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 1cn4_1_C DATA FIRST_RESID 2 DATA SEQUENCE PPRLIcDSRV LERYLLEAKE AEKITTGcAE HcSLNEKITV PDTKVNFYAW DATA SEQUENCE KRMEVGQQAV EVWQGLALLS EAVLRGQALL VKSSQPWEPL QLHVDKAVSG DATA SEQUENCE LRSLTTLLRA LGAQKEAISP PDXXXXXXXR TITADTFRKL FRVYSNFLRG DATA SEQUENCE KLKLYTGEAc R 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.106 63.100 0.010 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 P HA 0.403 nan 4.420 nan 0.000 0.297 3 P C -0.299 177.015 177.300 0.024 0.000 1.319 3 P CA -0.429 62.683 63.100 0.019 0.000 0.810 3 P CB 1.498 33.212 31.700 0.023 0.000 0.947 4 R N 3.192 123.705 120.500 0.022 0.000 3.956 4 R HA 0.248 4.588 4.340 0.000 0.000 0.237 4 R C 0.956 177.277 176.300 0.034 0.000 1.552 4 R CA -0.597 55.518 56.100 0.026 0.000 1.529 4 R CB -0.271 30.038 30.300 0.015 0.000 1.376 4 R HN 0.371 nan 8.270 nan 0.000 0.733 5 L N 0.769 122.018 121.223 0.043 0.000 2.054 5 L HA -0.331 4.009 4.340 0.000 0.000 0.220 5 L C 2.391 179.299 176.870 0.063 0.000 1.081 5 L CA 1.513 56.385 54.840 0.052 0.000 0.780 5 L CB -0.531 41.565 42.059 0.062 0.000 0.893 5 L HN 0.573 nan 8.230 nan 0.000 0.438 6 I N -0.098 120.516 120.570 0.074 0.000 2.290 6 I HA -0.409 3.761 4.170 0.000 0.000 0.253 6 I C 2.466 178.624 176.117 0.068 0.000 1.112 6 I CA 1.794 63.146 61.300 0.088 0.000 1.377 6 I CB -0.619 37.440 38.000 0.097 0.000 1.060 6 I HN 0.509 nan 8.210 nan 0.000 0.428 7 c N 0.199 118.826 118.600 0.045 0.000 2.440 7 c HA -0.110 4.460 4.570 0.000 0.000 0.278 7 c C 1.381 175.489 174.090 0.030 0.000 1.295 7 c CA -0.231 56.114 56.329 0.028 0.000 1.738 7 c CB -1.121 41.397 42.510 0.012 0.000 1.987 7 c HN 0.478 nan 8.230 nan 0.000 0.492 8 D N 1.272 121.693 120.400 0.035 0.000 2.402 8 D HA -0.015 4.625 4.640 0.000 0.000 0.268 8 D C 1.148 177.469 176.300 0.035 0.000 1.294 8 D CA 0.520 54.538 54.000 0.030 0.000 0.945 8 D CB 0.744 41.562 40.800 0.031 0.000 1.112 8 D HN 0.287 nan 8.370 nan 0.000 0.517 9 S N 4.838 120.554 115.700 0.027 0.000 2.381 9 S HA -0.273 4.197 4.470 0.000 0.000 0.230 9 S C 1.817 176.433 174.600 0.027 0.000 1.052 9 S CA 1.079 59.296 58.200 0.028 0.000 1.068 9 S CB -0.011 63.200 63.200 0.018 0.000 0.918 9 S HN 0.588 nan 8.310 nan 0.000 0.448 10 R N 0.931 121.441 120.500 0.016 0.000 2.070 10 R HA 0.034 4.374 4.340 0.000 0.000 0.233 10 R C 2.320 178.623 176.300 0.004 0.000 1.137 10 R CA 1.032 57.134 56.100 0.003 0.000 0.945 10 R CB -1.757 28.541 30.300 -0.003 0.000 0.845 10 R HN 0.398 nan 8.270 nan 0.000 0.430 11 V N 2.000 121.929 119.914 0.025 0.000 2.313 11 V HA -0.246 3.874 4.120 0.000 0.000 0.253 11 V C 2.276 178.426 176.094 0.094 0.000 1.070 11 V CA 2.065 64.394 62.300 0.048 0.000 1.057 11 V CB -0.459 31.410 31.823 0.077 0.000 0.653 11 V HN 0.258 nan 8.190 nan 0.000 0.450 12 L N 0.073 121.369 121.223 0.122 0.000 2.127 12 L HA -0.013 4.327 4.340 0.000 0.000 0.203 12 L C 2.360 179.309 176.870 0.131 0.000 1.080 12 L CA 2.428 57.395 54.840 0.211 0.000 0.768 12 L CB -1.154 41.002 42.059 0.160 0.000 0.924 12 L HN 0.508 nan 8.230 nan 0.000 0.444 13 E N -0.075 120.150 120.200 0.042 0.000 2.233 13 E HA -0.348 4.002 4.350 0.000 0.000 0.199 13 E C 2.335 178.895 176.600 -0.065 0.000 1.004 13 E CA 1.411 57.809 56.400 -0.003 0.000 0.819 13 E CB -0.181 29.510 29.700 -0.014 0.000 0.738 13 E HN 0.528 nan 8.360 nan 0.000 0.478 14 R N -0.613 119.791 120.500 -0.160 0.000 2.103 14 R HA -0.217 4.123 4.340 0.000 0.000 0.242 14 R C 1.889 177.976 176.300 -0.355 0.000 1.142 14 R CA 1.958 57.871 56.100 -0.313 0.000 0.960 14 R CB -0.337 29.657 30.300 -0.510 0.000 0.858 14 R HN 0.267 nan 8.270 nan 0.000 0.439 15 Y N 0.551 120.847 120.300 -0.006 0.000 2.133 15 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 15 Y C 2.195 178.043 175.900 -0.086 0.000 1.134 15 Y CA 0.919 59.009 58.100 -0.017 0.000 1.133 15 Y CB -0.628 37.843 38.460 0.018 0.000 0.987 15 Y HN -0.013 nan 8.280 nan 0.000 0.502 16 L N -0.222 121.028 121.223 0.046 0.000 2.051 16 L HA -0.264 4.076 4.340 0.000 0.000 0.214 16 L C 2.234 179.058 176.870 -0.077 0.000 1.076 16 L CA 1.688 56.502 54.840 -0.044 0.000 0.758 16 L CB -1.205 40.844 42.059 -0.016 0.000 0.890 16 L HN 0.250 nan 8.230 nan 0.000 0.433 17 L N -1.307 119.878 121.223 -0.064 0.000 2.291 17 L HA -0.125 4.215 4.340 0.000 0.000 0.214 17 L C 2.392 179.223 176.870 -0.065 0.000 1.120 17 L CA 0.721 55.522 54.840 -0.065 0.000 0.799 17 L CB -0.514 41.507 42.059 -0.064 0.000 0.925 17 L HN 0.397 nan 8.230 nan 0.000 0.446 18 E N 0.610 120.772 120.200 -0.065 0.000 2.076 18 E HA -0.126 4.224 4.350 0.000 0.000 0.190 18 E C 2.347 178.914 176.600 -0.056 0.000 0.979 18 E CA 1.058 57.442 56.400 -0.027 0.000 0.807 18 E CB -0.039 29.677 29.700 0.028 0.000 0.761 18 E HN 0.451 nan 8.360 nan 0.000 0.454 19 A N 1.746 124.478 122.820 -0.147 0.000 2.019 19 A HA -0.192 4.128 4.320 0.000 0.000 0.219 19 A C 2.332 179.821 177.584 -0.158 0.000 1.164 19 A CA 2.181 54.055 52.037 -0.272 0.000 0.644 19 A CB -0.736 17.875 19.000 -0.648 0.000 0.805 19 A HN 0.241 nan 8.150 nan 0.000 0.449 20 K N -0.210 120.121 120.400 -0.115 0.000 2.209 20 K HA -0.096 4.224 4.320 0.000 0.000 0.204 20 K C 1.709 178.266 176.600 -0.072 0.000 1.048 20 K CA 1.715 57.959 56.287 -0.072 0.000 0.940 20 K CB -0.452 32.014 32.500 -0.055 0.000 0.729 