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 3pyq_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.652 174.600 0.086 0.000 0.000 4 S CA 0.000 58.203 58.200 0.004 0.000 0.000 4 S CB 0.000 63.215 63.200 0.024 0.000 0.000 5 L N 3.293 124.541 121.223 0.041 0.000 3.671 5 L HA -0.143 4.197 4.340 -0.000 0.000 0.609 5 L C 1.369 178.327 176.870 0.146 0.000 1.251 5 L CA 0.977 55.890 54.840 0.121 0.000 0.934 5 L CB -0.819 41.404 42.059 0.274 0.000 1.496 5 L HN 0.616 nan 8.230 nan 0.000 0.854 6 K N 0.583 121.031 120.400 0.079 0.000 2.116 6 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 6 K C 0.640 177.268 176.600 0.047 0.000 1.052 6 K CA 0.770 57.092 56.287 0.058 0.000 0.952 6 K CB 0.145 32.666 32.500 0.036 0.000 0.729 6 K HN 0.309 nan 8.250 nan 0.000 0.446 7 K N 1.738 122.165 120.400 0.044 0.000 2.220 7 K HA 0.309 4.629 4.320 -0.000 0.000 0.283 7 K C -0.492 176.136 176.600 0.046 0.000 1.098 7 K CA 0.759 57.068 56.287 0.035 0.000 0.928 7 K CB 0.306 32.822 32.500 0.026 0.000 1.214 7 K HN 0.536 nan 8.250 nan 0.000 0.442 8 G N 1.669 110.492 108.800 0.038 0.000 3.038 8 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.241 8 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.241 8 G C -0.153 174.786 174.900 0.064 0.000 0.968 8 G CA -0.624 44.499 45.100 0.038 0.000 0.949 8 G HN 0.367 nan 8.290 nan 0.000 0.394 9 V N 3.993 123.921 119.914 0.024 0.000 2.539 9 V HA 0.290 4.410 4.120 -0.000 0.000 0.300 9 V C 1.440 177.515 176.094 -0.032 0.000 1.019 9 V CA 0.670 62.959 62.300 -0.019 0.000 1.160 9 V CB -0.744 31.000 31.823 -0.131 0.000 0.901 9 V HN 0.967 nan 8.190 nan 0.000 0.481 10 F N 4.832 124.779 119.950 -0.006 0.000 2.553 10 F HA 0.648 5.175 4.527 -0.000 0.000 0.356 10 F C 0.007 175.803 175.800 -0.007 0.000 1.142 10 F CA -0.572 57.425 58.000 -0.003 0.000 1.322 10 F CB 0.392 39.393 39.000 0.002 0.000 1.126 10 F HN 0.369 nan 8.300 nan 0.000 0.599 11 V N 1.021 120.981 119.914 0.076 0.000 3.097 11 V HA 0.156 4.276 4.120 -0.000 0.000 0.263 11 V C -1.647 174.448 176.094 0.002 0.000 1.857 11 V CA -0.986 61.303 62.300 -0.017 0.000 0.960 11 V CB 1.865 33.617 31.823 -0.119 0.000 1.360 11 V HN 0.943 nan 8.190 nan 0.000 0.456 12 D N 2.215 122.580 120.400 -0.059 0.000 2.283 12 D HA 0.335 4.975 4.640 -0.000 0.000 0.248 12 D C 0.656 176.859 176.300 -0.162 0.000 1.072 12 D CA 0.449 54.380 54.000 -0.114 0.000 0.929 12 D CB 1.517 42.154 40.800 -0.272 0.000 1.182 12 D HN 0.765 nan 8.370 nan 0.000 0.433 13 D N 0.647 121.005 120.400 -0.070 0.000 2.103 13 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 13 D C 1.525 177.798 176.300 -0.044 0.000 0.978 13 D CA 1.203 55.186 54.000 -0.029 0.000 0.829 13 D CB -0.553 40.271 40.800 0.040 