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 2vjv_1_A DATA FIRST_RESID 6 DATA SEQUENCE LYKSNHNVVY SCKYHIVWCP KYRRKVLVGA VEMRLKEIIQ EVAKELRVEI DATA SEQUENCE IEMQTDKDHI HILADIDPSF GVMKFIKTAK GRSSRILRQE FNHLKTKLPT DATA SEQUENCE LWTNSCFIST VGGAPLNVVK QYIEN 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.588 176.870 -0.470 0.000 1.165 6 L CA 0.000 54.691 54.840 -0.248 0.000 0.813 6 L CB 0.000 41.960 42.059 -0.165 0.000 0.961 7 Y N 2.136 122.327 120.300 -0.181 0.000 2.323 7 Y HA 0.507 5.057 4.550 0.000 0.000 0.331 7 Y C 0.610 176.307 175.900 -0.337 0.000 1.092 7 Y CA -0.009 57.910 58.100 -0.302 0.000 1.150 7 Y CB 1.280 39.534 38.460 -0.342 0.000 1.200 7 Y HN -0.048 nan 8.280 nan 0.000 0.472 8 K N 1.061 121.187 120.400 -0.456 0.000 2.303 8 K HA 0.824 5.144 4.320 0.001 0.000 0.233 8 K C -0.927 175.380 176.600 -0.487 0.000 1.046 8 K CA -1.067 54.941 56.287 -0.463 0.000 0.895 8 K CB 1.879 34.053 32.500 -0.542 0.000 1.220 8 K HN 0.666 nan 8.250 nan 0.000 0.470 9 S N -0.063 115.510 115.700 -0.212 0.000 2.550 9 S HA 0.397 4.868 4.470 0.001 0.000 0.270 9 S C -1.010 173.638 174.600 0.081 0.000 1.145 9 S CA -1.119 57.075 58.200 -0.010 0.000 0.852 9 S CB 1.181 64.374 63.200 -0.012 0.000 1.119 9 S HN 0.755 nan 8.310 nan 0.000 0.465 10 N N -0.133 118.649 118.700 0.136 0.000 2.823 10 N HA 0.403 5.143 4.740 0.001 0.000 0.324 10 N C 0.667 176.148 175.510 -0.047 0.000 1.336 10 N CA -0.722 52.327 53.050 -0.001 0.000 0.861 10 N CB -0.533 37.975 38.487 0.036 0.000 1.157 10 N HN 0.620 nan 8.380 nan 0.000 0.585 11 H N -1.041 118.068 119.070 0.066 0.000 2.421 11 H HA 0.055 4.611 4.556 0.001 0.000 0.298 11 H C 0.221 175.577 175.328 0.047 0.000 1.087 11 H CA 1.269 57.345 56.048 0.048 0.000 1.330 11 H CB -0.056 29.729 29.762 0.038 0.000 1.388 11 H HN 0.524 nan 8.280 nan 0.000 0.526 12 N N -0.128 118.667 118.700 0.159 0.000 2.193 12 N HA 0.079 4.820 4.740 0.001 0.000 0.210 12 N C -0.270 175.295 175.510 0.091 0.000 1.215 12 N CA 0.194 53.310 53.050 0.110 0.000 0.901 12 N CB 2.225 40.771 38.487 0.098 0.000 1.060 12 N HN -0.060 nan 8.380 nan 0.000 0.508 13 V N 1.493 121.474 119.914 0.111 0.000 2.735 13 V HA 0.433 4.554 4.120 0.001 0.000 0.310 13 V C -0.147 176.047 176.094 0.166 0.000 1.061 13 V CA -0.829 61.548 62.300 0.128 0.000 0.913 13 V CB 2.862 34.770 31.823 0.141 0.000 1.005 13 V HN -0.282 nan 8.190 nan 0.000 0.428 14 V N 5.294 125.268 119.914 0.099 0.000 2.427 14 V HA 0.666 4.787 4.120 0.001 0.000 0.286 14 V C -0.680 175.471 176.094 0.094 0.000 1.034 14 V CA -0.339 61.970 62.300 0.016 0.000 0.893 14 V CB 1.097 32.855 31.823 -0.108 0.000 0.982 14 V HN 0.941 nan 8.190 nan 0.000 0.452 15 Y N 2.019 122.363 120.300 0.072 0.000 2.689 15 Y HA 0.807 5.357 4.550 -0.000 0.000 0.333 15 Y C -0.683 175.305 175.900 0.147 0.000 1.208 15 Y CA -1.248 56.925 58.100 0.122 0.000 1.055 15 Y CB 1.934 40.424 38.460 0.049 0.000 1.304 15 Y HN 0.402 nan 8.280 nan 0.000 0.455 16 S N 1.189 117.025 115.700 0.227 0.000 2.536 16 S HA 0.548 5.019 4.470 0.001 0.000 0.246 16 S C -2.125 172.514 174.600 0.064 0.000 1.077 16 S CA -0.453 57.711 58.200 -0.060 0.000 1.091 16 S CB -0.061 62.772 63.200 -0.613 0.000 1.148 16 S HN 0.872 nan 8.310 nan 0.000 0.447 17 C N 5.478 124.864 119.300 0.142 0.000 2.386 17 C HA 0.554 5.015 4.460 0.001 0.000 0.318 17 C C -0.059 174.834 174.990 -0.161 0.000 1.128 17 C CA -0.912 58.077 59.018 -0.048 0.000 1.438 17 C CB -0.040 27.751 27.740 0.084 0.000 1.987 17 C HN 0.762 nan 8.230 nan 0.000 0.426 18 K N 2.344 122.530 120.400 -0.358 0.000 2.164 18 K HA 0.728 5.049 4.320 0.001 0.000 0.258 18 K C -1.452 174.850 176.600 -0.497 0.000 0.951 18 K CA -0.408 55.713 56.287 -0.277 0.000 0.844 18 K CB 1.832 34.206 32.500 -0.211 0.000 1.099 18 K HN 0.555 nan 8.250 nan 0.000 0.435 19 Y N 0.079 120.327 120.300 -0.087 0.000 2.524 19 Y HA 0.255 4.805 4.550 -0.000 0.000 0.347 19 Y C -0.079 175.808 175.900 -0.021 0.000 1.005 19 Y CA -1.054 57.017 58.100 -0.048 0.000 1.025 19 Y CB 1.502 39.972 38.460 0.017 0.000 1.275 19 Y HN 0.473 nan 8.280 nan 0.000 0.460 20 H N 3.304 122.549 119.070 0.293 0.000 2.489 20 H HA 0.562 5.119 4.556 0.001 0.000 0.322 20 H C -0.773 174.773 175.328 0.364 0.000 1.091 20 H CA -0.245 56.020 56.048 0.363 0.000 1.291 20 H CB 1.218 31.226 29.762 0.411 0.000 1.436 20 H HN 0.555 nan 8.280 nan 0.000 0.480 21 I N 3.414 