20 K HN 0.549 nan 8.250 nan 0.000 0.451 21 E N -0.421 119.722 120.200 -0.094 0.000 2.190 21 E HA 0.137 4.487 4.350 0.000 0.000 0.191 21 E C 2.419 178.837 176.600 -0.303 0.000 0.978 21 E CA 0.976 57.296 56.400 -0.133 0.000 0.839 21 E CB -0.103 29.567 29.700 -0.050 0.000 0.787 21 E HN 0.548 nan 8.360 nan 0.000 0.473 22 A N 1.441 124.081 122.820 -0.300 0.000 1.908 22 A HA -0.242 4.078 4.320 0.000 0.000 0.218 22 A C 2.147 179.667 177.584 -0.105 0.000 1.181 22 A CA 1.864 53.599 52.037 -0.503 0.000 0.627 22 A CB -0.387 18.220 19.000 -0.655 0.000 0.818 22 A HN 0.268 nan 8.150 nan 0.000 0.445 23 E N -0.459 119.749 120.200 0.013 0.000 2.005 23 E HA -0.220 4.130 4.350 0.000 0.000 0.191 23 E C 1.894 178.542 176.600 0.081 0.000 0.987 23 E CA 1.286 57.769 56.400 0.138 0.000 0.814 23 E CB -0.159 29.595 29.700 0.089 0.000 0.772 23 E HN 0.289 nan 8.360 nan 0.000 0.453 24 K N 0.290 120.698 120.400 0.013 0.000 2.525 24 K HA -0.175 4.145 4.320 0.000 0.000 0.199 24 K C 1.264 177.874 176.600 0.018 0.000 1.047 24 K CA 1.201 57.493 56.287 0.008 0.000 0.930 24 K CB -0.133 32.355 32.500 -0.020 0.000 0.763 24 K HN 0.262 nan 8.250 nan 0.000 0.492 25 I N -1.150 119.425 120.570 0.008 0.000 3.718 25 I HA -0.025 4.145 4.170 0.000 0.000 0.297 25 I C 1.406 177.658 176.117 0.226 0.000 1.220 25 I CA 1.009 62.336 61.300 0.045 0.000 1.381 25 I CB -0.980 36.918 38.000 -0.171 0.000 1.238 25 I HN 0.133 nan 8.210 nan 0.000 0.448 26 T N -0.138 114.569 114.554 0.255 0.000 2.962 26 T HA -0.128 4.222 4.350 0.000 0.000 0.270 26 T C 1.902 176.724 174.700 0.204 0.000 1.088 26 T CA 1.649 63.937 62.100 0.314 0.000 1.127 26 T CB -0.713 68.357 68.868 0.337 0.000 0.883 26 T HN 0.465 nan 8.240 nan 0.000 0.493 27 T N 1.172 115.820 114.554 0.157 0.000 2.668 27 T HA 0.022 4.372 4.350 0.000 0.000 0.262 27 T C 2.355 177.104 174.700 0.082 0.000 1.045 27 T CA 1.234 63.393 62.100 0.098 0.000 1.152 27 T CB -1.268 67.646 68.868 0.076 0.000 0.864 27 T HN 0.380 nan 8.240 nan 0.000 0.419 28 G N 0.451 109.320 108.800 0.114 0.000 2.653 28 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 28 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 28 G C 0.691 175.630 174.900 0.064 0.000 1.138 28 G CA 0.352 45.513 45.100 0.100 0.000 0.782 28 G HN 0.729 nan 8.290 nan 0.000 0.535 29 c N 0.689 119.324 118.600 0.059 0.000 2.514 29 c HA 0.736 5.306 4.570 0.000 0.000 0.392 29 c C 1.469 175.409 174.090 -0.250 0.000 1.294 29 c CA -0.203 56.035 56.329 -0.152 0.000 1.957 29 c CB 0.302 42.840 42.510 0.047 0.000 2.541 29 c HN 0.523 nan 8.230 nan 0.000 0.569 30 A N 4.366 126.887 122.820 -0.498 0.000 3.909 30 A HA 0.328 4.648 4.320 0.000 0.000 0.180 30 A C 1.497 178.778 177.584 -0.506 0.000 1.812 30 A CA 0.384 52.125 52.037 -0.493 0.000 1.557 30 A CB -0.504 18.154 19.000 -0.570 0.000 1.216 30 A HN 0.774 nan 8.150 nan 0.000 0.386 31 E N 0.596 120.380 120.200 -0.693 0.000 2.230 31 E HA -0.014 4.336 4.350 0.000 0.000 0.192 31 E C 0.209 176.675 176.600 -0.223 0.000 0.987 31 E CA 0.726 56.927 56.400 -0.332 0.000 0.841 31 E CB -0.222 29.403 29.700 -0.125 0.000 0.783 31 E HN 0.644 nan 8.360 nan 0.000 0.481 32 H N -0.212 118.767 119.070 -0.152 0.000 2.966 32 H HA 0.252 4.808 4.556 0.000 0.000 0.217 32 H C 0.044 175.347 175.328 -0.043 0.000 1.906 32 H CA -0.289 55.682 56.048 -0.129 0.000 1.351 32 H CB -0.949 28.642 29.762 -0.285 0.000 1.722 32 H HN 0.166 nan 8.280 nan 0.000 0.562 33 c N -1.280 117.371 118.600 0.085 0.000 3.903 33 c HA 0.176 4.746 4.570 0.000 0.000 0.320 33 c C 0.918 175.140 174.090 0.220 0.000 2.651 33 c CA -0.846 55.632 56.329 0.247 0.000 1.535 33 c CB -1.058 41.522 42.510 0.116 0.000 3.119 33 c HN 0.583 nan 8.230 nan 0.000 0.398 34 S N 0.652 116.429 115.700 0.129 0.000 2.586 34 S HA 0.633 5.103 4.470 0.000 0.000 0.274 34 S C 0.845 175.446 174.600 0.003 0.000 1.281 34 S CA -0.341 57.875 58.200 0.026 0.000 1.035 34 S CB 0.527 63.733 63.200 0.010 0.000 0.962 34 S HN 0.342 nan 8.310 nan 0.000 0.512 35 L N 3.045 124.188 121.223 -0.133 0.000 2.408 35 L HA 0.271 4.611 4.340 0.000 0.000 0.215 35 L C 0.603 177.416 176.870 -0.094 0.000 1.081 35 L CA 0.702 55.419 54.840 -0.205 0.000 0.840 35 L CB -1.289 40.563 42.059 -0.345 0.000 1.002 35 L HN 0.796 nan 8.230 nan 0.000 0.468 36 N N 1.763 120.422 118.700 -0.067 0.000 2.758 36 N HA -0.218 4.522 4.740 0.000 0.000 0.248 36 N C 0.080 175.559 175.510 -0.052 0.000 1.076 36 N CA 1.124 54.149 53.050 -0.042 0.000 0.696 36 N CB -0.738 37.740 38.487 -0.015 0.000 0.979 36 N HN 0.628 nan 8.380 nan 0.000 0.550 37 E N -1.279 118.876 120.200 -0.074 0.000 2.374 37 E HA 0.028 4.378 4.350 0.000 0.000 0.281 37 E C 0.551 177.097 176.600 -0.090 0.000 1.170 37 E CA -0.390 55.966 56.400 -0.072 0.000 0.919 37 E CB 0.701 30.358 29.700 -0.070 0.000 1.218 37 E HN 0.129 nan 8.360 nan 0.000 0.425 38 K N 2.743 123.098 120.400 -0.075 0.000 1.965 38 K HA -0.018 4.302 4.320 0.000 0.000 0.218 38 K C 0.554 177.093 176.600 -0.102 0.000 1.048 38 K CA 1.551 57.792 56.287 -0.078 0.000 0.960 38 K CB -0.179 32.286 32.500 -0.058 0.000 0.732 38 K HN 0.524 nan 8.250 nan 0.000 0.444 39 I N 2.000 122.512 120.570 -0.098 0.000 7.754 39 I HA -0.148 4.022 4.170 0.000 0.000 0.126 39 I C -1.143 174.917 176.117 -0.095 0.000 1.845 39 I CA 0.579 61.811 61.300 -0.114 0.000 2.038 39 I CB -2.058 35.841 