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 2qsi_1_A DATA FIRST_RESID 15 DATA SEQUENCE PTLVDEATVD DFIAHSGKIV VLFFRGDAVR FPEAADLAVV LPELINAFPG DATA SEQUENCE RLVAAEVAAE AERGLXARFG VAVCPSLAVV QPERTLGVIA KIQDWSSYLA DATA SEQUENCE QIGAXLAEVD QP 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.280 177.300 -0.033 0.000 1.155 15 P CA 0.000 63.101 63.100 0.001 0.000 0.800 15 P CB 0.000 31.705 31.700 0.008 0.000 0.726 16 T N 0.276 114.764 114.554 -0.111 0.000 2.884 16 T HA 0.634 4.994 4.350 0.016 0.000 0.277 16 T C -0.279 174.301 174.700 -0.199 0.000 0.976 16 T CA -0.815 61.186 62.100 -0.165 0.000 0.956 16 T CB 1.537 70.231 68.868 -0.290 0.000 1.113 16 T HN 0.197 nan 8.240 nan 0.000 0.554 17 L N 2.396 123.510 121.223 -0.181 0.000 2.305 17 L HA 0.660 5.010 4.340 0.016 0.000 0.284 17 L C -0.605 176.136 176.870 -0.216 0.000 1.013 17 L CA -0.715 54.018 54.840 -0.179 0.000 0.819 17 L CB 1.036 43.029 42.059 -0.111 0.000 1.227 17 L HN 0.637 nan 8.230 nan 0.000 0.417 18 V N 1.488 121.250 119.914 -0.254 0.000 2.815 18 V HA 0.938 5.068 4.120 0.016 0.000 0.314 18 V C -0.861 175.150 176.094 -0.138 0.000 1.064 18 V CA -0.559 61.613 62.300 -0.214 0.000 0.952 18 V CB 1.866 33.519 31.823 -0.283 0.000 1.020 18 V HN 0.848 nan 8.190 nan 0.000 0.439 19 D N 0.459 120.814 120.400 -0.075 0.000 2.687 19 D HA 0.367 5.017 4.640 0.016 0.000 0.264 19 D C 0.542 176.845 176.300 0.004 0.000 1.091 19 D CA -0.566 53.411 54.000 -0.038 0.000 1.123 19 D CB 1.248 42.030 40.800 -0.030 0.000 1.407 19 D HN 0.527 nan 8.370 nan 0.000 0.591 20 E N -0.836 119.375 120.200 0.019 0.000 2.265 20 E HA -0.100 4.260 4.350 0.016 0.000 0.196 20 E C 1.674 178.296 176.600 0.036 0.000 0.996 20 E CA 1.187 57.610 56.400 0.038 0.000 0.832 20 E CB -0.130 29.588 29.700 0.030 0.000 0.756 20 E HN 0.507 nan 8.360 nan 0.000 0.491 21 A N 0.600 123.435 122.820 0.026 0.000 1.970 21 A HA -0.087 4.243 4.320 0.016 0.000 0.216 21 A C 2.279 179.889 177.584 0.043 0.000 1.170 21 A CA 1.570 53.625 52.037 0.030 0.000 0.645 21 A CB -0.229 18.783 19.000 0.019 0.000 0.816 21 A HN 0.333 nan 8.150 nan 0.000 0.447 22 T N -4.640 109.939 114.554 0.042 0.000 2.985 22 T HA 0.130 4.489 4.350 0.016 0.000 0.254 22 T C 1.520 176.283 174.700 0.104 0.000 1.021 22 T CA 0.770 62.907 62.100 0.062 0.000 0.957 22 T CB 0.056 68.943 68.868 0.031 0.000 1.047 22 T HN 0.083 nan 8.240 nan 0.000 0.511 23 V N 2.179 122.151 119.914 0.097 0.000 2.427 23 V HA -0.129 4.001 4.120 0.016 0.000 0.248 23 V C 2.068 178.292 176.094 0.217 0.000 1.051 23 V CA 2.330 64.725 62.300 0.158 0.000 1.048 23 V CB -0.590 31.326 31.823 0.156 0.000 0.666 23 V HN 0.389 nan 8.190 nan 0.000 0.456 24 D N 0.348 120.845 120.400 0.162 0.000 2.106 24 D HA -0.183 4.467 4.640 0.016 0.000 0.191 24 D C 1.900 178.268 176.300 0.113 0.000 0.997 24 D CA 1.953 56.033 54.000 0.132 0.000 0.834 24 D CB -0.459 40.394 40.800 0.088 0.000 0.956 24 D HN 0.511 nan 8.370 nan 0.000 0.448 25 D N -0.333 120.152 120.400 0.142 0.000 2.178 25 D HA -0.121 4.528 4.640 0.016 0.000 0.202 25 D C 1.892 178.301 176.300 0.181 0.000 0.974 25 D CA 0.199 54.310 54.000 0.184 0.000 0.841 25 D CB -0.494 40.436 40.800 0.217 0.000 0.953 25 D HN 0.168 nan 8.370 nan 0.000 0.478 26 F N 1.615 121.605 119.950 0.066 0.000 2.091 26 F HA -0.189 4.349 4.527 0.017 0.000 0.299 26 F C 2.137 177.950 175.800 0.022 0.000 1.103 26 F CA 1.320 59.347 58.000 0.045 0.000 1.228 26 F CB -0.244 38.768 39.000 0.020 0.000 0.984 26 F HN -0.132 nan 8.300 nan 0.000 0.477 27 I N -0.176 120.405 120.570 0.018 0.000 2.193 27 I HA -0.231 3.949 4.170 0.016 0.000 0.240 27 I C 2.671 178.689 176.117 -0.166 0.000 1.084 27 I CA 1.124 62.377 