124.278 120.570 0.490 0.000 2.533 21 I HA 0.286 4.457 4.170 0.001 0.000 0.290 21 I C -0.628 175.726 176.117 0.395 0.000 1.056 21 I CA -0.830 60.715 61.300 0.408 0.000 1.057 21 I CB 2.238 40.461 38.000 0.371 0.000 1.240 21 I HN 0.112 nan 8.210 nan 0.000 0.423 22 V N 5.153 125.316 119.914 0.414 0.000 2.686 22 V HA 0.561 4.681 4.120 0.001 0.000 0.306 22 V C -1.344 174.924 176.094 0.290 0.000 1.065 22 V CA -0.512 61.934 62.300 0.244 0.000 0.894 22 V CB 1.858 33.792 31.823 0.185 0.000 1.004 22 V HN 0.883 nan 8.190 nan 0.000 0.424 23 W N 3.594 124.924 121.300 0.051 0.000 3.075 23 W HA 0.857 5.516 4.660 -0.001 0.000 0.334 23 W C -1.385 175.152 176.519 0.031 0.000 1.243 23 W CA -1.009 56.323 57.345 -0.021 0.000 1.170 23 W CB 0.902 30.248 29.460 -0.190 0.000 1.452 23 W HN 0.566 nan 8.180 nan 0.000 0.572 24 C N 1.628 121.167 119.300 0.398 0.000 2.848 24 C HA 0.743 5.203 4.460 0.001 0.000 0.317 24 C C -2.112 173.234 174.990 0.594 0.000 1.260 24 C CA -1.447 57.805 59.018 0.389 0.000 1.656 24 C CB 1.986 29.879 27.740 0.255 0.000 2.174 24 C HN 0.433 nan 8.230 nan 0.000 0.479 25 P HA 0.191 nan 4.420 nan 0.000 0.272 25 P C -0.796 176.615 177.300 0.185 0.000 1.230 25 P CA -0.277 63.050 63.100 0.378 0.000 0.788 25 P CB 0.475 32.272 31.700 0.162 0.000 0.949 26 K N 1.807 122.217 120.400 0.016 0.000 2.489 26 K HA -0.054 4.266 4.320 0.001 0.000 0.278 26 K C -0.174 176.314 176.600 -0.187 0.000 1.000 26 K CA 0.700 56.855 56.287 -0.220 0.000 1.012 26 K CB -1.241 30.992 32.500 -0.445 0.000 0.903 26 K HN 0.521 nan 8.250 nan 0.000 0.485 27 Y N 1.361 121.705 120.300 0.073 0.000 4.753 27 Y HA -0.404 4.146 4.550 0.001 0.000 0.232 27 Y C 0.806 176.744 175.900 0.063 0.000 1.029 27 Y CA 0.748 58.882 58.100 0.056 0.000 1.996 27 Y CB -1.457 37.025 38.460 0.038 0.000 1.602 27 Y HN 0.856 nan 8.280 nan 0.000 0.621 28 R N 0.307 120.916 120.500 0.181 0.000 3.641 28 R HA -0.207 4.133 4.340 0.001 0.000 0.286 28 R C -0.451 175.934 176.300 0.140 0.000 1.153 28 R CA 0.647 56.839 56.100 0.154 0.000 0.775 28 R CB -0.492 29.886 30.300 0.130 0.000 1.215 28 R HN 0.200 nan 8.270 nan 0.000 0.474 29 R N 1.280 121.868 120.500 0.147 0.000 2.623 29 R HA -0.003 4.338 4.340 0.001 0.000 0.271 29 R C 0.331 176.682 176.300 0.086 0.000 1.043 29 R CA 0.352 56.521 56.100 0.116 0.000 1.083 29 R CB 0.221 30.590 30.300 0.115 0.000 0.974 29 R HN 0.217 nan 8.270 nan 0.000 0.436 30 K N 2.298 122.737 120.400 0.065 0.000 2.502 30 K HA 0.077 4.398 4.320 0.001 0.000 0.244 30 K C 1.040 177.659 176.600 0.030 0.000 1.249 30 K CA -0.088 56.227 56.287 0.046 0.000 1.193 30 K CB 0.066 32.587 32.500 0.035 0.000 1.674 30 K HN 0.404 nan 8.250 nan 0.000 0.302 31 V N -2.064 117.867 119.914 0.027 0.000 3.621 31 V HA 0.132 4.252 4.120 0.001 0.000 0.285 31 V C 0.599 176.677 176.094 -0.028 0.000 1.346 31 V CA -0.092 62.212 62.300 0.008 0.000 1.104 31 V CB -0.369 31.448 31.823 -0.010 0.000 0.913 31 V HN 0.390 nan 8.190 nan 0.000 0.432 32 L N 3.781 124.996 121.223 -0.014 0.000 2.480 32 L HA 0.483 4.823 4.340 0.001 0.000 0.243 32 L C -0.130 176.711 176.870 -0.050 0.000 1.315 32 L CA -0.129 54.694 54.840 -0.028 0.000 1.231 32 L CB 0.065 42.127 42.059 0.004 0.000 1.444 32 L HN 0.412 nan 8.230 nan 0.000 0.409 33 V N -2.696 117.182 119.914 -0.061 0.000 3.160 33 V HA 0.958 5.078 4.120 0.001 0.000 0.310 33 V C 0.822 176.875 176.094 -0.068 0.000 1.181 33 V CA -0.088 62.180 62.300 -0.054 0.000 1.047 33 V CB 1.142 32.942 31.823 -0.038 0.000 1.068 33 V HN 0.546 nan 8.190 nan 0.000 0.441 34 G N 1.204 109.977 108.800 -0.046 0.000 2.672 34 G HA2 -0.156 3.805 3.960 0.001 0.000 0.324 34 G HA3 -0.156 3.805 3.960 0.001 0.000 0.324 34 G C 1.235 176.109 174.900 -0.043 0.000 1.286 34 G CA 1.921 47.001 45.100 -0.035 0.000 1.004 34 G HN 2.315 nan 8.290 nan 0.000 0.548 35 A N -1.434 121.366 122.820 -0.034 0.000 1.972 35 A HA 0.204 4.524 4.320 0.001 0.000 0.219 35 A C 2.760 180.233 177.584 -0.184 0.000 1.169 35 A CA 3.059 55.098 52.037 0.003 0.000 0.635 35 A CB -0.540 18.581 19.000 0.202 0.000 0.810 35 A HN 1.319 nan 8.150 nan 0.000 0.446 36 V N 0.001 119.640 119.914 -0.458 0.000 2.307 36 V HA -0.269 3.851 4.120 0.001 0.000 0.245 36 V C 2.530 178.499 176.094 -0.208 0.000 1.045 36 V CA 2.281 64.229 62.300 -0.587 0.000 1.024 36 V CB -0.654 30.837 31.823 -0.553 0.000 0.651 36 V HN 0.797 nan 8.190 nan 0.000 0.449 37 E N -0.360 119.766 120.200 -0.123 0.000 2.058 37 E HA -0.288 4.062 4.350 0.001 0.000 0.194 37 E C 2.277 178.869 176.600 -0.014 0.000 0.997 37 E CA 1.884 58.254 56.400 -0.050 0.000 0.801 37 E CB -0.162 29.509 29.700 -0.049 0.000 0.746 37 E HN 0.541 nan 8.360 nan 0.000 0.450 38 M N 0.014 119.609 119.600 -0.008 0.000 2.086 38 M HA -0.181 4.300 4.480 0.001 0.000 0.261 38 M C 2.469 178.804 176.300 0.060 0.000 1.067 38 M CA 1.548 56.865 55.300 0.028 0.000 1.116 38 M CB -0.009 32.615 32.600 0.040 0.000 1.348 38 M HN -0.054 nan 8.290 nan 0.000 0.407 39 R N 0.490 121.041 120.500 0.084 0.000 2.092 39 R HA -0.123 4.218 4.340 0.001 0.000 0.231 39 R C 1.864 178.240 176.300 0.126 0.000 1.119 39 R CA 1.333 57.517 56.100 0.139 0.000 0.970 39 R CB -1.015 29.444 30.300 0.265 0.000 0.864 39 R HN 0.409 nan 8.270 nan 0.000 0.440 40 L N 0.972 122.259 121.223 0.106 0.000 2.012 40 L HA -0.158 4.182 4.340 0.001 0.000 0.210 40 L C 1.661 178.610 176.870 0.131 0.000 1.073 40 L CA 2.010 56.940 54.840 0.150 0.000 0.748 40 L CB -0.492 41.663 42.059 0.161 0.000 0.891 40 L HN 0.124 nan 8.230 nan 0.000 0.431 41 K N -0.576 119.875 120.400 0.084 0.000 2.063 41 K HA -0.240 4.080 4.320 0.001 0.000 0.208 41 K C 2.119 178.767 176.600 0.080 0.000 1.048 41 K CA 1.762 58.090 56.287 0.067 0.000 0.928 41 K CB -0.253 32.269 32.500 0.037 0.000 0.713 41 K HN 0.533 nan 8.250 nan 0.000 0.442 42 E N 1.093 121.342 120.200 0.081 0.000 2.077 42 E HA -0.186 4.164 4.350 0.001 0.000 0.193 42 E C 1.953 178.609 176.600 0.092 0.000 0.989 42 E CA 1.014 57.461 56.400 0.079 0.000 0.800 42 E CB 0.014 29.761 29.700 0.078 0.000 0.746 42 E HN 0.256 nan 8.360 nan 0.000 0.452 43 I N 0.989 121.626 120.570 0.112 0.000 2.252 43 I HA -0.251 3.920 4.170 0.001 0.000 0.245 43 I C 2.182 178.378 176.117 0.130 0.000 1.102 43 I CA 0.420 61.792 61.300 0.119 0.000 1.385 43 I CB -0.159 37.926 38.000 0.141 0.000 1.064 43 I HN 0.226 nan 8.210 nan 0.000 0.414 44 I N 0.415 121.075 120.570 0.150 0.000 2.226 44 I HA -0.246 3.925 4.170 0.001 0.000 0.245 44 I C 2.598 178.829 176.117 0.189 0.000 1.100 44 I CA 1.485 62.896 61.300 0.185 0.000 1.374 44 I CB -1.393 36.725 38.000 0.197 0.000 1.057 44 I HN 0.349 nan 8.210 nan 0.000 0.413 45 Q N 0.357 120.236 119.800 0.131 0.000 2.084 45 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 45 Q C 2.153 178.209 176.000 0.094 0.000 0.978 45 Q CA 1.489 57.352 55.803 0.100 0.000 0.844 45 Q CB -0.261 28.517 28.738 0.066 0.000 0.898 45 Q HN 0.485 nan 8.270 nan 0.000 0.426 46 E N 0.328 120.583 120.200 0.092 0.000 2.072 46 E HA -0.093 4.258 4.350 0.001 0.000 0.191 46 E C 2.010 178.666 176.600 0.093 0.000 0.985 46 E CA 0.762 57.209 56.400 0.077 0.000 0.801 46 E CB -0.131 29.610 29.700 0.068 0.000 0.750 46 E HN 0.070 nan 8.360 nan 0.000 0.452 47 V N 0.939 120.929 119.914 0.126 0.000 2.295 47 V HA -0.283 3.838 4.120 0.001 0.000 0.246 47 V C 2.400 178.622 176.094 0.213 0.000 1.049 47 V CA 1.937 64.328 62.300 0.152 0.000 1.024 47 V CB -1.042 30.866 31.823 0.142 0.000 0.648 47 V HN 0.453 nan 8.190 nan 0.000 0.447 48 A N -0.209 122.774 122.820 0.271 0.000 1.902 48 A HA -0.290 4.030 4.320 0.001 0.000 0.217 48 A C 2.349 179.956 177.584 0.038 0.000 1.181 48 A CA 2.298 54.443 52.037 0.180 0.000 0.623 48 A CB -0.529 18.531 19.000 0.101 0.000 0.818 48 A HN 0.555 nan 8.150 nan 0.000 0.443 49 K N -0.105 120.319 120.400 0.041 0.000 2.026 49 K HA -0.203 4.117 4.320 0.001 0.000 0.208 49 K C 1.837 178.433 176.600 -0.007 0.000 1.048 49 K CA 1.802 58.092 56.287 0.006 0.000 0.929 49 K CB -0.225 32.285 32.500 0.017 0.000 0.713 49 K HN 0.619 nan 8.250 nan 0.000 0.439 50 E N 0.012 120.222 120.200 0.017 0.000 2.150 50 E HA -0.144 4.207 4.350 0.001 0.000 0.193 50 E C 1.254 177.832 176.600 -0.036 0.000 0.985 50 E CA 0.676 57.079 56.400 0.006 0.000 0.814 50 E CB 0.136 29.857 29.700 0.035 0.000 0.752 50 E HN 0.174 nan 8.360 nan 0.000 0.466 51 L N 0.240 121.433 121.223 -0.051 0.000 2.653 51 L HA 0.157 4.498 4.340 0.001 0.000 0.231 51 L C 0.074 176.722 176.870 -0.370 0.000 1.153 51 L CA 0.464 55.174 54.840 -0.216 0.000 0.933 51 L CB -0.284 41.743 42.059 -0.052 0.000 1.175 51 L HN -0.006 nan 8.230 nan 0.000 0.473 52 R N -1.714 118.657 120.500 -0.215 0.000 3.525 52 R HA -0.140 4.201 4.340 0.001 0.000 0.276 52 R C -0.412 175.766 176.300 -0.204 0.000 1.116 52 R CA 0.158 56.143 56.100 -0.192 