.000 0.946 41 K HN 0.370 nan 8.250 nan 0.000 0.473 42 P HA -0.190 nan 4.420 nan 0.000 0.214 42 P C -0.446 176.959 177.300 0.175 0.000 1.163 42 P CA 0.856 64.024 63.100 0.115 0.000 0.889 42 P CB 0.238 31.968 31.700 0.051 0.000 0.790 43 V N -1.292 118.688 119.914 0.111 0.000 2.735 43 V HA 0.575 4.696 4.120 0.000 0.000 0.310 43 V C -0.471 175.619 176.094 -0.006 0.000 1.061 43 V CA -0.593 61.753 62.300 0.077 0.000 0.913 43 V CB 1.804 33.660 31.823 0.055 0.000 1.005 43 V HN -0.006 nan 8.190 nan 0.000 0.428 44 N N 0.690 119.336 118.700 -0.089 0.000 2.598 44 N HA 0.620 5.360 4.740 0.000 0.000 0.263 44 N C -1.423 173.858 175.510 -0.381 0.000 1.254 44 N CA -0.297 52.591 53.050 -0.270 0.000 0.863 44 N CB 2.522 40.741 38.487 -0.446 0.000 1.586 44 N HN 0.682 nan 8.380 nan 0.000 0.491 45 T N 1.859 116.077 114.554 -0.560 0.000 2.848 45 T HA 0.541 4.891 4.350 0.000 0.000 0.285 45 T C -1.267 172.990 174.700 -0.739 0.000 0.995 45 T CA -0.227 61.500 62.100 -0.621 0.000 0.970 45 T CB 0.287 68.635 68.868 -0.867 0.000 0.976 45 T HN 0.246 nan 8.240 nan 0.000 0.441 46 F N 1.743 121.529 119.950 -0.274 0.000 2.443 46 F HA 0.591 5.118 4.527 0.001 0.000 0.335 46 F C 0.084 175.631 175.800 -0.421 0.000 1.104 46 F CA -1.025 56.805 58.000 -0.282 0.000 1.013 46 F CB 1.453 40.375 39.000 -0.130 0.000 1.136 46 F HN 0.185 nan 8.300 nan 0.000 0.470 47 V N 3.784 123.612 119.914 -0.143 0.000 2.427 47 V HA 0.203 4.323 4.120 0.000 0.000 0.286 47 V C 0.463 176.431 176.094 -0.211 0.000 1.034 47 V CA -0.611 61.598 62.300 -0.150 0.000 0.893 47 V CB 1.206 33.076 31.823 0.078 0.000 0.982 47 V HN 0.747 nan 8.190 nan 0.000 0.452 48 H N 1.206 120.329 119.070 0.089 0.000 2.551 48 H HA 0.252 4.809 4.556 0.000 0.000 0.271 48 H C 0.675 176.034 175.328 0.050 0.000 0.984 48 H CA -0.117 55.962 56.048 0.052 0.000 1.164 48 H CB 0.574 30.339 29.762 0.005 0.000 1.437 48 H HN 0.594 nan 8.280 nan 0.000 0.550 49 E N 1.434 121.715 120.200 0.134 0.000 2.391 49 E HA 0.069 4.420 4.350 0.000 0.000 0.255 49 E C 0.724 177.383 176.600 0.098 0.000 1.187 49 E CA -0.195 56.268 56.400 0.105 0.000 0.941 49 E CB 0.890 30.645 29.700 0.091 0.000 1.010 49 E HN 0.235 nan 8.360 nan 0.000 0.458 50 S N 0.249 115.996 115.700 0.078 0.000 2.584 50 S HA -0.020 4.450 4.470 0.000 0.000 0.270 50 S C 1.156 175.803 174.600 0.078 0.000 1.346 50 S CA -0.621 57.621 58.200 0.070 0.000 1.018 50 S CB 0.567 63.798 63.200 0.053 0.000 0.899 50 S HN 0.477 nan 8.310 nan 0.000 0.542 51 L N 2.379 123.648 121.223 0.076 0.000 2.079 51 L HA 0.009 4.349 4.340 0.000 0.000 0.210 51 L C 2.616 179.522 176.870 0.059 0.000 1.081 51 L CA 2.381 57.271 54.840 0.084 0.000 0.752 51 L CB -1.627 40.477 42.059 0.076 0.000 0.896 51 L HN 0.966 nan 8.230 nan 0.000 0.433 52 A N -0.953 121.893 122.820 0.043 0.000 1.902 52 A HA -0.232 4.088 4.320 0.000 0.000 0.217 52 A C 2.002 179.601 177.584 0.024 0.000 