61.300 -0.079 0.000 1.365 27 I CB -1.023 37.016 38.000 0.066 0.000 1.064 27 I HN 0.199 nan 8.210 nan 0.000 0.410 28 A N 0.019 122.729 122.820 -0.182 0.000 1.933 28 A HA -0.188 4.142 4.320 0.016 0.000 0.218 28 A C 1.759 179.046 177.584 -0.495 0.000 1.175 28 A CA 1.459 53.281 52.037 -0.358 0.000 0.628 28 A CB -0.652 18.064 19.000 -0.472 0.000 0.814 28 A HN 0.492 nan 8.150 nan 0.000 0.444 29 H N -0.419 118.598 119.070 -0.089 0.000 2.487 29 H HA 0.164 4.727 4.556 0.011 0.000 0.290 29 H C 1.839 177.070 175.328 -0.162 0.000 1.081 29 H CA 0.677 56.666 56.048 -0.098 0.000 1.116 29 H CB -0.017 29.707 29.762 -0.063 0.000 1.560 29 H HN 0.669 nan 8.280 nan 0.000 0.548 30 S N -0.049 115.540 115.700 -0.186 0.000 2.406 30 S HA -0.034 4.446 4.470 0.016 0.000 0.228 30 S C 2.047 176.568 174.600 -0.131 0.000 1.020 30 S CA 0.727 58.773 58.200 -0.257 0.000 0.965 30 S CB -0.313 62.653 63.200 -0.391 0.000 0.798 30 S HN 0.518 nan 8.310 nan 0.000 0.488 31 G N 1.199 109.945 108.800 -0.090 0.000 2.187 31 G HA2 -0.272 3.698 3.960 0.016 0.000 0.261 31 G HA3 -0.272 3.698 3.960 0.016 0.000 0.261 31 G C -0.044 174.822 174.900 -0.056 0.000 1.000 31 G CA 0.833 45.900 45.100 -0.055 0.000 0.718 31 G HN 0.658 nan 8.290 nan 0.000 0.519 32 K N -1.055 119.298 120.400 -0.078 0.000 2.495 32 K HA 0.576 4.906 4.320 0.016 0.000 0.268 32 K C -0.276 176.282 176.600 -0.070 0.000 1.008 32 K CA -1.313 54.937 56.287 -0.062 0.000 0.882 32 K CB 1.399 33.865 32.500 -0.057 0.000 1.443 32 K HN -0.045 nan 8.250 nan 0.000 0.447 33 I N 2.238 122.774 120.570 -0.057 0.000 2.556 33 I HA 0.079 4.259 4.170 0.016 0.000 0.284 33 I C 0.154 176.240 176.117 -0.051 0.000 1.114 33 I CA -0.205 61.060 61.300 -0.059 0.000 1.418 33 I CB 0.712 38.670 38.000 -0.070 0.000 1.394 33 I HN 0.238 nan 8.210 nan 0.000 0.552 34 V N 7.421 127.307 119.914 -0.046 0.000 2.439 34 V HA 0.295 4.425 4.120 0.016 0.000 0.282 34 V C 0.169 176.253 176.094 -0.017 0.000 1.039 34 V CA -0.693 61.603 62.300 -0.008 0.000 0.913 34 V CB 1.857 33.686 31.823 0.009 0.000 0.983 34 V HN 0.407 nan 8.190 nan 0.000 0.460 35 V N 6.721 126.645 119.914 0.018 0.000 2.328 35 V HA 0.395 4.525 4.120 0.016 0.000 0.278 35 V C -0.080 176.022 176.094 0.014 0.000 1.021 35 V CA -0.389 61.914 62.300 0.006 0.000 0.838 35 V CB 1.171 32.999 31.823 0.007 0.000 0.999 35 V HN 0.607 nan 8.190 nan 0.000 0.447 36 L N 5.507 126.718 121.223 -0.021 0.000 2.275 36 L HA 0.487 4.837 4.340 0.016 0.000 0.288 36 L C -0.496 176.395 176.870 0.034 0.000 1.046 36 L CA -0.354 54.433 54.840 -0.088 0.000 0.805 36 L CB 1.145 43.071 42.059 -0.223 0.000 1.193 36 L HN 0.543 nan 8.230 nan 0.000 0.426 37 F N 4.705 124.521 119.950 -0.223 0.000 2.371 37 F HA 0.438 4.975 4.527 0.016 0.000 0.363 37 F C -0.803 174.821 175.800 -0.292 0.000 1.122 37 F CA -1.355 56.561 58.000 -0.141 0.000 1.129 37 F CB 0.385 39.320 39.000 -0.108 0.000 1.173 37 F HN 0.117 nan 8.300 nan 0.000 0.489 38 F N 7.220 127.055 119.950 -0.192 0.000 2.371 38 F HA 0.416 4.952 4.527 0.016 0.000 0.363 38 F C 1.261 176.693 175.800 -0.614 0.000 1.122 38 F CA -0.357 57.413 58.000 -0.383 0.000 1.129 38 F CB 1.095 39.983 39.000 -0.186 0.000 1.173 38 F HN 0.583 nan 8.300 nan 0.000 0.489 39 R N 2.537 122.584 120.500 -0.754 0.000 2.033 39 R HA 0.497 4.846 4.340 0.016 0.000 0.219 39 R C 0.535 176.661 176.300 -0.290 0.000 1.223 39 R CA 0.993 56.684 56.100 -0.682 0.000 0.971 39 R CB -0.190 29.670 30.300 -0.733 0.000 0.855 39 R HN 0.853 nan 8.270 nan 0.000 0.452 40 G N 0.998 109.678 108.800 -0.200 0.000 2.619 40 G HA2 -0.226 3.744 3.960 0.016 0.000 0.686 40 G HA3 -0.226 3.744 3.960 0.016 0.000 0.686 40 G C -1.397 173.601 174.900 0.163 0.000 