0.000 0.745 52 R CB -2.495 27.681 30.300 -0.207 0.000 1.185 52 R HN 0.075 nan 8.270 nan 0.000 0.454 53 V N 0.787 120.575 119.914 -0.211 0.000 2.435 53 V HA 0.201 4.322 4.120 0.001 0.000 0.290 53 V C 0.548 176.519 176.094 -0.205 0.000 1.030 53 V CA -0.570 61.566 62.300 -0.273 0.000 0.881 53 V CB 1.808 33.314 31.823 -0.528 0.000 0.983 53 V HN 0.194 nan 8.190 nan 0.000 0.445 54 E N 4.735 124.834 120.200 -0.169 0.000 2.115 54 E HA 0.320 4.670 4.350 0.001 0.000 0.282 54 E C -1.027 175.493 176.600 -0.132 0.000 0.987 54 E CA -0.739 55.589 56.400 -0.120 0.000 0.797 54 E CB 0.931 30.580 29.700 -0.085 0.000 1.086 54 E HN 0.444 nan 8.360 nan 0.000 0.397 55 I N 7.012 127.521 120.570 -0.101 0.000 2.337 55 I HA 0.073 4.244 4.170 0.001 0.000 0.291 55 I C 1.089 177.171 176.117 -0.059 0.000 1.046 55 I CA 0.156 61.409 61.300 -0.078 0.000 1.324 55 I CB 0.663 38.644 38.000 -0.031 0.000 1.409 55 I HN 0.771 nan 8.210 nan 0.000 0.494 56 I N 4.053 124.586 120.570 -0.062 0.000 2.731 56 I HA 0.066 4.236 4.170 0.001 0.000 0.260 56 I C 0.892 176.988 176.117 -0.036 0.000 1.138 56 I CA 0.602 61.873 61.300 -0.048 0.000 1.461 56 I CB 0.359 38.328 38.000 -0.052 0.000 1.128 56 I HN 0.604 nan 8.210 nan 0.000 0.438 57 E N 1.033 121.203 120.200 -0.050 0.000 2.366 57 E HA 0.503 4.853 4.350 0.001 0.000 0.278 57 E C -1.342 175.192 176.600 -0.110 0.000 0.923 57 E CA -0.647 55.722 56.400 -0.051 0.000 0.761 57 E CB 2.496 32.189 29.700 -0.012 0.000 1.231 57 E HN 0.009 nan 8.360 nan 0.000 0.443 58 M N 3.612 123.161 119.600 -0.085 0.000 2.182 58 M HA 0.312 4.793 4.480 0.001 0.000 0.266 58 M C -2.151 174.108 176.300 -0.067 0.000 0.989 58 M CA -0.137 55.099 55.300 -0.107 0.000 1.003 58 M CB 1.642 34.206 32.600 -0.060 0.000 1.812 58 M HN 0.479 nan 8.290 nan 0.000 0.472 59 Q N 2.467 122.230 119.800 -0.062 0.000 2.365 59 Q HA 0.773 5.114 4.340 0.001 0.000 0.269 59 Q C -0.949 174.998 176.000 -0.089 0.000 1.061 59 Q CA -0.995 54.796 55.803 -0.019 0.000 0.816 59 Q CB 2.738 31.526 28.738 0.084 0.000 1.325 59 Q HN 0.721 nan 8.270 nan 0.000 0.446 60 T N -1.812 112.663 114.554 -0.132 0.000 2.893 60 T HA 0.672 5.022 4.350 0.001 0.000 0.291 60 T C -1.064 173.471 174.700 -0.276 0.000 1.028 60 T CA -0.821 61.137 62.100 -0.237 0.000 0.995 60 T CB 2.132 70.910 68.868 -0.149 0.000 1.051 60 T HN 0.565 nan 8.240 nan 0.000 0.470 61 D N -0.544 119.586 120.400 -0.451 0.000 2.559 61 D HA 0.464 5.105 4.640 0.001 0.000 0.250 61 D C 0.815 176.992 176.300 -0.206 0.000 1.135 61 D CA -0.852 52.963 54.000 -0.307 0.000 0.955 61 D CB 1.725 42.323 40.800 -0.336 0.000 1.442 61 D HN 0.359 nan 8.370 nan 0.000 0.471 62 K N -0.098 120.250 120.400 -0.087 0.000 2.189 62 K HA -0.102 4.219 4.320 0.001 0.000 0.207 62 K C 0.515 177.116 176.600 0.001 0.000 1.046 62 K CA 1.983 58.251 56.287 -0.033 0.000 0.928 62 K CB -0.197 32.300 32.500 -0.003 0.000 0.720 62 K HN 0.484 nan 8.250 nan 0.000 0.458 63 D N -1.310 119.107 120.400 0.029 0.000 2.571 63 D HA 0.031 4.672 4.640 0.001 0.000 0.239 63 D C -0.137 176.274 176.300 0.185 0.000 1.267 63 D CA -0.530 53.536 54.000 0.110 0.000 0.823 63 D CB -0.335 40.541 40.800 0.127 0.000 1.056 63 D HN 0.430 nan 8.370 nan 0.000 0.494 64 H N -1.711 117.374 119.070 0.025 0.000 3.005 64 H HA 0.435 4.992 4.556 0.001 0.000 0.311 64 H C -1.880 173.374 175.328 -0.123 0.000 1.366 64 H CA -1.079 54.947 56.048 -0.037 0.000 1.210 64 H CB 0.715 30.450 29.762 -0.046 0.000 1.894 64 H HN 0.036 nan 8.280 nan 0.000 0.520 65 I N 1.869 122.297 120.570 -0.236 0.000 2.582 65 I HA 0.345 4.515 4.170 0.001 0.000 0.292 65 I C -1.404 174.577 176.117 -0.227 0.000 1.066 65 I CA -0.663 60.412 61.300 -0.374 0.000 1.053 65 I CB 2.088 39.698 38.000 -0.650 0.000 1.241 65 I HN 0.765 nan 8.210 nan 0.000 0.421 66 H N 7.967 126.945 119.070 -0.153 0.000 2.529 66 H HA 0.575 5.132 4.556 0.002 0.000 0.348 66 H C -1.809 173.495 175.328 -0.040 0.000 1.079 66 H CA -0.726 55.294 56.048 -0.047 0.000 1.198 66 H CB 1.877 31.671 29.762 0.053 0.000 1.521 66 H HN 0.561 nan 8.280 nan 0.000 0.514 67 I N 5.239 125.566 120.570 -0.406 0.000 2.608 67 I HA 0.158 4.329 4.170 0.001 0.000 0.295 67 I C -1.163 174.817 176.117 -0.228 0.000 1.049 67 I CA -1.067 60.051 61.300 -0.303 0.000 1.063 67 I CB 2.423 40.414 38.000 -0.014 0.000 1.248 67 I HN 0.382 nan 8.210 nan 0.000 0.424 68 L N 6.411 127.529 121.223 -0.176 0.000 2.319 