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 1z6d_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 0.000 176.611 176.600 0.018 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 1.988 122.199 120.200 0.019 0.000 2.608 2 E HA -0.047 4.343 4.350 0.066 0.000 0.259 2 E C -0.222 176.396 176.600 0.031 0.000 0.951 2 E CA 0.512 56.926 56.400 0.024 0.000 0.945 2 E CB 0.557 30.272 29.700 0.024 0.000 0.916 2 E HN 0.534 nan 8.360 nan 0.000 0.477 3 T N 1.448 116.023 114.554 0.035 0.000 2.860 3 T HA 0.308 4.698 4.350 0.066 0.000 0.299 3 T C 1.187 175.921 174.700 0.056 0.000 1.045 3 T CA -0.234 61.890 62.100 0.040 0.000 1.071 3 T CB 1.585 70.476 68.868 0.037 0.000 0.985 3 T HN 0.511 nan 8.240 nan 0.000 0.537 4 A N 1.730 124.584 122.820 0.058 0.000 1.933 4 A HA 0.178 4.538 4.320 0.066 0.000 0.218 4 A C 2.656 180.310 177.584 0.117 0.000 1.175 4 A CA 1.741 53.829 52.037 0.084 0.000 0.628 4 A CB -1.506 17.535 19.000 0.068 0.000 0.814 4 A HN 1.256 nan 8.150 nan 0.000 0.444 5 A N -0.124 122.744 122.820 0.080 0.000 1.902 5 A HA 0.152 4.512 4.320 0.066 0.000 0.217 5 A C 2.500 180.175 177.584 0.152 0.000 1.181 5 A CA 2.103 54.195 52.037 0.090 0.000 0.623 5 A CB -0.984 18.036 19.000 0.034 0.000 0.818 5 A HN 1.049 nan 8.150 nan 0.000 0.443 6 A N -0.332 122.551 122.820 0.106 0.000 1.930 6 A HA -0.139 4.221 4.320 0.066 0.000 0.217 6 A C 2.120 179.763 177.584 0.098 0.000 1.175 6 A CA 1.936 54.030 52.037 0.094 0.000 0.627 6 A CB -0.439 18.597 19.000 0.059 0.000 0.815 6 A HN 0.557 nan 8.150 nan 0.000 0.443 7 K N -1.377 119.084 120.400 0.101 0.000 2.057 7 K HA -0.175 4.185 4.320 0.066 0.000 0.207 7 K C 1.776 178.434 176.600 0.097 0.000 1.049 7 K CA 1.686 58.020 56.287 0.077 0.000 0.931 7 K CB -0.346 32.202 32.500 0.080 0.000 0.714 7 K HN 0.419 nan 8.250 nan 0.000 0.440 8 F N 2.120 122.112 119.950 0.069 0.000 2.126 8 F HA -0.179 4.381 4.527 0.056 0.000 0.299 8 F C 1.838 177.699 175.800 0.101 0.000 1.096 8 F CA 1.746 59.835 58.000 0.147 0.000 1.255 8 F CB 0.027 39.118 39.000 0.150 0.000 0.997 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N -0.124 120.202 120.200 0.210 0.000 2.110 9 E HA -0.254 4.136 4.350 0.066 0.000 0.193 9 E C 2.305 178.893 176.600 -0.021 0.000 0.988 9 E CA 1.120 57.581 56.400 0.102 0.000 0.804 9 E CB -0.294 29.493 29.700 0.144 0.000 0.745 9 E HN 0.415 nan 8.360 nan 0.000 0.458 10 R N 1.011 121.493 120.500 -0.030 0.000 2.075 10 R HA -0.150 4.230 4.340 0.066 0.000 0.232 10 R C 2.109 178.334 176.300 -0.126 0.000 1.126 10 R CA 1.473 57.543 56.100 -0.050 0.000 0.963 10 R CB 0.108 30.386 30.300 -0.038 0.000 0.858 10 R HN 0.178 nan 8.270 nan 0.000 0.435 11 Q N -1.577 118.026 119.800 -0.327 0.000 2.269 11 Q HA -0.049 4.331 4.340 0.066 0.000 0.201 11 Q C 0.923 176.315 176.000 -1.014 0.000 0.946 11 Q CA 0.762 56.156 55.803 -0.683 0.000 0.877 11 Q CB 0.518 28.667 28.738 -0.982 0.000 0.963 11 Q HN 0.573 nan 8.270 nan 0.000 0.472 12 H N -1.984 116.777 119.070 -0.515 0.000 3.440 12 H HA 0.254 4.854 4.556 0.074 0.000 0.259 12 H C 0.062 175.210 175.328 -0.300 0.000 1.120 12 H CA 0.007 55.648 56.048 -0.677 0.000 1.191 12 H CB 0.967 30.046 29.762 -1.137 0.000 1.537 12 H HN 0.081 nan 8.280 nan 0.000 0.547 13 M N 1.535 121.117 119.600 -0.029 0.000 2.180 13 M HA 0.212 4.732 4.480 0.066 0.000 0.350 13 M C -0.575 175.816 176.300 0.151 0.000 1.125 13 M CA -0.282 55.068 55.300 0.083 0.000 1.031 13 M CB 1.441 34.098 32.600 0.095 0.000 1.623 13 M HN -0.012 nan 8.290 nan 0.000 0.451 14 D N 1.127 121.629 120.400 0.171 0.000 2.517 14 D HA 0.325 5.005 4.640 0.066 0.000 0.263 14 D C 0.228 176.670 176.300 0.236 0.000 1.233 14 D CA -0.013 54.092 54.000 0.175 0.000 0.849 14 D CB 0.841 41.745 40.800 0.172 0.000 1.261 14 D HN 0.421 nan 8.370 nan 0.000 0.516 15 S N -0.040 115.747 115.700 0.146 0.000 2.428 15 S HA -0.145 4.365 4.470 0.066 0.000 0.230 15 S C 2.109 176.767 174.600 0.097 0.000 1.014 15 S CA 1.069 59.346 58.200 0.129 0.000 0.957 15 S CB -0.051 63.204 63.200 0.091 0.000 0.784 15 S HN 0.632 nan 8.310 nan 0.000 0.499 16 S N 0.820 116.562 115.700 0.070 0.000 2.389 16 S HA -0.146 4.363 4.470 0.066 0.000 0.231 16 S C 1.096 175.695 174.600 -0.002 0.000 1.052 16 S CA 1.588 59.805 58.200 0.028 0.000 1.053 16 S CB -0.771 62.437 63.200 0.014 0.000 