1.256 40 G CA -0.200 44.878 45.100 -0.037 0.000 0.826 40 G HN 0.599 nan 8.290 nan 0.000 0.619 41 D N 0.154 120.730 120.400 0.293 0.000 2.472 41 D HA 0.498 5.148 4.640 0.016 0.000 0.237 41 D C 1.569 177.977 176.300 0.181 0.000 1.141 41 D CA 1.205 55.318 54.000 0.188 0.000 0.875 41 D CB 0.984 41.869 40.800 0.143 0.000 1.192 41 D HN 1.170 nan 8.370 nan 0.000 0.450 42 A N 2.920 125.798 122.820 0.097 0.000 2.015 42 A HA -0.078 4.252 4.320 0.016 0.000 0.219 42 A C 2.055 179.662 177.584 0.039 0.000 1.163 42 A CA 1.219 53.302 52.037 0.078 0.000 0.646 42 A CB -0.322 18.709 19.000 0.052 0.000 0.806 42 A HN 0.505 nan 8.150 nan 0.000 0.448 43 V N -0.396 119.521 119.914 0.005 0.000 2.407 43 V HA -0.158 3.972 4.120 0.016 0.000 0.245 43 V C 2.521 178.547 176.094 -0.114 0.000 1.041 43 V CA 1.909 64.186 62.300 -0.039 0.000 1.040 43 V CB -0.754 31.047 31.823 -0.037 0.000 0.671 43 V HN 0.498 nan 8.190 nan 0.000 0.455 44 R N -0.646 119.732 120.500 -0.203 0.000 2.093 44 R HA 0.053 4.402 4.340 0.016 0.000 0.224 44 R C 0.377 176.228 176.300 -0.747 0.000 1.101 44 R CA 1.142 56.917 56.100 -0.541 0.000 0.979 44 R CB -0.008 29.816 30.300 -0.794 0.000 0.877 44 R HN 0.474 nan 8.270 nan 0.000 0.441 45 F N 0.328 120.290 119.950 0.021 0.000 2.577 45 F HA 0.310 4.847 4.527 0.017 0.000 0.342 45 F C -1.789 174.035 175.800 0.040 0.000 1.479 45 F CA -2.360 55.659 58.000 0.032 0.000 1.110 45 F CB 1.394 40.415 39.000 0.035 0.000 1.306 45 F HN -0.143 nan 8.300 nan 0.000 0.554 46 P HA -0.208 nan 4.420 nan 0.000 0.220 46 P C 1.360 178.731 177.300 0.118 0.000 1.148 46 P CA 1.462 64.623 63.100 0.102 0.000 0.803 46 P CB 0.251 31.982 31.700 0.052 0.000 0.782 47 E N 0.837 121.115 120.200 0.131 0.000 2.409 47 E HA -0.108 4.252 4.350 0.016 0.000 0.198 47 E C 1.779 178.466 176.600 0.146 0.000 1.024 47 E CA 1.098 57.569 56.400 0.119 0.000 0.861 47 E CB -1.069 28.697 29.700 0.110 0.000 0.788 47 E HN 0.151 nan 8.360 nan 0.000 0.521 48 A N 1.816 124.755 122.820 0.199 0.000 1.978 48 A HA -0.000 4.330 4.320 0.016 0.000 0.220 48 A C 2.508 180.254 177.584 0.269 0.000 1.170 48 A CA 1.964 54.154 52.037 0.255 0.000 0.636 48 A CB -0.680 18.462 19.000 0.237 0.000 0.810 48 A HN 0.428 nan 8.150 nan 0.000 0.448 49 A N 0.062 122.993 122.820 0.185 0.000 1.972 49 A HA -0.187 4.143 4.320 0.016 0.000 0.219 49 A C 1.696 179.326 177.584 0.076 0.000 1.169 49 A CA 1.793 53.913 52.037 0.138 0.000 0.635 49 A CB -0.480 18.578 19.000 0.097 0.000 0.810 49 A HN 0.492 nan 8.150 nan 0.000 0.446 50 D N -0.450 119.989 120.400 0.066 0.000 2.144 50 D HA -0.117 4.533 4.640 0.016 0.000 0.200 50 D C 1.802 178.092 176.300 -0.018 0.000 0.978 50 D CA 1.140 55.155 54.000 0.026 0.000 0.833 50 D CB -0.327 40.493 40.800 0.034 0.000 0.961 50 D HN 0.391 nan 8.370 nan 0.000 0.470 51 L N 1.103 122.314 121.223 -0.021 0.000 2.093 51 L HA 0.029 4.379 4.340 0.016 0.000 0.208 51 L C 2.116 178.762 176.870 -0.373 0.000 1.085 51 L CA 1.441 56.193 54.840 -0.146 0.000 0.755 51 L CB -0.911 41.102 42.059 -0.076 0.000 0.904 51 L HN -0.055 nan 8.230 nan 0.000 0.435 52 A N -0.492 122.125 122.820 -0.339 0.000 1.908 52 A HA -0.189 4.141 4.320 0.016 0.000 0.218 52 A C 2.326 179.800 177.584 -0.184 0.000 1.181 52 A CA 2.596 54.423 52.037 -0.350 0.000 0.627 52 A CB -1.368 17.662 19.000 0.050 0.000 0.818 52 A HN 0.527 nan 8.150 nan 0.000 0.445 53 V N -1.059 118.797 119.914 -0.097 0.000 2.427 53 V HA -0.144 3.986 4.120 0.016 0.000 0.248 53 V C 2.288 178.337 176.094 -0.075 0.000 1.051 53 V CA 1.964 64.228 62.300 -0.060 0.000 1.048 53 V CB -1.372 30.436 31.823 -0.026 0.000 0.666 53 V HN 0.692 nan 8.190 nan 0.000 0.456 54 V N -2.071 117.786 119.914 -0.095 