1.181 52 A CA 1.952 54.005 52.037 0.027 0.000 0.623 52 A CB -0.809 18.206 19.000 0.025 0.000 0.818 52 A HN 0.505 nan 8.150 nan 0.000 0.443 53 D N -0.526 119.897 120.400 0.038 0.000 2.117 53 D HA -0.075 4.565 4.640 0.000 0.000 0.198 53 D C 2.039 178.358 176.300 0.033 0.000 0.982 53 D CA 1.293 55.316 54.000 0.037 0.000 0.828 53 D CB -0.280 40.550 40.800 0.050 0.000 0.967 53 D HN 0.215 nan 8.370 nan 0.000 0.464 54 V N 0.700 120.647 119.914 0.055 0.000 2.358 54 V HA -0.221 3.900 4.120 0.000 0.000 0.246 54 V C 2.351 178.436 176.094 -0.016 0.000 1.047 54 V CA 1.483 63.822 62.300 0.065 0.000 1.035 54 V CB -0.511 31.412 31.823 0.167 0.000 0.658 54 V HN 0.207 nan 8.190 nan 0.000 0.452 55 Q N 0.028 119.813 119.800 -0.025 0.000 2.170 55 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 55 Q C 2.329 178.267 176.000 -0.105 0.000 0.976 55 Q CA 1.561 57.311 55.803 -0.088 0.000 0.858 55 Q CB -0.401 28.304 28.738 -0.055 0.000 0.907 55 Q HN 0.670 nan 8.270 nan 0.000 0.433 56 A N 0.422 123.204 122.820 -0.064 0.000 2.125 56 A HA -0.092 4.228 4.320 0.000 0.000 0.219 56 A C 2.203 179.715 177.584 -0.120 0.000 1.156 56 A CA 0.805 52.800 52.037 -0.068 0.000 0.671 56 A CB -0.384 18.601 19.000 -0.024 0.000 0.794 56 A HN 0.205 nan 8.150 nan 0.000 0.459 57 V N -0.937 118.898 119.914 -0.132 0.000 2.594 57 V HA -0.301 3.819 4.120 0.000 0.000 0.253 57 V C 2.306 178.244 176.094 -0.260 0.000 1.069 57 V CA 1.795 63.995 62.300 -0.167 0.000 1.082 57 V CB -1.145 30.612 31.823 -0.111 0.000 0.680 57 V HN 0.722 nan 8.190 nan 0.000 0.469 58 c N -0.324 118.060 118.600 -0.360 0.000 2.449 58 c HA -0.030 4.540 4.570 0.000 0.000 0.283 58 c C 2.418 176.109 174.090 -0.665 0.000 1.453 58 c CA 0.924 56.840 56.329 -0.689 0.000 1.779 58 c CB -1.287 40.894 42.510 -0.549 0.000 1.779 58 c HN 0.535 nan 8.230 nan 0.000 0.546 59 S N -0.452 115.056 115.700 -0.320 0.000 2.593 59 S HA 0.123 4.593 4.470 0.000 0.000 0.236 59 S C 0.873 175.404 174.600 -0.114 0.000 0.991 59 S CA -0.085 58.018 58.200 -0.163 0.000 0.963 59 S CB 0.174 63.329 63.200 -0.075 0.000 0.865 59 S HN 0.689 nan 8.310 nan 0.000 0.488 60 Q N 1.200 120.874 119.800 -0.211 0.000 3.065 60 Q HA 0.345 4.685 4.340 0.000 0.000 0.207 60 Q C 0.085 175.971 176.000 -0.190 0.000 1.165 60 Q CA -0.635 54.856 55.803 -0.519 0.000 0.371 60 Q CB 0.256 28.397 28.738 -0.995 0.000 5.665 60 Q HN 0.028 nan 8.270 nan 0.000 0.313 61 K N 2.547 122.771 120.400 -0.294 0.000 2.315 61 K HA 0.052 4.373 4.320 0.000 0.000 0.291 61 K C -0.675 175.917 176.600 -0.012 0.000 1.074 61 K CA 0.052 56.357 56.287 0.029 0.000 0.936 61 K CB 0.007 32.562 32.500 0.092 0.000 1.049 61 K HN 0.377 nan 8.250 nan 0.000 0.471 62 N N 3.919 122.578 118.700 -0.068 0.000 2.470 62 N HA 0.097 4.837 4.740 0.000 0.000 0.268 62 N C -0.630 174.713 175.510 -0.279 0.000 1.136 62 N CA -0.360 52.429 53.050 -0.436 0.000 0.961 62 N CB 