0.000 0.981 13 D HN 0.658 nan 8.370 nan 0.000 0.464 14 H N 0.647 119.730 119.070 0.022 0.000 2.489 14 H HA -0.019 4.537 4.556 -0.000 0.000 0.293 14 H C 2.133 177.472 175.328 0.018 0.000 1.066 14 H CA 0.229 56.290 56.048 0.022 0.000 1.305 14 H CB -0.281 29.502 29.762 0.035 0.000 1.386 14 H HN 0.086 nan 8.280 nan 0.000 0.551 15 L N 0.472 121.409 121.223 -0.477 0.000 1.988 15 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 15 L C 2.656 179.444 176.870 -0.137 0.000 1.071 15 L CA 0.973 55.653 54.840 -0.268 0.000 0.744 15 L CB -0.845 41.043 42.059 -0.284 0.000 0.893 15 L HN 0.268 nan 8.230 nan 0.000 0.433 16 L N -0.135 121.014 121.223 -0.124 0.000 2.083 16 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 16 L C 2.578 179.414 176.870 -0.057 0.000 1.083 16 L CA 1.424 56.215 54.840 -0.083 0.000 0.752 16 L CB -0.882 41.137 42.059 -0.066 0.000 0.899 16 L HN 0.347 nan 8.230 nan 0.000 0.433 17 E N -0.061 120.119 120.200 -0.034 0.000 2.031 17 E HA -0.302 4.048 4.350 -0.000 0.000 0.193 17 E C 2.169 178.763 176.600 -0.009 0.000 0.994 17 E CA 1.318 57.714 56.400 -0.006 0.000 0.800 17 E CB 0.049 29.765 29.700 0.027 0.000 0.752 17 E HN 0.171 nan 8.360 nan 0.000 0.447 18 K N 0.267 120.667 120.400 0.000 0.000 2.148 18 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 18 K C 1.797 178.361 176.600 -0.058 0.000 1.050 18 K CA 0.941 57.225 56.287 -0.005 0.000 0.942 18 K CB -0.317 32.202 32.500 0.032 0.000 0.724 18 K HN 0.147 nan 8.250 nan 0.000 0.446 19 V N 0.262 120.119 119.914 -0.095 0.000 3.235 19 V HA 0.047 4.167 4.120 -0.000 0.000 0.259 19 V C 1.698 177.712 176.094 -0.132 0.000 1.133 19 V CA 0.680 62.875 62.300 -0.176 0.000 1.128 19 V CB -0.124 31.572 31.823 -0.211 0.000 0.757 19 V HN 0.303 nan 8.190 nan 0.000 0.469 20 L N 0.438 121.617 121.223 -0.074 0.000 2.109 20 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 20 L C 2.581 179.434 176.870 -0.029 0.000 1.086 20 L CA 1.917 56.730 54.840 -0.044 0.000 0.760 20 L CB -0.418 41.624 42.059 -0.029 0.000 0.910 20 L HN 0.546 nan 8.230 nan 0.000 0.437 21 E N -0.207 119.977 120.200 -0.027 0.000 2.274 21 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 21 E C 2.096 178.690 176.600 -0.010 0.000 0.996 21 E CA 0.583 56.975 56.400 -0.013 0.000 0.840 21 E CB -0.046 29.650 29.700 -0.007 0.000 0.772 21 E HN 0.346 nan 8.360 nan 0.000 0.491 22 L N 1.047 122.251 121.223 -0.033 0.000 2.156 22 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 22 L C 1.111 178.009 176.870 0.047 0.000 1.095 22 L CA 1.290 56.123 54.840 -0.012 0.000 0.770 22 L CB -0.773 41.211 42.059 -0.124 0.000 0.914 22 L HN 0.223 nan 8.230 nan 0.000 0.439 23 N N -0.137 118.577 118.700 0.023 0.000 2.392 23 N HA 0.040 