0.000 3.129 54 V HA 0.040 4.170 4.120 0.016 0.000 0.259 54 V C 2.378 178.413 176.094 -0.098 0.000 1.116 54 V CA 1.481 63.733 62.300 -0.080 0.000 1.127 54 V CB -0.412 31.376 31.823 -0.060 0.000 0.742 54 V HN 0.476 nan 8.190 nan 0.000 0.474 55 L N 2.013 123.135 121.223 -0.168 0.000 2.017 55 L HA 0.071 4.421 4.340 0.016 0.000 0.208 55 L C 0.028 176.850 176.870 -0.081 0.000 1.073 55 L CA 2.544 57.281 54.840 -0.172 0.000 0.745 55 L CB -1.794 40.073 42.059 -0.321 0.000 0.894 55 L HN 0.298 nan 8.230 nan 0.000 0.432 56 P HA -0.136 nan 4.420 nan 0.000 0.220 56 P C 1.253 178.544 177.300 -0.014 0.000 1.148 56 P CA 1.257 64.341 63.100 -0.027 0.000 0.803 56 P CB -0.096 31.589 31.700 -0.024 0.000 0.782 57 E N -0.514 119.672 120.200 -0.023 0.000 2.107 57 E HA -0.111 4.249 4.350 0.016 0.000 0.191 57 E C 1.950 178.548 176.600 -0.003 0.000 0.982 57 E CA 0.660 57.049 56.400 -0.019 0.000 0.809 57 E CB -0.762 28.922 29.700 -0.027 0.000 0.756 57 E HN 0.162 nan 8.360 nan 0.000 0.459 58 L N 1.425 122.658 121.223 0.016 0.000 2.017 58 L HA -0.155 4.195 4.340 0.016 0.000 0.208 58 L C 2.144 179.111 176.870 0.162 0.000 1.073 58 L CA 1.269 56.161 54.840 0.087 0.000 0.745 58 L CB -0.583 41.519 42.059 0.071 0.000 0.894 58 L HN 0.036 nan 8.230 nan 0.000 0.432 59 I N 0.021 120.650 120.570 0.098 0.000 2.208 59 I HA -0.336 3.844 4.170 0.016 0.000 0.245 59 I C 2.380 178.568 176.117 0.117 0.000 1.097 59 I CA 1.463 62.831 61.300 0.114 0.000 1.363 59 I CB -1.605 36.431 38.000 0.060 0.000 1.051 59 I HN 0.525 nan 8.210 nan 0.000 0.413 60 N N 1.108 119.840 118.700 0.054 0.000 2.381 60 N HA -0.098 4.652 4.740 0.016 0.000 0.182 60 N C 1.584 177.078 175.510 -0.028 0.000 1.025 60 N CA 1.069 54.128 53.050 0.016 0.000 0.888 60 N CB 0.320 38.803 38.487 -0.007 0.000 0.965 60 N HN 0.322 nan 8.380 nan 0.000 0.438 61 A N -0.388 122.389 122.820 -0.070 0.000 2.238 61 A HA 0.109 4.439 4.320 0.016 0.000 0.208 61 A C -0.074 177.139 177.584 -0.618 0.000 1.177 61 A CA 0.232 52.072 52.037 -0.328 0.000 0.804 61 A CB -0.154 18.596 19.000 -0.417 0.000 0.823 61 A HN 0.250 nan 8.150 nan 0.000 0.482 62 F N -0.183 119.761 119.950 -0.010 0.000 2.584 62 F HA 0.316 4.853 4.527 0.017 0.000 0.328 62 F C -2.702 173.093 175.800 -0.008 0.000 1.407 62 F CA -2.655 55.340 58.000 -0.008 0.000 1.145 62 F CB 0.891 39.886 39.000 -0.008 0.000 1.440 62 F HN -0.081 nan 8.300 nan 0.000 0.580 63 P HA 0.147 nan 4.420 nan 0.000 0.258 63 P C 0.970 178.308 177.300 0.063 0.000 1.187 63 P CA 1.248 64.380 63.100 0.053 0.000 0.767 63 P CB 0.503 32.213 31.700 0.017 0.000 0.770 64 G N 3.687 112.521 108.800 0.056 0.000 2.194 64 G HA2 -0.242 3.727 3.960 0.016 0.000 0.236 64 G HA3 -0.242 3.727 3.960 0.016 0.000 0.236 64 G C 1.265 176.186 174.900 0.035 0.000 0.987 64 G CA -0.353 44.769 45.100 0.037 0.000 0.635 64 G HN 0.437 nan 8.290 nan 0.000 0.520 65 R N -0.462 120.073 120.500 0.058 0.000 2.206 65 R HA 0.460 4.810 4.340 0.016 0.000 0.198 65 R C 1.055 177.356 176.300 0.003 0.000 0.986 65 R CA 0.590 56.709 56.100 0.032 0.000 1.029 65 R CB 0.017 30.346 30.300 0.049 0.000 0.966 65 R HN 0.496 nan 8.270 nan 0.000 0.487 66 L N -0.367 120.871 121.223 0.025 0.000 2.350 66 L HA 0.615 4.965 4.340 0.016 0.000 0.260 66 L C -0.946 175.940 176.870 0.027 0.000 1.015 66 L CA -1.091 53.756 54.840 0.010 0.000 0.821 66 L CB 2.807 44.879 42.059 0.022 0.000 1.370 66 L HN -0.336 nan 8.230 nan 0.000 0.416 67 V N 0.710 120.643 119.914 0.032 0.000 2.932 67 V HA 0.893 5.023 4.120 0.016 0.000 0.307 67 V C -1.175 175.002 176.094 0.138 0.000 1.147 67 V CA -0.204 62.143 62.300 0.079 0.000 0.951 67 V CB 2.141 33.995 31.823 0.051 0.000 1.031 67 V HN 0.893 nan 