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 1qwh_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE XXEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANXX XXXRYTIAAL DATA SEQUENCE LSPYSYSTTA VVT 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.193 177.300 -0.179 0.000 1.155 11 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 11 P CB 0.000 31.727 31.700 0.045 0.000 0.726 12 L N 1.457 122.485 121.223 -0.324 0.000 2.381 12 L HA 0.804 5.145 4.340 0.001 0.000 0.274 12 L C -0.883 175.860 176.870 -0.211 0.000 0.988 12 L CA -0.504 54.133 54.840 -0.339 0.000 0.824 12 L CB 2.056 43.732 42.059 -0.639 0.000 1.263 12 L HN 0.130 nan 8.230 nan 0.000 0.410 13 M N 4.922 124.416 119.600 -0.176 0.000 2.501 13 M HA 0.717 5.198 4.480 0.001 0.000 0.293 13 M C -1.893 174.286 176.300 -0.202 0.000 1.192 13 M CA -0.676 54.478 55.300 -0.243 0.000 0.886 13 M CB 2.222 34.647 32.600 -0.292 0.000 1.710 13 M HN 0.388 nan 8.290 nan 0.000 0.457 14 V N 3.569 123.350 119.914 -0.222 0.000 2.604 14 V HA 0.577 4.698 4.120 0.001 0.000 0.305 14 V C -0.870 175.121 176.094 -0.173 0.000 1.043 14 V CA -0.747 61.457 62.300 -0.160 0.000 0.888 14 V CB 2.043 33.791 31.823 -0.125 0.000 0.995 14 V HN 0.803 nan 8.190 nan 0.000 0.429 15 K N 3.328 123.647 120.400 -0.134 0.000 2.397 15 K HA 0.811 5.132 4.320 0.001 0.000 0.253 15 K C -1.916 174.620 176.600 -0.106 0.000 0.932 15 K CA -0.461 55.756 56.287 -0.117 0.000 0.795 15 K CB 2.190 34.634 32.500 -0.094 0.000 1.159 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.497 125.339 119.914 -0.120 0.000 2.638 16 V HA 0.475 4.596 4.120 0.001 0.000 0.306 16 V C -0.571 175.438 176.094 -0.141 0.000 1.052 16 V CA -0.904 61.307 62.300 -0.148 0.000 0.885 16 V CB 1.590 33.278 31.823 -0.226 0.000 0.999 16 V HN 0.705 nan 8.190 nan 0.000 0.424 17 L N 3.039 124.200 121.223 -0.104 0.000 2.333 17 L HA 0.660 5.001 4.340 0.001 0.000 0.269 17 L C -0.736 176.105 176.870 -0.049 0.000 1.010 17 L CA -0.571 54.232 54.840 -0.062 0.000 0.818 17 L CB 2.205 44.259 42.059 -0.009 0.000 1.306 17 L HN 0.588 nan 8.230 nan 0.000 0.430 18 D N 1.216 121.617 120.400 0.001 0.000 2.392 18 D HA 0.349 4.990 4.640 0.001 0.000 0.228 18 D C 0.424 176.839 176.300 0.192 0.000 1.074 18 D CA -0.370 53.696 54.000 0.110 0.000 0.838 18 D CB 2.176 43.056 40.800 0.132 0.000 1.067 18 D HN 0.595 nan 8.370 nan 0.000 0.511 19 A N 3.319 126.293 122.820 0.257 0.000 2.167 19 A HA 0.009 4.329 4.320 0.001 0.000 0.214 19 A C 1.914 179.621 177.584 0.204 0.000 1.151 19 A CA 0.575 52.732 52.037 0.201 0.000 0.735 19 A CB 0.091 19.205 19.000 0.189 0.000 0.802 19 A HN 0.483 nan 8.150 nan 0.000 0.467 20 V N -0.403 119.689 