68 L HA 0.890 5.230 4.340 0.001 0.000 0.281 68 L C -0.723 176.118 176.870 -0.048 0.000 1.005 68 L CA -0.122 54.693 54.840 -0.041 0.000 0.828 68 L CB 1.104 43.152 42.059 -0.018 0.000 1.227 68 L HN 0.686 nan 8.230 nan 0.000 0.415 69 A N 3.326 126.138 122.820 -0.013 0.000 2.498 69 A HA 0.673 4.993 4.320 0.001 0.000 0.298 69 A C -1.604 175.972 177.584 -0.012 0.000 1.075 69 A CA -0.623 51.372 52.037 -0.070 0.000 0.714 69 A CB 1.346 20.231 19.000 -0.193 0.000 1.299 69 A HN 0.611 nan 8.150 nan 0.000 0.407 70 D N 1.200 121.569 120.400 -0.052 0.000 2.280 70 D HA 0.624 5.264 4.640 0.001 0.000 0.236 70 D C -0.904 175.408 176.300 0.020 0.000 1.082 70 D CA 0.104 54.111 54.000 0.011 0.000 0.834 70 D CB 0.566 41.354 40.800 -0.020 0.000 1.100 70 D HN 0.386 nan 8.370 nan 0.000 0.486 71 I N 2.246 122.884 120.570 0.113 0.000 2.533 71 I HA 0.158 4.329 4.170 0.001 0.000 0.290 71 I C -0.087 175.996 176.117 -0.057 0.000 1.056 71 I CA -1.123 60.195 61.300 0.030 0.000 1.057 71 I CB 2.073 40.087 38.000 0.024 0.000 1.240 71 I HN 0.228 nan 8.210 nan 0.000 0.423 72 D N 8.620 128.875 120.400 -0.242 0.000 2.434 72 D HA 0.031 4.671 4.640 0.001 0.000 0.252 72 D C -1.399 174.699 176.300 -0.337 0.000 1.185 72 D CA -1.571 51.999 54.000 -0.716 0.000 0.886 72 D CB 1.397 41.959 40.800 -0.396 0.000 1.148 72 D HN 0.277 nan 8.370 nan 0.000 0.483 73 P HA -0.114 nan 4.420 nan 0.000 0.220 73 P C 0.971 178.227 177.300 -0.074 0.000 1.148 73 P CA 0.669 63.697 63.100 -0.121 0.000 0.803 73 P CB 0.327 31.977 31.700 -0.084 0.000 0.782 74 S N -0.983 114.664 115.700 -0.089 0.000 2.436 74 S HA -0.053 4.417 4.470 0.001 0.000 0.228 74 S C 1.588 176.201 174.600 0.022 0.000 1.014 74 S CA 0.454 58.641 58.200 -0.021 0.000 0.950 74 S CB -0.957 62.243 63.200 0.000 0.000 0.784 74 S HN 0.099 nan 8.310 nan 0.000 0.504 75 F N 2.243 122.126 119.950 -0.111 0.000 2.149 75 F HA 0.341 4.870 4.527 0.005 0.000 0.294 75 F C 1.138 176.899 175.800 -0.066 0.000 1.095 75 F CA 1.181 59.137 58.000 -0.074 0.000 1.276 75 F CB -0.379 38.576 39.000 -0.075 0.000 1.023 75 F HN 0.288 nan 8.300 nan 0.000 0.480 76 G N 0.242 109.030 108.800 -0.021 0.000 3.225 76 G HA2 -0.142 3.818 3.960 0.001 0.000 0.686 76 G HA3 -0.142 3.818 3.960 0.001 0.000 0.686 76 G C 0.151 175.007 174.900 -0.074 0.000 1.105 76 G CA -0.338 44.689 45.100 -0.120 0.000 0.831 76 G HN 0.581 nan 8.290 nan 0.000 0.578 77 V N 4.151 123.966 119.914 -0.164 0.000 2.490 77 V HA -0.143 3.978 4.120 0.001 0.000 0.250 77 V C 2.652 178.687 176.094 -0.099 0.000 1.061 77 V CA 2.614 64.776 62.300 -0.230 0.000 1.064 77 V CB -0.317 31.047 31.823 -0.764 0.000 0.670 77 V HN 0.769 nan 8.190 nan 0.000 0.461 78 M N -0.359 119.152 119.600 -0.148 0.000 2.296 78 M HA -0.111 4.370 4.480 0.001 0.000 0.265 78 M C 2.085 178.295 176.300 -0.149 0.000 1.064 78 M CA 1.699 56.913 55.300 -0.143 0.000 1.109 78 M CB -1.278 31.235 32.600 -0.145 0.000 1.396 78 M HN 0.367 nan 8.290 nan 0.000 0.430 79 K N -0.461 119.831 120.400 -0.179 0.000 2.057 79 K HA -0.162 4.159 4.320 0.001 0.000 0.206 79 K C 1.947 178.539 176.600 -0.012 0.000 1.050 79 K CA 1.048 57.194 56.287 -0.234 0.000 0.935 79 K CB -0.164 31.934 32.500 -0.670 0.000 0.715 79 K HN 0.160 nan 8.250 nan 0.000 0.439 80 F N 1.641 121.619 119.950 0.048 0.000 2.102 80 F HA -0.133 4.394 4.527 0.001 0.000 0.298 80 F C 1.640 177.432 175.800 -0.014 0.000 1.105 80 F CA 1.331 59.407 58.000 0.126 0.000 1.239 80 F CB -0.246 38.833 39.000 0.131 0.000 0.991 80 F HN -0.054 nan 8.300 nan 0.000 0.474 81 I N 1.301 121.695 120.570 -0.295 0.000 2.163 81 I HA -0.360 3.810 4.170 0.001 0.000 0.243 81 I C 2.569 178.355 176.117 -0.551 0.000 1.085 81 I CA 2.088 63.092 61.300 -0.493 0.000 1.347 81 I CB -0.734 37.100 38.000 -0.276 0.000 1.044 81 I HN 0.224 nan 8.210 nan 0.000 0.408 82 K N 0.453 120.639 120.400 -0.356 0.000 2.211 82 K HA -0.100 4.220 4.320 0.001 0.000 0.203 82 K C 1.773 178.212 176.600 -0.268 0.000 1.050 82 K CA 1.731 57.834 56.287 -0.305 0.000 0.945 82 K CB -0.502 31.875 32.500 -0.206 0.000 0.732 82 K HN 0.185 nan 8.250 nan 0.000 0.451 83 T N 1.029 115.435 114.554 -0.246 0.000 2.851 83 T HA 0.054 4.404 4.350 0.001 0.000 0.262 83 T C 2.146 176.715 174.700 -0.219 0.000 1.043 83 T CA 1.032 63.034 62.100 -0.163 0.000 1.140 83 T CB -0.175 68.661 68.868 -0.053 0.000 0.872 83 T HN 0.440 nan 8.240 nan 0.000 0.446 84 A N 2.010 