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 2ate_1_A DATA FIRST_RESID 8 DATA SEQUENCE ARVAIVXGSK SDWATXQFAA EIFEILNVPH HVEVVSAHRT PDKLFSFAES DATA SEQUENCE AEENGYQVII AGAGGAAHLP GXIAAKTLVP VLGVPVQSAA LSGVDSLYSI DATA SEQUENCE VQXPRGIPVG TLAIGKAGAA NAALLAAQIL ATHDKELHQR LNDWRKAQTD DATA SEQUENCE EVLENPDPRG AA 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.663 177.584 0.132 0.000 1.274 8 A CA 0.000 52.086 52.037 0.082 0.000 0.836 8 A CB 0.000 19.099 19.000 0.166 0.000 0.831 9 R N 0.589 121.139 120.500 0.085 0.000 2.362 9 R HA 0.362 4.699 4.340 -0.005 0.000 0.227 9 R C -0.336 176.051 176.300 0.144 0.000 0.905 9 R CA 0.557 56.718 56.100 0.101 0.000 1.067 9 R CB 0.832 31.146 30.300 0.023 0.000 1.078 9 R HN 0.449 nan 8.270 nan 0.000 0.516 10 V N 0.405 120.376 119.914 0.096 0.000 2.709 10 V HA 0.631 4.748 4.120 -0.005 0.000 0.308 10 V C -0.731 175.348 176.094 -0.024 0.000 1.062 10 V CA -1.232 61.070 62.300 0.004 0.000 0.901 10 V CB 1.837 33.541 31.823 -0.198 0.000 1.003 10 V HN 0.084 nan 8.190 nan 0.000 0.425 11 A N 5.132 127.858 122.820 -0.157 0.000 2.331 11 A HA 0.905 5.223 4.320 -0.005 0.000 0.320 11 A C -0.803 176.815 177.584 0.056 0.000 1.138 11 A CA -0.520 51.428 52.037 -0.148 0.000 0.790 11 A CB 0.797 19.525 19.000 -0.454 0.000 1.206 11 A HN 0.786 nan 8.150 nan 0.000 0.470 12 I N 3.615 124.249 120.570 0.107 0.000 2.330 12 I HA 0.453 4.620 4.170 -0.005 0.000 0.289 12 I C 0.050 176.173 176.117 0.010 0.000 1.001 12 I CA -0.575 60.792 61.300 0.111 0.000 1.193 12 I CB 1.401 39.524 38.000 0.204 0.000 1.345 12 I HN 0.581 nan 8.210 nan 0.000 0.461 16 S N -0.243 115.457 115.700 -0.000 0.000 2.550 16 S HA 0.464 4.931 4.470 -0.005 0.000 0.270 16 S C 1.097 175.716 174.600 0.032 0.000 1.145 16 S CA 0.477 58.683 58.200 0.010 0.000 0.852 16 S CB 1.545 64.756 63.200 0.017 0.000 1.119 16 S HN 0.505 nan 8.310 nan 0.000 0.465 17 K N 1.230 121.643 120.400 0.021 0.000 2.211 17 K HA -0.072 4.245 4.320 -0.005 0.000 0.204 17 K C 1.666 178.327 176.600 0.102 0.000 1.047 17 K CA 2.136 58.446 56.287 0.039 0.000 0.935 17 K CB -0.513 31.986 32.500 -0.002 0.000 0.728 17 K HN 0.520 nan 8.250 nan 0.000 0.452 18 S N 0.795 116.539 115.700 0.074 0.000 2.507 18 S HA -0.107 4.360 4.470 -0.005 0.000 0.235 18 S C 1.129 175.785 174.600 0.093 0.000 0.988 18 S CA 0.982 59.230 58.200 0.079 0.000 0.944 18 S CB -0.129 63.099 63.200 0.047 0.000 0.762 18 S HN 0.280 nan 8.310 nan 0.000 0.526 19 D N 0.446 120.909 120.400 0.104 0.000 2.317 19 D HA -0.013 4.624 4.640 -0.005 0.000 0.211 19 D C 1.311 177.705 176.300 0.157 0.000 0.966 19 D CA 0.270 54.330 54.000 0.100 0.000 0.876 19 D CB -0.427 40.422 40.800 0.081 0.000 0.927 19 D HN 0.608 nan 8.370 nan 0.000 0.519 20 W N 2.033 123.327 121.300 -0.009 0.000 2.342 20 W HA -0.255 4.402 4.660 -0.004 0.000 0.297 20 W C 1.952 178.470 176.519 -0.001 0.000 1.213 20 W CA 1.464 58.800 57.345 -0.015 0.000 1.251 20 W CB 0.114 29.556 29.460 -0.028 0.000 1.136 20 W HN -0.017 nan 8.180 nan 0.000 0.526 21 A N 0.529 123.324 122.820 -0.040 0.000 1.986 21 A HA -0.150 4.167 4.320 -0.005 0.000 0.220 21 A C 1.297 178.850 177.584 -0.052 0.000 1.171 21 A CA 1.939 53.914 52.037 -0.103 0.000 0.640 21 A CB -1.031 17.977 19.000 0.014 0.000 0.811 21 A HN 0.225 nan 8.150 nan 0.000 0.451 25 F N 2.350 122.044 119.950 -0.427 0.000 2.365 25 F HA 0.199 4.721 4.527 -0.007 0.000 0.300 25 F C 2.487 178.099 175.800 -0.314 0.000 1.090 25 F CA 1.299 59.123 58.000 -0.294 0.000 1.408 25 F CB 0.048 38.913 39.000 -0.226 0.000 1.060 25 F HN 0.390 nan 8.300 nan 0.000 0.534 26 A N 0.200 122.900 122.820 -0.201 0.000 1.872 26 A HA -0.002 4.316 4.320 -0.005 0.000 0.214 26 A C 2.430 179.699 177.584 -0.526 0.000 1.187 26 A CA 1.469 53.286 52.037 -0.365 0.000 0.614 26 A CB -1.240 17.604 19.000 -0.261 0.000 0.826 26 A HN 0.268 nan 8.150 nan 0.000 0.442 27 A N -0.309 122.323 122.820 -0.314 0.000 1.940 27 A HA -0.210 4.108 4.320 -0.005 0.000 0.219 27 A C 2.014 179.472 177.584 -0.211 0.000 1.176 27 A CA 1.865 53.774 52.037 -0.214 0.000 0.631 27 A CB -0.600 18.508 19.000 0.180 0.000 0.814 27 A HN 0.679 nan 8.150 nan 0.000 0.446 28 E N -0.249 119.814 120.200 -0.227 0.000 2.070 28 E HA -0.211 4.137 4.350 -0.005 0.000 0.197 28 E C 1.855 178.347 176.600 -0.179 0.000 1.004 28 E CA 1.499 57.799 56.400 -0.167 0.000 0.805 28 E CB -0.175 29.411 29.700 -0.189 0.000 0.744 28 E HN 0.507 nan 8.360 nan 0.000 0.451 29 I N 0.547 120.930 120.570 -0.313 0.000 2.163 29 I HA -0.285 3.882 4.170 -0.005 0.000 0.243 29 I C 2.288 178.233 176.117 -0.286 0.000 1.085 29 I CA 1.485 62.539 61.300 -0.411 0.000 1.347 29 I CB -1.233 36.418 38.000 -0.583 0.000 1.044 29 I HN 0.225 nan 8.210 nan 0.000 0.408 30 F N 1.167 120.966 119.950 -0.252 0.000 2.216 30 F HA -0.198 4.328 4.527 -0.003 0.000 0.300 30 F C 2.531 178.294 175.800 -0.062 0.000 1.085 30 F CA 0.671 58.545 58.000 -0.210 0.000 1.326 30 F CB -0.276 38.455 39.000 -0.448 0.000 1.027 30 F HN 0.175 nan 8.300 nan 0.000 0.497 31 E N 0.847 121.130 120.200 0.139 0.000 2.047 31 E HA -0.192 4.155 4.350 -0.005 0.000 0.191 31 E C 2.160 178.806 176.600 0.078 0.000 0.987 31 E CA 1.309 57.795 56.400 0.143 0.000 0.799 31 E CB -0.222 29.547 29.700 0.115 0.000 0.752 31 E HN 0.422 nan 8.360 nan 0.000 