38.000 -0.168 0.000 3.707 39 I HN 0.470 nan 8.210 nan 0.000 0.169 40 T N 6.392 120.898 114.554 -0.080 0.000 2.729 40 T HA 0.518 4.868 4.350 0.000 0.000 0.296 40 T C 0.521 175.174 174.700 -0.078 0.000 0.928 40 T CA -0.461 61.599 62.100 -0.068 0.000 1.045 40 T CB 1.274 70.108 68.868 -0.057 0.000 0.902 40 T HN 0.543 nan 8.240 nan 0.000 0.500 41 V N 2.844 122.717 119.914 -0.069 0.000 2.881 41 V HA 0.831 4.951 4.120 0.000 0.000 0.316 41 V C -2.565 173.494 176.094 -0.059 0.000 1.070 41 V CA -2.911 59.343 62.300 -0.077 0.000 0.976 41 V CB 1.669 33.459 31.823 -0.055 0.000 1.038 41 V HN 0.508 nan 8.190 nan 0.000 0.446 42 P HA 0.211 nan 4.420 nan 0.000 0.276 42 P C -1.082 176.265 177.300 0.078 0.000 1.261 42 P CA -0.055 63.031 63.100 -0.023 0.000 0.800 42 P CB 0.715 32.339 31.700 -0.127 0.000 1.066 43 D N 0.141 120.612 120.400 0.118 0.000 2.325 43 D HA 0.075 4.715 4.640 0.000 0.000 0.251 43 D C 1.205 177.600 176.300 0.157 0.000 1.196 43 D CA 0.090 54.157 54.000 0.111 0.000 0.866 43 D CB 0.340 41.187 40.800 0.080 0.000 1.101 43 D HN 0.263 nan 8.370 nan 0.000 0.476 44 T N 0.550 115.181 114.554 0.128 0.000 3.107 44 T HA -0.002 4.348 4.350 0.000 0.000 0.249 44 T C 0.739 175.420 174.700 -0.032 0.000 1.096 44 T CA -0.191 61.964 62.100 0.092 0.000 1.012 44 T CB -0.179 68.760 68.868 0.119 0.000 0.977 44 T HN 0.424 nan 8.240 nan 0.000 0.527 45 K N 1.598 121.983 120.400 -0.025 0.000 2.297 45 K HA 0.519 4.839 4.320 0.000 0.000 0.286 45 K C -1.040 175.485 176.600 -0.124 0.000 1.053 45 K CA -0.730 55.522 56.287 -0.058 0.000 0.940 45 K CB 1.394 33.885 32.500 -0.015 0.000 1.019 45 K HN 0.004 nan 8.250 nan 0.000 0.475 46 V N 3.170 122.971 119.914 -0.188 0.000 2.435 46 V HA 0.174 4.294 4.120 0.000 0.000 0.290 46 V C -0.619 175.373 176.094 -0.170 0.000 1.030 46 V CA -0.992 61.122 62.300 -0.309 0.000 0.881 46 V CB 1.290 32.767 31.823 -0.577 0.000 0.983 46 V HN 0.791 nan 8.190 nan 0.000 0.445 47 N N 3.350 121.926 118.700 -0.206 0.000 2.706 47 N HA 0.378 5.118 4.740 0.000 0.000 0.240 47 N C 0.552 175.894 175.510 -0.280 0.000 1.039 47 N CA -0.472 52.422 53.050 -0.260 0.000 0.888 47 N CB 0.817 39.004 38.487 -0.499 0.000 1.128 47 N HN 0.553 nan 8.380 nan 0.000 0.512 48 F N 0.819 120.686 119.950 -0.138 0.000 2.176 48 F HA -0.310 4.217 4.527 0.000 0.000 0.301 48 F C 1.821 177.653 175.800 0.054 0.000 1.071 48 F CA 1.519 59.523 58.000 0.006 0.000 1.289 48 F CB -0.355 38.670 39.000 0.041 0.000 1.028 48 F HN 0.606 nan 8.300 nan 0.000 0.494 49 Y N -2.216 118.236 120.300 0.254 0.000 2.632 49 Y HA 0.340 4.890 4.550 0.000 0.000 0.301 49 Y C 1.649 177.626 175.900 0.129 0.000 1.172 49 Y CA 0.214 58.415 58.100 0.169 0.000 1.328 49 Y CB -1.110 37.423 38.460 0.121 0.000 1.016 49 Y HN -0.014 nan 8.280 nan 0.000 0.529 50 A N -0.021 122.750 122.820 -0.082 0.000 1.988 50 A HA 0.058 4.379 4.320 0.000 0.000 0.198 50 A C 1.915 179.509 177.584 0.016 0.000 1.507 50 A CA 0.124 52.152 52.037 -0.016 0.000 0.901 50 A CB -1.371 17.552 19.000 -0.128 0.000 1.007 50 A HN 0.621 nan 8.150 nan 0.000 0.502 51 W N 1.775 122.947 121.300 -0.213 0.000 2.317 51 W HA -0.307 4.353 4.660 -0.000 0.000 0.318 51 W C 2.467 178.900 176.519 -0.142 0.000 1.227 51 W CA 3.493 60.703 57.345 -0.225 0.000 1.269 51 W CB -0.283 28.925 29.460 -0.420 0.000 1.155 51 W HN 0.359 nan 8.180 nan 0.000 0.484 52 K N 0.506 120.978 120.400 0.121 0.000 2.160 52 K HA -0.242 4.078 4.320 0.000 0.000 0.206 52 K C 2.098 178.718 176.600 0.033 0.000 1.047 52 K CA 3.014 59.369 56.287 0.113 0.000 0.930 52 K CB -1.623 31.008 32.500 0.218 0.000 0.720 52 K HN 0.428 nan 8.250 nan 0.000 0.450 53 R N 0.294 120.810 120.500 0.028 0.000 2.193 53 R HA 0.348 4.688 4.340 0.000 0.000 0.213 53 R C 1.995 178.257 176.300 -0.062 0.000 1.055 53 R CA 1.072 57.177 56.100 0.008 0.000 0.995 53 R CB -0.704 29.625 30.300 0.050 0.000 0.893 53 R HN 0.715 nan 8.270 nan 0.000 0.459 54 M N 0.342 119.851 119.600 -0.152 0.000 1.670 54 M HA 0.228 4.708 4.480 0.000 0.000 0.128 54 M C -0.390 175.788 176.300 -0.203 0.000 1.161 54 M CA 0.468 55.630 55.300 -0.231 0.000 0.589 54 M CB 0.122 32.446 32.600 -0.459 0.000 0.915 54 M HN 0.313 nan 8.290 nan 0.000 0.298 55 E N -1.307 118.760 120.200 -0.222 0.000 2.340 55 E HA 0.306 4.656 4.350 0.000 0.000 0.273 55 E C 0.491 177.001 176.600 -0.149 0.000 0.891 55 E CA -0.678 55.634 56.400 -0.147 0.000 0.757 55 E CB 1.327 30.970 29.700 -0.094 0.000 1.231 55 E HN 0.345 nan 8.360 nan 0.000 0.439 56 V N 1.443 121.315 119.914 -0.070 0.000 2.218 56 V HA -0.342 3.778 4.120 0.000 0.000 0.251 56 V C 2.150 178.314 176.094 0.116 0.000 1.057 56 V CA 2.607 64.947 62.300 0.066 0.000 1.022 56 V CB -1.476 30.371 31.823 0.039 0.000 0.645 56 V HN 0.947 nan 8.190 nan 0.000 0.451 57 G N -0.987 107.840 108.800 0.045 0.000 2.574 57 G HA2 -0.431 3.529 3.960 0.000 0.000 0.220 57 G HA3 -0.431 3.529 3.960 0.000 0.000 0.220 57 G C 1.523 176.386 174.900 -0.063 0.000 1.173 57 G CA 1.556 46.659 45.100 0.004 0.000 0.772 57 G HN 0.534 nan 8.290 nan 0.000 0.585 58 Q N 0.205 119.946 119.800 -0.099 0.000 2.170 58 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 58 Q C 2.741 178.613 176.000 -0.215 0.000 0.976 58 Q CA 1.657 57.378 55.803 -0.138 0.000 0.858 58 Q CB -0.220 28.432 28.738 -0.143 0.000 0.907 58 Q HN 0.737 nan 8.270 nan 0.000 0.433 59 Q N -0.893 118.722 119.800 -0.307 0.000 1.994 59 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 59 Q C 2.105 177.870 176.000 -0.392 0.000 0.976 59 Q CA 0.992 56.506 55.803 -0.482 0.000 0.828 59 Q CB -0.416 27.966 28.738 -0.593 0.000 0.894 59 Q HN 0.423 nan 8.270 nan 0.000 0.432 60 A N 1.243 123.735 122.820 -0.545 0.000 1.900 60 A HA -0.309 4.011 4.320 0.000 0.000 0.225 60 A C 2.421 179.836 177.584 -0.281 0.000 1.414 60 A CA 2.639 54.213 52.037 -0.770 0.000 0.702 60 A CB -1.499 17.317 19.000 -0.306 0.000 0.845 60 A HN 0.239 nan 8.150 nan 0.000 0.478 61 V N -0.185 119.653 119.914 -0.126 0.000 2.231 61 V HA -0.352 3.768 4.120 0.000 0.000 0.250 61 V C 2.489 178.627 176.094 0.073 0.000 1.058 61 V CA 2.488 64.795 62.300 0.013 0.000 1.022 61 V CB -1.022 30.799 31.823 -0.004 0.000 0.640 61 V HN 0.641 nan 8.190 nan 0.000 0.445 62 E N -0.219 119.998 120.200 0.029 0.000 2.136 62 E HA -0.247 4.103 4.350 0.000 0.000 0.202 62 E C 2.107 178.845 176.600 0.229 0.000 1.019 62 E CA 2.211 58.683 56.400 0.121 0.000 0.819 62 E CB -0.229 29.549 29.700 0.130 0.000 0.739 62 E HN 0.604 nan 8.360 nan 0.000 0.458 63 V N 0.274 120.283 119.914 0.157 0.000 2.273 63 V HA -0.190 3.930 4.120 0.000 0.000 0.242 63 V C 2.149 178.453 176.094 0.349 0.000 1.035 63 V CA 1.563 64.034 62.300 0.284 0.000 1.013 63 V CB -1.070 30.764 31.823 0.019 0.000 0.652 63 V HN 0.446 nan 8.190 nan 0.000 0.452 64 W N 0.950 122.263 121.300 0.022 0.000 2.289 64 W HA -0.373 4.287 4.660 0.000 0.000 0.331 64 W C 2.649 179.186 176.519 0.030 0.000 1.283 64 W CA 2.620 59.979 57.345 0.024 0.000 1.252 64 W CB -0.397 29.053 29.460 -0.016 0.000 1.153 64 W HN 0.300 nan 8.180 nan 0.000 0.467 65 Q N -0.490 119.411 119.800 0.168 0.000 2.096 65 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 65 Q C 2.457 178.415 176.000 -0.070 0.000 0.993 65 Q CA 2.847 58.667 55.803 0.029 0.000 0.862 65 Q CB -1.164 27.623 28.738 0.081 0.000 0.915 65 Q HN 0.427 nan 8.270 nan 0.000 0.416 66 G N 0.449 109.263 108.800 0.023 0.000 2.459 66 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 66 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 66 G C 1.263 175.800 174.900 -0.605 0.000 1.183 66 G CA 0.907 45.876 45.100 -0.218 0.000 0.776 66 G HN 0.296 nan 8.290 nan 0.000 0.552 67 L N 1.710 122.679 121.223 -0.423 0.000 1.990 67 L HA -0.023 4.317 4.340 0.000 0.000 0.213 67 L C 3.132 179.762 176.870 -0.399 0.000 1.072 67 L CA 2.213 56.810 54.840 -0.405 0.000 0.755 67 L CB -1.295 40.623 42.059 -0.235 0.000 0.889 67 L HN 0.324 nan 8.230 nan 0.000 0.432 68 A N -0.342 122.222 122.820 -0.426 0.000 1.859 68 A HA -0.333 3.987 4.320 0.000 0.000 0.218 68 A C 2.305 179.734 177.584 -0.260 0.000 1.242 68 A CA 2.588 54.410 52.037 -0.358 0.000 0.661 68 A CB -1.529 17.274 19.000 -0.329 0.000 0.842 68 A HN 0.545 nan 8.150 nan 0.000 0.455 69 L N -1.000 120.086 121.223 -0.229 0.000 2.085 69 L HA -0.236 4.104 4.340 0.000 0.000 0.218 69 L C 2.327 179.077 176.870 -0.201 0.000 1.080 69 L CA 2.597 57.325 54.840 -0.185 0.000 0.776 69 L CB -0.572 41.387 42.059 -0.167 0.000 0.891 69 L HN 0.459 nan 8.230 nan 0.000 0.437 70 L N -0.921 120.139 121.223 -0.273 0.000 1.994 70 L HA -0.196 4.144 4.340 0.000 0.000 0.208 70 L C 2.580 179.336 176.870 -0.190 0.000 1.071 70 L CA 2.225 56.920 54.840 -0.241 0.000 0.745 70 L CB -0.915 40.959 42.059 -0.308 0.000 0.892 70 L HN 0.386 nan 8.230 nan 0.000 0.431 71 S N -0.297 115.282 115.700 -0.202 0.000 2.392 71 S HA -0.258 4.212 4.470 0.000 0.000 0.232 71 S C 1.702 176.225 174.600 -0.129 0.000 1.041 71 S CA 1.725 59.826 58.200 -0.164 0.000 1.026 71 S CB -0.580 62.512 63.200 -0.180 0.000 0.845 71 S HN 0.598 nan 8.310 nan 0.000 0.465 72 E N 1.451 121.574 120.200 -0.129 0.000 2.106 72 E HA -0.061 4.289 4.350 0.000 0.000 0.192 72 E C 2.396 178.943 176.600 -0.089 0.000 0.984 72 E CA 0.907 57.248 56.400 -0.098 0.000 0.806 72 E CB -0.307 29.335 29.700 -0.095 0.000 0.750 72 E HN 0.552 nan 8.360 nan 0.000 0.458 73 A N 1.808 124.565 122.820 -0.105 0.000 1.824 73 A HA -0.182 4.139 4.320 0.000 0.000 0.215 73 A C 2.657 180.195 177.584 -0.076 0.000 1.209 73 A CA 1.997 53.974 52.037 -0.101 0.000 0.614 73 A CB -1.254 17.676 19.000 -0.116 0.000 0.852 73 A HN 0.155 nan 8.150 nan 0.000 0.447 74 V N -0.396 119.474 119.914 -0.073 0.000 2.257 74 V HA -0.407 3.713 4.120 0.000 0.000 0.257 74 V C 2.440 178.542 176.094 0.012 0.000 1.077 74 V CA 2.437 64.726 62.300 -0.018 0.000 1.063 74 V CB -1.664 30.115 31.823 -0.073 0.000 0.664 74 V HN 0.516 nan 8.190 nan 0.000 0.450 75 L N -0.839 120.371 121.223 -0.022 0.000 1.956 75 L HA -0.189 4.151 4.340 0.000 0.000 0.216 75 L C 3.056 179.929 176.870 0.004 0.000 1.073 75 L CA 2.200 57.034 54.840 -0.010 0.000 0.762 75 L CB -0.794 41.248 42.059 -0.029 0.000 0.889 75 L HN 0.218 nan 8.230 nan 0.000 0.433 76 R N 0.199 120.687 120.500 -0.019 0.000 2.226 76 R HA -0.164 4.176 4.340 0.000 0.000 0.246 76 R C 2.031 178.330 176.300 -0.002 0.000 1.161 76 R CA 1.381 57.468 56.100 -0.022 0.000 0.997 76 R CB -0.889 29.379 30.300 -0.053 0.000 0.870 76 R HN 0.571 nan 8.270 nan 0.000 0.465 77 G N -0.008 108.808 108.800 0.027 0.000 2.473 77 G HA2 -0.272 3.688 3.960 0.000 0.000 0.212 77 G HA3 -0.272 3.688 3.960 0.000 0.000 0.212 77 G C 1.278 176.332 174.900 0.258 0.000 1.211 77 G CA 0.381 45.563 45.100 