8.190 nan 0.000 0.426 68 A N 4.476 127.391 122.820 0.158 0.000 2.337 68 A HA 1.060 5.390 4.320 0.016 0.000 0.331 68 A C -0.306 177.333 177.584 0.091 0.000 1.137 68 A CA -0.069 52.036 52.037 0.113 0.000 0.807 68 A CB 1.797 20.822 19.000 0.041 0.000 1.250 68 A HN 2.202 nan 8.150 nan 0.000 0.468 69 A N 0.868 123.672 122.820 -0.027 0.000 2.520 69 A HA 0.667 4.996 4.320 0.016 0.000 0.298 69 A C -0.729 176.763 177.584 -0.153 0.000 1.051 69 A CA -0.435 51.457 52.037 -0.241 0.000 0.690 69 A CB 1.056 19.649 19.000 -0.679 0.000 1.281 69 A HN 0.899 nan 8.150 nan 0.000 0.402 70 E N 1.419 121.534 120.200 -0.142 0.000 2.249 70 E HA 0.509 4.869 4.350 0.016 0.000 0.280 70 E C -0.956 175.458 176.600 -0.310 0.000 1.016 70 E CA -0.500 55.811 56.400 -0.149 0.000 0.830 70 E CB 1.195 30.867 29.700 -0.046 0.000 1.081 70 E HN 0.428 nan 8.360 nan 0.000 0.395 71 V N 3.819 123.450 119.914 -0.472 0.000 2.455 71 V HA 0.241 4.370 4.120 0.016 0.000 0.273 71 V C 0.531 176.440 176.094 -0.308 0.000 1.045 71 V CA -0.318 61.700 62.300 -0.470 0.000 0.976 71 V CB 0.663 31.979 31.823 -0.846 0.000 0.993 71 V HN 0.852 nan 8.190 nan 0.000 0.475 72 A N 4.545 127.244 122.820 -0.201 0.000 2.531 72 A HA 0.447 4.776 4.320 0.016 0.000 0.236 72 A C 1.649 179.173 177.584 -0.099 0.000 1.062 72 A CA 0.474 52.434 52.037 -0.128 0.000 0.760 72 A CB 0.166 19.114 19.000 -0.087 0.000 0.995 72 A HN 1.338 nan 8.150 nan 0.000 0.501 73 A N 1.507 124.282 122.820 -0.074 0.000 1.908 73 A HA -0.156 4.173 4.320 0.016 0.000 0.218 73 A C 1.825 179.400 177.584 -0.013 0.000 1.181 73 A CA 1.817 53.828 52.037 -0.043 0.000 0.627 73 A CB -0.481 18.503 19.000 -0.027 0.000 0.818 73 A HN 0.901 nan 8.150 nan 0.000 0.445 74 E N 0.324 120.516 120.200 -0.013 0.000 2.268 74 E HA -0.004 4.356 4.350 0.016 0.000 0.195 74 E C 1.704 178.311 176.600 0.011 0.000 0.995 74 E CA 1.079 57.480 56.400 0.001 0.000 0.836 74 E CB -0.647 29.052 29.700 -0.001 0.000 0.763 74 E HN 0.561 nan 8.360 nan 0.000 0.491 75 A N 1.292 124.115 122.820 0.005 0.000 2.178 75 A HA -0.032 4.298 4.320 0.016 0.000 0.211 75 A C 1.921 179.556 177.584 0.085 0.000 1.157 75 A CA 0.402 52.456 52.037 0.028 0.000 0.780 75 A CB -0.220 18.779 19.000 -0.001 0.000 0.828 75 A HN 0.185 nan 8.150 nan 0.000 0.476 76 E N -0.069 120.184 120.200 0.088 0.000 2.049 76 E HA -0.261 4.099 4.350 0.016 0.000 0.198 76 E C 2.203 178.908 176.600 0.175 0.000 1.007 76 E CA 1.573 58.090 56.400 0.196 0.000 0.809 76 E CB -0.162 29.618 29.700 0.133 0.000 0.749 76 E HN 0.614 nan 8.360 nan 0.000 0.450 77 R N 0.220 120.773 120.500 0.088 0.000 2.070 77 R HA -0.125 4.224 4.340 0.016 0.000 0.233 77 R C 2.419 178.747 176.300 0.047 0.000 1.137 77 R CA 1.779 57.909 56.100 0.049 0.000 0.945 77 R CB -0.530 29.788 30.300 0.030 0.000 0.845 77 R HN 0.236 nan 8.270 nan 0.000 0.430 78 G N 0.740 109.573 108.800 0.055 0.000 2.408 78 G HA2 -0.064 3.905 3.960 0.016 0.000 0.217 78 G HA3 -0.064 3.905 3.960 0.016 0.000 0.217 78 G C 0.753 175.687 174.900 0.057 0.000 1.150 78 G CA 0.366 45.487 45.100 0.035 0.000 0.776 78 G HN 0.128 nan 8.290 nan 0.000 0.542 82 R N -0.757 119.654 120.500 -0.148 0.000 2.081 82 R HA -0.015 4.335 4.340 0.016 0.000 0.235 82 R C 1.071 177.161 176.300 -0.351 0.000 1.131 82 R CA 2.314 58.217 56.100 -0.328 0.000 0.960 82 R CB -0.299 29.653 30.300 -0.580 0.000 0.856 82 R HN 0.428 nan 8.270 nan 0.000 0.436 83 F N -0.386 119.571 119.950 0.011 0.000 2.727 83 F HA 0.346 4.882 4.527 0.015 0.000 0.302 83 F C 1.251 177.028 175.800 -0.038 0.000 1.097 83 F CA 0.612 58.620 58.000 0.014 0.000 1.330 83 F CB 0.892 39.945 39.000 0.088 0.000 1.084 83 F HN 0.331 nan 8.300 nan 0.000 0.578 84 G N 1.041 