0.449 32 I N 0.890 121.470 120.570 0.017 0.000 2.208 32 I HA -0.276 3.891 4.170 -0.005 0.000 0.245 32 I C 1.986 178.106 176.117 0.004 0.000 1.097 32 I CA 1.193 62.496 61.300 0.006 0.000 1.363 32 I CB -0.082 37.880 38.000 -0.062 0.000 1.051 32 I HN 0.100 nan 8.210 nan 0.000 0.413 33 L N 0.281 121.488 121.223 -0.026 0.000 2.592 33 L HA 0.102 4.439 4.340 -0.005 0.000 0.227 33 L C 0.464 177.369 176.870 0.059 0.000 1.127 33 L CA -0.084 54.758 54.840 0.003 0.000 0.884 33 L CB -0.492 41.549 42.059 -0.030 0.000 1.065 33 L HN 0.373 nan 8.230 nan 0.000 0.457 34 N N 0.964 119.712 118.700 0.081 0.000 2.696 34 N HA -0.180 4.558 4.740 -0.005 0.000 0.256 34 N C -1.034 174.525 175.510 0.081 0.000 1.031 34 N CA 0.274 53.376 53.050 0.086 0.000 0.730 34 N CB -1.054 37.471 38.487 0.065 0.000 0.894 34 N HN 0.022 nan 8.380 nan 0.000 0.544 35 V N 2.682 122.661 119.914 0.109 0.000 2.347 35 V HA 0.460 4.577 4.120 -0.005 0.000 0.280 35 V C -1.726 174.408 176.094 0.066 0.000 1.021 35 V CA -1.312 60.996 62.300 0.014 0.000 0.847 35 V CB 1.682 33.435 31.823 -0.116 0.000 0.990 35 V HN 0.232 nan 8.190 nan 0.000 0.444 36 P HA 0.213 nan 4.420 nan 0.000 0.268 36 P C -0.906 176.407 177.300 0.022 0.000 1.204 36 P CA 0.380 63.493 63.100 0.022 0.000 0.768 36 P CB 0.443 32.141 31.700 -0.003 0.000 0.842 37 H N 0.168 119.216 119.070 -0.037 0.000 3.046 37 H HA 0.410 4.963 4.556 -0.005 0.000 0.361 37 H C -1.391 174.009 175.328 0.120 0.000 1.235 37 H CA -0.795 55.241 56.048 -0.020 0.000 1.146 37 H CB 1.064 30.776 29.762 -0.082 0.000 1.859 37 H HN 0.487 nan 8.280 nan 0.000 0.548 38 H N 1.020 120.159 119.070 0.115 0.000 2.479 38 H HA 0.604 5.158 4.556 -0.004 0.000 0.335 38 H C -1.224 174.171 175.328 0.113 0.000 1.142 38 H CA -0.467 55.632 56.048 0.084 0.000 1.234 38 H CB 1.351 31.197 29.762 0.140 0.000 1.503 38 H HN 0.446 nan 8.280 nan 0.000 0.510 39 V N 4.691 124.268 119.914 -0.561 0.000 2.577 39 V HA 0.364 4.482 4.120 -0.005 0.000 0.303 39 V C -0.567 175.175 176.094 -0.586 0.000 1.042 39 V CA -0.746 61.323 62.300 -0.386 0.000 0.872 39 V CB 1.462 33.179 31.823 -0.177 0.000 0.998 39 V HN 0.906 nan 8.190 nan 0.000 0.423 40 E N 2.832 122.801 120.200 -0.384 0.000 2.363 40 E HA 0.536 4.883 4.350 -0.005 0.000 0.281 40 E C -1.814 174.668 176.600 -0.197 0.000 0.953 40 E CA -0.616 55.616 56.400 -0.281 0.000 0.778 40 E CB 2.563 32.164 29.700 -0.165 0.000 1.220 40 E HN 0.417 nan 8.360 nan 0.000 0.431 41 V N 3.765 123.586 119.914 -0.156 0.000 2.427 41 V HA 0.272 4.389 4.120 -0.005 0.000 0.268 41 V C -0.397 175.626 176.094 -0.118 0.000 1.046 41 V CA -0.229 62.002 62.300 -0.115 0.000 0.970 41 V CB 0.875 32.645 31.823 -0.087 0.000 1.001 41 V HN 0.415 nan 8.190 nan 0.000 0.476 42 V N 4.423 124.251 119.914 -0.143 0.000 2.482 42 V HA 0.443 4.560 4.120 -0.005 0.000 0.295 42 V C -0.088 175.946 176.094 -0.101 0.000 1.026 42 V CA -0.273 61.938 62.300 -0.148 0.000 0.856 42 V CB 1.990 33.630 31.823 -0.304 0.000 1.001 42 V HN 0.812 nan 8.190 nan 0.000 0.424 43 S N 3.402 119.067 115.700 -0.058 0.000 2.449 43 S HA 0.661 5.128 4.470 -0.005 0.000 0.310 43 S C 1.135 175.707 174.600 -0.047 0.000 1.096 43 S CA 0.178 58.341 58.200 -0.061 0.000 1.095 43 S CB 1.823 65.004 63.200 -0.033 0.000 1.007 43 S HN 0.992 nan 8.310 nan 0.000 0.474 44 A N 3.848 126.602 122.820 -0.110 0.000 1.972 44 A HA -0.040 4.277 4.320 -0.005 0.000 0.219 44 A C 1.547 179.157 177.584 0.044 0.000 1.169 44 A CA 1.595 53.605 52.037 -0.044 0.000 0.635 44 A CB -0.911 18.044 19.000 -0.075 0.000 0.810 44 A HN 1.015 nan 8.150 nan 0.000 0.446 45 H N -1.677 117.407 119.070 0.023 0.000 2.384 45 H HA 0.113 4.666 4.556 -0.005 0.000 0.300 45 H C 2.309 177.634 175.328 -0.005 0.000 1.057 45 H CA 0.933 56.983 56.048 0.003 0.000 1.370 45 H CB 0.148 29.893 29.762 -0.029 0.000 1.417 45 H HN 0.350 nan 8.280 nan 0.000 0.527 46 R N 0.273 120.838 120.500 0.109 0.000 2.206 46 R HA 0.032 4.370 4.340 -0.005 0.000 0.198 46 R C 0.573 176.891 176.300 0.030 0.000 0.986 46 R CA 1.287 57.419 56.100 0.054 0.000 1.029 46 R CB 0.618 30.939 30.300 0.036 0.000 0.966 46 R HN 0.207 nan 8.270 nan 0.000 0.487 47 T N -1.714 112.856 114.554 0.026 0.000 3.532 47 T HA 0.258 4.605 4.350 -0.005 0.000 0.241 47 T C -2.130 172.587 174.700 0.029 0.000 1.238 47 T CA -1.567 60.546 62.100 0.021 0.000 1.405 47 T CB 1.106 69.984 68.868 0.015 0.000 0.971 47 T HN -0.133 nan 8.240 nan 0.000 0.640 48 P HA -0.091 nan 4.420 nan 0.000 0.216 48 P C 0.777 178.058 177.300 -0.032 0.000 1.150 48 P CA 1.171 64.266 63.100 -0.009 0.000 0.837 48 P CB 0.292 31.955 31.700 -0.061 0.000 0.786 49 D N 0.092 120.475 120.400 -0.029 0.000 2.123 49 D HA -0.123 4.515 4.640 -0.005 0.000 0.200 49 D C 2.023 178.389 176.300 0.111 0.000 0.976 49 D CA 1.033 55.033 54.000 0.001 0.000 0.831 49 D CB -0.453 40.344 40.800 -0.005 0.000 0.974 49 D HN 0.257 nan 8.370 nan 0.000 0.469 50 K N 0.781 121.242 120.400 0.102 0.000 2.097 50 K HA -0.106 4.211 4.320 -0.005 0.000 0.206 50 K C 2.287 179.016 176.600 0.214 0.000 1.049 50 K CA 0.487 56.858 56.287 0.141 0.000 0.933 50 K CB -0.207 32.350 32.500 0.094 0.000 0.717 50 K HN 0.078 nan 8.250 nan 0.000 0.442 51 L N 0.331 121.673 121.223 0.199 0.000 2.012 51 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 51 L C 