0.886 16 S HN 0.450 nan 8.310 nan 0.000 0.456 17 T N -0.031 114.503 114.554 -0.034 0.000 2.888 17 T HA 0.513 4.903 4.350 0.066 0.000 0.284 17 T C 0.943 175.536 174.700 -0.178 0.000 1.017 17 T CA -0.268 61.751 62.100 -0.134 0.000 1.022 17 T CB 1.663 70.403 68.868 -0.214 0.000 1.013 17 T HN 0.232 nan 8.240 nan 0.000 0.465 18 S N 2.512 118.129 115.700 -0.140 0.000 2.383 18 S HA 0.298 4.807 4.470 0.066 0.000 0.227 18 S C 0.755 175.252 174.600 -0.171 0.000 1.026 18 S CA 0.665 58.807 58.200 -0.095 0.000 0.981 18 S CB -0.109 63.054 63.200 -0.063 0.000 0.818 18 S HN 1.011 nan 8.310 nan 0.000 0.472 19 A N -0.135 122.492 122.820 -0.321 0.000 2.589 19 A HA 0.750 5.110 4.320 0.066 0.000 0.296 19 A C -1.110 176.160 177.584 -0.525 0.000 1.062 19 A CA -0.335 51.478 52.037 -0.374 0.000 0.686 19 A CB 0.924 19.822 19.000 -0.170 0.000 1.282 19 A HN 0.334 nan 8.150 nan 0.000 0.404 20 A N 1.194 123.634 122.820 -0.634 0.000 2.910 20 A HA 0.561 4.921 4.320 0.066 0.000 0.316 20 A C 0.408 177.740 177.584 -0.420 0.000 1.493 20 A CA 0.003 51.543 52.037 -0.829 0.000 1.150 20 A CB -0.709 17.287 19.000 -1.674 0.000 1.159 20 A HN 0.957 nan 8.150 nan 0.000 0.526 21 S N 0.641 116.201 115.700 -0.233 0.000 2.552 21 S HA 0.212 4.722 4.470 0.066 0.000 0.246 21 S C 0.526 175.096 174.600 -0.049 0.000 1.019 21 S CA 0.023 58.154 58.200 -0.116 0.000 1.045 21 S CB -0.185 62.958 63.200 -0.095 0.000 0.784 21 S HN 0.724 nan 8.310 nan 0.000 0.453 22 S N 1.147 116.840 115.700 -0.013 0.000 2.503 22 S HA 0.363 4.873 4.470 0.066 0.000 0.301 22 S C 1.217 175.858 174.600 0.069 0.000 1.087 22 S CA -0.462 57.760 58.200 0.036 0.000 1.042 22 S CB 1.424 64.661 63.200 0.061 0.000 1.043 22 S HN 0.298 nan 8.310 nan 0.000 0.489 23 S N 3.579 119.312 115.700 0.055 0.000 2.474 23 S HA -0.084 4.426 4.470 0.066 0.000 0.235 23 S C 1.126 175.783 174.600 0.094 0.000 0.997 23 S CA 1.343 59.583 58.200 0.068 0.000 0.949 23 S CB -0.561 62.667 63.200 0.047 0.000 0.766 23 S HN 0.753 nan 8.310 nan 0.000 0.517 24 N N -0.183 118.570 118.700 0.089 0.000 2.236 24 N HA 0.177 4.957 4.740 0.066 0.000 0.196 24 N C 0.882 176.439 175.510 0.080 0.000 1.114 24 N CA -0.280 52.817 53.050 0.077 0.000 0.859 24 N CB -0.364 38.149 38.487 0.042 0.000 0.982 24 N HN 0.499 nan 8.380 nan 0.000 0.493 25 Y N 0.308 120.598 120.300 -0.018 0.000 2.069 25 Y HA -0.399 4.188 4.550 0.062 0.000 0.278 25 Y C 2.097 177.955 175.900 -0.070 0.000 1.175 25 Y CA 1.979 60.046 58.100 -0.055 0.000 1.134 25 Y CB -0.619 37.811 38.460 -0.051 0.000 0.965 25 Y HN 0.161 nan 8.280 nan 0.000 0.498 26 c N 0.878 119.538 118.600 0.099 0.000 2.429 26 c HA -0.197 4.412 4.570 0.066 0.000 0.277 26 c C 2.513 176.515 174.090 -0.146 0.000 1.262 26 c CA 1.302 57.606 56.329 -0.042 0.000 1.733 26 c CB -1.435 41.144 42.510 0.115 0.000 2.010 26 c HN 0.658 nan 8.230 nan 0.000 0.483 27 N N 0.832 119.543 118.700 0.019 0.000 2.069 27 N HA -0.161 4.619 4.740 0.066 0.000 0.191 27 N C 1.752 177.228 175.510 -0.057 0.000 1.031 27 N CA 1.465 54.556 53.050 0.067 0.000 0.852 27 N CB -0.574 37.972 38.487 0.099 0.000 1.018 27 N HN 0.665 nan 8.380 nan 0.000 0.423 28 Q N -0.408 119.311 119.800 -0.135 0.000 2.046 28 Q HA 0.046 4.426 4.340 0.066 0.000 0.200 28 Q C 1.983 177.813 176.000 -0.283 0.000 0.975 28 Q CA 0.972 56.665 55.803 -0.183 0.000 0.836 28 Q CB -0.023 28.599 28.738 -0.194 0.000 0.896 28 Q HN 0.280 nan 8.270 nan 0.000 0.428 29 M N -0.263 119.046 119.600 -0.485 0.000 2.099 29 M HA -0.079 4.440 4.480 0.066 0.000 0.262 29 M C 2.096 178.202 176.300 -0.322 0.000 1.067 29 M CA 1.315 56.239 55.300 -0.627 0.000 1.124 29 M CB -0.611 31.235 32.600 -1.258 0.000 1.353 29 M HN 0.314 nan 8.290 nan 0.000 0.410 30 M N -0.170 119.283 119.600 -0.245 0.000 2.159 30 M HA -0.193 4.327 4.480 0.066 0.000 0.263 30 M C 2.071 178.324 176.300 -0.078 0.000 1.063 30 M CA 1.497 56.700 55.300 -0.161 0.000 1.110 30 M CB -1.296 31.036 32.600 -0.448 0.000 1.374 30 M HN 0.276 nan 8.290 nan 0.000 0.411 31 K N 0.467 120.823 120.400 -0.073 0.000 2.025 31 K HA -0.128 4.232 4.320 0.066 0.000 0.207 31 K C 2.111 178.681 176.600 -0.050 0.000 1.049 31 K CA 1.849 58.118 56.287 -0.030 0.000 0.933 31 K CB -0.003 32.481 32.500 -0.026 0.000 0.714 31 K HN 0.368 nan 8.250 nan 0.000 0.438 32 S N 0.188 115.830 115.700 -0.097 0.000 2.447 32 S HA -0.041 4.469 4.470 0.066 0.000 0.233 32 S C 1.465 176.022 174.600 -0.071 0.000 1.006 32 S CA 0.514 58.656 58.200 -0.095 0.000 0.957 32 S CB -0.051 63.061 63.200 -0.146 0.000 0.773 32 S HN 0.220 nan 8.310 nan 0.000 0.507 33 R N 1.267 121.732 120.500 -0.058 0.000 2.427 33 R HA 0.303 4.682 4.340 0.066 0.000 0.262 33 R C -0.122 176.164 176.300 -0.024 0.000 0.943 33 R CA 0.026 56.110 56.100 -0.028 0.000 1.081 33 R CB -0.944 29.372 30.300 0.027 0.000 1.166 33 R HN 0.418 nan 8.270 nan 0.000 0.534 34 N N 0.342 119.032 118.700 -0.017 0.000 2.782 34 N HA -0.168 4.612 4.740 0.066 0.000 0.251 34 N C 0.309 175.820 175.510 0.001 0.000 1.101 34 N CA 0.628 53.677 53.050 -0.002 0.000 0.764 34 N CB -1.598 36.886 38.487 -0.004 0.000 1.122 34 N HN 0.290 nan 8.380 nan 0.000 0.561 35 L N -0.105 121.117 121.223 -0.003 0.000 2.592 35 L HA 0.118 4.498 4.340 0.066 0.000 0.227 35 L C 1.563 178.473 176.870 0.067 0.000 1.127 35 L CA 1.260 56.100 54.840 -0.001 0.000 0.884 35 L CB -0.023 42.005 42.059 -0.052 0.000 1.065 35 L HN 0.309 nan 8.230 nan 0.000 0.457 36 T N -5.398 109.214 114.554 0.098 0.000 3.200 36 T HA 0.070 4.459 4.350 0.066 0.000 0.284 36 T C 1.353 176.188 174.700 0.225 0.000 1.009 36 T CA -0.436 61.776 62.100 0.187 0.000 0.907 36 T CB 0.397 69.388 68.868 0.206 0.000 1.120 36 T HN 0.082 nan 8.240 nan 0.000 0.534 37 K N 1.657 122.138 120.400 0.135 0.000 1.973 37 K HA -0.138 4.222 4.320 0.066 0.000 0.212 37 K C 0.966 177.673 176.600 0.178 0.000 1.047 37 K CA 2.129 58.496 56.287 0.134 0.000 0.937 37 K CB -0.094 32.441 32.500 0.059 0.000 0.721 37 K HN 0.232 nan 8.250 nan 0.000 0.440 38 D N -0.071 120.328 120.400 -0.001 0.000 2.388 38 D HA 0.035 4.715 4.640 0.066 0.000 0.208 38 D C 0.311 176.154 176.300 -0.761 0.000 1.035 38 D CA 0.300 54.179 54.000 -0.203 0.000 0.875 38 D CB 0.562 41.285 40.800 -0.129 0.000 0.984 38 D HN 0.360 nan 8.370 nan 0.000 0.508 39 R N -1.038 119.140 120.500 -0.536 0.000 2.733 39 R HA 0.494 4.874 4.340 0.066 0.000 0.272 39 R C -1.317 174.936 176.300 -0.078 0.000 1.029 39 R CA -0.755 55.017 56.100 -0.547 0.000 0.888 39 R CB 0.453 30.567 30.300 -0.309 0.000 1.251 39 R HN -0.188 nan 8.270 nan 0.000 0.464 40 c N 1.585 120.219 118.600 0.057 0.000 2.482 40 c HA 0.285 4.895 4.570 0.066 0.000 0.378 40 c C 0.518 174.682 174.090 0.123 0.000 1.284 40 c CA -0.449 55.977 56.329 0.162 0.000 1.826 40 c CB -0.170 42.407 42.510 0.112 0.000 2.473 40 c HN 0.718 nan 8.230 nan 0.000 0.562 41 K N 4.510 125.009 120.400 0.165 0.000 2.402 41 K HA 0.085 4.445 4.320 0.066 0.000 0.285 41 K C -1.630 175.095 176.600 0.207 0.000 1.054 41 K CA -0.767 55.591 56.287 0.118 0.000 1.001 41 K CB 0.709 33.239 32.500 0.050 0.000 0.946 41 K HN 0.366 nan 8.250 nan 0.000 0.473 42 P HA -0.119 nan 4.420 nan 0.000 0.216 42 P C -0.579 176.833 177.300 0.187 0.000 1.153 42 P CA 0.615 63.792 63.100 0.129 0.000 0.848 42 P CB 0.341 32.076 31.700 0.060 0.000 0.787 43 V N -0.583 119.402 119.914 0.118 0.000 2.686 43 V HA 0.523 4.683 4.120 0.066 0.000 0.306 43 V C -0.751 175.334 176.094 -0.014 0.000 1.065 43 V CA -0.560 61.785 62.300 0.075 0.000 0.894 43 V CB 1.802 33.660 31.823 0.057 0.000 1.004 43 V HN -0.043 nan 8.190 nan 0.000 0.424 44 N N 1.386 120.026 118.700 -0.100 0.000 2.452 44 N HA 0.475 5.255 4.740 0.066 0.000 0.277 44 N C -1.137 174.121 175.510 -0.420 0.000 1.078 44 N CA -0.271 52.605 53.050 -0.289 0.000 0.947 44 N CB 2.211 40.446 38.487 -0.419 0.000 1.655 44 N HN 0.611 nan 8.380 nan 0.000 0.490 45 T N 2.893 117.100 114.554 -0.579 0.000 2.795 45 T HA 0.499 4.889 4.350 0.066 0.000 0.282 45 T C -0.834 173.408 174.700 -0.765 0.000 0.980 45 T CA -0.034 61.675 62.100 -0.652 0.000 1.012 45 T CB 0.128 68.434 68.868 -0.936 0.000 0.936 45 T HN 0.237 nan 8.240 nan 0.000 0.457 46 F N 1.775 121.558 119.950 -0.278 0.000 2.443 46 F HA 0.559 5.134 4.527 0.080 0.000 0.335 46 F C 0.088 175.616 175.800 -0.453 0.000 1.104 46 F CA -1.010 56.822 58.000 -0.279 0.000 1.013 46 F CB 1.387 40.330 39.000 -0.094 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.570 123.378 119.914 -0.177 0.000 2.435 47 V HA 0.216 4.376 4.120 0.066 0.000 0.290 47 V C 0.356 176.337 176.094 -0.189 0.000 1.030 47 V CA -0.663 61.520 62.300 -0.194 0.000 0.881 47 V CB 1.256 33.095 