124.575 122.820 -0.426 0.000 1.902 84 A HA -0.113 4.208 4.320 0.001 0.000 0.217 84 A C 2.271 179.689 177.584 -0.278 0.000 1.181 84 A CA 1.493 53.304 52.037 -0.377 0.000 0.623 84 A CB -0.388 18.221 19.000 -0.652 0.000 0.818 84 A HN 0.418 nan 8.150 nan 0.000 0.443 85 K N -0.994 119.070 120.400 -0.560 0.000 2.007 85 K HA -0.047 4.274 4.320 0.001 0.000 0.206 85 K C 2.206 178.807 176.600 0.001 0.000 1.047 85 K CA 1.059 57.006 56.287 -0.566 0.000 0.937 85 K CB -0.465 31.407 32.500 -1.046 0.000 0.718 85 K HN 0.442 nan 8.250 nan 0.000 0.438 86 G N 1.287 110.040 108.800 -0.080 0.000 2.418 86 G HA2 -0.265 3.695 3.960 0.001 0.000 0.217 86 G HA3 -0.265 3.695 3.960 0.001 0.000 0.217 86 G C 1.522 176.447 174.900 0.041 0.000 1.158 86 G CA 0.523 45.625 45.100 0.005 0.000 0.771 86 G HN 0.198 nan 8.290 nan 0.000 0.545 87 R N 0.743 121.258 120.500 0.024 0.000 2.073 87 R HA -0.082 4.258 4.340 0.001 0.000 0.229 87 R C 2.985 179.344 176.300 0.099 0.000 1.120 87 R CA 1.791 57.919 56.100 0.047 0.000 0.967 87 R CB -0.283 30.037 30.300 0.033 0.000 0.862 87 R HN 0.475 nan 8.270 nan 0.000 0.436 88 S N -0.442 115.361 115.700 0.172 0.000 2.382 88 S HA -0.151 4.320 4.470 0.001 0.000 0.228 88 S C 2.081 176.803 174.600 0.204 0.000 1.027 88 S CA 1.550 59.904 58.200 0.257 0.000 0.991 88 S CB -0.393 63.076 63.200 0.449 0.000 0.823 88 S HN 0.337 nan 8.310 nan 0.000 0.469 89 S N 1.727 117.549 115.700 0.204 0.000 2.348 89 S HA -0.102 4.369 4.470 0.001 0.000 0.221 89 S C 2.252 176.832 174.600 -0.034 0.000 1.033 89 S CA 0.950 59.129 58.200 -0.035 0.000 1.010 89 S CB -0.560 62.621 63.200 -0.031 0.000 0.891 89 S HN 0.496 nan 8.310 nan 0.000 0.442 90 R N 0.885 121.390 120.500 0.009 0.000 2.080 90 R HA -0.038 4.303 4.340 0.001 0.000 0.236 90 R C 2.293 178.598 176.300 0.007 0.000 1.137 90 R CA 1.937 58.036 56.100 -0.001 0.000 0.943 90 R CB -1.067 29.237 30.300 0.007 0.000 0.846 90 R HN 0.582 nan 8.270 nan 0.000 0.431 91 I N 0.839 121.430 120.570 0.034 0.000 2.142 91 I HA -0.308 3.862 4.170 0.001 0.000 0.240 91 I C 2.434 178.587 176.117 0.061 0.000 1.078 91 I CA 1.119 62.445 61.300 0.043 0.000 1.343 91 I CB -0.335 37.704 38.000 0.065 0.000 1.046 91 I HN 0.135 nan 8.210 nan 0.000 0.405 92 L N 0.195 121.474 121.223 0.093 0.000 2.083 92 L HA -0.194 4.146 4.340 0.001 0.000 0.209 92 L C 2.677 179.617 176.870 0.116 0.000 1.083 92 L CA 1.387 56.331 54.840 0.172 0.000 0.752 92 L CB -0.540 41.572 42.059 0.087 0.000 0.899 92 L HN 0.174 nan 8.230 nan 0.000 0.433 93 R N -0.677 119.820 120.500 -0.004 0.000 2.189 93 R HA -0.115 4.225 4.340 0.001 0.000 0.218 93 R C 2.284 178.565 176.300 -0.032 0.000 1.074 93 R CA 0.807 56.881 56.100 -0.043 0.000 0.991 93 R CB -0.050 30.203 30.300 -0.080 0.000 0.883 93 R HN 0.473 nan 8.270 nan 0.000 0.457 94 Q N 0.006 119.790 119.800 -0.026 0.000 2.096 94 Q HA -0.103 4.237 4.340 0.001 0.000 0.197 94 Q C 1.493 177.439 176.000 -0.091 0.000 0.964 94 Q CA 1.106 56.882 55.803 -0.046 0.000 0.838 94 Q CB 0.301 29.017 28.738 -0.036 0.000 0.906 94 Q HN 0.414 nan 8.270 nan 0.000 0.444 95 E N -0.545 119.578 120.200 -0.127 0.000 2.230 95 E HA -0.030 4.321 4.350 0.001 0.000 0.192 95 E C -0.409 175.809 176.600 -0.636 0.000 0.987 95 E CA 0.407 56.588 56.400 -0.365 0.000 0.841 95 E CB 0.359 29.803 29.700 -0.427 0.000 0.783 95 E HN 0.134 nan 8.360 nan 0.000 0.481 96 F N 0.921 120.829 119.950 -0.071 0.000 2.552 96 F HA 0.226 4.753 4.527 -0.000 0.000 0.369 96 F C 0.839 176.536 175.800 -0.172 0.000 1.112 96 F CA -0.824 57.116 58.000 -0.100 0.000 1.129 96 F CB 0.837 39.717 39.000 -0.199 0.000 1.360 96 F HN -0.208 nan 8.300 nan 0.000 0.473 97 N N 1.693 120.419 118.700 0.043 0.000 2.137 97 N HA -0.277 4.463 4.740 0.001 0.000 0.190 97 N C 2.339 177.873 175.510 0.040 0.000 1.017 97 N CA 1.920 54.987 53.050 0.028 0.000 0.859 97 N CB -0.151 38.362 38.487 0.043 0.000 1.002 97 N HN 0.643 nan 8.380 nan 0.000 0.428 98 H N -0.338 118.775 119.070 0.072 0.000 2.457 98 H HA -0.080 4.476 4.556 0.001 0.000 0.297 98 H C 1.843 177.192 175.328 0.034 0.000 1.092 98 H CA 1.012 57.090 56.048 0.050 0.000 1.309 98 H CB -0.597 29.196 29.762 0.052 0.000 1.382 98 H HN 0.325 nan 8.280 nan 0.000 0.535 99 L N 0.245 121.226 121.223 -0.405 0.000 2.240 99 L HA -0.065 4.276 4.340 0.001 0.000 0.211 99 L C 2.754 179.543 176.870 -0.135 0.000 1.106 99 L CA 1.344 56.014 54.840 -0.283 