4.780 4.740 -0.000 0.000 0.177 23 N C 1.731 177.258 175.510 0.028 0.000 1.066 23 N CA 0.762 53.842 53.050 0.049 0.000 0.895 23 N CB 0.065 38.577 38.487 0.041 0.000 0.988 23 N HN 0.146 nan 8.380 nan 0.000 0.457 24 A N 0.088 122.917 122.820 0.015 0.000 2.172 24 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 24 A C 1.744 179.336 177.584 0.014 0.000 1.154 24 A CA 1.265 53.309 52.037 0.011 0.000 0.701 24 A CB -0.075 18.928 19.000 0.005 0.000 0.789 24 A HN 0.232 nan 8.150 nan 0.000 0.465 25 K N -2.986 117.426 120.400 0.021 0.000 2.612 25 K HA 0.252 4.572 4.320 -0.000 0.000 0.199 25 K C 0.472 177.089 176.600 0.028 0.000 1.520 25 K CA 0.664 56.963 56.287 0.021 0.000 1.039 25 K CB 0.226 32.736 32.500 0.017 0.000 1.286 25 K HN 0.841 nan 8.250 nan 0.000 0.622 26 G N 2.776 111.602 108.800 0.043 0.000 2.326 26 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.286 26 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.286 26 G C -0.254 174.680 174.900 0.058 0.000 1.096 26 G CA 0.659 45.793 45.100 0.057 0.000 1.003 26 G HN 0.362 nan 8.290 nan 0.000 0.503 27 E N -0.018 120.223 120.200 0.067 0.000 4.068 27 E HA 0.477 4.827 4.350 -0.000 0.000 0.355 27 E C 1.893 178.542 176.600 0.081 0.000 1.511 27 E CA 0.235 56.670 56.400 0.059 0.000 1.957 27 E CB 0.335 30.062 29.700 0.045 0.000 1.345 27 E HN 0.529 nan 8.360 nan 0.000 0.796 28 K N -0.129 120.315 120.400 0.073 0.000 2.401 28 K HA 0.051 4.371 4.320 -0.000 0.000 0.176 28 K C 0.955 177.645 176.600 0.148 0.000 1.109 28 K CA 0.918 57.255 56.287 0.083 0.000 1.146 28 K CB -0.002 32.534 32.500 0.060 0.000 1.600 28 K HN 0.270 nan 8.250 nan 0.000 0.474 29 R N -0.811 119.769 120.500 0.133 0.000 2.258 29 R HA 0.200 4.540 4.340 -0.000 0.000 0.188 29 R C -0.172 176.178 176.300 0.083 0.000 0.793 29 R CA -0.156 56.054 56.100 0.184 0.000 1.301 29 R CB -1.075 29.344 30.300 0.197 0.000 1.582 29 R HN 0.253 nan 8.270 nan 0.000 0.448 30 L N 2.511 123.767 121.223 0.055 0.000 2.559 30 L HA 0.328 4.668 4.340 -0.000 0.000 0.274 30 L C -0.770 176.101 176.870 0.002 0.000 1.205 30 L CA 0.129 54.983 54.840 0.023 0.000 0.907 30 L CB 0.445 42.514 42.059 0.016 0.000 1.153 30 L HN 0.394 nan 8.230 nan 0.000 0.490 31 I N 4.707 125.266 120.570 -0.018 0.000 2.606 31 I HA 0.177 4.347 4.170 -0.000 0.000 0.275 31 I C -1.116 174.963 176.117 -0.062 0.000 1.220 31 I CA -0.476 60.811 61.300 -0.023 0.000 1.098 31 I CB 1.035 39.026 38.000 -0.015 0.000 1.321 31 I HN 0.459 nan 8.210 nan 0.000 0.468 32 K N 5.142 125.467 120.400 -0.126 0.000 2.315 32 K HA 0.328 4.648 4.320 -0.000 0.000 0.291 32 K C 0.312 176.754 176.600 -0.264 0.000 1.074 32 K CA -0.091 55.995 56.287 -0.335 0.000 0.936 32 K CB 0.643 32.752 32.500 -0.651 0.000 1.049 