0.136 0.000 0.813 77 G HN 0.336 nan 8.290 nan 0.000 0.541 78 Q N 0.355 120.265 119.800 0.182 0.000 2.133 78 Q HA -0.183 4.157 4.340 0.000 0.000 0.208 78 Q C 2.610 178.667 176.000 0.095 0.000 0.991 78 Q CA 1.940 57.816 55.803 0.122 0.000 0.867 78 Q CB -0.369 28.412 28.738 0.071 0.000 0.911 78 Q HN 0.399 nan 8.270 nan 0.000 0.417 79 A N 1.082 123.946 122.820 0.073 0.000 1.844 79 A HA -0.226 4.094 4.320 0.000 0.000 0.214 79 A C 2.018 179.641 177.584 0.066 0.000 1.217 79 A CA 1.759 53.827 52.037 0.050 0.000 0.644 79 A CB -1.271 17.745 19.000 0.027 0.000 0.850 79 A HN 0.498 nan 8.150 nan 0.000 0.456 80 L N -1.015 120.249 121.223 0.068 0.000 2.283 80 L HA -0.236 4.104 4.340 0.000 0.000 0.217 80 L C 2.487 179.426 176.870 0.115 0.000 1.104 80 L CA 1.173 56.058 54.840 0.075 0.000 0.772 80 L CB -0.680 41.413 42.059 0.057 0.000 0.899 80 L HN 0.501 nan 8.230 nan 0.000 0.439 81 L N -1.230 120.085 121.223 0.152 0.000 2.179 81 L HA -0.052 4.288 4.340 0.000 0.000 0.208 81 L C 2.211 179.125 176.870 0.073 0.000 1.096 81 L CA 1.204 56.125 54.840 0.135 0.000 0.779 81 L CB -0.086 42.049 42.059 0.127 0.000 0.922 81 L HN -0.126 nan 8.230 nan 0.000 0.443 82 V N 0.032 119.982 119.914 0.059 0.000 2.221 82 V HA -0.294 3.826 4.120 0.000 0.000 0.242 82 V C 2.326 178.441 176.094 0.034 0.000 1.041 82 V CA 2.002 64.324 62.300 0.038 0.000 0.995 82 V CB -0.516 31.325 31.823 0.029 0.000 0.635 82 V HN 0.415 nan 8.190 nan 0.000 0.448 83 K N 0.470 120.890 120.400 0.033 0.000 2.520 83 K HA -0.081 4.239 4.320 0.000 0.000 0.197 83 K C 1.075 177.694 176.600 0.031 0.000 1.044 83 K CA 0.493 56.797 56.287 0.027 0.000 0.938 83 K CB -0.244 32.270 32.500 0.024 0.000 0.767 83 K HN 0.390 nan 8.250 nan 0.000 0.481 84 S N 0.221 115.946 115.700 0.042 0.000 2.562 84 S HA 0.028 4.498 4.470 0.000 0.000 0.281 84 S C 1.086 175.706 174.600 0.033 0.000 1.333 84 S CA -0.549 57.678 58.200 0.045 0.000 1.052 84 S CB 1.061 64.301 63.200 0.066 0.000 0.884 84 S HN 0.175 nan 8.310 nan 0.000 0.506 85 S N 3.118 118.834 115.700 0.026 0.000 2.344 85 S HA -0.042 4.428 4.470 0.000 0.000 0.217 85 S C 0.387 174.997 174.600 0.016 0.000 1.033 85 S CA 0.950 59.160 58.200 0.016 0.000 1.017 85 S CB -0.213 62.992 63.200 0.008 0.000 0.941 85 S HN 0.821 nan 8.310 nan 0.000 0.430 86 Q N 1.670 121.479 119.800 0.015 0.000 2.560 86 Q HA 0.402 4.742 4.340 0.000 0.000 0.238 86 Q C -2.837 173.194 176.000 0.050 0.000 1.079 86 Q CA -1.867 53.946 55.803 0.016 0.000 0.866 86 Q CB 0.412 29.137 28.738 -0.023 0.000 1.153 86 Q HN 0.244 nan 8.270 nan 0.000 0.530 87 P HA 0.037 nan 4.420 nan 0.000 0.280 87 P C -0.461 176.928 177.300 0.148 0.000 1.386 87 P CA -0.484 62.668 63.100 0.088 0.000 0.899 87 P CB 0.054 31.783 31.700 0.049 0.000 1.098 88 W N 4.479 125.762 121.300 -0.028 0.000 2.830 88 W HA -0.073 4.587 4.660 0.000 0.000 0.450 88 W C 0.737 177.249 176.519 -0.011 0.000 1.099 88 W CA 0.376 57.714 57.345 -0.012 0.000 1.488 88 W CB -0.883 28.590 29.460 0.022 0.000 1.496 88 W HN 0.476 nan 8.180 nan 0.000 0.496 89 E N 3.997 124.201 120.200 0.007 0.000 2.196 89 E HA -0.301 4.049 4.350 0.000 0.000 0.222 89 E C -0.360 176.083 176.600 -0.261 0.000 1.072 89 E CA 3.079 59.413 56.400 -0.109 0.000 0.902 89 E CB -1.706 27.945 29.700 -0.082 0.000 0.780 89 E HN 0.335 nan 8.360 nan 0.000 0.467 90 P HA -0.189 nan 4.420 nan 0.000 0.215 90 P C 1.573 178.639 177.300 -0.390 0.000 1.163 90 P CA 0.977 63.710 63.100 -0.612 0.000 0.894 90 P CB -0.048 30.903 31.700 -1.249 0.000 0.791 91 L N -0.697 120.240 121.223 -0.477 0.000 2.043 91 L HA -0.254 4.086 4.340 0.000 0.000 0.212 91 L C 2.486 179.330 176.870 -0.045 0.000 1.075 91 L CA 1.958 56.735 54.840 -0.105 0.000 0.752 91 L CB -1.399 40.684 42.059 0.040 0.000 0.891 91 L HN -0.118 nan 8.230 nan 0.000 0.432 92 Q N -0.701 119.043 119.800 -0.094 0.000 1.943 92 Q HA -0.302 4.038 4.340 0.000 0.000 0.213 92 Q C 2.127 178.088 176.000 -0.067 0.000 1.017 92 Q CA 2.772 58.534 55.803 -0.069 0.000 0.874 92 Q CB -1.001 27.695 28.738 -0.069 0.000 0.960 92 Q HN 0.467 nan 8.270 nan 0.000 0.417 93 L N 0.345 121.485 121.223 -0.138 0.000 2.030 93 L HA -0.311 4.029 4.340 0.000 0.000 0.222 93 L C 2.232 178.965 176.870 -0.228 0.000 1.082 93 L CA 2.451 57.161 54.840 -0.216 0.000 0.785 93 L CB -1.250 40.601 42.059 -0.348 0.000 0.895 93 L HN 0.518 nan 8.230 nan 0.000 0.439 94 H N -1.109 117.919 119.070 -0.070 0.000 2.321 94 H HA -0.075 4.481 4.556 0.000 0.000 0.300 94 H C 2.400 177.708 175.328 -0.034 0.000 1.087 94 H CA 1.825 57.813 56.048 -0.099 0.000 1.319 94 H CB -0.534 29.131 29.762 -0.161 0.000 1.379 94 H HN 0.340 nan 8.280 nan 0.000 0.501 95 V N 1.701 121.755 119.914 0.234 0.000 2.453 95 V HA -0.246 3.874 4.120 0.000 0.000 0.252 95 V C 1.969 178.127 176.094 0.106 0.000 1.068 95 V CA 1.979 64.444 62.300 0.274 0.000 1.070 95 V CB -0.315 31.611 31.823 0.171 0.000 0.664 95 V HN 0.425 nan 8.190 nan 0.000 0.461 96 D N -0.282 120.139 120.400 0.035 0.000 2.110 96 D HA -0.096 4.544 4.640 0.000 0.000 0.202 96 D C 2.223 178.524 176.300 0.003 0.000 0.975 96 D CA 0.841 54.844 54.000 0.005 0.000 0.839 96 D CB -0.242 40.545 40.800 -0.022 0.000 0.996 96 D HN 0.351 nan 8.370 nan 0.000 0.464 97 K N 1.329 121.725 120.400 -0.007 0.000 2.113 97 K HA -0.128 4.192 4.320 0.000 0.000 0.208 97 K C 2.128 178.771 176.600 0.072 