31.823 0.026 0.000 0.983 47 V HN 0.747 nan 8.190 nan 0.000 0.445 48 H N 1.172 120.292 119.070 0.083 0.000 2.551 48 H HA 0.258 4.857 4.556 0.072 0.000 0.271 48 H C 0.702 176.060 175.328 0.049 0.000 0.984 48 H CA -0.104 55.977 56.048 0.055 0.000 1.164 48 H CB 0.534 30.303 29.762 0.012 0.000 1.437 48 H HN 0.595 nan 8.280 nan 0.000 0.550 49 E N 1.357 121.638 120.200 0.135 0.000 2.369 49 E HA 0.078 4.468 4.350 0.066 0.000 0.255 49 E C 0.714 177.372 176.600 0.096 0.000 1.172 49 E CA -0.216 56.245 56.400 0.101 0.000 0.932 49 E CB 0.854 30.603 29.700 0.082 0.000 1.040 49 E HN 0.230 nan 8.360 nan 0.000 0.454 50 S N 0.175 115.921 115.700 0.076 0.000 2.573 50 S HA -0.035 4.474 4.470 0.066 0.000 0.277 50 S C 1.170 175.817 174.600 0.078 0.000 1.346 50 S CA -0.594 57.647 58.200 0.069 0.000 1.034 50 S CB 0.536 63.767 63.200 0.052 0.000 0.879 50 S HN 0.500 nan 8.310 nan 0.000 0.528 51 L N 2.483 123.753 121.223 0.079 0.000 2.079 51 L HA -0.010 4.370 4.340 0.066 0.000 0.210 51 L C 2.586 179.493 176.870 0.062 0.000 1.081 51 L CA 2.419 57.312 54.840 0.088 0.000 0.752 51 L CB -1.542 40.567 42.059 0.082 0.000 0.896 51 L HN 0.958 nan 8.230 nan 0.000 0.433 52 A N -0.952 121.896 122.820 0.046 0.000 1.902 52 A HA -0.228 4.132 4.320 0.066 0.000 0.217 52 A C 1.998 179.597 177.584 0.025 0.000 1.181 52 A CA 1.925 53.980 52.037 0.030 0.000 0.623 52 A CB -0.814 18.201 19.000 0.026 0.000 0.818 52 A HN 0.519 nan 8.150 nan 0.000 0.443 53 D N -0.547 119.876 120.400 0.037 0.000 2.144 53 D HA -0.070 4.610 4.640 0.066 0.000 0.200 53 D C 2.024 178.341 176.300 0.029 0.000 0.978 53 D CA 1.261 55.281 54.000 0.034 0.000 0.833 53 D CB -0.219 40.608 40.800 0.045 0.000 0.961 53 D HN 0.226 nan 8.370 nan 0.000 0.470 54 V N 0.598 120.543 119.914 0.051 0.000 2.379 54 V HA -0.200 3.960 4.120 0.066 0.000 0.245 54 V C 2.349 178.435 176.094 -0.013 0.000 1.044 54 V CA 1.380 63.715 62.300 0.059 0.000 1.036 54 V CB -0.491 31.425 31.823 0.154 0.000 0.664 54 V HN 0.178 nan 8.190 nan 0.000 0.453 55 Q N 0.083 119.871 119.800 -0.019 0.000 2.170 55 Q HA -0.161 4.219 4.340 0.066 0.000 0.203 55 Q C 2.346 178.287 176.000 -0.098 0.000 0.976 55 Q CA 1.611 57.367 55.803 -0.079 0.000 0.858 55 Q CB -0.417 28.295 28.738 -0.044 0.000 0.907 55 Q HN 0.672 nan 8.270 nan 0.000 0.433 56 A N 0.387 123.171 122.820 -0.061 0.000 2.070 56 A HA -0.119 4.240 4.320 0.066 0.000 0.220 56 A C 2.236 179.746 177.584 -0.124 0.000 1.159 56 A CA 0.963 52.958 52.037 -0.070 0.000 0.656 56 A CB -0.493 18.490 19.000 -0.028 0.000 0.800 56 A HN 0.219 nan 8.150 nan 0.000 0.453 57 V N -0.818 119.018 119.914 -0.129 0.000 2.469 57 V HA -0.339 3.821 4.120 0.066 0.000 0.251 57 V C 2.357 178.299 176.094 -0.253 0.000 1.064 57 V CA 1.906 64.108 62.300 -0.163 0.000 1.066 57 V CB -1.243 30.519 31.823 -0.102 0.000 0.667 57 V HN 0.718 nan 8.190 nan 0.000 0.461 58 c N -0.194 118.199 118.600 -0.344 0.000 2.443 58 c HA -0.031 4.579 4.570 0.066 0.000 0.290 58 c C 2.339 176.018 174.090 -0.685 0.000 1.476 58 c CA 0.978 56.914 56.329 -0.655 0.000 1.772 58 c CB -1.385 40.820 42.510 -0.508 0.000 1.714 58 c HN 0.548 nan 8.230 nan 0.000 0.562 59 S N -0.504 114.987 115.700 -0.348 0.000 2.602 59 S HA 0.133 4.643 4.470 0.066 0.000 0.240 59 S C 0.798 175.309 174.600 -0.149 0.000 0.992 59 S CA -0.144 57.938 58.200 -0.197 0.000 0.971 59 S CB 0.194 63.338 63.200 -0.093 0.000 0.855 59 S HN 0.690 nan 8.310 nan 0.000 0.481 60 Q N 1.275 120.930 119.800 -0.241 0.000 3.078 60 Q HA 0.357 4.737 4.340 0.066 0.000 0.209 60 Q C 0.066 175.974 176.000 -0.153 0.000 1.169 60 Q CA -0.647 54.812 55.803 -0.573 0.000 0.335 60 Q CB 0.296 28.391 28.738 -1.071 0.000 5.772 60 Q HN 0.044 nan 8.270 nan 0.000 0.311 61 K N 2.375 122.660 120.400 -0.191 0.000 2.284 61 K HA 0.092 4.451 4.320 0.066 0.000 0.287 61 K C -0.677 175.923 176.600 0.001 0.000 1.081 61 K CA 0.012 56.349 56.287 0.084 0.000 0.910 61 K CB 0.167 32.754 32.500 0.145 0.000 1.088 61 K HN 0.374 nan 8.250 nan 0.000 0.478 62 N N 3.811 122.469 118.700 -0.070 0.000 2.475 62 N HA 0.073 4.852 4.740 0.066 0.000 0.267 62 N C -0.687 174.650 175.510 -0.288 0.000 1.169 62 N CA -0.302 52.471 53.050 -0.463 0.000 0.947 62 N CB 0.701 39.005 38.487 -0.304 0.000 1.061 62 N HN 0.359 nan 8.380 nan 0.000 0.466 63 V N 0.383 120.088 119.914 -0.348 0.000 3.130 63 V HA 0.791 4.951 4.120 0.066 0.000 0.310 63 V C -0.128 175.852 176.094 -0.189 0.000 1.158 63 V CA -1.206 60.975 62.300 -0.199 0.000 1.029 63 V CB 0.974 32.709 31.823 -0.147 0.000 1.057 63 V HN 0.702 nan 8.190 nan 0.000 0.436 64 A N 0.946 123.693 122.820 -0.121 0.000 2.445 64 A HA 0.552 4.911 4.320 0.066 0.000 0.242 64 A C 0.471 178.006 177.584 -0.082 0.000 1.075 64 A CA 0.031 52.011 52.037 -0.094 0.000 0.777 64 A CB -0.202 18.759 19.000 -0.064 0.000 1.013 64 A HN 1.235 nan 8.150 nan 0.000 0.493 65 c N 1.303 119.865 118.600 -0.064 0.000 2.500 65 c HA 0.289 4.899 4.570 0.066 0.000 0.367 65 c C 2.228 176.306 174.090 -0.020 0.000 1.283 65 c CA -0.429 55.880 56.329 -0.033 0.000 2.456 65 c CB 0.745 43.241 42.510 -0.023 0.000 2.457 65 c HN 1.106 nan 8.230 nan 0.000 0.632 66 K N 1.606 122.010 120.400 0.007 0.000 2.103 66 K HA -0.191 4.169 4.320 0.066 0.000 0.207 66 K C 1.506 178.102 176.600 -0.005 0.000 1.048 66 K CA 2.320 58.612 56.287 0.009 0.000 0.930 66 K CB -0.223 32.300 32.500 0.039 0.000 0.716 66 K HN 0.841 nan 8.250 nan 0.000 0.444 67 N N -0.521 118.168 118.700 -0.019 0.000 2.521 67 N HA -0.010 4.770 4.740 0.066 0.000 0.188 67 N C 1.016 176.507 175.510 -0.031 0.000 1.146 67 N CA 1.157 54.188 53.050 -0.033 0.000 0.893 67 N CB 0.267 38.717 38.487 -0.063 0.000 0.975 67 N HN 0.409 nan 8.380 nan 0.000 0.451 68 G N -1.244 107.539 108.800 -0.030 0.000 2.217 68 G HA2 -0.285 3.715 3.960 0.066 0.000 0.246 68 G HA3 -0.285 3.715 3.960 0.066 0.000 0.246 68 G C -0.076 174.805 174.900 -0.033 0.000 0.990 68 G CA 0.076 45.159 45.100 -0.029 0.000 0.627 68 G HN 0.403 nan 8.290 nan 0.000 0.522 69 Q N 0.451 120.229 119.800 -0.037 0.000 2.524 69 Q HA 0.382 4.762 4.340 0.066 0.000 0.246 69 Q C 1.547 177.521 176.000 -0.043 0.000 1.063 69 Q CA 1.247 57.029 55.803 -0.034 0.000 0.945 69 Q CB 0.634 29.351 28.738 -0.036 0.000 1.292 69 Q HN 0.677 nan 8.270 nan 0.000 0.518 70 T N -2.541 111.990 114.554 -0.038 0.000 3.129 70 T HA 0.061 4.450 4.350 0.066 0.000 0.267 70 T C 0.498 175.148 174.700 -0.083 0.000 1.018 70 T CA -0.342 61.720 62.100 -0.063 0.000 0.903 70 T CB -0.092 68.749 68.868 -0.045 0.000 1.067 70 T HN 0.529 nan 8.240 nan 0.000 0.549 71 N N 0.518 119.195 118.700 -0.038 0.000 2.320 71 N HA 0.151 4.931 4.740 0.066 0.000 0.237 71 N C -0.390 175.114 175.510 -0.010 0.000 1.129 71 N CA -0.450 52.625 53.050 0.041 0.000 0.854 71 N CB -0.736 37.831 38.487 0.134 0.000 1.083 71 N HN 0.281 nan 8.380 nan 0.000 0.504 72 c N 0.563 119.043 118.600 -0.201 0.000 2.364 72 c HA 0.561 5.170 4.570 0.066 0.000 0.356 72 c C -0.608 173.184 174.090 -0.498 0.000 1.201 72 c CA -0.320 55.901 56.329 -0.180 0.000 2.227 72 c CB -0.353 42.084 42.510 -0.123 0.000 2.387 72 c HN 0.415 nan 8.230 nan 0.000 0.546 73 Y N 0.807 121.040 120.300 -0.110 0.000 2.457 73 Y HA 0.421 5.010 4.550 0.065 0.000 0.343 73 Y C -0.016 175.799 175.900 -0.142 0.000 0.994 73 Y CA -0.402 57.627 58.100 -0.119 0.000 1.031 73 Y CB 1.128 39.509 38.460 -0.132 0.000 1.246 73 Y HN 0.580 nan 8.280 nan 0.000 0.449 74 Q N 2.405 122.196 119.800 -0.015 0.000 2.271 74 Q HA 0.418 4.797 4.340 0.066 0.000 0.258 74 Q C -0.484 175.499 176.000 -0.028 0.000 0.936 74 Q CA -0.758 55.025 55.803 -0.033 0.000 0.909 74 Q CB 1.361 30.073 28.738 -0.043 0.000 1.253 74 Q HN 0.830 nan 8.270 nan 0.000 0.440 75 S N 3.466 119.177 115.700 0.019 0.000 2.537 75 S HA 0.011 4.521 4.470 0.066 0.000 0.286 75 S C 0.540 175.278 174.600 0.229 0.000 1.299 75 S CA -0.305 57.922 58.200 0.044 0.000 1.067 75 S CB 0.270 63.515 63.200 0.075 0.000 0.864 75 S HN 0.624 nan 8.310 nan 0.000 0.494 76 Y N 2.588 122.982 120.300 0.156 0.000 2.224 76 Y HA 0.022 4.612 4.550 0.066 0.000 0.289 76 Y C 1.736 177.790 175.900 0.257 0.000 1.146 76 Y CA 0.320 58.518 58.100 0.163 0.000 1.182 76 Y CB -0.882 37.635 38.460 0.095 0.000 0.983 76 Y HN 0.593 nan 8.280 nan 0.000 0.524 77 S N -0.310 115.577 115.700 0.311 0.000 2.646 77 S HA 0.332 4.841 4.470 0.066 0.000 0.276 77 S C 0.341 174.828 174.600 -0.189 0.000 1.222 77 S CA -0.635 57.626 58.200 0.103 0.000 1.014 77 S CB 1.187 64.429 63.200 0.071 0.000 0.991 77 S HN 0.327 nan 8.310 nan 0.000 0.533 78 T N 0.129 114.433 114.554 -0.417 0.000 2.860 78 T HA 0.554 4.943 4.350 0.066 0.000 0.299 78 T C -0.193 