109.869 108.800 0.047 0.000 2.171 84 G HA2 -0.202 3.768 3.960 0.016 0.000 0.238 84 G HA3 -0.202 3.768 3.960 0.016 0.000 0.238 84 G C -0.344 174.521 174.900 -0.059 0.000 1.039 84 G CA -0.024 45.071 45.100 -0.007 0.000 0.759 84 G HN 0.125 nan 8.290 nan 0.000 0.501 85 V N 0.095 119.921 119.914 -0.146 0.000 2.407 85 V HA 0.666 4.796 4.120 0.016 0.000 0.278 85 V C 1.290 177.254 176.094 -0.216 0.000 1.037 85 V CA 0.359 62.502 62.300 -0.262 0.000 0.900 85 V CB 1.188 32.627 31.823 -0.640 0.000 0.983 85 V HN 0.767 nan 8.190 nan 0.000 0.459 86 A N 4.946 127.675 122.820 -0.151 0.000 1.911 86 A HA 0.428 4.758 4.320 0.016 0.000 0.212 86 A C 0.818 178.339 177.584 -0.104 0.000 1.189 86 A CA 1.264 53.240 52.037 -0.101 0.000 0.639 86 A CB 0.220 19.184 19.000 -0.060 0.000 0.839 86 A HN 1.172 nan 8.150 nan 0.000 0.449 87 V N -4.849 114.990 119.914 -0.125 0.000 3.181 87 V HA 0.692 4.821 4.120 0.016 0.000 0.308 87 V C -0.811 175.165 176.094 -0.196 0.000 1.214 87 V CA -1.448 60.783 62.300 -0.115 0.000 1.053 87 V CB 1.157 32.956 31.823 -0.041 0.000 1.069 87 V HN 0.235 nan 8.190 nan 0.000 0.441 88 C N 2.135 121.243 119.300 -0.320 0.000 2.529 88 C HA 0.814 5.284 4.460 0.016 0.000 0.329 88 C C -2.361 172.301 174.990 -0.546 0.000 1.194 88 C CA -0.823 57.907 59.018 -0.480 0.000 1.779 88 C CB 1.374 28.674 27.740 -0.733 0.000 2.322 88 C HN 0.932 nan 8.230 nan 0.000 0.500 89 P HA 0.399 nan 4.420 nan 0.000 0.274 89 P C -0.740 176.576 177.300 0.027 0.000 1.231 89 P CA 0.205 63.257 63.100 -0.080 0.000 0.790 89 P CB 0.801 32.569 31.700 0.114 0.000 0.951 90 S N 0.349 116.126 115.700 0.128 0.000 2.579 90 S HA 0.528 5.008 4.470 0.016 0.000 0.272 90 S C -0.752 174.022 174.600 0.291 0.000 1.141 90 S CA -0.677 57.605 58.200 0.137 0.000 0.843 90 S CB 0.986 64.190 63.200 0.006 0.000 1.122 90 S HN 0.257 nan 8.310 nan 0.000 0.468 91 L N 1.971 123.313 121.223 0.198 0.000 2.282 91 L HA 0.752 5.101 4.340 0.016 0.000 0.288 91 L C -0.026 176.930 176.870 0.143 0.000 1.033 91 L CA -0.736 54.221 54.840 0.196 0.000 0.807 91 L CB 1.313 43.431 42.059 0.098 0.000 1.209 91 L HN 0.730 nan 8.230 nan 0.000 0.423 92 A N 4.011 126.941 122.820 0.183 0.000 2.271 92 A HA 0.657 4.986 4.320 0.016 0.000 0.317 92 A C -0.422 177.167 177.584 0.008 0.000 1.245 92 A CA -0.470 51.621 52.037 0.091 0.000 0.857 92 A CB 1.039 20.125 19.000 0.144 0.000 1.175 92 A HN 0.431 nan 8.150 nan 0.000 0.512 93 V N 3.782 123.689 119.914 -0.012 0.000 2.364 93 V HA 0.398 4.528 4.120 0.016 0.000 0.272 93 V C -0.204 175.864 176.094 -0.044 0.000 1.036 93 V CA -0.303 61.974 62.300 -0.040 0.000 0.880 93 V CB 1.013 32.807 31.823 -0.049 0.000 0.991 93 V HN 0.597 nan 8.190 nan 0.000 0.460 94 V N 4.984 124.857 119.914 -0.067 0.000 2.531 94 V HA 0.406 4.536 4.120 0.016 0.000 0.301 94 V C -0.179 175.897 176.094 -0.030 0.000 1.034 94 V CA -0.639 61.631 62.300 -0.049 0.000 0.865 94 V CB 1.807 33.543 31.823 -0.145 0.000 0.995 94 V HN 0.923 nan 8.190 nan 0.000 0.424 95 Q N 5.504 125.302 119.800 -0.004 0.000 2.296 95 Q HA 0.419 4.769 4.340 0.016 0.000 0.257 95 Q C -2.388 173.611 176.000 -0.001 0.000 0.942 95 Q CA -1.592 54.203 55.803 -0.012 0.000 0.939 95 Q CB 1.634 30.366 28.738 -0.010 0.000 1.198 95 Q HN 0.513 nan 8.270 nan 0.000 0.429 96 P HA -0.070 nan 4.420 nan 0.000 0.270 96 P C -0.973 176.311 177.300 -0.026 0.000 1.223 96 P CA -0.072 63.009 63.100 -0.031 0.000 0.785 96 P CB 0.391 32.046 31.700 -0.075 0.000 0.923 97 E N 1.521 121.703 120.200 -0.030 0.000 2.404 97 E HA 0.157 4.517 4.350 0.016 0.000 0.261 97 E C -0.219 176.360 176.600 -0.035 0.000 1.074 97 E CA -0.484 55.901 56.400 -0.026 0.000 0.917 97 E CB 0.901 30.585 29.700 -0.026 