32 K HN 0.630 nan 8.250 nan 0.000 0.471 33 T N 1.076 115.499 114.554 -0.219 0.000 2.884 33 T HA 0.337 4.687 4.350 -0.000 0.000 0.277 33 T C -0.298 174.313 174.700 -0.148 0.000 0.976 33 T CA -0.508 61.604 62.100 0.020 0.000 0.956 33 T CB 0.523 69.445 68.868 0.089 0.000 1.113 33 T HN 0.699 nan 8.240 nan 0.000 0.554 34 W N 1.114 122.528 121.300 0.189 0.000 1.460 34 W HA 0.223 4.883 4.660 -0.000 0.000 0.226 34 W C 0.195 176.810 176.519 0.160 0.000 0.808 34 W CA -0.375 57.066 57.345 0.160 0.000 1.278 34 W CB -0.108 29.393 29.460 0.069 0.000 0.927 34 W HN 0.736 nan 8.180 nan 0.000 0.442 35 S N 0.163 116.054 115.700 0.318 0.000 2.080 35 S HA 0.239 4.709 4.470 -0.000 0.000 0.162 35 S C 0.857 175.556 174.600 0.165 0.000 1.618 35 S CA -0.684 57.659 58.200 0.238 0.000 1.200 35 S CB 0.125 63.462 63.200 0.229 0.000 1.135 35 S HN 0.336 nan 8.310 nan 0.000 0.455 36 R N 1.182 121.773 120.500 0.152 0.000 2.339 36 R HA 0.013 4.353 4.340 -0.000 0.000 0.199 36 R C 1.235 177.611 176.300 0.127 0.000 1.018 36 R CA 0.427 56.596 56.100 0.116 0.000 1.036 36 R CB -0.528 29.827 30.300 0.092 0.000 0.899 36 R HN 0.551 nan 8.270 nan 0.000 0.473 37 R N 0.800 121.392 120.500 0.153 0.000 2.297 37 R HA 0.083 4.423 4.340 -0.000 0.000 0.197 37 R C 0.570 177.071 176.300 0.334 0.000 0.943 37 R CA 0.474 56.687 56.100 0.187 0.000 1.038 37 R CB -0.083 30.300 30.300 0.139 0.000 0.957 37 R HN 0.218 nan 8.270 nan 0.000 0.484 38 S N -0.512 115.327 115.700 0.231 0.000 2.632 38 S HA 0.396 4.866 4.470 -0.000 0.000 0.271 38 S C -0.037 174.542 174.600 -0.036 0.000 1.260 38 S CA -0.749 57.538 58.200 0.145 0.000 1.010 38 S CB 1.467 64.690 63.200 0.040 0.000 0.965 38 S HN 0.133 nan 8.310 nan 0.000 0.534 39 T N 2.044 116.365 114.554 -0.388 0.000 2.882 39 T HA 0.406 4.756 4.350 -0.000 0.000 0.287 39 T C 0.340 174.926 174.700 -0.190 0.000 0.992 39 T CA -0.505 61.362 62.100 -0.389 0.000 1.076 39 T CB 0.220 68.662 68.868 -0.711 0.000 0.961 39 T HN 0.548 nan 8.240 nan 0.000 0.490 40 I N 2.572 123.090 120.570 -0.086 0.000 2.618 40 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 40 I C 0.322 176.396 176.117 -0.072 0.000 1.146 40 I CA -0.498 60.778 61.300 -0.040 0.000 1.425 40 I CB 0.437 38.459 38.000 0.037 0.000 1.383 40 I HN 0.246 nan 8.210 nan 0.000 0.562 41 V N 8.429 128.303 119.914 -0.067 0.000 2.583 41 V HA 0.067 4.187 4.120 -0.000 0.000 0.287 41 V C -1.286 174.782 176.094 -0.043 0.000 1.051 41 V CA -0.971 61.290 62.300 -0.065 0.000 1.010 41 V CB 0.871 32.655 31.823 -0.065 0.000 0.988 41 V HN 0.662 nan 8.190 nan 0.000 0.478 42 P HA -0.188 nan 4.420 nan 0.000 0.212 42 P C 1.392 178.681 177.300 -0.017 0.000 1.178 42 P CA 1.089 64.172 63.100 -0.029 0.000 0.915 42 P CB 0.227 