174.414 174.700 -0.154 0.000 1.045 78 T CA -0.417 61.412 62.100 -0.452 0.000 1.071 78 T CB 0.028 68.688 68.868 -0.347 0.000 0.985 78 T HN 0.479 nan 8.240 nan 0.000 0.537 79 M N 1.588 121.135 119.600 -0.088 0.000 2.518 79 M HA 0.364 4.884 4.480 0.066 0.000 0.300 79 M C 0.103 176.413 176.300 0.016 0.000 1.175 79 M CA -0.886 54.410 55.300 -0.008 0.000 0.890 79 M CB 2.625 35.242 32.600 0.028 0.000 1.710 79 M HN 0.779 nan 8.290 nan 0.000 0.453 80 S N 3.559 119.287 115.700 0.047 0.000 2.488 80 S HA 0.524 5.034 4.470 0.066 0.000 0.278 80 S C -0.609 174.038 174.600 0.079 0.000 1.259 80 S CA -0.527 57.727 58.200 0.089 0.000 1.061 80 S CB -0.365 62.913 63.200 0.131 0.000 0.910 80 S HN 0.547 nan 8.310 nan 0.000 0.491 81 I N 1.821 122.424 120.570 0.054 0.000 3.042 81 I HA 0.704 4.913 4.170 0.066 0.000 0.310 81 I C -0.884 175.235 176.117 0.002 0.000 1.117 81 I CA -0.807 60.451 61.300 -0.070 0.000 1.003 81 I CB 2.482 40.469 38.000 -0.021 0.000 1.228 81 I HN 0.328 nan 8.210 nan 0.000 0.443 82 T N 1.862 116.394 114.554 -0.036 0.000 2.840 82 T HA 0.348 4.737 4.350 0.066 0.000 0.287 82 T C -1.066 173.683 174.700 0.083 0.000 0.991 82 T CA -0.395 61.760 62.100 0.091 0.000 0.964 82 T CB 1.098 70.072 68.868 0.177 0.000 0.954 82 T HN 0.496 nan 8.240 nan 0.000 0.438 83 D N 2.058 122.496 120.400 0.064 0.000 2.249 83 D HA 0.315 4.994 4.640 0.066 0.000 0.246 83 D C -0.401 175.958 176.300 0.099 0.000 1.114 83 D CA -0.178 53.847 54.000 0.041 0.000 0.854 83 D CB 1.035 41.860 40.800 0.040 0.000 1.132 83 D HN 0.492 nan 8.370 nan 0.000 0.461 84 c N 3.401 122.049 118.600 0.080 0.000 2.281 84 c HA 0.536 5.146 4.570 0.066 0.000 0.325 84 c C 0.562 174.759 174.090 0.179 0.000 1.282 84 c CA -0.802 55.604 56.329 0.128 0.000 1.640 84 c CB 0.132 42.652 42.510 0.016 0.000 2.288 84 c HN 0.498 nan 8.230 nan 0.000 0.507 85 R N 2.286 122.947 120.500 0.270 0.000 2.575 85 R HA 0.350 4.730 4.340 0.066 0.000 0.293 85 R C -0.397 176.045 176.300 0.237 0.000 0.983 85 R CA -0.344 55.902 56.100 0.244 0.000 0.887 85 R CB 1.172 31.546 30.300 0.124 0.000 1.184 85 R HN 0.890 nan 8.270 nan 0.000 0.445 86 E N 2.059 122.320 120.200 0.101 0.000 2.442 86 E HA -0.021 4.369 4.350 0.066 0.000 0.262 86 E C -0.274 176.257 176.600 -0.115 0.000 1.004 86 E CA 0.105 56.352 56.400 -0.256 0.000 0.928 86 E CB 0.751 30.290 29.700 -0.267 0.000 0.937 86 E HN 0.641 nan 8.360 nan 0.000 0.446 87 T N 0.943 115.409 114.554 -0.146 0.000 2.813 87 T HA 0.186 4.575 4.350 0.066 0.000 0.297 87 T C 1.273 175.937 174.700 -0.061 0.000 1.036 87 T CA -0.306 61.753 62.100 -0.067 0.000 1.044 87 T CB 1.335 70.170 68.868 -0.055 0.000 0.993 87 T HN 0.532 nan 8.240 nan 0.000 0.535 88 G N 0.038 108.819 108.800 -0.032 0.000 2.471 88 G HA2 -0.103 3.897 3.960 0.066 0.000 0.219 88 G HA3 -0.103 3.897 3.960 0.066 0.000 0.219 88 G C 1.573 176.457 174.900 -0.027 0.000 1.125 88 G CA 0.683 45.769 45.100 -0.024 0.000 0.775 88 G HN 0.980 nan 8.290 nan 0.000 0.548 89 S N -0.710 114.971 115.700 -0.033 0.000 2.535 89 S HA 0.256 4.766 4.470 0.066 0.000 0.214 89 S C 1.159 175.735 174.600 -0.041 0.000 0.980 89 S CA 0.488 58.670 58.200 -0.029 0.000 0.907 89 S CB 0.044 63.231 63.200 -0.023 0.000 0.790 89 S HN 0.191 nan 8.310 nan 0.000 0.510 90 S N 1.652 117.312 115.700 -0.067 0.000 2.546 90 S HA 0.331 4.841 4.470 0.066 0.000 0.290 90 S C -0.523 174.046 174.600 -0.052 0.000 1.290 90 S CA -0.142 58.003 58.200 -0.091 0.000 1.069 90 S CB 0.133 63.221 63.200 -0.187 0.000 0.846 90 S HN 0.472 nan 8.310 nan 0.000 0.495 91 K N 3.864 124.246 120.400 -0.030 0.000 2.541 91 K HA 0.299 4.659 4.320 0.066 0.000 0.250 91 K C -1.314 175.308 176.600 0.038 0.000 0.950 91 K CA -0.688 55.607 56.287 0.013 0.000 0.805 91 K CB 0.862 33.363 32.500 0.002 0.000 1.166 91 K HN 0.667 nan 8.250 nan 0.000 0.430 92 Y N 5.669 125.951 120.300 -0.030 0.000 2.712 92 Y HA 0.074 4.664 4.550 0.066 0.000 0.333 92 Y C -1.241 174.653 175.900 -0.010 0.000 1.225 92 Y CA -0.734 57.358 58.100 -0.014 0.000 1.499 92 Y CB 0.826 39.283 38.460 -0.006 0.000 1.288 92 Y HN 0.614 nan 8.280 nan 0.000 0.575 93 P HA -0.017 nan 4.420 nan 0.000 0.245 93 P C -0.800 176.295 177.300 -0.342 0.000 1.206 93 P CA 0.569 63.055 63.100 -1.022 0.000 0.781 93 P CB 0.305 31.476 31.700 -0.882 0.000 0.994 94 N N 0.909 