2.135 179.251 176.870 0.409 0.000 1.073 51 L CA 1.498 56.500 54.840 0.271 0.000 0.748 51 L CB -0.320 41.886 42.059 0.245 0.000 0.891 51 L HN 0.131 nan 8.230 nan 0.000 0.431 52 F N -0.375 119.645 119.950 0.115 0.000 2.134 52 F HA -0.227 4.297 4.527 -0.005 0.000 0.299 52 F C 3.040 178.900 175.800 0.102 0.000 1.097 52 F CA 1.538 59.597 58.000 0.098 0.000 1.264 52 F CB -1.083 37.957 39.000 0.067 0.000 1.001 52 F HN 0.176 nan 8.300 nan 0.000 0.479 53 S N -0.416 115.463 115.700 0.298 0.000 2.356 53 S HA -0.255 4.212 4.470 -0.005 0.000 0.223 53 S C 2.156 176.853 174.600 0.162 0.000 1.032 53 S CA 1.273 59.584 58.200 0.186 0.000 1.005 53 S CB -0.801 62.496 63.200 0.162 0.000 0.867 53 S HN 0.321 nan 8.310 nan 0.000 0.449 54 F N 2.266 122.273 119.950 0.096 0.000 2.095 54 F HA -0.062 4.463 4.527 -0.003 0.000 0.298 54 F C 2.266 178.113 175.800 0.078 0.000 1.104 54 F CA 1.551 59.606 58.000 0.091 0.000 1.232 54 F CB -0.853 38.206 39.000 0.098 0.000 0.987 54 F HN 0.274 nan 8.300 nan 0.000 0.475 55 A N -0.064 122.838 122.820 0.136 0.000 1.898 55 A HA -0.155 4.162 4.320 -0.005 0.000 0.216 55 A C 2.120 179.636 177.584 -0.113 0.000 1.181 55 A CA 1.647 53.682 52.037 -0.002 0.000 0.620 55 A CB -0.875 18.153 19.000 0.047 0.000 0.819 55 A HN 0.547 nan 8.150 nan 0.000 0.442 56 E N 0.198 120.350 120.200 -0.080 0.000 2.153 56 E HA -0.133 4.214 4.350 -0.005 0.000 0.194 56 E C 1.965 178.505 176.600 -0.101 0.000 0.988 56 E CA 1.429 57.778 56.400 -0.084 0.000 0.811 56 E CB -0.116 29.559 29.700 -0.042 0.000 0.746 56 E HN 0.764 nan 8.360 nan 0.000 0.466 57 S N -0.466 115.156 115.700 -0.131 0.000 2.556 57 S HA 0.305 4.772 4.470 -0.005 0.000 0.216 57 S C 1.837 176.304 174.600 -0.222 0.000 0.970 57 S CA 0.212 58.322 58.200 -0.150 0.000 0.912 57 S CB 0.735 63.865 63.200 -0.115 0.000 0.790 57 S HN 0.226 nan 8.310 nan 0.000 0.504 58 A N 2.587 125.247 122.820 -0.266 0.000 1.883 58 A HA -0.137 4.181 4.320 -0.005 0.000 0.217 58 A C 2.188 179.673 177.584 -0.166 0.000 1.186 58 A CA 1.672 53.581 52.037 -0.214 0.000 0.624 58 A CB -0.684 18.199 19.000 -0.195 0.000 0.822 58 A HN 0.625 nan 8.150 nan 0.000 0.444 59 E N -0.480 119.640 120.200 -0.132 0.000 2.051 59 E HA -0.213 4.134 4.350 -0.005 0.000 0.192 59 E C 2.019 178.525 176.600 -0.156 0.000 0.991 59 E CA 1.507 57.838 56.400 -0.114 0.000 0.799 59 E CB -0.204 29.446 29.700 -0.084 0.000 0.748 59 E HN 0.749 nan 8.360 nan 0.000 0.449 60 E N 0.844 120.948 120.200 -0.161 0.000 2.153 60 E HA -0.122 4.226 4.350 -0.005 0.000 0.194 60 E C 1.527 177.994 176.600 -0.222 0.000 0.988 60 E CA 0.724 57.028 56.400 -0.159 0.000 0.811 60 E CB -0.023 29.599 29.700 -0.129 0.000 0.746 60 E HN 0.111 nan 8.360 nan 0.000 0.466 61 N N -0.375 118.130 118.700 -0.325 0.000 2.521 61 N HA 0.012 4.749 4.740 -0.005 0.000 0.188 61 N C 0.869 175.992 175.510 -0.645 0.000 1.146 61 N CA 1.015 53.768 53.050 -0.496 0.000 0.893 61 N CB 0.819 38.910 38.487 -0.660 0.000 0.975 61 N HN 0.319 nan 8.380 nan 0.000 0.451 62 G N -0.412 108.118 108.800 -0.451 0.000 2.175 62 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.244 62 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.244 62 G C -0.252 174.509 174.900 -0.232 0.000 0.982 62 G CA -0.363 44.548 45.100 -0.315 0.000 0.641 62 G HN 0.433 nan 8.290 nan 0.000 0.527 63 Y N 0.884 121.136 120.300 -0.081 0.000 2.465 63 Y HA 0.369 4.916 4.550 -0.004 0.000 0.331 63 Y C 1.785 177.660 175.900 -0.042 0.000 1.102 63 Y CA 0.166 58.234 58.100 -0.052 0.000 1.358 63 Y CB 0.672 39.099 38.460 -0.055 0.000 1.213 63 Y HN 0.228 nan 8.280 nan 0.000 0.525 64 Q N 1.777 121.660 119.800 0.138 0.000 2.350 64 Q HA 0.214 4.552 4.340 -0.005 0.000 0.225 64 Q C -0.684 175.364 176.000 0.080 0.000 0.878 64 Q CA 0.153 55.999 55.803 0.073 0.000 0.935 64 Q CB 1.145 29.908 28.738 0.041 0.000 1.099 64 Q HN 0.427 nan 8.270 nan 0.000 0.527 65 V N 1.098 121.072 119.914 0.100 0.000 2.888 65 V HA 0.455 4.572 4.120 -0.005 0.000 0.309 65 V C -0.892 175.258 176.094 0.092 0.000 1.114 65 V CA -0.771 61.584 62.300 0.092 0.000 0.940 65 V CB 2.396 34.277 31.823 0.097 0.000 1.021 65 V HN 0.077 nan 8.190 nan 0.000 0.426 66 I N 4.407 125.033 120.570 0.094 0.000 2.406 66 I HA 0.522 4.690 4.170 -0.005 0.000 0.290 66 I C -0.760 175.417 176.117 0.100 0.000 0.999 66 I CA -0.394 60.966 61.300 0.101 0.000 1.124 66 I CB 1.893 39.983 38.000 0.151 0.000 1.289 66 I HN 0.427 nan 8.210 nan 0.000 0.441 67 I N 5.821 126.452 120.570 0.101 0.000 2.339 67 I HA 0.602 4.770 4.170 -0.005 0.000 0.290 67 I C 0.062 176.214 176.117 0.059 0.000 0.994 67 I CA -0.303 61.048 61.300 0.084 0.000 1.191 67 I CB 1.520 39.579 38.000 0.099 0.000 1.343 67 I HN 0.609 nan 8.210 nan 0.000 0.458 68 A N 4.823 127.669 122.820 0.043 0.000 2.356 68 A HA 0.870 5.187 4.320 -0.005 0.000 0.310 68 A C -0.245 177.350 177.584 0.019 0.000 1.075 68 A CA -0.524 51.526 52.037 0.022 0.000 0.746 68 A CB 1.476 20.490 19.000 0.024 0.000 1.221 68 A HN 0.787 nan 8.150 nan 0.000 0.443 69 G N 0.141 108.949 108.800 0.012 0.000 2.495 69 G HA2 0.860 4.817 3.960 -0.005 0.000 0.318 69 G HA3 0.860 4.817 3.960 -0.005 0.000 0.318 69 G C -0.598 174.306 174.900 0.007 0.000 1.257 69 G CA 0.005 45.114 45.100 0.014 0.000 0.962 69 G HN 1.886 nan 8.290 nan 0.000 0.483 70 