0.000 1.047 97 K CA 0.948 57.252 56.287 0.030 0.000 0.928 97 K CB -0.387 32.125 32.500 0.020 0.000 0.716 97 K HN 0.063 nan 8.250 nan 0.000 0.446 98 A N 1.475 124.313 122.820 0.029 0.000 1.865 98 A HA -0.148 4.172 4.320 0.000 0.000 0.217 98 A C 2.566 180.115 177.584 -0.058 0.000 1.191 98 A CA 1.890 53.895 52.037 -0.053 0.000 0.623 98 A CB -0.894 17.932 19.000 -0.290 0.000 0.826 98 A HN 0.059 nan 8.150 nan 0.000 0.444 99 V N 0.816 120.704 119.914 -0.043 0.000 2.277 99 V HA -0.320 3.800 4.120 0.000 0.000 0.253 99 V C 3.048 179.126 176.094 -0.026 0.000 1.067 99 V CA 2.764 65.042 62.300 -0.037 0.000 1.047 99 V CB -1.083 30.733 31.823 -0.012 0.000 0.649 99 V HN 0.859 nan 8.190 nan 0.000 0.447 100 S N 0.409 116.111 115.700 0.003 0.000 2.377 100 S HA -0.032 4.438 4.470 0.000 0.000 0.223 100 S C 2.135 176.743 174.600 0.014 0.000 1.030 100 S CA 1.330 59.541 58.200 0.017 0.000 0.970 100 S CB -0.646 62.581 63.200 0.044 0.000 0.830 100 S HN 0.539 nan 8.310 nan 0.000 0.473 101 G N 2.448 111.280 108.800 0.053 0.000 2.491 101 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 101 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 101 G C 1.514 176.300 174.900 -0.191 0.000 1.180 101 G CA 1.190 46.271 45.100 -0.032 0.000 0.774 101 G HN 0.517 nan 8.290 nan 0.000 0.562 102 L N -0.240 120.932 121.223 -0.086 0.000 2.042 102 L HA -0.108 4.232 4.340 0.000 0.000 0.210 102 L C 2.957 179.756 176.870 -0.117 0.000 1.076 102 L CA 1.523 56.300 54.840 -0.104 0.000 0.749 102 L CB -0.520 41.477 42.059 -0.103 0.000 0.893 102 L HN 0.216 nan 8.230 nan 0.000 0.432 103 R N 0.140 120.588 120.500 -0.086 0.000 2.094 103 R HA -0.186 4.154 4.340 0.000 0.000 0.239 103 R C 2.453 178.722 176.300 -0.051 0.000 1.137 103 R CA 2.172 58.236 56.100 -0.059 0.000 0.943 103 R CB -0.143 30.139 30.300 -0.031 0.000 0.850 103 R HN 0.288 nan 8.270 nan 0.000 0.433 104 S N 0.884 116.543 115.700 -0.068 0.000 2.368 104 S HA -0.100 4.370 4.470 0.000 0.000 0.225 104 S C 1.945 176.495 174.600 -0.083 0.000 1.030 104 S CA 1.135 59.302 58.200 -0.055 0.000 0.999 104 S CB -0.198 62.976 63.200 -0.043 0.000 0.844 104 S HN 0.265 nan 8.310 nan 0.000 0.459 105 L N 1.277 122.392 121.223 -0.181 0.000 1.988 105 L HA -0.115 4.225 4.340 0.000 0.000 0.207 105 L C 2.663 179.535 176.870 0.003 0.000 1.071 105 L CA 1.467 56.235 54.840 -0.120 0.000 0.744 105 L CB -1.758 40.199 42.059 -0.169 0.000 0.893 105 L HN 0.294 nan 8.230 nan 0.000 0.433 106 T N -1.248 113.279 114.554 -0.046 0.000 2.836 106 T HA -0.236 4.114 4.350 0.000 0.000 0.268 106 T C 1.750 176.551 174.700 0.170 0.000 1.080 106 T CA 1.904 63.969 62.100 -0.058 0.000 1.128 106 T CB -0.458 68.304 68.868 -0.176 0.000 0.839 106 T HN 0.373 nan 8.240 nan 0.000 0.507 107 T N 1.807 116.431 114.554 0.116 0.000 2.781 107 T HA 0.197 4.548 4.350 0.000 0.000 0.252 107 T C 1.946 176.738 174.700 0.154 0.000 1.039 107 T CA 0.509 62.693 62.100 0.141 0.000 1.147 107 T CB -0.327 68.589 68.868 0.080 0.000 0.865 107 T HN 0.282 nan 8.240 nan 0.000 0.423 108 L N 1.037 122.332 121.223 0.120 0.000 2.261 108 L HA -0.064 4.276 4.340 0.000 0.000 0.216 108 L C 2.275 179.240 176.870 0.158 0.000 1.114 108 L CA 0.915 55.825 54.840 0.117 0.000 0.777 108 L CB -0.725 41.393 42.059 0.098 0.000 0.910 108 L HN 0.274 nan 8.230 nan 0.000 0.440 109 L N -0.768 120.603 121.223 0.248 0.000 2.084 109 L HA -0.104 4.236 4.340 0.000 0.000 0.202 109 L C 2.726 179.715 176.870 0.198 0.000 1.074 109 L CA 0.752 55.787 54.840 0.324 0.000 0.757 109 L CB -0.569 41.849 42.059 0.599 0.000 0.918 109 L HN 0.197 nan 8.230 nan 0.000 0.444 110 R N 0.677 121.321 120.500 0.240 0.000 2.204 110 R HA -0.254 4.086 4.340 0.000 0.000 0.253 110 R C 2.107 178.398 176.300 -0.015 0.000 1.172 110 R CA 1.484 57.581 56.100 -0.005 0.000 0.994 110 R CB -0.184 30.215 30.300 0.164 0.000 0.874 110 R HN 0.400 nan 8.270 nan 0.000 0.462 111 A N 1.125 123.977 122.820 0.053 0.000 1.824 111 A HA -0.163 4.157 4.320 0.000 0.000 0.215 111 A C 2.139 179.731 177.584 0.014 0.000 1.209 111 A CA 1.509 53.567 52.037 0.034 0.000 0.614 111 A CB -0.873 18.160 19.000 0.055 0.000 0.852 111 A HN 0.341 nan 8.150 nan 0.000 0.447 112 L N -1.202 120.044 121.223 0.038 0.000 2.151 112 L HA -0.162 4.178 4.340 0.000 0.000 0.215 112 L C 1.658 178.530 176.870 0.003 0.000 1.084 112 L CA 1.269 56.126 54.840 0.029 0.000 0.764 112 L CB -0.780 41.322 42.059 0.072 0.000 0.891 112 L HN 0.833 nan 8.230 nan 0.000 0.435 113 G N -2.219 106.558 108.800 -0.038 0.000 2.245 113 G HA2 -0.056 3.904 3.960 0.000 0.000 0.130 113 G HA3 -0.056 3.904 3.960 0.000 0.000 0.130 113 G C 0.627 175.432 174.900 -0.158 0.000 1.040 113 G CA 0.088 45.127 45.100 -0.101 0.000 0.713 113 G HN 0.370 nan 8.290 nan 0.000 0.488 114 A N -0.589 122.085 122.820 -0.244 0.000 2.014 114 A HA 0.170 4.491 4.320 0.000 0.000 0.218 114 A C 2.142 179.236 177.584 -0.817 0.000 1.163 114 A CA 2.359 54.192 52.037 -0.340 0.000 0.652 114 A CB -0.085 18.849 19.000 -0.110 0.000 0.808 114 A HN 0.894 nan 8.150 nan 0.000 0.449 115 Q N 1.200 120.307 119.800 -1.156 0.000 2.033 115 Q HA -0.140 4.200 4.340 0.000 0.000 0.196 115 Q C 1.911 177.626 176.000 -0.476 0.000 0.970 115 Q CA 2.296 57.438 55.803 -1.102 0.000 0.828 115 Q CB -0.469 27.752 28.738 -0.861 0.000 0.895 115 Q HN 0.689 nan 8.270 nan 0.000 0.440 116 K N -0.030 120.174 120.400 -0.326 0.000 2.113 116 K HA -0.168 4.152 4.320 0.000 0.000 0.208 116 K C 0.766 177.275 176.600 -0.152 0.000 1.047 116 K CA 1.763 57.941 56.287 -0.182 0.000 0.928 116 K CB -0.289 32.132 32.500 -0.131 0.000 0.716 116 K HN 0.231 nan 8.250 nan 0.000 0.446 117 E N 0.275 120.372 120.200 -0.173 0.000 2.320 117 E HA 0.154 4.504 4.350 0.000 0.000 0.234 117 E C 0.091 176.612 176.600 -0.133 0.000 1.290 117 E CA -0.218 56.112 56.400 -0.117 0.000 1.545 117 E CB 0.687 30.345 29.700 -0.072 0.000 1.379 117 E HN 0.505 nan 8.360 nan 0.000 0.437 118 A N 0.347 123.082 122.820 -0.142 0.000 1.878 118 A HA 0.096 4.416 4.320 0.000 0.000 0.188 118 A C 0.880 178.440 177.584 -0.039 0.000 2.104 118 A CA -0.289 51.693 52.037 -0.091 0.000 1.140 118 A CB -0.085 18.831 19.000 -0.140 0.000 1.057 118 A HN 0.224 nan 8.150 nan 0.000 0.646 119 I N 1.877 122.425 120.570 -0.037 0.000 3.407 119 I HA 0.156 4.326 4.170 0.000 0.000 0.308 119 I C -0.301 175.802 176.117 -0.023 0.000 1.151 119 I CA 0.058 61.349 61.300 -0.014 0.000 1.258 119 I CB -1.199 36.797 38.000 -0.006 0.000 1.021 119 I HN -0.020 nan 8.210 nan 0.000 0.543 120 S N 2.609 118.291 115.700 -0.029 0.000 2.512 120 S HA 0.401 4.871 4.470 0.000 0.000 0.291 120 S C -2.233 172.355 174.600 -0.021 0.000 1.151 120 S CA -1.051 57.132 58.200 -0.028 0.000 1.120 120 S CB 0.036 63.214 63.200 -0.038 0.000 1.029 120 S HN 0.169 nan 8.310 nan 0.000 0.485 121 P HA -0.013 nan 4.420 nan 0.000 0.238 121 P C -1.625 175.667 177.300 -0.013 0.000 1.090 121 P CA -0.394 62.700 63.100 -0.010 0.000 0.944 121 P CB -0.554 31.141 31.700 -0.008 0.000 0.881 122 P HA 0.060 nan 4.420 nan 0.000 0.274 122 P C -0.345 176.946 177.300 -0.015 0.000 1.264 122 P CA -0.046 63.043 63.100 -0.018 0.000 0.795 122 P CB 0.711 32.398 31.700 -0.021 0.000 1.064 132 T N 0.864 115.424 114.554 0.010 0.000 2.837 132 T HA 0.760 5.110 4.350 0.000 0.000 0.285 132 T C -0.474 174.226 174.700 0.001 0.000 0.984 132 T CA -0.218 61.882 62.100 -0.001 0.000 1.049 132 T CB 0.199 69.064 68.868 -0.005 0.000 0.947 132 T HN 0.266 nan 8.240 nan 0.000 0.472 133 I N 2.708 123.274 120.570 -0.008 0.000 3.093 133 I HA 0.593 4.763 4.170 0.000 0.000 0.308 133 I C -0.302 175.801 176.117 -0.024 0.000 1.303 133 I CA -0.559 60.736 61.300 -0.008 0.000 0.975 133 I CB 2.621 40.623 38.000 0.004 0.000 1.286 133 I HN 0.790 nan 8.210 nan 0.000 0.459 134 T N 0.351 114.887 114.554 -0.031 0.000 3.041 134 T HA 0.876 5.226 4.350 0.000 0.000 0.321 134 T C -1.290 173.373 174.700 -0.062 0.000 1.184 134 T CA -0.722 61.348 62.100 -0.051 0.000 1.050 134 T CB 1.658 70.496 68.868 -0.049 0.000 1.159 134 T HN 0.913 nan 8.240 nan 0.000 0.469 135 A N 2.596 125.361 122.820 -0.093 0.000 2.280 135 A HA 0.584 4.904 4.320 0.000 0.000 0.320 135 A C 0.681 178.174 177.584 -0.151 0.000 1.366 135 A CA -0.536 51.430 52.037 -0.118 0.000 0.938 135 A CB -0.101 18.808 19.000 -0.151 0.000 1.157 135 A HN 1.018 nan 8.150 nan 0.000 0.536 136 D N 1.423 121.752 120.400 -0.118 0.000 2.328 136 D HA 0.082 4.722 4.640 0.000 0.000 0.226 136 D C 0.569 176.784 176.300 -0.141 0.000 1.066 136 D CA 0.863 54.792 54.000 -0.118 0.000 0.861 136 D CB 0.123 40.877 40.800 -0.076 0.000 0.912 136 D HN 0.445 nan 8.370 nan 0.000 0.521 137 T N -5.450 109.001 114.554 -0.173 0.000 2.864 137 T HA 0.386 4.736 4.350 0.000 0.000 0.299 137 T C -0.007 174.528 174.700 -0.275 0.000 1.166 137 T CA -0.929 61.070 62.100 -0.168 0.000 1.007 137 T CB 0.786 69.611 68.868 -0.073 0.000 1.219 137 T HN -0.160 nan 8.240 nan 0.000 0.506 138 F N 0.634 120.485 119.950 -0.165 0.000 2.149 138 F HA 0.255 4.782 4.527 0.000 0.000 0.294 138 F C 2.934 178.546 175.800 -0.314 0.000 1.095 138 F CA 1.047 58.847 58.000 -0.333 0.000 1.276 138 F CB -0.289 38.505 39.000 -0.342 0.000 1.023 138 F HN 0.676 nan 8.300 nan 0.000 0.480 139 R N 0.871 121.404 120.500 0.055 0.000 2.208 139 R HA -0.298 4.042 4.340 0.000 0.000 0.262 139 R C 2.174 178.514 176.300 0.067 0.000 1.166 139 R CA 2.284 58.432 56.100 0.080 0.000 0.987 139 R CB -0.365 29.971 30.300 0.059 0.000 0.887 139 R HN 0.271 nan 8.270 nan 0.000 0.459 140 K N -0.135 120.267 120.400 0.003 0.000 2.166 140 K HA -0.070 4.250 4.320 0.000 0.000 0.201 140 K C 2.163 178.781 176.600 0.030 0.000 1.052 140 K CA 0.574 56.871 56.287 0.017 0.000 0.969 140 K CB -0.078 32.410 32.500 -0.020 0.000 0.761 140 K HN 0.145 nan 8.250 nan 0.000 0.459 141 L N 1.157 122.337 121.223 -0.072 0.000 2.013 141 L HA -0.200 4.140 4.340 0.000 0.000 0.212 141 L C 1.890 178.895 176.870 0.226 0.000 1.073 141 L CA 1.862 56.669 54.840 -0.055 0.000 0.753 141 L CB -0.593 41.297 42.059 -0.282 0.000 0.890 141 L HN 0.112 nan 8.230 nan 0.000 0.432 142 F N -0.216 119.857 119.950 0.204 0.000 2.146 142 F HA -0.076 4.451 4.527 0.000 0.000 0.298 142 F C 2.746 178.687 175.800 0.234 0.000 1.096 142 F CA 1.348 59.528 58.000 0.299 0.000 1.275 142 F CB -1.176 37.980 39.000 0.260 0.000 1.008 142 F HN 0.138 nan 8.300 nan 0.000 0.480 143 R N 0.677 121.380 120.500 0.338 0.000 2.103 143 R HA -0.169 4.171 4.340 0.000 0.000 0.234 143 R C 2.114 178.530 176.300 0.193 0.000 1.132 143 R CA 2.321 58.542 56.100 0.200 0.000 0.925 143 R CB -0.689 29.690 30.300 0.131 0.000 0.842 143 R HN 0.113 nan 8.270 nan 0.000 0.430 144 V N 0.846 120.870 119.914 0.183 0.000 2.546 144 V HA -0.278 