119.914 0.298 0.000 2.379 20 V HA -0.105 4.016 4.120 0.001 0.000 0.243 20 V C 2.423 178.630 176.094 0.189 0.000 1.035 20 V CA 1.759 64.204 62.300 0.242 0.000 1.035 20 V CB -0.553 31.470 31.823 0.334 0.000 0.673 20 V HN 0.508 nan 8.190 nan 0.000 0.457 21 R N -0.073 120.551 120.500 0.206 0.000 2.254 21 R HA 0.239 4.580 4.340 0.001 0.000 0.195 21 R C 1.327 177.691 176.300 0.106 0.000 0.957 21 R CA 0.653 56.838 56.100 0.142 0.000 1.024 21 R CB 0.224 30.611 30.300 0.145 0.000 0.952 21 R HN 0.557 nan 8.270 nan 0.000 0.484 22 G N 2.196 111.061 108.800 0.108 0.000 2.324 22 G HA2 -0.268 3.693 3.960 0.001 0.000 0.292 22 G HA3 -0.268 3.693 3.960 0.001 0.000 0.292 22 G C -0.205 174.732 174.900 0.062 0.000 1.079 22 G CA 0.542 45.688 45.100 0.077 0.000 1.026 22 G HN 0.443 nan 8.290 nan 0.000 0.506 23 S N -1.176 114.563 115.700 0.065 0.000 2.596 23 S HA 0.883 5.354 4.470 0.001 0.000 0.270 23 S C -2.954 171.663 174.600 0.028 0.000 1.155 23 S CA -1.115 57.114 58.200 0.048 0.000 0.827 23 S CB 3.030 66.267 63.200 0.062 0.000 1.130 23 S HN 0.284 nan 8.310 nan 0.000 0.467 24 P HA 0.269 nan 4.420 nan 0.000 0.267 24 P C -0.713 176.564 177.300 -0.039 0.000 1.200 24 P CA 0.054 63.141 63.100 -0.022 0.000 0.772 24 P CB 0.143 31.835 31.700 -0.014 0.000 0.855 25 A N 4.433 127.167 122.820 -0.144 0.000 2.316 25 A HA 0.438 4.759 4.320 0.001 0.000 0.311 25 A C 0.363 177.841 177.584 -0.177 0.000 1.339 25 A CA -0.615 51.243 52.037 -0.299 0.000 0.960 25 A CB -0.699 17.832 19.000 -0.781 0.000 1.152 25 A HN 0.446 nan 8.150 nan 0.000 0.547 26 I N 2.135 122.720 120.570 0.024 0.000 2.440 26 I HA 0.216 4.387 4.170 0.001 0.000 0.294 26 I C 0.299 176.455 176.117 0.065 0.000 0.995 26 I CA -0.523 60.795 61.300 0.031 0.000 1.306 26 I CB 0.817 38.844 38.000 0.046 0.000 1.407 26 I HN 0.723 nan 8.210 nan 0.000 0.501 27 N N 2.252 120.960 118.700 0.014 0.000 2.747 27 N HA -0.133 4.608 4.740 0.001 0.000 0.249 27 N C -0.746 174.781 175.510 0.027 0.000 1.107 27 N CA 0.354 53.414 53.050 0.018 0.000 0.707 27 N CB -1.107 37.400 38.487 0.033 0.000 1.054 27 N HN 0.274 nan 8.380 nan 0.000 0.555 28 V N 0.627 120.523 119.914 -0.030 0.000 2.488 28 V HA 0.502 4.622 4.120 0.001 0.000 0.277 28 V C 1.138 177.197 176.094 -0.059 0.000 1.046 28 V CA -0.593 61.669 62.300 -0.063 0.000 0.986 28 V CB 1.383 33.075 31.823 -0.218 0.000 0.989 28 V HN 0.372 nan 8.190 nan 0.000 0.475 29 A N 5.522 128.330 122.820 -0.021 0.000 2.401 29 A HA 0.620 4.941 4.320 0.001 0.000 0.259 29 A C -0.347 177.213 177.584 -0.040 0.000 1.103 29 A CA -0.197 51.820 52.037 -0.034 0.000 0.789 29 A CB 0.436 19.466 19.000 0.050 0.000 1.035 29 A HN 0.718 nan 8.150 nan 0.000 0.491 30 V N 3.670 