31.910 31.700 -0.029 0.000 0.788 43 E N -1.252 118.942 120.200 -0.011 0.000 2.516 43 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 43 E C 0.852 177.474 176.600 0.038 0.000 1.069 43 E CA 0.209 56.612 56.400 0.005 0.000 0.876 43 E CB -0.383 29.320 29.700 0.005 0.000 0.843 43 E HN 0.032 nan 8.360 nan 0.000 0.530 44 M N 0.463 120.084 119.600 0.036 0.000 2.633 44 M HA 0.014 4.494 4.480 -0.000 0.000 0.226 44 M C 0.155 176.536 176.300 0.136 0.000 1.137 44 M CA 0.010 55.380 55.300 0.117 0.000 1.020 44 M CB -0.077 32.532 32.600 0.015 0.000 1.675 44 M HN -0.070 nan 8.290 nan 0.000 0.500 45 V N -1.423 118.492 119.914 0.002 0.000 2.763 45 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 45 V C 1.271 177.221 176.094 -0.240 0.000 1.059 45 V CA 0.202 62.437 62.300 -0.108 0.000 1.138 45 V CB -0.109 31.669 31.823 -0.075 0.000 0.940 45 V HN 0.732 nan 8.190 nan 0.000 0.489 46 G N 1.978 110.542 108.800 -0.393 0.000 2.175 46 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 46 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 46 G C 0.120 174.632 174.900 -0.647 0.000 0.982 46 G CA 0.332 45.167 45.100 -0.441 0.000 0.641 46 G HN 1.121 nan 8.290 nan 0.000 0.527 47 H N -0.060 118.746 119.070 -0.440 0.000 2.559 47 H HA 0.668 5.224 4.556 -0.000 0.000 0.343 47 H C -0.436 174.674 175.328 -0.363 0.000 1.209 47 H CA 0.439 56.317 56.048 -0.283 0.000 1.287 47 H CB 1.610 31.276 29.762 -0.160 0.000 1.650 47 H HN 0.076 nan 8.280 nan 0.000 0.567 48 T N 2.652 117.218 114.554 0.019 0.000 2.991 48 T HA 0.286 4.636 4.350 -0.000 0.000 0.347 48 T C 0.072 174.789 174.700 0.028 0.000 1.122 48 T CA -0.577 61.544 62.100 0.035 0.000 1.062 48 T CB -0.298 68.656 68.868 0.144 0.000 1.043 48 T HN 0.219 nan 8.240 nan 0.000 0.491 49 I N 2.657 123.230 120.570 0.005 0.000 2.337 49 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 49 I C 0.955 177.076 176.117 0.007 0.000 1.046 49 I CA -0.500 60.800 61.300 0.000 0.000 1.324 49 I CB 0.767 38.766 38.000 -0.001 0.000 1.409 49 I HN 0.625 nan 8.210 nan 0.000 0.494 50 A N 7.126 129.937 122.820 -0.016 0.000 2.981 50 A HA 0.373 4.693 4.320 -0.000 0.000 0.280 50 A C 0.248 177.831 177.584 -0.003 0.000 1.743 50 A CA -0.382 51.653 52.037 -0.005 0.000 1.430 50 A CB -0.896 18.069 19.000 -0.057 0.000 1.085 50 A HN 0.510 nan 8.150 nan 0.000 0.597 51 V N 2.843 122.764 119.914 0.011 0.000 2.521 51 V HA -0.013 4.107 4.120 -0.000 0.000 0.286 51 V C 0.480 176.565 176.094 -0.015 0.000 1.034 51 V CA -0.015 62.283 62.300 -0.004 0.000 1.045 51 V CB -0.307 31.533 31.823 0.028 0.000 0.974 51 V HN 0.691 nan 8.190 nan 0.000 0.480 52 Y N 5.046 125.193 120.300 -0.256 0.000 2.296 52 Y HA 0.223 4.773 4.550 -0.000 0.000 0.343 52 Y C 1.310 