0.741 39.022 38.487 -0.343 0.000 1.067 62 N HN 0.334 nan 8.380 nan 0.000 0.468 63 V N 0.308 120.024 119.914 -0.331 0.000 3.160 63 V HA 0.835 4.955 4.120 0.000 0.000 0.310 63 V C -0.220 175.756 176.094 -0.196 0.000 1.181 63 V CA -1.184 60.999 62.300 -0.196 0.000 1.047 63 V CB 0.917 32.654 31.823 -0.143 0.000 1.068 63 V HN 0.672 nan 8.190 nan 0.000 0.441 64 A N 0.131 122.874 122.820 -0.129 0.000 2.351 64 A HA 0.661 4.982 4.320 0.000 0.000 0.257 64 A C 0.318 177.843 177.584 -0.098 0.000 1.087 64 A CA -0.134 51.840 52.037 -0.105 0.000 0.798 64 A CB 0.150 19.106 19.000 -0.073 0.000 1.033 64 A HN 1.182 nan 8.150 nan 0.000 0.488 65 c N 0.744 119.294 118.600 -0.083 0.000 2.403 65 c HA 0.333 4.903 4.570 0.000 0.000 0.361 65 c C 2.193 176.248 174.090 -0.058 0.000 1.274 65 c CA -0.519 55.767 56.329 -0.072 0.000 2.433 65 c CB 0.868 43.342 42.510 -0.060 0.000 2.323 65 c HN 1.086 nan 8.230 nan 0.000 0.614 66 K N 1.407 121.775 120.400 -0.053 0.000 2.147 66 K HA -0.163 4.158 4.320 0.000 0.000 0.205 66 K C 1.467 178.044 176.600 -0.039 0.000 1.049 66 K CA 2.019 58.281 56.287 -0.041 0.000 0.936 66 K CB -0.208 32.272 32.500 -0.033 0.000 0.722 66 K HN 0.825 nan 8.250 nan 0.000 0.446 67 N N -0.493 118.180 118.700 -0.045 0.000 2.521 67 N HA -0.019 4.722 4.740 0.000 0.000 0.188 67 N C 0.983 176.472 175.510 -0.035 0.000 1.146 67 N CA 1.150 54.174 53.050 -0.042 0.000 0.893 67 N CB 0.302 38.755 38.487 -0.056 0.000 0.975 67 N HN 0.360 nan 8.380 nan 0.000 0.451 68 G N -0.869 107.910 108.800 -0.036 0.000 2.217 68 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 68 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 68 G C -0.126 174.755 174.900 -0.032 0.000 0.990 68 G CA 0.149 45.230 45.100 -0.032 0.000 0.627 68 G HN 0.505 nan 8.290 nan 0.000 0.522 69 Q N 0.341 120.122 119.800 -0.032 0.000 2.454 69 Q HA 0.459 4.799 4.340 0.000 0.000 0.247 69 Q C 1.416 177.392 176.000 -0.040 0.000 1.028 69 Q CA 0.819 56.608 55.803 -0.024 0.000 0.910 69 Q CB 0.536 29.267 28.738 -0.012 0.000 1.276 69 Q HN 0.476 nan 8.270 nan 0.000 0.489 70 T N -2.483 112.049 114.554 -0.036 0.000 3.176 70 T HA 0.061 4.411 4.350 0.000 0.000 0.263 70 T C 0.359 175.005 174.700 -0.091 0.000 1.021 70 T CA -0.449 61.609 62.100 -0.069 0.000 0.905 70 T CB -0.151 68.685 68.868 -0.053 0.000 1.057 70 T HN 0.606 nan 8.240 nan 0.000 0.558 71 N N 0.484 119.160 118.700 -0.039 0.000 2.376 71 N HA 0.151 4.891 4.740 0.000 0.000 0.249 71 N C -0.461 175.034 175.510 -0.024 0.000 1.140 71 N CA -0.447 52.627 53.050 0.039 0.000 0.870 71 N CB -0.649 37.934 38.487 0.159 0.000 1.124 71 N HN 0.273 nan 8.380 nan 0.000 0.505 72 c N 0.652 119.111 118.600 -0.235 0.000 2.365 72 c HA 0.582 5.152 4.570 0.000 0.000 0.349 72 c C -0.712 173.077 174.090 -0.503 0.000 1.191 72 c CA -0.338 55.869 56.329 -0.203 0.000 2.114 72 c CB -0.250 42.170 42.510 -0.151 0.000 2.367 72 c HN 