A N 0.155 122.979 122.820 0.007 0.000 2.608 70 A HA 0.917 5.235 4.320 -0.005 0.000 0.292 70 A C -0.277 177.310 177.584 0.005 0.000 1.066 70 A CA -0.080 51.956 52.037 -0.001 0.000 0.676 70 A CB 1.373 20.361 19.000 -0.020 0.000 1.277 70 A HN 1.821 nan 8.150 nan 0.000 0.413 71 G N -0.754 108.047 108.800 0.003 0.000 2.453 71 G HA2 0.768 4.725 3.960 -0.005 0.000 0.323 71 G HA3 0.768 4.725 3.960 -0.005 0.000 0.323 71 G C 0.669 175.573 174.900 0.007 0.000 1.198 71 G CA 0.374 45.477 45.100 0.004 0.000 0.959 71 G HN 2.460 nan 8.290 nan 0.000 0.482 72 G N 0.478 109.283 108.800 0.007 0.000 2.552 72 G HA2 0.198 4.155 3.960 -0.005 0.000 0.267 72 G HA3 0.198 4.155 3.960 -0.005 0.000 0.267 72 G C 0.892 175.810 174.900 0.031 0.000 1.174 72 G CA 0.463 45.569 45.100 0.010 0.000 0.955 72 G HN 2.124 nan 8.290 nan 0.000 0.546 73 A N 0.967 123.798 122.820 0.017 0.000 2.906 73 A HA 0.707 5.024 4.320 -0.005 0.000 0.289 73 A C 0.840 178.404 177.584 -0.032 0.000 1.675 73 A CA 1.442 53.490 52.037 0.018 0.000 1.372 73 A CB -0.771 18.188 19.000 -0.069 0.000 1.091 73 A HN 2.306 nan 8.150 nan 0.000 0.579 74 A N 2.046 124.930 122.820 0.107 0.000 2.922 74 A HA 0.391 4.709 4.320 -0.005 0.000 0.298 74 A C 0.633 178.335 177.584 0.196 0.000 1.588 74 A CA -0.319 51.767 52.037 0.080 0.000 1.288 74 A CB -0.797 18.242 19.000 0.065 0.000 1.130 74 A HN 0.914 nan 8.150 nan 0.000 0.557 75 H N 1.349 120.411 119.070 -0.015 0.000 2.525 75 H HA -0.043 4.511 4.556 -0.004 0.000 0.275 75 H C 1.871 177.174 175.328 -0.042 0.000 0.984 75 H CA 0.503 56.546 56.048 -0.008 0.000 1.264 75 H CB 0.337 30.121 29.762 0.036 0.000 1.432 75 H HN 0.638 nan 8.280 nan 0.000 0.549 76 L N 2.508 123.741 121.223 0.017 0.000 1.997 76 L HA -0.128 4.209 4.340 -0.005 0.000 0.216 76 L C -0.921 175.973 176.870 0.040 0.000 1.074 76 L CA 1.946 56.783 54.840 -0.006 0.000 0.763 76 L CB -1.038 40.989 42.059 -0.053 0.000 0.890 76 L HN 0.095 nan 8.230 nan 0.000 0.434 77 P HA -0.043 nan 4.420 nan 0.000 0.215 77 P C 0.844 178.179 177.300 0.059 0.000 1.157 77 P CA 1.498 64.630 63.100 0.053 0.000 0.868 77 P CB -0.476 31.254 31.700 0.049 0.000 0.788 81 A N 1.205 124.050 122.820 0.043 0.000 1.978 81 A HA -0.052 4.265 4.320 -0.005 0.000 0.220 81 A C 2.235 179.816 177.584 -0.005 0.000 1.170 81 A CA 2.276 54.327 52.037 0.023 0.000 0.636 81 A CB -0.603 18.415 19.000 0.029 0.000 0.810 81 A HN 0.500 nan 8.150 nan 0.000 0.448 82 A N -1.450 121.361 122.820 -0.015 0.000 2.067 82 A HA -0.024 4.293 4.320 -0.005 0.000 0.219 82 A C 1.837 179.362 177.584 -0.099 0.000 1.158 82 A CA 1.445 53.457 52.037 -0.042 0.000 0.661 82 A CB -0.069 18.917 19.000 -0.025 0.000 0.801 82 A HN 0.266 nan 8.150 nan 0.000 0.452 83 K N -0.900 119.421 120.400 -0.131 0.000 2.413 83 K HA 0.161 4.479 4.320 -0.005 0.000 0.204 83 K C -0.201 176.322 176.600 -0.129 0.000 1.041 83 K CA 0.357 56.518 56.287 -0.210 0.000 1.082 83 K CB 0.632 32.890 32.500 -0.402 0.000 0.871 83 K HN 0.349 nan 8.250 nan 0.000 0.535 84 T N -0.549 113.962 114.554 -0.072 0.000 2.889 84 T HA 0.399 4.746 4.350 -0.005 0.000 0.315 84 T C 0.184 174.867 174.700 -0.029 0.000 1.291 84 T CA -0.570 61.499 62.100 -0.051 0.000 1.028 84 T CB 1.129 69.972 68.868 -0.041 0.000 1.235 84 T HN -0.051 nan 8.240 nan 0.000 0.491 85 L N 2.585 123.793 121.223 -0.026 0.000 2.558 85 L HA 0.288 4.626 4.340 -0.005 0.000 0.225 85 L C 0.629 177.499 176.870 -0.001 0.000 1.128 85 L CA -0.010 54.822 54.840 -0.013 0.000 0.868 85 L CB 0.319 42.368 42.059 -0.017 0.000 1.006 85 L HN 0.426 nan 8.230 nan 0.000 0.454 86 V N 1.999 121.915 119.914 0.002 0.000 2.540 86 V HA 0.021 4.138 4.120 -0.005 0.000 0.297 86 V C -1.810 174.306 176.094 0.037 0.000 1.024 86 V CA -1.107 61.207 62.300 0.023 0.000 1.105 86 V CB -0.060 31.785 31.823 0.037 0.000 0.938 86 V HN 0.076 nan 8.190 nan 0.000 0.482 87 P HA 0.075 nan 4.420 nan 0.000 0.262 87 P C -0.621 176.714 177.300 0.058 0.000 1.182 87 P CA 0.234 63.362 63.100 0.046 0.000 0.761 87 P CB 0.359 32.088 31.700 0.049 0.000 0.795 88 V N 5.286 125.233 119.914 0.055 0.000 2.417 88 V HA 0.340 4.457 4.120 -0.005 0.000 0.291 88 V C 0.223 176.350 176.094 0.055 0.000 1.024 88 V CA -0.554 61.784 62.300 0.063 0.000 0.861 88 V CB 1.369 33.230 31.823 0.065 0.000 0.985 88 V HN 0.328 nan 8.190 nan 0.000 0.436 89 L N 4.278 125.536 121.223 0.059 0.000 2.307 89 L HA 0.767 5.104 4.340 -0.005 0.000 0.284 89 L C 0.644 177.540 176.870 0.043 0.000 1.023 89 L CA -0.382 54.487 54.840 0.049 0.000 0.810 89 L CB 1.698 43.787 42.059 0.050 0.000 1.231 89 L HN 0.748 nan 8.230 nan 0.000 0.423 90 G N 2.368 111.189 108.800 0.036 0.000 2.372 90 G HA2 0.568 4.526 3.960 -0.005 0.000 0.323 90 G HA3 0.568 4.526 3.960 -0.005 0.000 0.323 90 G C -0.904 174.009 174.900 0.022 0.000 1.152 90 G CA -0.333 44.787 45.100 0.033 0.000 0.906 90 G HN 0.295 nan 8.290 nan 0.000 0.460 91 V N 4.375 124.299 119.914 0.016 0.000 2.334 91 V HA 0.326 4.443 4.120 -0.005 0.000 0.281 91 V C -2.190 173.907 176.094 0.006 0.000 1.016 91 V CA -1.668 60.634 62.300 0.004 0.000 0.832 91 V CB 1.978 33.798 31.823 -0.005 0.000 0.999 91 V HN 0.594 nan 8.190 nan 0.000 0.439 92 P HA 0.240 nan 4.420 nan 0.000 0.281 92 P C -0.295 176.998 177.300 -0.012 0.000 1.286 92 P CA -0.081 63.020 63.100 0.001 0.000 