177.129 175.900 -0.134 0.000 1.292 52 Y CA 0.075 57.989 58.100 -0.310 0.000 1.490 52 Y CB 0.776 38.922 38.460 -0.524 0.000 1.359 52 Y HN 0.834 nan 8.280 nan 0.000 0.599 53 N N 0.281 118.661 118.700 -0.534 0.000 2.393 53 N HA 0.238 4.978 4.740 -0.000 0.000 0.256 53 N C 0.543 175.845 175.510 -0.347 0.000 1.449 53 N CA 0.215 53.093 53.050 -0.286 0.000 0.887 53 N CB 0.404 38.769 38.487 -0.204 0.000 1.374 53 N HN 0.902 nan 8.380 nan 0.000 0.503 54 G N 1.474 109.985 108.800 -0.482 0.000 2.417 54 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.233 54 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.233 54 G C 0.910 175.576 174.900 -0.390 0.000 1.103 54 G CA 1.068 46.042 45.100 -0.210 0.000 0.647 54 G HN 0.425 nan 8.290 nan 0.000 0.512 55 K N 0.774 120.841 120.400 -0.555 0.000 2.102 55 K HA 0.352 4.672 4.320 -0.000 0.000 0.206 55 K C 1.375 177.693 176.600 -0.469 0.000 1.031 55 K CA 1.859 57.928 56.287 -0.364 0.000 0.962 55 K CB -0.092 32.272 32.500 -0.227 0.000 0.811 55 K HN 0.860 nan 8.250 nan 0.000 0.453 56 Q N -2.073 117.327 119.800 -0.666 0.000 2.832 56 Q HA 0.266 4.606 4.340 -0.000 0.000 0.329 56 Q C -1.173 174.546 176.000 -0.467 0.000 0.816 56 Q CA -0.975 54.551 55.803 -0.461 0.000 0.804 56 Q CB 0.699 29.347 28.738 -0.150 0.000 1.376 56 Q HN 0.064 nan 8.270 nan 0.000 0.503 57 H N 1.128 120.203 119.070 0.009 0.000 2.782 57 H HA 0.329 4.885 4.556 0.000 0.000 0.285 57 H C -0.127 175.175 175.328 -0.043 0.000 1.093 57 H CA -0.239 55.791 56.048 -0.031 0.000 1.410 57 H CB 1.114 30.853 29.762 -0.038 0.000 1.439 57 H HN 0.480 nan 8.280 nan 0.000 0.469 58 V N 2.526 122.461 119.914 0.034 0.000 2.408 58 V HA 0.200 4.320 4.120 -0.000 0.000 0.267 58 V C -2.176 173.947 176.094 0.049 0.000 1.047 58 V CA -2.110 60.206 62.300 0.027 0.000 0.937 58 V CB 1.024 32.851 31.823 0.006 0.000 0.999 58 V HN 0.484 nan 8.190 nan 0.000 0.472 59 P HA 0.077 nan 4.420 nan 0.000 0.238 59 P C -0.068 177.276 177.300 0.073 0.000 1.729 59 P CA 0.365 63.501 63.100 0.060 0.000 1.055 59 P CB 0.517 32.250 31.700 0.055 0.000 1.980 60 V N 4.283 124.239 119.914 0.070 0.000 2.408 60 V HA 0.151 4.271 4.120 -0.000 0.000 0.267 60 V C 0.035 176.179 176.094 0.084 0.000 1.047 60 V CA -0.625 61.721 62.300 0.077 0.000 0.937 60 V CB -0.202 31.670 31.823 0.082 0.000 0.999 60 V HN 0.181 nan 8.190 nan 0.000 0.472 61 Y N 6.320 126.595 120.300 -0.042 0.000 2.188 61 Y HA 0.495 5.045 4.550 -0.000 0.000 0.360 61 Y C 0.207 176.053 175.900 -0.091 0.000 1.324 61 Y CA 0.175 58.243 58.100 -0.053 0.000 1.726 61 Y CB 1.004 39.427 38.460 -0.062 0.000 1.536 61 Y HN 0.693 nan 8.280 nan 0.000 0.628 62 I N 0.072 120.304 120.570 -0.564 0.000 2.994 62 I HA 0.490 4.660 4.170 -0.000 0.000 