0.419 nan 8.230 nan 0.000 0.530 73 Y N 0.933 121.158 120.300 -0.125 0.000 2.457 73 Y HA 0.444 4.994 4.550 0.001 0.000 0.343 73 Y C -0.021 175.786 175.900 -0.154 0.000 0.994 73 Y CA -0.450 57.571 58.100 -0.132 0.000 1.031 73 Y CB 1.075 39.450 38.460 -0.142 0.000 1.246 73 Y HN 0.578 nan 8.280 nan 0.000 0.449 74 Q N 2.365 122.148 119.800 -0.029 0.000 2.271 74 Q HA 0.453 4.793 4.340 0.000 0.000 0.258 74 Q C -0.500 175.465 176.000 -0.059 0.000 0.936 74 Q CA -0.747 55.026 55.803 -0.050 0.000 0.909 74 Q CB 1.395 30.097 28.738 -0.060 0.000 1.253 74 Q HN 0.840 nan 8.270 nan 0.000 0.440 75 S N 3.272 118.972 115.700 -0.001 0.000 2.549 75 S HA 0.051 4.521 4.470 0.000 0.000 0.283 75 S C 0.512 175.216 174.600 0.173 0.000 1.320 75 S CA -0.370 57.841 58.200 0.019 0.000 1.058 75 S CB 0.312 63.560 63.200 0.080 0.000 0.882 75 S HN 0.634 nan 8.310 nan 0.000 0.498 76 Y N 2.284 122.668 120.300 0.141 0.000 2.242 76 Y HA 0.051 4.601 4.550 0.000 0.000 0.291 76 Y C 1.607 177.660 175.900 0.255 0.000 1.137 76 Y CA 0.245 58.431 58.100 0.142 0.000 1.181 76 Y CB -0.733 37.780 38.460 0.087 0.000 0.989 76 Y HN 0.588 nan 8.280 nan 0.000 0.527 77 S N -0.550 115.358 115.700 0.347 0.000 2.651 77 S HA 0.386 4.857 4.470 0.000 0.000 0.291 77 S C 0.204 174.782 174.600 -0.037 0.000 1.141 77 S CA -0.750 57.553 58.200 0.172 0.000 1.027 77 S CB 1.387 64.653 63.200 0.110 0.000 1.043 77 S HN 0.275 nan 8.310 nan 0.000 0.530 78 T N 0.096 114.483 114.554 -0.278 0.000 2.899 78 T HA 0.626 4.976 4.350 0.000 0.000 0.295 78 T C -0.226 174.408 174.700 -0.109 0.000 1.033 78 T CA -0.505 61.367 62.100 -0.380 0.000 1.084 78 T CB 0.052 68.716 68.868 -0.340 0.000 0.979 78 T HN 0.482 nan 8.240 nan 0.000 0.532 79 M N 1.561 121.130 119.600 -0.052 0.000 2.572 79 M HA 0.383 4.864 4.480 0.000 0.000 0.299 79 M C 0.089 176.414 176.300 0.042 0.000 1.205 79 M CA -0.914 54.398 55.300 0.021 0.000 0.876 79 M CB 2.631 35.267 32.600 0.060 0.000 1.728 79 M HN 0.725 nan 8.290 nan 0.000 0.458 80 S N 3.531 119.273 115.700 0.070 0.000 2.465 80 S HA 0.533 5.003 4.470 0.000 0.000 0.280 80 S C -0.579 174.103 174.600 0.137 0.000 1.232 80 S CA -0.563 57.705 58.200 0.113 0.000 1.066 80 S CB -0.439 62.843 63.200 0.137 0.000 0.929 80 S HN 0.555 nan 8.310 nan 0.000 0.494 81 I N 1.733 122.370 120.570 0.111 0.000 3.145 81 I HA 0.711 4.882 4.170 0.000 0.000 0.313 81 I C -0.855 175.309 176.117 0.079 0.000 1.122 81 I CA -0.871 60.437 61.300 0.012 0.000 0.987 81 I CB 2.368 40.384 38.000 0.028 0.000 1.236 81 I HN 0.302 nan 8.210 nan 0.000 0.453 82 T N 1.438 116.017 114.554 0.040 0.000 2.841 82 T HA 0.349 4.699 4.350 0.000 0.000 0.285 82 T C -1.173 173.590 174.700 0.105 0.000 0.991 82 T CA -0.378 61.807 62.100 0.142 0.000 0.966 82 T CB 1.230 70.263 68.868 0.275 0.000 0.962 82 T HN 0.490 nan 8.240 nan 0.000 0.438 83 D N 2.030 122.483 120.400 0.088 0.000 2.274 83 D HA 0.351 