0.000 0.965 97 E HN 0.320 nan 8.360 nan 0.000 0.433 98 R N 1.398 121.885 120.500 -0.021 0.000 2.548 98 R HA 0.191 4.541 4.340 0.016 0.000 0.280 98 R C -1.359 174.936 176.300 -0.008 0.000 1.061 98 R CA -0.546 55.544 56.100 -0.017 0.000 0.915 98 R CB 2.200 32.491 30.300 -0.015 0.000 1.210 98 R HN 0.649 nan 8.270 nan 0.000 0.442 99 T N 5.773 120.326 114.554 -0.003 0.000 2.727 99 T HA 0.175 4.535 4.350 0.016 0.000 0.295 99 T C 1.547 176.248 174.700 0.003 0.000 0.915 99 T CA -0.160 61.942 62.100 0.003 0.000 1.066 99 T CB 0.537 69.411 68.868 0.010 0.000 0.891 99 T HN 0.490 nan 8.240 nan 0.000 0.516 100 L N 2.439 123.663 121.223 0.002 0.000 2.217 100 L HA 0.276 4.626 4.340 0.016 0.000 0.211 100 L C 1.433 178.304 176.870 0.002 0.000 1.107 100 L CA 0.264 55.105 54.840 0.000 0.000 0.783 100 L CB -0.216 41.842 42.059 -0.001 0.000 0.919 100 L HN 0.784 nan 8.230 nan 0.000 0.442 101 G N -1.252 107.552 108.800 0.006 0.000 2.355 101 G HA2 0.428 4.398 3.960 0.016 0.000 0.296 101 G HA3 0.428 4.398 3.960 0.016 0.000 0.296 101 G C -1.978 172.932 174.900 0.016 0.000 1.507 101 G CA -0.567 44.537 45.100 0.008 0.000 0.823 101 G HN -0.309 nan 8.290 nan 0.000 0.569 102 V N 0.935 120.859 119.914 0.017 0.000 2.531 102 V HA 0.509 4.639 4.120 0.016 0.000 0.301 102 V C -0.144 175.968 176.094 0.031 0.000 1.034 102 V CA -0.573 61.744 62.300 0.027 0.000 0.865 102 V CB 1.678 33.515 31.823 0.023 0.000 0.995 102 V HN 0.661 nan 8.190 nan 0.000 0.424 103 I N 4.530 125.134 120.570 0.057 0.000 2.347 103 I HA 0.623 4.803 4.170 0.016 0.000 0.283 103 I C 0.567 176.735 176.117 0.085 0.000 1.058 103 I CA -0.173 61.166 61.300 0.065 0.000 1.202 103 I CB 1.128 39.207 38.000 0.131 0.000 1.386 103 I HN 0.689 nan 8.210 nan 0.000 0.475 104 A N 6.387 129.232 122.820 0.041 0.000 2.303 104 A HA 0.749 5.079 4.320 0.016 0.000 0.317 104 A C 0.014 177.622 177.584 0.041 0.000 1.149 104 A CA -0.360 51.703 52.037 0.045 0.000 0.822 104 A CB 0.764 19.780 19.000 0.026 0.000 1.131 104 A HN 0.742 nan 8.150 nan 0.000 0.493 105 K N -1.464 118.970 120.400 0.055 0.000 1.154 105 K HA -0.210 4.119 4.320 0.016 0.000 0.809 105 K C -0.729 175.924 176.600 0.087 0.000 2.382 105 K CA 0.382 56.701 56.287 0.054 0.000 1.525 105 K CB -0.563 31.952 32.500 0.025 0.000 2.768 105 K HN 0.740 nan 8.250 nan 0.000 0.182 106 I N 2.331 122.952 120.570 0.086 0.000 2.352 106 I HA 0.068 4.248 4.170 0.016 0.000 0.290 106 I C 0.136 176.300 176.117 0.078 0.000 1.036 106 I CA 0.619 62.002 61.300 0.138 0.000 1.336 106 I CB 0.606 38.674 38.000 0.113 0.000 1.407 106 I HN 0.344 nan 8.210 nan 0.000 0.497 107 Q N 4.364 124.201 119.800 0.063 0.000 2.378 107 Q HA 0.421 4.771 4.340 0.016 0.000 0.276 107 Q C -1.023 174.974 176.000 -0.005 0.000 1.083 107 Q CA -0.981 54.718 55.803 -0.173 0.000 0.856 107 Q CB 1.532 29.893 28.738 -0.629 0.000 1.383 107 Q HN 0.710 nan 8.270 nan 0.000 0.458 108 D N -1.174 119.208 120.400 -0.031 0.000 2.354 108 D HA -0.051 4.599 4.640 0.016 0.000 0.247 108 D C 0.460 176.906 176.300 0.244 0.000 1.138 108 D CA -0.624 53.456 54.000 0.133 0.000 0.958 108 D CB 0.777 41.635 40.800 0.096 0.000 1.144 108 D HN 0.660 nan 8.370 nan 0.000 0.458 109 W N 1.166 122.559 121.300 0.155 0.000 2.318 109 W HA -0.328 4.340 4.660 0.014 0.000 0.313 109 W C 1.783 178.382 176.519 0.132 0.000 1.221 109 W CA 2.184 59.644 57.345 0.192 0.000 1.266 109 W CB -0.357 29.165 29.460 0.103 0.000 1.150 109 W HN 0.567 nan 8.180 nan 0.000 0.496 110 S N 0.445 116.187 115.700 0.070 0.000 2.370 110 S HA -0.217 4.262 4.470 0.016 0.000 0.226 110 S C 1.845 176.359 174.600 -0.144 0.000 1.033 110 S CA 1.738 59.878 58.200 -0.100 0.000 1.011 110 S CB -0.952 62.254 