0.772 92 P CB 0.934 32.634 31.700 0.000 0.000 0.862 93 V N 4.334 124.244 119.914 -0.008 0.000 2.686 93 V HA 0.070 4.188 4.120 -0.005 0.000 0.295 93 V C 0.977 177.059 176.094 -0.021 0.000 1.055 93 V CA -0.205 62.087 62.300 -0.013 0.000 1.050 93 V CB 0.786 32.608 31.823 -0.001 0.000 0.984 93 V HN 0.527 nan 8.190 nan 0.000 0.482 94 Q N 3.310 123.093 119.800 -0.029 0.000 2.348 94 Q HA 0.174 4.512 4.340 -0.005 0.000 0.251 94 Q C 0.364 176.349 176.000 -0.026 0.000 1.113 94 Q CA -0.390 55.392 55.803 -0.035 0.000 0.902 94 Q CB 0.488 29.200 28.738 -0.044 0.000 1.333 94 Q HN 0.962 nan 8.270 nan 0.000 0.457 95 S N 2.553 118.237 115.700 -0.027 0.000 2.593 95 S HA 0.364 4.831 4.470 -0.005 0.000 0.269 95 S C 0.926 175.512 174.600 -0.022 0.000 1.334 95 S CA -0.246 57.942 58.200 -0.020 0.000 1.015 95 S CB 1.540 64.728 63.200 -0.021 0.000 0.912 95 S HN 0.693 nan 8.310 nan 0.000 0.541 96 A N 2.084 124.894 122.820 -0.016 0.000 1.840 96 A HA 0.290 4.608 4.320 -0.005 0.000 0.214 96 A C 2.386 179.959 177.584 -0.019 0.000 1.198 96 A CA 1.381 53.409 52.037 -0.016 0.000 0.608 96 A CB -1.693 17.300 19.000 -0.010 0.000 0.839 96 A HN 1.278 nan 8.150 nan 0.000 0.443 97 A N -0.415 122.395 122.820 -0.017 0.000 1.845 97 A HA -0.005 4.312 4.320 -0.005 0.000 0.215 97 A C 1.923 179.491 177.584 -0.026 0.000 1.195 97 A CA 1.644 53.670 52.037 -0.018 0.000 0.616 97 A CB -0.598 18.393 19.000 -0.014 0.000 0.832 97 A HN 0.459 nan 8.150 nan 0.000 0.443 98 L N -0.657 120.546 121.223 -0.034 0.000 2.667 98 L HA 0.133 4.470 4.340 -0.005 0.000 0.232 98 L C 0.443 177.273 176.870 -0.066 0.000 1.138 98 L CA 0.278 55.087 54.840 -0.051 0.000 0.921 98 L CB 0.096 42.120 42.059 -0.058 0.000 1.180 98 L HN 0.326 nan 8.230 nan 0.000 0.487 99 S N 0.733 116.401 115.700 -0.053 0.000 3.641 99 S HA -0.218 4.249 4.470 -0.005 0.000 0.346 99 S C 1.329 175.889 174.600 -0.067 0.000 1.074 99 S CA 0.716 58.883 58.200 -0.054 0.000 1.026 99 S CB -1.517 61.651 63.200 -0.053 0.000 0.908 99 S HN 0.890 nan 8.310 nan 0.000 0.479 100 G N -1.853 106.907 108.800 -0.067 0.000 2.184 100 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.264 100 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.264 100 G C 0.720 175.549 174.900 -0.117 0.000 0.975 100 G CA 0.388 45.444 45.100 -0.072 0.000 0.642 100 G HN 0.974 nan 8.290 nan 0.000 0.536 101 V N 1.864 121.672 119.914 -0.177 0.000 2.358 101 V HA -0.128 3.989 4.120 -0.005 0.000 0.246 101 V C 2.863 178.729 176.094 -0.380 0.000 1.047 101 V CA 2.798 64.884 62.300 -0.356 0.000 1.035 101 V CB -0.446 31.137 31.823 -0.401 0.000 0.658 101 V HN 0.705 nan 8.190 nan 0.000 0.452 102 D N 0.501 120.791 120.400 -0.183 0.000 2.104 102 D HA -0.177 4.461 4.640 -0.005 0.000 0.194 102 D C 2.076 178.382 176.300 0.010 0.000 0.994 102 D CA 1.920 55.888 54.000 -0.054 0.000 0.830 102 D CB -0.879 39.916 40.800 -0.009 0.000 0.959 102 D HN 0.426 nan 8.370 nan 0.000 0.452 103 S N 0.395 116.089 115.700 -0.010 0.000 2.359 103 S HA -0.135 4.332 4.470 -0.005 0.000 0.224 103 S C 1.855 176.482 174.600 0.044 0.000 1.035 103 S CA 1.037 59.251 58.200 0.022 0.000 1.018 103 S CB -0.541 62.659 63.200 0.000 0.000 0.876 103 S HN 0.276 nan 8.310 nan 0.000 0.448 104 L N 0.835 122.064 121.223 0.009 0.000 1.994 104 L HA -0.053 4.284 4.340 -0.005 0.000 0.208 104 L C 2.098 179.083 176.870 0.190 0.000 1.071 104 L CA 1.838 56.711 54.840 0.056 0.000 0.745 104 L CB -1.042 41.013 42.059 -0.006 0.000 0.892 104 L HN 0.188 nan 8.230 nan 0.000 0.431 105 Y N 0.030 120.347 120.300 0.028 0.000 2.181 105 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 105 Y C 2.905 178.831 175.900 0.043 0.000 1.146 105 Y CA 1.106 59.224 58.100 0.031 0.000 1.164 105 Y CB -1.356 37.122 38.460 0.030 0.000 0.982 105 Y HN 0.259 nan 8.280 nan 0.000 0.515 106 S N -0.058 115.781 115.700 0.231 0.000 2.419 106 S HA -0.121 4.346 4.470 -0.005 0.000 0.233 106 S C 2.052 176.736 174.600 0.140 0.000 1.016 106 S CA 1.264 59.574 58.200 0.184 0.000 0.974 106 S CB -0.295 63.031 63.200 0.210 0.000 0.786 106 S HN 0.364 nan 8.310 nan 0.000 0.492 107 I N -0.432 120.212 120.570 0.123 0.000 2.512 107 I HA 0.033 4.200 4.170 -0.005 0.000 0.247 107 I C 2.205 178.366 176.117 0.073 0.000 1.094 107 I CA 0.484 61.837 61.300 0.089 0.000 1.427 107 I CB -0.231 37.813 38.000 0.074 0.000 1.149 107 I HN 0.127 nan 8.210 nan 0.000 0.438 108 V N 0.571 120.536 119.914 0.085 0.000 2.719 108 V HA -0.066 4.051 4.120 -0.005 0.000 0.252 108 V C 1.364 177.482 176.094 0.039 0.000 1.065 108 V CA 1.145 63.483 62.300 0.064 0.000 1.086 108 V CB -0.199 31.672 31.823 0.079 0.000 0.700 108 V HN 0.297 nan 8.190 nan 0.000 0.467 112 R N 0.225 120.723 120.500 -0.004 0.000 2.502 112 R HA 0.373 4.711 4.340 -0.005 0.000 0.292 112 R C 1.025 177.325 176.300 -0.000 0.000 0.998 112 R CA 2.028 58.128 56.100 -0.001 0.000 1.056 112 R CB -0.599 29.700 30.300 -0.002 0.000 0.939 112 R HN 0.870 nan 8.270 nan 0.000 0.411 113 G N 3.778 112.578 108.800 0.001 0.000 2.352 113 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.204 113 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.204 113 G C -0.208 174.692 174.900 0.001 0.000 1.004 113 G CA -0.064 45.036 45.100 0.001 0.000 0.648 113 G HN 0.524 nan 8.290 nan 0.000 0.491 114 I N 