4.991 4.640 0.000 0.000 0.239 83 D C -0.439 175.921 176.300 0.100 0.000 1.104 83 D CA -0.184 53.849 54.000 0.055 0.000 0.840 83 D CB 1.082 41.915 40.800 0.055 0.000 1.100 83 D HN 0.478 nan 8.370 nan 0.000 0.477 84 c N 3.096 121.739 118.600 0.070 0.000 2.303 84 c HA 0.570 5.140 4.570 0.000 0.000 0.326 84 c C 0.575 174.770 174.090 0.175 0.000 1.285 84 c CA -0.721 55.678 56.329 0.115 0.000 1.675 84 c CB 0.188 42.691 42.510 -0.011 0.000 2.289 84 c HN 0.502 nan 8.230 nan 0.000 0.512 85 R N 2.080 122.749 120.500 0.281 0.000 2.514 85 R HA 0.274 4.614 4.340 0.000 0.000 0.296 85 R C -0.458 175.975 176.300 0.222 0.000 1.012 85 R CA -0.315 55.930 56.100 0.242 0.000 0.897 85 R CB 1.036 31.411 30.300 0.124 0.000 1.184 85 R HN 0.879 nan 8.270 nan 0.000 0.440 86 E N 2.150 122.395 120.200 0.075 0.000 2.452 86 E HA -0.025 4.325 4.350 0.000 0.000 0.261 86 E C -0.251 176.265 176.600 -0.139 0.000 0.987 86 E CA 0.315 56.523 56.400 -0.320 0.000 0.926 86 E CB 0.744 30.250 29.700 -0.324 0.000 0.934 86 E HN 0.636 nan 8.360 nan 0.000 0.452 87 T N 0.725 115.183 114.554 -0.160 0.000 2.788 87 T HA 0.225 4.576 4.350 0.000 0.000 0.287 87 T C 1.280 175.941 174.700 -0.065 0.000 1.007 87 T CA -0.342 61.715 62.100 -0.072 0.000 1.005 87 T CB 1.446 70.281 68.868 -0.055 0.000 1.012 87 T HN 0.498 nan 8.240 nan 0.000 0.530 88 G N 0.188 108.967 108.800 -0.035 0.000 2.443 88 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 88 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 88 G C 1.531 176.413 174.900 -0.030 0.000 1.131 88 G CA 0.664 45.748 45.100 -0.027 0.000 0.775 88 G HN 0.964 nan 8.290 nan 0.000 0.547 89 S N -0.551 115.130 115.700 -0.032 0.000 2.575 89 S HA 0.308 4.778 4.470 0.000 0.000 0.215 89 S C 1.019 175.596 174.600 -0.039 0.000 0.966 89 S CA 0.255 58.438 58.200 -0.028 0.000 0.911 89 S CB 0.164 63.352 63.200 -0.020 0.000 0.780 89 S HN 0.180 nan 8.310 nan 0.000 0.514 90 S N 1.750 117.411 115.700 -0.064 0.000 2.549 90 S HA 0.360 4.830 4.470 0.000 0.000 0.283 90 S C -0.579 173.992 174.600 -0.049 0.000 1.320 90 S CA -0.181 57.968 58.200 -0.085 0.000 1.058 90 S CB 0.142 63.236 63.200 -0.176 0.000 0.882 90 S HN 0.519 nan 8.310 nan 0.000 0.498 91 K N 3.124 123.509 120.400 -0.025 0.000 2.553 91 K HA 0.146 4.466 4.320 0.000 0.000 0.250 91 K C -1.471 175.163 176.600 0.057 0.000 0.953 91 K CA -0.661 55.639 56.287 0.022 0.000 0.800 91 K CB 1.489 33.998 32.500 0.015 0.000 1.243 91 K HN 0.707 nan 8.250 nan 0.000 0.435 92 Y N 5.003 125.284 120.300 -0.030 0.000 2.683 92 Y HA -0.014 4.536 4.550 0.000 0.000 0.340 92 Y C -1.005 174.889 175.900 -0.010 0.000 1.245 92 Y CA -0.511 57.580 58.100 -0.015 0.000 1.485 92 Y CB 0.700 39.155 38.460 -0.008 0.000 1.328 92 Y HN 0.546 nan 8.280 nan 0.000 0.603 93 P HA -0.028 nan 4.420 nan 0.000 0.231 93 P C -0.775 176.323 177.300 -0.336 0.000 1.168 93 P CA 0.761 63.283 63.100 -0.964 