0.306 62 I C -0.643 175.305 176.117 -0.281 0.000 1.195 62 I CA -0.026 61.052 61.300 -0.371 0.000 1.001 62 I CB 2.228 40.039 38.000 -0.315 0.000 1.244 62 I HN 0.698 nan 8.210 nan 0.000 0.437 63 T N 1.904 116.366 114.554 -0.154 0.000 2.637 63 T HA 0.293 4.643 4.350 -0.000 0.000 0.303 63 T C 0.373 175.042 174.700 -0.052 0.000 1.288 63 T CA 0.318 62.378 62.100 -0.066 0.000 1.040 63 T CB 0.754 69.619 68.868 -0.005 0.000 1.644 63 T HN 0.716 nan 8.240 nan 0.000 0.480 64 E N 0.915 121.102 120.200 -0.023 0.000 2.051 64 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 64 E C 1.347 177.950 176.600 0.006 0.000 0.991 64 E CA 1.863 58.257 56.400 -0.010 0.000 0.799 64 E CB -0.431 29.268 29.700 -0.003 0.000 0.748 64 E HN 0.527 nan 8.360 nan 0.000 0.449 65 N N 1.440 120.148 118.700 0.013 0.000 2.142 65 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 65 N C 0.884 176.464 175.510 0.117 0.000 1.023 65 N CA 1.562 54.645 53.050 0.055 0.000 0.852 65 N CB -0.332 38.185 38.487 0.049 0.000 0.998 65 N HN 0.405 nan 8.380 nan 0.000 0.424 66 M N -0.218 119.411 119.600 0.049 0.000 2.557 66 M HA 0.320 4.800 4.480 -0.000 0.000 0.328 66 M C -0.537 175.844 176.300 0.135 0.000 1.423 66 M CA 0.040 55.410 55.300 0.117 0.000 1.418 66 M CB 0.677 33.045 32.600 -0.386 0.000 1.381 66 M HN -0.172 nan 8.290 nan 0.000 0.467 67 V N 2.267 122.290 119.914 0.181 0.000 3.474 67 V HA 0.158 4.278 4.120 -0.000 0.000 0.195 67 V C 1.999 178.087 176.094 -0.009 0.000 1.431 67 V CA 1.023 63.357 62.300 0.058 0.000 1.268 67 V CB 0.076 31.901 31.823 0.002 0.000 1.195 67 V HN 0.849 nan 8.190 nan 0.000 0.542 68 G N 0.638 109.365 108.800 -0.123 0.000 2.509 68 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 68 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 68 G C 0.621 175.357 174.900 -0.274 0.000 1.124 68 G CA 0.526 45.478 45.100 -0.246 0.000 0.776 68 G HN 0.545 nan 8.290 nan 0.000 0.547 69 H N 0.205 119.312 119.070 0.061 0.000 2.509 69 H HA 0.312 4.868 4.556 0.000 0.000 0.359 69 H C 0.231 175.573 175.328 0.023 0.000 1.253 69 H CA -0.420 55.648 56.048 0.034 0.000 1.373 69 H CB 0.824 30.585 29.762 -0.001 0.000 1.555 69 H HN -0.019 nan 8.280 nan 0.000 0.586 70 K N 0.890 121.367 120.400 0.129 0.000 2.118 70 K HA 0.115 4.435 4.320 -0.000 0.000 0.240 70 K C 1.631 178.285 176.600 0.090 0.000 1.035 70 K CA -0.504 55.841 56.287 0.096 0.000 0.899 70 K CB 0.676 33.245 32.500 0.114 0.000 1.085 70 K HN 0.465 nan 8.250 nan 0.000 0.498 71 L N 0.722 122.004 121.223 0.098 0.000 2.240 71 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 71 L C 2.120 179.040 176.870 0.083 0.000 1.106 71 L CA 1.299 56.212 54.840 0.122 0.000 0.793 71 L CB -0.488 41.628 42.059 0.096 0.000 0.927 