3.789 124.360 120.570 0.002 0.000 2.595 114 I HA 0.411 4.578 4.170 -0.005 0.000 0.275 114 I C -1.989 174.133 176.117 0.010 0.000 1.092 114 I CA -1.958 59.345 61.300 0.004 0.000 1.145 114 I CB 1.668 39.669 38.000 0.003 0.000 1.276 114 I HN 0.013 nan 8.210 nan 0.000 0.497 115 P HA 0.463 nan 4.420 nan 0.000 0.281 115 P C -0.806 176.508 177.300 0.024 0.000 1.249 115 P CA -0.425 62.685 63.100 0.017 0.000 0.810 115 P CB 2.169 33.880 31.700 0.018 0.000 1.008 116 V N 1.178 121.108 119.914 0.027 0.000 2.569 116 V HA 0.444 4.562 4.120 -0.005 0.000 0.301 116 V C 0.623 176.736 176.094 0.033 0.000 1.044 116 V CA -0.685 61.636 62.300 0.034 0.000 0.874 116 V CB 1.820 33.666 31.823 0.039 0.000 1.002 116 V HN 0.836 nan 8.190 nan 0.000 0.424 117 G N 2.838 111.659 108.800 0.034 0.000 2.372 117 G HA2 0.449 4.406 3.960 -0.005 0.000 0.286 117 G HA3 0.449 4.406 3.960 -0.005 0.000 0.286 117 G C 0.056 174.974 174.900 0.031 0.000 1.153 117 G CA 0.033 45.152 45.100 0.032 0.000 0.985 117 G HN 0.596 nan 8.290 nan 0.000 0.429 118 T N 3.871 118.443 114.554 0.030 0.000 2.837 118 T HA 0.506 4.853 4.350 -0.005 0.000 0.285 118 T C 0.284 174.996 174.700 0.021 0.000 0.984 118 T CA -0.553 61.564 62.100 0.029 0.000 1.049 118 T CB 1.527 70.418 68.868 0.038 0.000 0.947 118 T HN 0.107 nan 8.240 nan 0.000 0.472 119 L N 1.380 122.610 121.223 0.012 0.000 2.421 119 L HA 0.745 5.082 4.340 -0.005 0.000 0.267 119 L C 0.970 177.837 176.870 -0.005 0.000 1.036 119 L CA -1.141 53.699 54.840 0.001 0.000 0.829 119 L CB 0.434 42.486 42.059 -0.011 0.000 1.437 119 L HN 0.753 nan 8.230 nan 0.000 0.488 120 A N 0.257 123.067 122.820 -0.017 0.000 2.466 120 A HA 0.259 4.576 4.320 -0.005 0.000 0.238 120 A C 0.279 177.844 177.584 -0.033 0.000 1.074 120 A CA -0.194 51.828 52.037 -0.025 0.000 0.774 120 A CB -0.364 18.614 19.000 -0.036 0.000 1.015 120 A HN 0.532 nan 8.150 nan 0.000 0.498 121 I N 1.761 122.310 120.570 -0.036 0.000 2.683 121 I HA 0.336 4.503 4.170 -0.005 0.000 0.286 121 I C 1.320 177.399 176.117 -0.062 0.000 1.175 121 I CA 1.736 63.009 61.300 -0.044 0.000 1.429 121 I CB -0.515 37.455 38.000 -0.050 0.000 1.371 121 I HN 1.186 nan 8.210 nan 0.000 0.569 122 G N 5.466 114.228 108.800 -0.064 0.000 2.632 122 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.224 122 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.224 122 G C 0.554 175.380 174.900 -0.122 0.000 1.341 122 G CA 0.150 45.197 45.100 -0.088 0.000 0.880 122 G HN 0.859 nan 8.290 nan 0.000 0.566 123 K N -0.461 119.818 120.400 -0.202 0.000 2.103 123 K HA 0.178 4.495 4.320 -0.005 0.000 0.207 123 K C 2.676 179.101 176.600 -0.293 0.000 1.048 123 K CA 2.484 58.568 56.287 -0.338 0.000 0.930 123 K CB -0.405 31.615 32.500 -0.800 0.000 0.716 123 K HN 1.409 nan 8.250 nan 0.000 0.444 124 A N 1.794 124.473 122.820 -0.234 0.000 1.917 124 A HA -0.109 4.209 4.320 -0.005 0.000 0.219 124 A C 2.573 180.096 177.584 -0.101 0.000 1.182 124 A CA 1.997 53.944 52.037 -0.150 0.000 0.633 124 A CB -1.515 17.417 19.000 -0.114 0.000 0.819 124 A HN 0.580 nan 8.150 nan 0.000 0.448 125 G N -0.824 107.922 108.800 -0.089 0.000 2.402 125 G HA2 0.041 3.998 3.960 -0.005 0.000 0.216 125 G HA3 0.041 3.998 3.960 -0.005 0.000 0.216 125 G C 1.755 176.616 174.900 -0.065 0.000 1.162 125 G CA 1.429 46.492 45.100 -0.062 0.000 0.777 125 G HN 0.819 nan 8.290 nan 0.000 0.539 126 A N 1.337 124.114 122.820 -0.071 0.000 1.883 126 A HA 0.197 4.514 4.320 -0.005 0.000 0.217 126 A C 2.844 180.360 177.584 -0.112 0.000 1.186 126 A CA 2.480 54.475 52.037 -0.070 0.000 0.624 126 A CB -0.936 18.043 19.000 -0.035 0.000 0.822 126 A HN 0.810 nan 8.150 nan 0.000 0.444 127 A N 0.015 122.777 122.820 -0.096 0.000 1.877 127 A HA -0.211 4.106 4.320 -0.005 0.000 0.216 127 A C 1.938 179.422 177.584 -0.166 0.000 1.186 127 A CA 1.975 53.931 52.037 -0.134 0.000 0.620 127 A CB -0.673 18.287 19.000 -0.067 0.000 0.822 127 A HN 0.532 nan 8.150 nan 0.000 0.443 128 N N 0.249 118.886 118.700 -0.104 0.000 2.244 128 N HA -0.043 4.695 4.740 -0.005 0.000 0.183 128 N C 1.813 177.273 175.510 -0.083 0.000 1.016 128 N CA 1.365 54.367 53.050 -0.079 0.000 0.866 128 N CB -0.547 37.916 38.487 -0.039 0.000 0.980 128 N HN 0.465 nan 8.380 nan 0.000 0.430 129 A N 0.875 123.644 122.820 -0.086 0.000 1.908 129 A HA -0.054 4.263 4.320 -0.005 0.000 0.218 129 A C 2.335 179.866 177.584 -0.089 0.000 1.181 129 A CA 2.026 54.027 52.037 -0.060 0.000 0.627 129 A CB -0.921 18.054 19.000 -0.042 0.000 0.818 129 A HN 0.308 nan 8.150 nan 0.000 0.445 130 A N -0.461 122.201 122.820 -0.264 0.000 1.902 130 A HA -0.023 4.294 4.320 -0.005 0.000 0.217 130 A C 2.193 179.623 177.584 -0.257 0.000 1.181 130 A CA 1.492 53.202 52.037 -0.546 0.000 0.623 130 A CB -0.575 17.715 19.000 -1.185 0.000 0.818 130 A HN 0.474 nan 8.150 nan 0.000 0.443 131 L N -1.203 119.879 121.223 -0.234 0.000 2.017 131 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 131 L C 2.545 179.392 176.870 -0.038 0.000 1.073 131 L CA 1.100 55.848 54.840 -0.153 0.000 0.745 131 L CB -0.507 41.456 42.059 -0.161 0.000 0.894 131 L HN 0.440 nan 8.230 nan 0.000 0.432 132 L N 0.224 121.437 121.223 -0.017 0.000 2.012 132 L HA -0.200 4.138 4.340 -0.005 0.000 0.210 132 L C 2.677 179.585 176.870 0.064 0.000 1.073 132 L