3.842 4.120 0.000 0.000 0.254 144 V C 2.033 178.285 176.094 0.264 0.000 1.076 144 V CA 1.847 64.251 62.300 0.174 0.000 1.087 144 V CB -1.020 30.872 31.823 0.116 0.000 0.674 144 V HN 0.417 nan 8.190 nan 0.000 0.470 145 Y N 2.706 123.105 120.300 0.165 0.000 2.079 145 Y HA -0.288 4.262 4.550 0.000 0.000 0.267 145 Y C 2.950 178.949 175.900 0.166 0.000 1.104 145 Y CA 1.776 59.979 58.100 0.171 0.000 1.086 145 Y CB -1.205 37.401 38.460 0.244 0.000 0.989 145 Y HN 0.377 nan 8.280 nan 0.000 0.477 146 S N 0.530 116.173 115.700 -0.095 0.000 2.374 146 S HA -0.280 4.190 4.470 0.000 0.000 0.227 146 S C 1.900 176.488 174.600 -0.020 0.000 1.037 146 S CA 1.691 59.777 58.200 -0.190 0.000 1.024 146 S CB -1.006 62.101 63.200 -0.155 0.000 0.861 146 S HN 0.560 nan 8.310 nan 0.000 0.456 147 N N 0.755 119.487 118.700 0.053 0.000 2.258 147 N HA -0.030 4.710 4.740 0.000 0.000 0.187 147 N C 1.173 176.715 175.510 0.054 0.000 1.012 147 N CA 1.304 54.382 53.050 0.047 0.000 0.870 147 N CB -0.570 37.960 38.487 0.072 0.000 0.977 147 N HN 0.605 nan 8.380 nan 0.000 0.434 148 F N -0.367 119.581 119.950 -0.003 0.000 2.317 148 F HA 0.120 4.647 4.527 0.000 0.000 0.293 148 F C 1.775 177.571 175.800 -0.007 0.000 1.085 148 F CA 0.162 58.161 58.000 -0.001 0.000 1.390 148 F CB -0.150 38.879 39.000 0.048 0.000 1.077 148 F HN -0.071 nan 8.300 nan 0.000 0.517 149 L N 1.353 122.686 121.223 0.183 0.000 1.937 149 L HA -0.200 4.140 4.340 0.000 0.000 0.213 149 L C 2.739 179.605 176.870 -0.006 0.000 1.077 149 L CA 2.445 57.339 54.840 0.090 0.000 0.758 149 L CB -1.015 41.031 42.059 -0.021 0.000 0.888 149 L HN 0.183 nan 8.230 nan 0.000 0.433 150 R N -1.073 119.406 120.500 -0.035 0.000 2.148 150 R HA 0.016 4.356 4.340 0.000 0.000 0.227 150 R C 1.772 178.022 176.300 -0.084 0.000 1.103 150 R CA 0.999 57.074 56.100 -0.041 0.000 0.983 150 R CB -1.137 29.140 30.300 -0.038 0.000 0.874 150 R HN 0.363 nan 8.270 nan 0.000 0.451 151 G N 1.794 110.514 108.800 -0.133 0.000 2.632 151 G HA2 -0.158 3.802 3.960 0.000 0.000 0.183 151 G HA3 -0.158 3.802 3.960 0.000 0.000 0.183 151 G C 0.775 175.449 174.900 -0.377 0.000 1.592 151 G CA 0.316 45.274 45.100 -0.237 0.000 0.880 151 G HN 0.193 nan 8.290 nan 0.000 0.399 152 K N -0.356 119.683 120.400 -0.601 0.000 2.103 152 K HA 0.009 4.329 4.320 0.000 0.000 0.207 152 K C 2.529 178.951 176.600 -0.297 0.000 1.048 152 K CA 0.786 56.663 56.287 -0.682 0.000 0.930 152 K CB -0.354 31.624 32.500 -0.871 0.000 0.716 152 K HN 0.264 nan 8.250 nan 0.000 0.444 153 L N 1.413 122.447 121.223 -0.316 0.000 1.948 153 L HA -0.260 4.080 4.340 0.000 0.000 0.212 153 L C 2.467 179.393 176.870 0.093 0.000 1.074 153 L CA 1.588 56.425 54.840 -0.006 0.000 0.753 153 L CB -0.305 41.794 42.059 0.066 0.000 0.888 153 L HN 0.017 nan 8.230 nan 0.000 0.432 154 K N 0.272 120.690 120.400 0.029 0.000 2.173 154 K HA -0.209 4.111 4.320 0.000 0.000 0.207 154 K C 1.795 178.433 176.600 0.063 0.000 1.046 154 K CA 1.812 58.126 56.287 0.046 0.000 0.929 154 K CB -0.603 31.904 32.500 0.012 0.000 0.720 154 K HN 0.432 nan 8.250 nan 0.000 0.453 155 L N -0.630 120.620 121.223 0.045 0.000 2.395 155 L HA -0.058 4.282 4.340 0.000 0.000 0.218 155 L C 1.965 179.014 176.870 0.298 0.000 1.130 155 L CA 0.617 55.523 54.840 0.108 0.000 0.826 155 L CB -0.292 41.708 42.059 -0.097 0.000 0.941 155 L HN 0.230 nan 8.230 nan 0.000 0.451 156 Y N 0.629 121.039 120.300 0.184 0.000 2.239 156 Y HA -0.187 4.363 4.550 0.000 0.000 0.293 156 Y C 2.864 178.828 175.900 0.106 0.000 1.126 156 Y CA 1.615 59.827 58.100 0.187 0.000 1.128 156 Y CB -0.602 37.975 38.460 0.195 0.000 1.066 156 Y HN 0.185 nan 8.280 nan 0.000 0.516 157 T N -1.037 113.514 114.554 -0.005 0.000 2.653 157 T HA -0.268 4.082 4.350 0.000 0.000 0.267 157 T C 2.117 176.723 174.700 -0.157 0.000 1.037 157 T CA 2.124 64.155 62.100 -0.116 0.000 1.159 157 T CB -1.592 67.306 68.868 0.052 0.000 0.859 157 T HN 0.497 nan 8.240 nan 0.000 0.449 158 G N 1.237 110.002 108.800 -0.058 0.000 2.739 158 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 158 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 158 G C 1.445 176.296 174.900 -0.081 0.000 1.298 158 G CA 1.259 46.337 45.100 -0.037 0.000 0.804 158 G HN 0.598 nan 8.290 nan 0.000 0.623 159 E N 0.617 120.770 120.200 -0.078 0.000 2.097 159 E HA -0.093 4.257 4.350 0.000 0.000 0.196 159 E C 2.735 179.234 176.600 -0.167 0.000 1.000 159 E CA 1.630 57.976 56.400 -0.090 0.000 0.804 159 E CB -0.588 29.076 29.700 -0.060 0.000 0.740 159 E HN 0.359 nan 8.360 nan 0.000 0.454 160 A N -0.610 122.007 122.820 -0.338 0.000 1.969 160 A HA -0.141 4.179 4.320 0.000 0.000 0.218 160 A C 2.169 179.627 177.584 -0.210 0.000 1.169 160 A CA 1.151 52.964 52.037 -0.374 0.000 0.635 160 A CB -0.641 17.872 19.000 -0.811 0.000 0.810 160 A HN 0.432 nan 8.150 nan 0.000 0.445 161 c N -0.751 117.747 118.600 -0.169 0.000 2.511 161 c HA 0.336 4.906 4.570 0.000 0.000 0.300 161 c C 1.233 175.284 174.090 -0.063 0.000 1.436 161 c CA 0.220 56.495 56.329 -0.089 0.000 1.628 161 c CB -2.742 39.734 42.510 -0.057 0.000 1.599 161 c HN 0.731 nan 8.230 nan 0.000 0.599 162 R N 0.000 120.455 120.500 -0.075 0.000 2.786 162 R HA 0.000 4.340 4.340 0.000 0.000 0.208 162 R CA 0.000 56.070 56.100 -0.049 0.000 0.921 162 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535