0.000 0.779 93 P CB 0.124 31.322 31.700 -0.836 0.000 0.844 94 N N 0.399 118.994 118.700 -0.174 0.000 2.895 94 N HA 0.111 4.851 4.740 0.000 0.000 0.277 94 N C -0.333 175.154 175.510 -0.039 0.000 1.185 94 N CA -0.223 52.778 53.050 -0.081 0.000 1.106 94 N CB -0.484 37.965 38.487 -0.063 0.000 1.422 94 N HN 0.140 nan 8.380 nan 0.000 0.521 95 c N 1.613 120.212 118.600 -0.001 0.000 2.632 95 c HA 0.556 5.126 4.570 0.000 0.000 0.415 95 c C 1.039 175.097 174.090 -0.054 0.000 1.332 95 c CA -0.934 55.383 56.329 -0.020 0.000 1.874 95 c CB -1.104 41.478 42.510 0.120 0.000 2.596 95 c HN 0.589 nan 8.230 nan 0.000 0.590 96 A N 3.450 126.136 122.820 -0.223 0.000 2.331 96 A HA 0.824 5.145 4.320 0.000 0.000 0.320 96 A C -1.250 176.127 177.584 -0.346 0.000 1.138 96 A CA -0.350 51.601 52.037 -0.145 0.000 0.790 96 A CB 0.601 19.552 19.000 -0.082 0.000 1.206 96 A HN 0.824 nan 8.150 nan 0.000 0.470 97 Y N 0.552 120.870 120.300 0.030 0.000 2.536 97 Y HA 0.619 5.169 4.550 0.001 0.000 0.347 97 Y C 0.157 176.086 175.900 0.048 0.000 1.000 97 Y CA -0.883 57.241 58.100 0.041 0.000 1.051 97 Y CB 2.191 40.682 38.460 0.051 0.000 1.259 97 Y HN 0.625 nan 8.280 nan 0.000 0.468 98 K N 0.844 121.373 120.400 0.215 0.000 2.185 98 K HA 0.472 4.792 4.320 0.000 0.000 0.269 98 K C -1.055 175.648 176.600 0.172 0.000 0.987 98 K CA -0.309 56.066 56.287 0.148 0.000 0.865 98 K CB 1.071 33.630 32.500 0.098 0.000 1.090 98 K HN 0.627 nan 8.250 nan 0.000 0.450 99 T N 3.472 118.118 114.554 0.153 0.000 2.767 99 T HA 0.390 4.741 4.350 0.000 0.000 0.288 99 T C -0.808 173.958 174.700 0.110 0.000 0.963 99 T CA -0.393 61.804 62.100 0.162 0.000 1.019 99 T CB 0.940 69.920 68.868 0.186 0.000 0.923 99 T HN 0.564 nan 8.240 nan 0.000 0.468 100 T N 4.461 119.078 114.554 0.105 0.000 2.890 100 T HA 0.303 4.654 4.350 0.000 0.000 0.295 100 T C -0.201 174.537 174.700 0.063 0.000 0.993 100 T CA -0.789 61.353 62.100 0.072 0.000 0.979 100 T CB 1.243 70.152 68.868 0.068 0.000 0.967 100 T HN 0.502 nan 8.240 nan 0.000 0.441 101 Q N 1.581 121.404 119.800 0.037 0.000 2.340 101 Q HA 0.724 5.064 4.340 0.000 0.000 0.249 101 Q C -0.292 175.732 176.000 0.039 0.000 0.957 101 Q CA -0.626 55.195 55.803 0.030 0.000 0.882 101 Q CB 1.278 30.012 28.738 -0.008 0.000 1.235 101 Q HN 0.807 nan 8.270 nan 0.000 0.439 102 A N 2.499 125.350 122.820 0.050 0.000 2.601 102 A HA 0.515 4.836 4.320 0.000 0.000 0.291 102 A C -1.536 176.075 177.584 0.045 0.000 1.075 102 A CA -0.901 51.163 52.037 0.045 0.000 0.671 102 A CB 1.544 20.575 19.000 0.053 0.000 1.277 102 A HN 0.730 nan 8.150 nan 0.000 0.417 103 N N 1.307 120.024 118.700 0.028 0.000 2.573 103 N HA 0.435 5.176 4.740 0.000 0.000 0.262 103 N C -1.281 174.219 175.510 -0.016 0.000 1.029 103 N CA -0.180 52.875 53.050 0.008 0.000 0.882 103 N CB 1.535 40.019 38.487 -0.005 0.000 1.204 103 N HN 0.597 nan 8.380 nan 0.000 0.519 104 K N 