0.000 0.793 99 L CB -0.206 41.649 42.059 -0.339 0.000 0.927 99 L HN 0.212 nan 8.230 nan 0.000 0.446 100 K N 0.294 120.640 120.400 -0.091 0.000 2.137 100 K HA -0.087 4.233 4.320 0.001 0.000 0.202 100 K C 2.005 178.593 176.600 -0.019 0.000 1.052 100 K CA 1.542 57.797 56.287 -0.053 0.000 0.961 100 K CB 0.010 32.486 32.500 -0.041 0.000 0.741 100 K HN 0.254 nan 8.250 nan 0.000 0.452 101 T N -2.068 112.488 114.554 0.003 0.000 3.054 101 T HA 0.107 4.458 4.350 0.001 0.000 0.259 101 T C 1.483 176.204 174.700 0.035 0.000 1.092 101 T CA 0.529 62.643 62.100 0.023 0.000 1.121 101 T CB -0.001 68.888 68.868 0.036 0.000 0.912 101 T HN 0.132 nan 8.240 nan 0.000 0.489 102 K N 0.217 120.644 120.400 0.044 0.000 2.367 102 K HA 0.427 4.748 4.320 0.001 0.000 0.194 102 K C -0.093 176.558 176.600 0.086 0.000 1.027 102 K CA 0.069 56.395 56.287 0.064 0.000 1.075 102 K CB 0.398 32.948 32.500 0.083 0.000 0.845 102 K HN 0.337 nan 8.250 nan 0.000 0.529 103 L N 0.758 122.014 121.223 0.055 0.000 2.409 103 L HA 0.301 4.642 4.340 0.001 0.000 0.262 103 L C -1.895 174.986 176.870 0.018 0.000 0.992 103 L CA -1.835 53.044 54.840 0.065 0.000 0.817 103 L CB 2.275 44.324 42.059 -0.017 0.000 1.350 103 L HN -0.194 nan 8.230 nan 0.000 0.411 104 P HA -0.007 nan 4.420 nan 0.000 0.224 104 P C 0.169 177.437 177.300 -0.053 0.000 1.157 104 P CA 0.822 63.921 63.100 -0.001 0.000 0.799 104 P CB 0.382 32.096 31.700 0.024 0.000 0.809 105 T N -4.103 110.390 114.554 -0.103 0.000 2.821 105 T HA 0.353 4.703 4.350 0.001 0.000 0.306 105 T C 0.311 174.886 174.700 -0.208 0.000 1.313 105 T CA -0.777 61.245 62.100 -0.129 0.000 1.012 105 T CB 1.323 70.131 68.868 -0.100 0.000 1.298 105 T HN -0.151 nan 8.240 nan 0.000 0.502 106 L N -0.601 120.432 121.223 -0.316 0.000 2.127 106 L HA 0.510 4.850 4.340 0.001 0.000 0.203 106 L C 0.091 176.647 176.870 -0.523 0.000 1.080 106 L CA 0.651 55.154 54.840 -0.562 0.000 0.768 106 L CB -0.447 41.051 42.059 -0.934 0.000 0.924 106 L HN 0.753 nan 8.230 nan 0.000 0.444 107 W N -0.867 120.402 121.300 -0.053 0.000 2.941 107 W HA 0.546 5.206 4.660 0.000 0.000 0.352 107 W C 0.561 177.026 176.519 -0.090 0.000 1.368 107 W CA -0.345 56.974 57.345 -0.042 0.000 1.232 107 W CB 0.141 29.538 29.460 -0.105 0.000 1.586 107 W HN -0.072 nan 8.180 nan 0.000 0.649 108 T N -1.760 112.936 114.554 0.236 0.000 2.922 108 T HA 0.173 4.523 4.350 0.001 0.000 0.281 108 T C 0.628 175.350 174.700 0.036 0.000 1.005 108 T CA -0.774 61.373 62.100 0.078 0.000 0.982 108 T CB 0.847 69.762 68.868 0.078 0.000 1.158 108 T HN 0.525 nan 8.240 nan 0.000 0.566 109 N N 0.182 118.885 118.700 0.004 0.000 2.461 109 N HA 0.033 4.774 4.740 0.001 0.000 0.188 109 N C 0.376 175.867 175.510 -0.031 0.000 1.134 109 N CA -0.227 52.807 53.050 -0.026 0.000 0.878 109 N CB -0.140 38.336 38.487 -0.019 0.000 0.972 109 N HN 0.689 nan 8.380 nan 0.000 0.456 110 S N 0.045 115.745 115.700 -0.000 0.000 2.648 110 S HA 0.794 5.264 4.470 0.001 0.000 0.305 110 S C -0.067 174.564 174.600 0.052 0.000 1.094 110 S CA -0.545 57.668 58.200 0.022 0.000 0.983 110 S CB 2.046 65.279 63.200 0.057 0.000 1.101 110 S HN 0.487 nan 8.310 nan 0.000 0.514 111 C N -0.448 118.903 119.300 0.085 0.000 3.321 111 C HA 0.867 5.327 4.460 0.001 0.000 0.329 111 C C -1.330 173.785 174.990 0.207 0.000 1.394 111 C CA -1.183 57.942 59.018 0.178 0.000 1.291 111 C CB 0.105 27.925 27.740 0.134 0.000 1.606 111 C HN 1.003 nan 8.230 nan 0.000 0.463 112 F N 1.300 121.322 119.950 0.121 0.000 2.495 112 F HA 0.900 5.427 4.527 0.000 0.000 0.327 112 F C -0.785 175.097 175.800 0.137 0.000 1.103 112 F CA -1.142 56.918 58.000 0.100 0.000 0.949 112 F CB 1.033 40.078 39.000 0.075 0.000 1.142 112 F HN 0.673 nan 8.300 nan 0.000 0.457 113 I N 4.595 124.743 120.570 -0.703 0.000 2.569 113 I HA 0.365 4.535 4.170 0.001 0.000 0.290 113 I C -1.001 174.831 176.117 -0.476 0.000 1.088 113 I CA -0.649 60.445 61.300 -0.343 0.000 1.047 113 I CB 2.126 40.062 38.000 -0.107 0.000 1.237 113 I HN 0.547 nan 8.210 nan 0.000 0.421 114 S N 3.410 119.044 115.700 -0.110 0.000 2.619 114 S HA 0.524 4.994 4.470 0.001 0.000 0.280 114 S C -0.298 174.365 174.600 0.104 0.000 1.150 114 S CA -0.530 57.668 58.200 -0.003 0.000 0.978 114 S CB 1.345 64.642 63.200 0.161 0.000 1.041 114 S HN 0.716 nan 8.310 nan 0.000 0.485 115 T N 1.511 116.071 114.554 0.010 0.000 2.900 115 T HA 0.603 4.953 