63.200 0.009 0.000 0.852 110 S HN 0.229 nan 8.310 nan 0.000 0.457 111 S N 1.091 116.718 115.700 -0.122 0.000 2.356 111 S HA -0.031 4.449 4.470 0.016 0.000 0.223 111 S C 1.646 176.107 174.600 -0.232 0.000 1.032 111 S CA 1.415 59.501 58.200 -0.191 0.000 1.005 111 S CB -0.680 62.364 63.200 -0.261 0.000 0.867 111 S HN 0.615 nan 8.310 nan 0.000 0.449 112 Y N 1.895 122.118 120.300 -0.129 0.000 2.128 112 Y HA -0.075 4.480 4.550 0.009 0.000 0.284 112 Y C 2.195 177.947 175.900 -0.246 0.000 1.154 112 Y CA 0.784 58.789 58.100 -0.158 0.000 1.149 112 Y CB -0.737 37.642 38.460 -0.135 0.000 0.976 112 Y HN 0.158 nan 8.280 nan 0.000 0.505 113 L N -1.089 119.983 121.223 -0.253 0.000 2.046 113 L HA -0.237 4.113 4.340 0.016 0.000 0.208 113 L C 2.664 179.428 176.870 -0.176 0.000 1.077 113 L CA 1.137 55.785 54.840 -0.319 0.000 0.747 113 L CB -0.938 40.814 42.059 -0.513 0.000 0.896 113 L HN 0.219 nan 8.230 nan 0.000 0.432 114 A N -0.407 122.323 122.820 -0.150 0.000 1.902 114 A HA -0.237 4.092 4.320 0.016 0.000 0.217 114 A C 2.239 179.777 177.584 -0.076 0.000 1.181 114 A CA 1.552 53.529 52.037 -0.100 0.000 0.623 114 A CB -0.428 18.518 19.000 -0.090 0.000 0.818 114 A HN 0.476 nan 8.150 nan 0.000 0.443 115 Q N -0.588 119.167 119.800 -0.075 0.000 2.046 115 Q HA -0.051 4.299 4.340 0.016 0.000 0.200 115 Q C 2.093 178.075 176.000 -0.030 0.000 0.975 115 Q CA 1.434 57.208 55.803 -0.049 0.000 0.836 115 Q CB -0.294 28.413 28.738 -0.050 0.000 0.896 115 Q HN 0.725 nan 8.270 nan 0.000 0.428 116 I N 0.572 121.127 120.570 -0.025 0.000 2.179 116 I HA -0.222 3.958 4.170 0.016 0.000 0.242 116 I C 2.380 178.477 176.117 -0.034 0.000 1.088 116 I CA 1.215 62.502 61.300 -0.022 0.000 1.357 116 I CB -0.737 37.247 38.000 -0.027 0.000 1.051 116 I HN 0.299 nan 8.210 nan 0.000 0.409 117 G N 0.772 109.541 108.800 -0.051 0.000 2.469 117 G HA2 -0.162 3.807 3.960 0.016 0.000 0.219 117 G HA3 -0.162 3.807 3.960 0.016 0.000 0.219 117 G C 1.046 175.927 174.900 -0.033 0.000 1.150 117 G CA 0.728 45.800 45.100 -0.045 0.000 0.763 117 G HN 0.507 nan 8.290 nan 0.000 0.561 121 A N 0.549 123.361 122.820 -0.014 0.000 1.902 121 A HA -0.224 4.105 4.320 0.016 0.000 0.217 121 A C 1.884 179.462 177.584 -0.010 0.000 1.181 121 A CA 2.377 54.407 52.037 -0.012 0.000 0.623 121 A CB -0.285 18.707 19.000 -0.014 0.000 0.818 121 A HN 0.411 nan 8.150 nan 0.000 0.443 122 E N -0.213 119.981 120.200 -0.010 0.000 2.106 122 E HA -0.099 4.261 4.350 0.016 0.000 0.192 122 E C 1.857 178.452 176.600 -0.008 0.000 0.984 122 E CA 1.265 57.659 56.400 -0.009 0.000 0.806 122 E CB -0.375 29.320 29.700 -0.009 0.000 0.750 122 E HN 0.244 nan 8.360 nan 0.000 0.458 123 V N 1.328 121.238 119.914 -0.008 0.000 2.287 123 V HA -0.268 3.862 4.120 0.016 0.000 0.248 123 V C 1.509 177.599 176.094 -0.006 0.000 1.053 123 V CA 2.292 64.587 62.300 -0.007 0.000 1.027 123 V CB -0.470 31.349 31.823 -0.006 0.000 0.646 123 V HN 0.292 nan 8.190 nan 0.000 0.447 124 D N -0.884 119.513 120.400 -0.007 0.000 2.249 124 D HA -0.003 4.647 4.640 0.016 0.000 0.205 124 D C 1.175 177.472 176.300 -0.005 0.000 0.962 124 D CA 0.765 54.761 54.000 -0.006 0.000 0.860 124 D CB 0.057 40.854 40.800 -0.006 0.000 0.955 124 D HN 0.483 nan 8.370 nan 0.000 0.505 125 Q N 0.906 120.703 119.800 -0.006 0.000 3.244 125 Q HA 0.238 4.588 4.340 0.016 0.000 0.249 125 Q C -2.456 173.541 176.000 -0.005 0.000 0.951 125 Q CA -1.236 54.564 55.803 -0.005 0.000 0.740 125 Q CB 2.523 31.258 28.738 -0.005 0.000 1.334 125 Q HN 0.149 nan 8.270 nan 0.000 0.448 126 P HA 0.000 nan 4.420 nan 0.000 0.216 126 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 126 P CB 0.000 31.697 31.700 -0.005 0.000 0.726