CA 2.121 56.976 54.840 0.024 0.000 0.748 132 L CB -0.898 41.173 42.059 0.020 0.000 0.891 132 L HN 0.184 nan 8.230 nan 0.000 0.431 133 A N -0.504 122.377 122.820 0.101 0.000 1.892 133 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 133 A C 2.471 180.149 177.584 0.157 0.000 1.188 133 A CA 2.460 54.595 52.037 0.162 0.000 0.631 133 A CB -1.345 17.833 19.000 0.297 0.000 0.822 133 A HN 0.615 nan 8.150 nan 0.000 0.447 134 A N -0.947 121.986 122.820 0.189 0.000 1.883 134 A HA -0.253 4.064 4.320 -0.005 0.000 0.217 134 A C 2.130 179.761 177.584 0.078 0.000 1.186 134 A CA 1.796 53.913 52.037 0.134 0.000 0.624 134 A CB -0.671 18.399 19.000 0.118 0.000 0.822 134 A HN 0.679 nan 8.150 nan 0.000 0.444 135 Q N -0.653 119.181 119.800 0.056 0.000 2.096 135 Q HA -0.158 4.179 4.340 -0.005 0.000 0.204 135 Q C 2.075 178.124 176.000 0.081 0.000 0.982 135 Q CA 1.621 57.455 55.803 0.052 0.000 0.850 135 Q CB -0.365 28.396 28.738 0.038 0.000 0.901 135 Q HN 0.760 nan 8.270 nan 0.000 0.422 136 I N 0.510 121.131 120.570 0.085 0.000 2.142 136 I HA -0.313 3.854 4.170 -0.005 0.000 0.240 136 I C 2.201 178.391 176.117 0.121 0.000 1.078 136 I CA 1.164 62.522 61.300 0.097 0.000 1.343 136 I CB -0.247 37.807 38.000 0.090 0.000 1.046 136 I HN 0.205 nan 8.210 nan 0.000 0.405 137 L N 0.425 121.714 121.223 0.109 0.000 2.083 137 L HA -0.208 4.129 4.340 -0.005 0.000 0.209 137 L C 2.736 179.685 176.870 0.131 0.000 1.083 137 L CA 1.245 56.152 54.840 0.111 0.000 0.752 137 L CB -0.712 41.390 42.059 0.071 0.000 0.899 137 L HN 0.264 nan 8.230 nan 0.000 0.433 138 A N -0.649 122.245 122.820 0.123 0.000 2.070 138 A HA -0.164 4.153 4.320 -0.005 0.000 0.220 138 A C 2.265 179.941 177.584 0.153 0.000 1.159 138 A CA 1.882 54.013 52.037 0.157 0.000 0.656 138 A CB -0.745 18.351 19.000 0.160 0.000 0.800 138 A HN 0.388 nan 8.150 nan 0.000 0.453 139 T N -0.722 113.886 114.554 0.090 0.000 2.849 139 T HA -0.169 4.178 4.350 -0.005 0.000 0.270 139 T C 1.141 175.641 174.700 -0.333 0.000 1.066 139 T CA 2.111 64.154 62.100 -0.095 0.000 1.130 139 T CB -0.332 68.481 68.868 -0.091 0.000 0.864 139 T HN 0.810 nan 8.240 nan 0.000 0.481 140 H N -0.802 118.291 119.070 0.038 0.000 2.923 140 H HA 0.316 4.869 4.556 -0.005 0.000 0.268 140 H C -0.461 174.882 175.328 0.024 0.000 1.148 140 H CA -0.394 55.666 56.048 0.020 0.000 1.146 140 H CB 0.729 30.501 29.762 0.016 0.000 1.607 140 H HN 0.056 nan 8.280 nan 0.000 0.566 141 D N 0.473 120.941 120.400 0.113 0.000 2.375 141 D HA 0.126 4.763 4.640 -0.005 0.000 0.259 141 D C 0.466 176.823 176.300 0.094 0.000 1.235 141 D CA -0.296 53.761 54.000 0.095 0.000 0.924 141 D CB 0.754 41.609 40.800 0.092 0.000 1.143 141 D HN 0.043 nan 8.370 nan 0.000 0.529 142 K N 1.221 121.659 120.400 0.063 0.000 2.147 142 K HA -0.089 4.228 4.320 -0.005 0.000 0.205 142 K C 1.321 177.981 176.600 0.100 0.000 1.049 142 K CA 1.079 57.402 56.287 0.061 0.000 0.936 142 K CB 0.523 33.031 32.500 0.014 0.000 0.722 142 K HN 0.466 nan 8.250 nan 0.000 0.446 143 E N 0.650 120.898 120.200 0.080 0.000 2.072 143 E HA -0.168 4.180 4.350 -0.005 0.000 0.190 143 E C 1.941 178.594 176.600 0.088 0.000 0.982 143 E CA 0.645 57.090 56.400 0.075 0.000 0.803 143 E CB -0.062 29.671 29.700 0.056 0.000 0.755 143 E HN 0.081 nan 8.360 nan 0.000 0.453 144 L N 1.399 122.675 121.223 0.089 0.000 2.046 144 L HA -0.201 4.137 4.340 -0.005 0.000 0.208 144 L C 2.338 179.265 176.870 0.095 0.000 1.077 144 L CA 1.913 56.803 54.840 0.083 0.000 0.747 144 L CB -0.733 41.371 42.059 0.075 0.000 0.896 144 L HN 0.236 nan 8.230 nan 0.000 0.432 145 H N -0.724 118.370 119.070 0.040 0.000 2.321 145 H HA -0.256 4.298 4.556 -0.004 0.000 0.295 145 H C 2.172 177.529 175.328 0.049 0.000 1.102 145 H CA 2.352 58.423 56.048 0.039 0.000 1.266 145 H CB 0.157 29.933 29.762 0.024 0.000 1.363 145 H HN 0.456 nan 8.280 nan 0.000 0.492 146 Q N 0.889 120.794 119.800 0.174 0.000 2.084 146 Q HA -0.100 4.238 4.340 -0.005 0.000 0.202 146 Q C 2.573 178.619 176.000 0.076 0.000 0.978 146 Q CA 1.512 57.388 55.803 0.121 0.000 0.844 146 Q CB -0.143 28.660 28.738 0.109 0.000 0.898 146 Q HN 0.395 nan 8.270 nan 0.000 0.426 147 R N -0.527 120.017 120.500 0.074 0.000 2.096 147 R HA -0.082 4.255 4.340 -0.005 0.000 0.235 147 R C 2.398 178.758 176.300 0.101 0.000 1.127 147 R CA 1.327 57.477 56.100 0.084 0.000 0.968 147 R CB -0.416 29.928 30.300 0.072 0.000 0.861 147 R HN 0.305 nan 8.270 nan 0.000 0.440 148 L N 0.566 121.816 121.223 0.045 0.000 2.046 148 L HA -0.207 4.131 4.340 -0.005 0.000 0.208 148 L C 2.140 179.062 176.870 0.086 0.000 1.077 148 L CA 1.341 56.211 54.840 0.050 0.000 0.747 148 L CB -0.408 41.612 42.059 -0.065 0.000 0.896 148 L HN 0.204 nan 8.230 nan 0.000 0.432 149 N N -0.175 118.519 118.700 -0.010 0.000 2.069 149 N HA -0.226 4.512 4.740 -0.005 0.000 0.191 149 N C 1.466 177.013 175.510 0.062 0.000 1.031 149 N CA 1.628 54.682 53.050 0.007 0.000 0.852 149 N CB 0.019 38.503 38.487 -0.005 0.000 1.018 149 N HN 0.210 nan 8.380 nan 0.000 0.423 150 D N -0.944 119.507 120.400 0.085 0.000 2.117 150 D HA -0.166 4.471 4.640 -0.005 0.000 0.197 150 D C 1.472 177.835 176.300 0.104 0.000 0.987 150 D CA 0.679 54.729 54.000 0.084 0.000 0.829 150 D CB -0.476 40.380 40.800 0.093 0.000 0.961 150 D HN 0.459 nan 