4.350 0.001 0.000 0.307 115 T C 0.059 174.684 174.700 -0.125 0.000 1.065 115 T CA -0.515 61.486 62.100 -0.166 0.000 1.105 115 T CB 0.717 69.458 68.868 -0.211 0.000 0.979 115 T HN 0.381 nan 8.240 nan 0.000 0.544 116 V N 0.897 120.676 119.914 -0.226 0.000 2.914 116 V HA 0.674 4.794 4.120 0.001 0.000 0.314 116 V C 1.064 177.067 176.094 -0.151 0.000 1.084 116 V CA -1.040 61.156 62.300 -0.173 0.000 0.963 116 V CB 1.943 33.595 31.823 -0.284 0.000 1.025 116 V HN 1.298 nan 8.190 nan 0.000 0.432 117 G N 1.704 110.451 108.800 -0.088 0.000 2.265 117 G HA2 0.291 4.251 3.960 0.001 0.000 0.240 117 G HA3 0.291 4.251 3.960 0.001 0.000 0.240 117 G C 1.102 175.943 174.900 -0.098 0.000 1.270 117 G CA 0.383 45.443 45.100 -0.067 0.000 0.901 117 G HN 1.187 nan 8.290 nan 0.000 0.507 118 G N 1.263 110.008 108.800 -0.092 0.000 2.484 118 G HA2 0.417 4.378 3.960 0.001 0.000 0.218 118 G HA3 0.417 4.378 3.960 0.001 0.000 0.218 118 G C 0.683 175.455 174.900 -0.213 0.000 1.130 118 G CA 1.473 46.483 45.100 -0.150 0.000 0.784 118 G HN 1.442 nan 8.290 nan 0.000 0.543 119 A N -0.808 121.949 122.820 -0.104 0.000 2.586 119 A HA 0.663 4.983 4.320 0.001 0.000 0.291 119 A C -2.848 174.738 177.584 0.003 0.000 1.062 119 A CA -1.018 50.969 52.037 -0.084 0.000 0.666 119 A CB 0.589 19.543 19.000 -0.077 0.000 1.281 119 A HN -0.001 nan 8.150 nan 0.000 0.421 120 P HA 0.171 nan 4.420 nan 0.000 0.269 120 P C 0.936 178.268 177.300 0.053 0.000 1.215 120 P CA -0.348 62.767 63.100 0.025 0.000 0.780 120 P CB 0.546 32.258 31.700 0.020 0.000 0.898 121 L N 2.815 124.063 121.223 0.042 0.000 2.021 121 L HA -0.262 4.078 4.340 0.001 0.000 0.215 121 L C 2.148 179.051 176.870 0.054 0.000 1.074 121 L CA 2.399 57.268 54.840 0.048 0.000 0.760 121 L CB -1.447 40.631 42.059 0.032 0.000 0.889 121 L HN 0.525 nan 8.230 nan 0.000 0.433 122 N N -0.755 117.971 118.700 0.044 0.000 2.205 122 N HA -0.183 4.558 4.740 0.001 0.000 0.186 122 N C 1.564 177.108 175.510 0.056 0.000 1.015 122 N CA 2.195 55.268 53.050 0.038 0.000 0.862 122 N CB -0.901 37.602 38.487 0.027 0.000 0.986 122 N HN 0.387 nan 8.380 nan 0.000 0.429 123 V N 0.547 120.519 119.914 0.097 0.000 2.379 123 V HA -0.049 4.072 4.120 0.001 0.000 0.243 123 V C 2.580 178.823 176.094 0.248 0.000 1.035 123 V CA 0.942 63.343 62.300 0.168 0.000 1.035 123 V CB -0.547 31.406 31.823 0.216 0.000 0.673 123 V HN 0.190 nan 8.190 nan 0.000 0.457 124 V N 0.100 120.162 119.914 0.246 0.000 2.490 124 V HA -0.268 3.853 4.120 0.001 0.000 0.250 124 V C 2.558 178.757 176.094 0.175 0.000 1.061 124 V CA 2.072 64.532 62.300 0.268 0.000 1.064 124 V CB -0.498 31.441 31.823 0.194 0.000 0.670 124 V HN 0.543 nan 8.190 nan 0.000 0.461 125 K N -0.474 119.981 120.400 0.092 0.000 2.089 125 K HA -0.323 3.997 4.320 0.001 0.000 0.210 125 K C 2.182 178.772 176.600 -0.018 0.000 1.048 125 K CA 2.277 58.584 56.287 0.034 0.000 0.926 125 K CB -0.323 32.186 32.500 0.015 0.000 0.714 125 K HN 0.646 nan 8.250 nan 0.000 0.448 126 Q N 0.063 119.814 119.800 -0.082 0.000 2.181 126 Q HA -0.203 4.137 4.340 0.001 0.000 0.205 126 Q C 1.374 177.163 176.000 -0.351 0.000 0.980 126 Q CA 1.665 57.315 55.803 -0.256 0.000 0.862 126 Q CB -0.012 28.480 28.738 -0.411 0.000 0.905 126 Q HN 0.467 nan 8.270 nan 0.000 0.429 127 Y N -0.439 119.809 120.300 -0.087 0.000 2.510 127 Y HA 0.065 4.616 4.550 0.000 0.000 0.273 127 Y C 1.866 177.719 175.900 -0.077 0.000 1.119 127 Y CA 0.579 58.609 58.100 -0.117 0.000 1.286 127 Y CB 0.415 38.741 38.460 -0.224 0.000 1.061 127 Y HN 0.263 nan 8.280 nan 0.000 0.542 128 I N -2.946 117.669 120.570 0.075 0.000 4.288 128 I HA 0.221 4.391 4.170 0.001 0.000 0.331 128 I C 1.351 177.480 176.117 0.020 0.000 1.322 128 I CA 0.327 61.656 61.300 0.048 0.000 1.149 128 I CB 0.255 38.286 38.000 0.052 0.000 1.112 128 I HN 0.111 nan 8.210 nan 0.000 0.403 129 E N 0.936 121.138 120.200 0.003 0.000 2.354 129 E HA 0.377 4.727 4.350 0.001 0.000 0.203 129 E C 0.293 176.883 176.600 -0.017 0.000 0.841 129 E CA -0.260 56.137 56.400 -0.005 0.000 1.046 129 E CB 0.448 30.147 29.700 -0.001 0.000 1.040 129 E HN 0.540 nan 8.360 nan 0.000 0.504 130 N N 0.000 118.679 118.700 -0.034 0.000 1.763 130 N HA 0.000 4.740 4.740 0.001 0.000 0.220 130 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 130 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 130 N HN 0.000 nan 8.380 nan 0.000 0.667