71 L HN 0.866 nan 8.230 nan 0.000 0.446 72 G N -0.765 108.055 108.800 0.035 0.000 2.448 72 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 72 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 72 G C 1.380 176.222 174.900 -0.098 0.000 1.135 72 G CA 0.057 45.155 45.100 -0.004 0.000 0.784 72 G HN 0.234 nan 8.290 nan 0.000 0.543 73 E N 0.362 120.424 120.200 -0.231 0.000 2.130 73 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 73 E C 0.424 176.654 176.600 -0.618 0.000 0.998 73 E CA 0.758 56.837 56.400 -0.534 0.000 0.806 73 E CB -0.228 28.929 29.700 -0.905 0.000 0.738 73 E HN 0.547 nan 8.360 nan 0.000 0.459 74 F N -0.084 119.860 119.950 -0.010 0.000 2.848 74 F HA 0.488 5.015 4.527 -0.000 0.000 0.321 74 F C 0.016 175.809 175.800 -0.012 0.000 1.281 74 F CA -0.542 57.449 58.000 -0.016 0.000 1.209 74 F CB 0.743 39.739 39.000 -0.008 0.000 1.152 74 F HN -0.210 nan 8.300 nan 0.000 0.521 75 A N 1.494 124.354 122.820 0.066 0.000 2.512 75 A HA 0.576 4.896 4.320 -0.000 0.000 0.290 75 A C -3.001 174.575 177.584 -0.013 0.000 1.041 75 A CA -1.179 50.876 52.037 0.031 0.000 0.911 75 A CB 1.016 20.032 19.000 0.027 0.000 1.407 75 A HN 0.013 nan 8.150 nan 0.000 0.398 76 P HA 0.233 nan 4.420 nan 0.000 0.276 76 P C 0.729 177.999 177.300 -0.050 0.000 1.230 76 P CA 0.259 63.338 63.100 -0.036 0.000 0.776 76 P CB 1.148 32.829 31.700 -0.032 0.000 0.888 77 T N 0.085 114.613 114.554 -0.044 0.000 3.001 77 T HA 0.218 4.568 4.350 -0.000 0.000 0.251 77 T C 0.751 175.429 174.700 -0.036 0.000 1.040 77 T CA -0.073 62.000 62.100 -0.046 0.000 0.985 77 T CB 0.301 69.151 68.868 -0.030 0.000 1.011 77 T HN 0.304 nan 8.240 nan 0.000 0.509 78 R N 1.024 121.508 120.500 -0.026 0.000 2.740 78 R HA 0.567 4.907 4.340 -0.000 0.000 0.282 78 R C -0.892 175.411 176.300 0.005 0.000 0.969 78 R CA -0.655 55.441 56.100 -0.008 0.000 0.918 78 R CB 1.622 31.922 30.300 0.001 0.000 1.175 78 R HN 0.063 nan 8.270 nan 0.000 0.464 79 T N 2.438 117.010 114.554 0.029 0.000 2.901 79 T HA 0.044 4.394 4.350 -0.000 0.000 0.301 79 T C -0.553 174.238 174.700 0.153 0.000 1.012 79 T CA 0.351 62.489 62.100 0.063 0.000 1.135 79 T CB -0.003 68.898 68.868 0.054 0.000 0.936 79 T HN 0.643 nan 8.240 nan 0.000 0.539 80 Y N 2.652 122.943 120.300 -0.015 0.000 2.978 80 Y HA -0.237 4.313 4.550 0.000 0.000 0.142 80 Y C -0.408 175.486 175.900 -0.011 0.000 1.837 80 Y CA 0.214 58.307 58.100 -0.011 0.000 0.947 80 Y CB -0.812 37.643 38.460 -0.010 0.000 1.519 80 Y HN 0.626 nan 8.280 nan 0.000 0.359 81 R N 0.000 120.356 120.500 -0.239 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.954 56.100 -0.243 0.000 0.921 81 R CB 0.000 30.232 30.300 -0.114 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535