119.499 118.700 -0.184 0.000 2.968 94 N HA 0.096 4.876 4.740 0.066 0.000 0.271 94 N C -0.251 175.234 175.510 -0.042 0.000 1.174 94 N CA -0.070 52.928 53.050 -0.086 0.000 1.096 94 N CB -0.022 38.422 38.487 -0.070 0.000 1.403 94 N HN 0.125 nan 8.380 nan 0.000 0.522 95 c N 1.421 120.023 118.600 0.003 0.000 2.585 95 c HA 0.572 5.182 4.570 0.066 0.000 0.406 95 c C 1.039 175.098 174.090 -0.051 0.000 1.312 95 c CA -0.721 55.602 56.329 -0.010 0.000 1.924 95 c CB -0.650 41.953 42.510 0.156 0.000 2.578 95 c HN 0.595 nan 8.230 nan 0.000 0.580 96 A N 3.386 126.058 122.820 -0.246 0.000 2.371 96 A HA 0.836 5.196 4.320 0.066 0.000 0.311 96 A C -1.420 175.931 177.584 -0.388 0.000 1.068 96 A CA -0.359 51.580 52.037 -0.164 0.000 0.744 96 A CB 0.745 19.695 19.000 -0.082 0.000 1.239 96 A HN 0.806 nan 8.150 nan 0.000 0.435 97 Y N 0.533 120.855 120.300 0.036 0.000 2.512 97 Y HA 0.589 5.175 4.550 0.059 0.000 0.348 97 Y C 0.161 176.092 175.900 0.052 0.000 0.990 97 Y CA -0.818 57.310 58.100 0.047 0.000 1.033 97 Y CB 2.249 40.746 38.460 0.062 0.000 1.259 97 Y HN 0.667 nan 8.280 nan 0.000 0.461 98 K N 0.961 121.487 120.400 0.209 0.000 2.201 98 K HA 0.441 4.801 4.320 0.066 0.000 0.278 98 K C -0.945 175.763 176.600 0.178 0.000 1.027 98 K CA -0.203 56.176 56.287 0.153 0.000 0.909 98 K CB 0.898 33.457 32.500 0.099 0.000 1.062 98 K HN 0.620 nan 8.250 nan 0.000 0.465 99 T N 3.835 118.481 114.554 0.153 0.000 2.744 99 T HA 0.352 4.742 4.350 0.066 0.000 0.291 99 T C -0.846 173.911 174.700 0.096 0.000 0.957 99 T CA -0.445 61.747 62.100 0.153 0.000 1.002 99 T CB 0.856 69.827 68.868 0.171 0.000 0.919 99 T HN 0.594 nan 8.240 nan 0.000 0.468 100 T N 4.606 119.212 114.554 0.086 0.000 2.847 100 T HA 0.314 4.703 4.350 0.066 0.000 0.291 100 T C -0.118 174.606 174.700 0.040 0.000 0.998 100 T CA -0.839 61.294 62.100 0.054 0.000 0.967 100 T CB 1.211 70.112 68.868 0.055 0.000 0.954 100 T HN 0.493 nan 8.240 nan 0.000 0.441 101 Q N 1.580 121.389 119.800 0.015 0.000 2.340 101 Q HA 0.717 5.096 4.340 0.066 0.000 0.249 101 Q C -0.287 175.726 176.000 0.023 0.000 0.957 101 Q CA -0.651 55.158 55.803 0.009 0.000 0.882 101 Q CB 1.346 30.070 28.738 -0.024 0.000 1.235 101 Q HN 0.812 nan 8.270 nan 0.000 0.439 102 A N 2.527 125.366 122.820 0.032 0.000 2.599 102 A HA 0.545 4.905 4.320 0.066 0.000 0.290 102 A C -1.484 176.119 177.584 0.031 0.000 1.101 102 A CA -0.892 51.163 52.037 0.031 0.000 0.674 102 A CB 1.600 20.623 19.000 0.039 0.000 1.277 102 A HN 0.742 nan 8.150 nan 0.000 0.419 103 N N 1.082 119.795 118.700 0.020 0.000 2.531 103 N HA 0.464 5.244 4.740 0.066 0.000 0.268 103 N C -1.409 174.093 175.510 -0.014 0.000 1.023 103 N CA -0.197 52.855 53.050 0.003 0.000 0.896 103 N CB 1.654 40.137 38.487 -0.007 0.000 1.233 103 N HN 0.575 nan 8.380 nan 0.000 0.512 104 K N 0.440 120.829 120.400 -0.019 0.000 2.533 104 K HA 0.381 4.740 4.320 0.066 0.000 0.272 104 K C -0.805 175.765 176.600 -0.049 0.000 0.985 104 K CA -0.760 55.524 56.287 -0.005 0.000 0.876 104 K CB 2.142 34.686 32.500 0.074 0.000 1.452 104 K HN 0.373 nan 8.250 nan 0.000 0.439 105 H N 1.497 120.591 119.070 0.041 0.000 2.707 105 H HA 0.217 4.807 4.556 0.058 0.000 0.359 105 H C 0.102 175.433 175.328 0.004 0.000 1.113 105 H CA 0.054 56.118 56.048 0.028 0.000 1.422 105 H CB 0.675 30.450 29.762 0.022 0.000 1.443 105 H HN 0.466 nan 8.280 nan 0.000 0.591 106 I N -0.005 120.616 120.570 0.085 0.000 2.607 106 I HA 0.518 4.728 4.170 0.066 0.000 0.305 106 I C -0.529 175.487 176.117 -0.169 0.000 0.995 106 I CA -0.934 60.324 61.300 -0.070 0.000 1.148 106 I CB 1.610 39.614 38.000 0.005 0.000 1.323 106 I HN 0.328 nan 8.210 nan 0.000 0.461 107 I N 5.805 126.139 120.570 -0.393 0.000 2.418 107 I HA 0.504 4.714 4.170 0.066 0.000 0.287 107 I C -0.515 175.335 176.117 -0.445 0.000 1.008 107 I CA -0.931 60.181 61.300 -0.313 0.000 1.104 107 I CB 1.957 39.815 38.000 -0.237 0.000 1.264 107 I HN 0.561 nan 8.210 nan 0.000 0.438 108 V N 2.594 122.356 119.914 -0.253 0.000 2.962 108 V HA 0.912 5.072 4.120 0.066 0.000 0.313 108 V C -0.053 175.990 176.094 -0.085 0.000 1.099 108 V CA -0.764 61.401 62.300 -0.225 0.000 0.971 108 V CB 1.699 33.375 31.823 -0.246 0.000 1.028 108 V HN 0.751 nan 8.190 nan 0.000 0.430 109 A N 2.049 124.860 122.820 -0.015 0.000 2.327 