0.371 120.763 120.400 -0.014 0.000 2.495 104 K HA 0.400 4.720 4.320 0.000 0.000 0.268 104 K C -0.828 175.741 176.600 -0.052 0.000 1.008 104 K CA -0.782 55.489 56.287 -0.027 0.000 0.882 104 K CB 2.071 34.614 32.500 0.071 0.000 1.443 104 K HN 0.360 nan 8.250 nan 0.000 0.447 105 H N 1.510 120.615 119.070 0.059 0.000 2.683 105 H HA 0.226 4.782 4.556 0.000 0.000 0.339 105 H C 0.058 175.401 175.328 0.025 0.000 1.081 105 H CA -0.033 56.042 56.048 0.045 0.000 1.432 105 H CB 0.609 30.392 29.762 0.036 0.000 1.462 105 H HN 0.462 nan 8.280 nan 0.000 0.557 106 I N 0.266 120.903 120.570 0.110 0.000 2.607 106 I HA 0.517 4.687 4.170 0.000 0.000 0.305 106 I C -0.434 175.593 176.117 -0.149 0.000 0.995 106 I CA -0.914 60.364 61.300 -0.035 0.000 1.148 106 I CB 1.571 39.586 38.000 0.025 0.000 1.323 106 I HN 0.330 nan 8.210 nan 0.000 0.461 107 I N 5.614 125.966 120.570 -0.362 0.000 2.447 107 I HA 0.491 4.661 4.170 0.000 0.000 0.287 107 I C -0.542 175.326 176.117 -0.415 0.000 1.023 107 I CA -0.886 60.242 61.300 -0.287 0.000 1.083 107 I CB 1.942 39.816 38.000 -0.211 0.000 1.245 107 I HN 0.573 nan 8.210 nan 0.000 0.434 108 V N 2.670 122.434 119.914 -0.250 0.000 2.962 108 V HA 0.924 5.044 4.120 0.000 0.000 0.313 108 V C -0.143 175.884 176.094 -0.111 0.000 1.099 108 V CA -0.754 61.415 62.300 -0.218 0.000 0.971 108 V CB 1.770 33.441 31.823 -0.253 0.000 1.028 108 V HN 0.732 nan 8.190 nan 0.000 0.430 109 A N 1.936 124.710 122.820 -0.078 0.000 2.309 109 A HA 0.750 5.070 4.320 0.000 0.000 0.298 109 A C -0.054 177.437 177.584 -0.154 0.000 1.165 109 A CA -0.299 51.724 52.037 -0.023 0.000 0.821 109 A CB 0.332 19.389 19.000 0.096 0.000 1.102 109 A HN 1.167 nan 8.150 nan 0.000 0.500 110 c N 1.229 119.719 118.600 -0.183 0.000 2.493 110 c HA 0.907 5.478 4.570 0.000 0.000 0.326 110 c C 0.176 173.941 174.090 -0.541 0.000 1.200 110 c CA -0.354 55.636 56.329 -0.566 0.000 1.739 110 c CB 0.965 42.836 42.510 -1.064 0.000 2.300 110 c HN 1.016 nan 8.230 nan 0.000 0.500 111 E N 0.140 120.035 120.200 -0.508 0.000 2.416 111 E HA 0.519 4.869 4.350 0.000 0.000 0.280 111 E C -0.288 176.299 176.600 -0.022 0.000 1.055 111 E CA 0.280 56.608 56.400 -0.119 0.000 0.825 111 E CB 1.915 31.593 29.700 -0.037 0.000 1.312 111 E HN 1.434 nan 8.360 nan 0.000 0.452 112 G N 1.770 110.643 108.800 0.122 0.000 2.760 112 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 112 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 112 G C -0.991 173.984 174.900 0.124 0.000 1.359 112 G CA -0.140 45.013 45.100 0.088 0.000 0.861 112 G HN 0.573 nan 8.290 nan 0.000 0.541 113 N N 1.227 119.966 118.700 0.064 0.000 2.504 113 N HA 0.602 5.342 4.740 0.000 0.000 0.280 113 N C -1.475 174.052 175.510 0.027 0.000 1.052 113 N CA -1.001 52.079 53.050 0.051 0.000 0.887 113 N CB 1.116 39.621 38.487 0.030 0.000 1.323 113 N HN 0.745 nan 8.380 nan 0.000 0.509 114 P HA 0.050 