8.370 nan 0.000 0.460 151 W N 1.883 123.177 121.300 -0.010 0.000 2.381 151 W HA -0.059 4.597 4.660 -0.006 0.000 0.301 151 W C 2.388 178.898 176.519 -0.015 0.000 1.205 151 W CA 1.133 58.473 57.345 -0.009 0.000 1.285 151 W CB 0.008 29.463 29.460 -0.008 0.000 1.133 151 W HN -0.190 nan 8.180 nan 0.000 0.521 152 R N 0.437 121.026 120.500 0.148 0.000 2.073 152 R HA -0.194 4.143 4.340 -0.005 0.000 0.234 152 R C 2.288 178.504 176.300 -0.139 0.000 1.134 152 R CA 1.873 57.960 56.100 -0.021 0.000 0.952 152 R CB -0.728 29.619 30.300 0.079 0.000 0.850 152 R HN 0.202 nan 8.270 nan 0.000 0.433 153 K N 0.688 121.044 120.400 -0.074 0.000 2.063 153 K HA -0.145 4.172 4.320 -0.005 0.000 0.208 153 K C 2.018 178.539 176.600 -0.132 0.000 1.048 153 K CA 1.541 57.782 56.287 -0.078 0.000 0.928 153 K CB -0.120 32.360 32.500 -0.034 0.000 0.713 153 K HN 0.138 nan 8.250 nan 0.000 0.442 154 A N 1.160 123.871 122.820 -0.182 0.000 1.908 154 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 154 A C 2.087 179.490 177.584 -0.301 0.000 1.181 154 A CA 1.473 53.374 52.037 -0.226 0.000 0.627 154 A CB -0.494 18.356 19.000 -0.250 0.000 0.818 154 A HN 0.419 nan 8.150 nan 0.000 0.445 155 Q N -0.303 119.218 119.800 -0.465 0.000 2.020 155 Q HA -0.125 4.212 4.340 -0.005 0.000 0.202 155 Q C 2.211 178.071 176.000 -0.234 0.000 0.982 155 Q CA 2.110 57.660 55.803 -0.422 0.000 0.838 155 Q CB -1.598 26.791 28.738 -0.583 0.000 0.899 155 Q HN 0.640 nan 8.270 nan 0.000 0.423 156 T N 2.341 116.782 114.554 -0.187 0.000 2.665 156 T HA -0.160 4.187 4.350 -0.005 0.000 0.268 156 T C 1.329 175.971 174.700 -0.096 0.000 1.035 156 T CA 1.746 63.777 62.100 -0.115 0.000 1.151 156 T CB -0.333 68.485 68.868 -0.084 0.000 0.862 156 T HN 0.226 nan 8.240 nan 0.000 0.438 157 D N 0.482 120.822 120.400 -0.100 0.000 2.144 157 D HA -0.065 4.572 4.640 -0.005 0.000 0.199 157 D C 2.132 178.388 176.300 -0.074 0.000 0.984 157 D CA 0.843 54.798 54.000 -0.075 0.000 0.834 157 D CB -0.334 40.425 40.800 -0.069 0.000 0.955 157 D HN 0.537 nan 8.370 nan 0.000 0.465 158 E N 0.346 120.489 120.200 -0.095 0.000 2.058 158 E HA -0.150 4.198 4.350 -0.005 0.000 0.194 158 E C 2.050 178.609 176.600 -0.068 0.000 0.997 158 E CA 0.889 57.239 56.400 -0.083 0.000 0.801 158 E CB 0.195 29.833 29.700 -0.103 0.000 0.746 158 E HN 0.012 nan 8.360 nan 0.000 0.450 159 V N 1.275 121.144 119.914 -0.075 0.000 2.295 159 V HA -0.273 3.844 4.120 -0.005 0.000 0.246 159 V C 2.465 178.531 176.094 -0.046 0.000 1.049 159 V CA 1.576 63.841 62.300 -0.059 0.000 1.024 159 V CB -0.499 31.288 31.823 -0.061 0.000 0.648 159 V HN 0.348 nan 8.190 nan 0.000 0.447 160 L N -0.256 120.939 121.223 -0.047 0.000 2.131 160 L HA -0.191 4.147 4.340 -0.005 0.000 0.210 160 L C 2.428 179.278 176.870 -0.032 0.000 1.092 160 L CA 1.583 56.401 54.840 -0.036 0.000 0.759 160 L CB -0.578 41.460 42.059 -0.036 0.000 0.903 160 L HN 0.414 nan 8.230 nan 0.000 0.435 161 E N -0.277 119.902 120.200 -0.036 0.000 2.482 161 E HA -0.016 4.331 4.350 -0.005 0.000 0.196 161 E C 0.120 176.704 176.600 -0.027 0.000 1.047 161 E CA 0.190 56.572 56.400 -0.030 0.000 0.869 161 E CB 0.186 29.866 29.700 -0.032 0.000 0.836 161 E HN 0.431 nan 8.360 nan 0.000 0.520 162 N N 0.903 119.586 118.700 -0.029 0.000 2.723 162 N HA 0.088 4.826 4.740 -0.005 0.000 0.290 162 N C -2.094 173.402 175.510 -0.024 0.000 1.882 162 N CA -0.611 52.423 53.050 -0.026 0.000 0.851 162 N CB 1.276 39.746 38.487 -0.028 0.000 1.234 162 N HN 0.094 nan 8.380 nan 0.000 0.491 163 P HA -0.026 nan 4.420 nan 0.000 0.222 163 P C 0.022 177.311 177.300 -0.018 0.000 1.153 163 P CA 1.005 64.093 63.100 -0.020 0.000 0.798 163 P CB 0.585 32.274 31.700 -0.018 0.000 0.796 164 D N 0.780 121.170 120.400 -0.016 0.000 2.392 164 D HA 0.150 4.787 4.640 -0.005 0.000 0.228 164 D C -1.341 174.950 176.300 -0.015 0.000 1.074 164 D CA -2.083 51.908 54.000 -0.014 0.000 0.838 164 D CB 1.459 42.251 40.800 -0.012 0.000 1.067 164 D HN 0.013 nan 8.370 nan 0.000 0.511 165 P HA 0.054 nan 4.420 nan 0.000 0.236 165 P C 0.309 177.601 177.300 -0.013 0.000 1.177 165 P CA 0.056 63.147 63.100 -0.015 0.000 0.773 165 P CB 0.664 32.355 31.700 -0.015 0.000 0.878 166 R N 0.277 120.770 120.500 -0.012 0.000 2.774 166 R HA 0.384 4.722 4.340 -0.005 0.000 0.269 166 R C 1.107 177.401 176.300 -0.010 0.000 1.068 166 R CA 0.039 56.133 56.100 -0.010 0.000 1.180 166 R CB -0.170 30.125 30.300 -0.009 0.000 1.077 166 R HN 0.035 nan 8.270 nan 0.000 0.513 167 G N 0.071 108.866 108.800 -0.008 0.000 2.491 167 G HA2 0.301 4.258 3.960 -0.005 0.000 0.238 167 G HA3 0.301 4.258 3.960 -0.005 0.000 0.238 167 G C -0.265 174.630 174.900 -0.007 0.000 1.277 167 G CA -0.302 44.793 45.100 -0.008 0.000 0.851 167 G HN 0.690 nan 8.290 nan 0.000 0.573 168 A N 0.623 123.439 122.820 -0.007 0.000 2.531 168 A HA 0.606 4.923 4.320 -0.005 0.000 0.236 168 A C 0.798 178.378 177.584 -0.006 0.000 1.062 168 A CA 0.922 52.955 52.037 -0.007 0.000 0.760 168 A CB 0.193 19.189 19.000 -0.007 0.000 0.995 168 A HN 2.177 nan 8.150 nan 0.000 0.501 169 A N 0.000 122.816 122.820 -0.006 0.000 2.254 169 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 169 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 169 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486