109 A HA 0.738 5.098 4.320 0.066 0.000 0.283 109 A C -0.022 177.491 177.584 -0.119 0.000 1.127 109 A CA -0.248 51.800 52.037 0.017 0.000 0.810 109 A CB 0.310 19.371 19.000 0.101 0.000 1.066 109 A HN 1.188 nan 8.150 nan 0.000 0.492 110 c N 1.051 119.558 118.600 -0.155 0.000 2.561 110 c HA 0.899 5.509 4.570 0.066 0.000 0.319 110 c C 0.064 173.841 174.090 -0.522 0.000 1.198 110 c CA -0.385 55.637 56.329 -0.513 0.000 1.665 110 c CB 1.078 43.025 42.510 -0.938 0.000 2.258 110 c HN 1.008 nan 8.230 nan 0.000 0.493 111 E N 0.270 120.169 120.200 -0.502 0.000 2.401 111 E HA 0.527 4.916 4.350 0.066 0.000 0.280 111 E C -0.365 176.223 176.600 -0.020 0.000 1.039 111 E CA 0.269 56.596 56.400 -0.120 0.000 0.814 111 E CB 2.054 31.732 29.700 -0.037 0.000 1.275 111 E HN 1.432 nan 8.360 nan 0.000 0.448 112 G N 2.098 110.989 108.800 0.151 0.000 2.685 112 G HA2 -0.204 3.796 3.960 0.066 0.000 0.387 112 G HA3 -0.204 3.796 3.960 0.066 0.000 0.387 112 G C -1.067 173.918 174.900 0.141 0.000 1.324 112 G CA -0.214 44.950 45.100 0.107 0.000 0.878 112 G HN 0.586 nan 8.290 nan 0.000 0.527 113 N N 1.036 119.783 118.700 0.078 0.000 2.491 113 N HA 0.539 5.318 4.740 0.066 0.000 0.274 113 N C -1.866 173.668 175.510 0.040 0.000 1.023 113 N CA -1.144 51.944 53.050 0.063 0.000 0.902 113 N CB 1.371 39.881 38.487 0.039 0.000 1.267 113 N HN 0.669 nan 8.380 nan 0.000 0.503 114 P HA 0.034 nan 4.420 nan 0.000 0.272 114 P C -1.188 176.161 177.300 0.082 0.000 1.230 114 P CA -0.068 63.063 63.100 0.052 0.000 0.788 114 P CB 0.700 32.417 31.700 0.028 0.000 0.949 115 Y N 2.450 122.712 120.300 -0.063 0.000 2.556 115 Y HA 0.365 4.957 4.550 0.070 0.000 0.352 115 Y C 0.060 175.887 175.900 -0.123 0.000 1.006 115 Y CA -0.300 57.747 58.100 -0.088 0.000 1.277 115 Y CB -0.203 38.196 38.460 -0.103 0.000 1.136 115 Y HN 0.258 nan 8.280 nan 0.000 0.523 116 V N 3.862 123.587 119.914 -0.314 0.000 3.160 116 V HA 0.749 4.908 4.120 0.066 0.000 0.310 116 V C -3.003 172.837 176.094 -0.424 0.000 1.181 116 V CA -3.325 58.793 62.300 -0.303 0.000 1.047 116 V CB 2.014 33.742 31.823 -0.159 0.000 1.068 116 V HN 0.442 nan 8.190 nan 0.000 0.441 117 P HA 0.309 nan 4.420 nan 0.000 0.271 117 P C 0.389 177.301 177.300 -0.646 0.000 1.216 117 P CA 0.305 62.945 63.100 -0.767 0.000 0.771 117 P CB 0.999 31.852 31.700 -1.412 0.000 0.864 118 V N -0.454 119.245 119.914 -0.358 0.000 3.398 118 V HA 0.414 4.574 4.120 0.066 0.000 0.298 118 V C -0.146 176.084 176.094 0.226 0.000 1.496 118 V CA 0.138 62.420 62.300 -0.030 0.000 1.044 118 V CB -0.880 30.933 31.823 -0.015 0.000 0.880 118 V HN 0.643 nan 8.190 nan 0.000 0.443 119 H N -0.418 118.711 119.070 0.098 0.000 3.121 119 H HA 0.531 5.128 4.556 0.069 0.000 0.337 119 H C -2.189 173.290 175.328 0.252 0.000 1.198 119 H CA -0.680 55.518 56.048 0.250 0.000 1.274 119 H CB 1.676 31.501 29.762 0.105 0.000 1.954 119 H HN 0.120 nan 8.280 nan 0.000 0.531 120 F N 4.580 124.231 119.950 -0.500 0.000 2.371 120 F HA 0.235 4.761 4.527 -0.001 0.000 0.363 120 F C 0.480 175.762 175.800 -0.864 0.000 1.122 120 F CA -0.170 57.472 58.000 -0.597 0.000 1.129 120 F CB 0.970 39.384 39.000 -0.975 0.000 1.173 120 F HN 0.790 nan 8.300 nan 0.000 0.489 121 D N 3.569 123.488 120.400 -0.802 0.000 2.201 121 D HA 0.339 5.019 4.640 0.066 0.000 0.209 121 D C -0.238 175.907 176.300 -0.258 0.000 0.961 121 D CA 1.221 55.000 54.000 -0.369 0.000 0.861 121 D CB 0.439 41.161 40.800 -0.130 0.000 0.997 121 D HN 0.590 nan 8.370 nan 0.000 0.486 122 A N -1.155 121.356 122.820 -0.515 0.000 2.549 122 A HA 0.530 4.889 4.320 0.066 0.000 0.291 122 A C -1.219 176.195 177.584 -0.284 0.000 1.034 122 A CA -0.348 51.565 52.037 -0.206 0.000 0.655 122 A CB 0.583 19.526 19.000 -0.096 0.000 1.299 122 A HN 0.109 nan 8.150 nan 0.000 0.427 123 S N -0.157 115.570 115.700 0.046 0.000 2.537 123 S HA 0.865 5.375 4.470 0.066 0.000 0.301 123 S C 0.072 174.711 174.600 0.065 0.000 1.092 123 S CA 0.037 58.285 58.200 0.081 0.000 1.048 123 S CB 1.148 64.474 63.200 0.209 0.000 1.053 123 S HN 2.193 nan 8.310 nan 0.000 0.501 124 V N 0.000 119.963 119.914 0.082 0.000 2.409 124 V HA 0.000 4.160 4.120 0.066 0.000 0.244 124 V CA 0.000 62.346 62.300 0.077 0.000 1.235 124 V CB 0.000 31.837 31.823 0.023 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556