nan 4.420 nan 0.000 0.269 114 P C -0.867 176.472 177.300 0.065 0.000 1.209 114 P CA -0.096 63.026 63.100 0.037 0.000 0.776 114 P CB 0.494 32.201 31.700 0.012 0.000 0.876 115 Y N 3.086 123.338 120.300 -0.079 0.000 2.640 115 Y HA 0.308 4.859 4.550 0.000 0.000 0.355 115 Y C 0.246 176.058 175.900 -0.146 0.000 1.088 115 Y CA -0.278 57.757 58.100 -0.108 0.000 1.443 115 Y CB -0.359 38.028 38.460 -0.121 0.000 1.224 115 Y HN 0.251 nan 8.280 nan 0.000 0.516 116 V N 3.860 123.597 119.914 -0.296 0.000 3.141 116 V HA 0.752 4.872 4.120 0.000 0.000 0.312 116 V C -2.935 172.876 176.094 -0.472 0.000 1.157 116 V CA -3.407 58.693 62.300 -0.332 0.000 1.041 116 V CB 1.999 33.706 31.823 -0.194 0.000 1.071 116 V HN 0.414 nan 8.190 nan 0.000 0.441 117 P HA 0.297 nan 4.420 nan 0.000 0.268 117 P C 0.399 177.241 177.300 -0.764 0.000 1.204 117 P CA 0.304 62.918 63.100 -0.810 0.000 0.768 117 P CB 0.980 31.868 31.700 -1.353 0.000 0.842 118 V N -0.608 118.967 119.914 -0.564 0.000 3.451 118 V HA 0.379 4.499 4.120 0.000 0.000 0.288 118 V C -0.080 175.693 176.094 -0.535 0.000 1.502 118 V CA 0.396 62.427 62.300 -0.447 0.000 1.026 118 V CB -0.473 31.079 31.823 -0.452 0.000 0.840 118 V HN 0.461 nan 8.190 nan 0.000 0.437 119 H N -0.104 119.005 119.070 0.066 0.000 3.038 119 H HA 0.466 5.022 4.556 0.001 0.000 0.362 119 H C -1.975 173.481 175.328 0.214 0.000 1.167 119 H CA -0.823 55.351 56.048 0.209 0.000 1.197 119 H CB 2.235 32.045 29.762 0.079 0.000 1.840 119 H HN 0.232 nan 8.280 nan 0.000 0.540 120 F N 2.195 122.254 119.950 0.181 0.000 2.361 120 F HA 0.148 4.675 4.527 0.000 0.000 0.364 120 F C 0.886 176.663 175.800 -0.039 0.000 1.120 120 F CA -0.238 57.727 58.000 -0.059 0.000 1.102 120 F CB 0.664 39.212 39.000 -0.755 0.000 1.183 120 F HN 0.539 nan 8.300 nan 0.000 0.476 121 D N 3.514 123.748 120.400 -0.276 0.000 2.197 121 D HA 0.369 5.010 4.640 0.000 0.000 0.212 121 D C -0.084 176.146 176.300 -0.118 0.000 0.963 121 D CA 1.314 55.231 54.000 -0.139 0.000 0.864 121 D CB 0.439 41.153 40.800 -0.145 0.000 1.009 121 D HN 0.609 nan 8.370 nan 0.000 0.479 122 A N -1.269 121.351 122.820 -0.334 0.000 2.490 122 A HA 0.544 4.864 4.320 0.000 0.000 0.292 122 A C -1.476 176.028 177.584 -0.134 0.000 1.047 122 A CA -0.279 51.711 52.037 -0.079 0.000 0.632 122 A CB 0.570 19.552 19.000 -0.030 0.000 1.323 122 A HN 0.166 nan 8.150 nan 0.000 0.448 123 S N -0.352 115.410 115.700 0.104 0.000 2.532 123 S HA 0.845 5.316 4.470 0.000 0.000 0.299 123 S C -0.180 174.480 174.600 0.099 0.000 1.105 123 S CA 0.047 58.327 58.200 0.133 0.000 1.018 123 S CB 0.898 64.246 63.200 0.246 0.000 1.021 123 S HN 2.272 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.979 119.914 0.109 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.364 62.300 0.107 0.000 1.235 124 V CB 0.000 31.853 31.823 0.050 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556