123.499 119.914 -0.141 0.000 2.638 30 V HA 0.399 4.519 4.120 0.001 0.000 0.306 30 V C -0.966 174.966 176.094 -0.270 0.000 1.052 30 V CA -0.529 61.704 62.300 -0.112 0.000 0.885 30 V CB 1.682 33.437 31.823 -0.113 0.000 0.999 30 V HN 1.000 nan 8.190 nan 0.000 0.424 31 H N 1.884 120.900 119.070 -0.090 0.000 2.529 31 H HA 0.744 5.301 4.556 0.002 0.000 0.348 31 H C -0.659 174.504 175.328 -0.276 0.000 1.079 31 H CA -0.525 55.387 56.048 -0.226 0.000 1.198 31 H CB 2.093 31.713 29.762 -0.236 0.000 1.521 31 H HN 0.454 nan 8.280 nan 0.000 0.514 32 V N 4.268 124.019 119.914 -0.271 0.000 2.513 32 V HA 0.444 4.565 4.120 0.001 0.000 0.299 32 V C -0.710 175.226 176.094 -0.263 0.000 1.035 32 V CA -0.672 61.578 62.300 -0.082 0.000 0.889 32 V CB 0.834 32.751 31.823 0.156 0.000 0.988 32 V HN 0.540 nan 8.190 nan 0.000 0.440 33 F N 2.393 122.469 119.950 0.210 0.000 2.593 33 F HA 0.730 5.258 4.527 0.002 0.000 0.320 33 F C 0.104 176.036 175.800 0.220 0.000 1.060 33 F CA -0.837 57.316 58.000 0.255 0.000 0.940 33 F CB 1.992 41.111 39.000 0.199 0.000 1.268 33 F HN 0.302 nan 8.300 nan 0.000 0.475 34 R N 1.519 122.223 120.500 0.341 0.000 2.599 34 R HA 0.404 4.745 4.340 0.001 0.000 0.295 34 R C -1.017 175.278 176.300 -0.008 0.000 0.963 34 R CA -0.935 55.096 56.100 -0.115 0.000 0.883 34 R CB 1.696 31.755 30.300 -0.402 0.000 1.171 34 R HN 0.717 nan 8.270 nan 0.000 0.450 35 K N 2.552 122.780 120.400 -0.286 0.000 2.339 35 K HA 0.263 4.584 4.320 0.001 0.000 0.286 35 K C -0.555 175.802 176.600 -0.406 0.000 1.050 35 K CA -0.112 55.791 56.287 -0.639 0.000 0.956 35 K CB 1.055 33.001 32.500 -0.925 0.000 0.990 35 K HN 0.658 nan 8.250 nan 0.000 0.475 36 A N 3.328 125.946 122.820 -0.336 0.000 2.272 36 A HA 0.422 4.743 4.320 0.001 0.000 0.275 36 A C 1.119 178.573 177.584 -0.217 0.000 1.096 36 A CA 0.350 52.260 52.037 -0.212 0.000 0.822 36 A CB 0.506 19.424 19.000 -0.138 0.000 1.088 36 A HN 0.938 nan 8.150 nan 0.000 0.495 37 A N 0.005 122.736 122.820 -0.150 0.000 2.024 37 A HA -0.121 4.199 4.320 0.001 0.000 0.220 37 A C 1.215 178.720 177.584 -0.131 0.000 1.164 37 A CA 2.074 54.033 52.037 -0.130 0.000 0.643 37 A CB -0.716 18.230 19.000 -0.091 0.000 0.806 37 A HN 0.881 nan 8.150 nan 0.000 0.451 38 D N -2.169 118.153 120.400 -0.129 0.000 2.325 38 D HA 0.152 4.793 4.640 0.001 0.000 0.234 38 D C -0.207 175.997 176.300 -0.160 0.000 1.122 38 D CA 0.467 54.395 54.000 -0.119 0.000 0.850 38 D CB -0.175 40.573 40.800 -0.088 0.000 0.921 38 D HN 0.276 nan 8.370 nan 0.000 0.513 39 D N -0.805 119.454 120.400 -0.234 0.000 3.028 39 D HA -0.161 4.480 4.640 0.001 0.000 0.207 39 D C -0.036 176.003 176.300 -0.435 0.000 1.100 39 D CA 1.516 55.317 54.000 -0.332 0.000 0.995 39 D CB -1.880 38.782 40.800 -0.230 0.000 1.108 39 D HN 0.590 nan 8.370 nan 0.000 0.421 40 T N -3.030 111.322 114.554 -0.337 0.000 2.874 40 T HA 0.459 4.809 4.350 0.001 0.000 0.281 40 T C 0.197 174.645 174.700 -0.420 0.000 0.994 40 T CA -0.583 61.337 62.100 -0.300 0.000 1.015 40 T CB 1.037 69.840 68.868 -0.109 0.000 1.028 40 T HN 0.161 nan 8.240 nan 0.000 0.523 41 W N 1.039 122.296 121.300 -0.072 0.000 2.316 41 W HA 0.417 5.077 4.660 0.000 0.000 0.308 41 W C 0.414 176.987 176.519 0.091 0.000 1.106 41 W CA -0.728 56.589 57.345 -0.046 0.000 1.262 41 W CB 0.709 30.023 29.460 -0.243 0.000 1.233 41 W HN 0.629 nan 8.180 nan 0.000 0.447 42 E N 4.578 125.004 120.200 0.377 0.000 2.197 42 E HA 0.231 4.582 4.350 0.001 0.000 0.281 42 E C -2.177 174.711 176.600 0.479 0.000 0.995 42 E CA -1.996 54.605 56.400 0.335 0.000 0.808 42 E CB 1.109 30.923 29.700 0.191 0.000 1.093 42 E HN -0.054 nan 8.360 nan 0.000 0.394 43 P HA -0.085 nan 4.420 nan 0.000 0.264 43 P C -0.716 176.695 177.300 0.185 0.000 1.183 43 P CA 0.502 63.711 63.100 0.181 0.000 0.763 43 P CB 0.331 32.105 31.700 0.123 0.000 0.807 44 F N 2.964 122.870 119.950 -0.072 0.000 2.531 44 F HA 0.596 5.123 4.527 0.001 0.000 0.273 44 F C 0.071 175.851 175.800 -0.033 0.000 0.960 44 F CA 0.588 58.598 58.000 0.016 0.000 1.207 44 F CB 0.417 39.497 39.000 0.134 0.000 1.012 44 F HN 0.399 nan 8.300 nan 0.000 0.738 45 A N -0.302 122.497 122.820 -0.034 0.000 2.586 45 A HA 0.667 4.988 4.320 0.001 0.000 0.291 45 A C -1.150 176.338 177.584 -0.160 0.000 1.062 45 A CA 0.075 52.029 52.037 -0.138 0.000 0.666 45 A CB 0.585 19.510 19.000 -0.124 0.000 1.281 45 A HN 0.602 nan 8.150 nan 0.000 0.421 46 S N -1.005 114.577 115.700 -0.197 0.000 2.611 46 S HA 0.975 5.445 4.470 0.001 0.000 0.268 46 S C -0.203 174.250 174.600 -0.244 0.000 1.156 46 S CA 0.076 58.091 58.200 -0.310 0.000 0.817 46 S CB 1.009 63.891 63.200 -0.530 0.000 1.122 46 S HN 2.738 nan 8.310 nan 0.000 0.466 47 G N 0.183 108.820 108.800 -0.271 0.000 2.340 47 G HA2 0.565 4.525 3.960 0.001 0.000 0.299 47 G HA3 0.565 4.525 3.960 0.001 0.000 0.299 47 G C -2.381 172.422 174.900 -0.162 0.000 1.291 47 G CA -0.903 44.091 45.100 -0.178 0.000 0.841 47 G HN 0.738 nan 8.290 nan 0.000 0.500 48 K N 0.270 120.607 120.400 -0.105 0.000 2.375 48 K HA 0.622 4.943 4.320 0.001 0.000 0.249 48 K C 0.035 176.594 176.600 -0.068 0.000 0.942 48 K CA -0.663 55.575 56.287 -0.082 0.000 0.806 48 K CB 2.124 34.592 32.500 -0.054 0.000 1.227 48 K HN 0.812 nan 8.250 nan 0.000 0.430 49 T N -0.814 113.697 114.554 -0.073 0.000 2.932 49 T HA 0.067 4.418 4.350 0.001 0.000 0.312 49 T C 0.795 175.473 174.700 -0.036 0.000 1.071 49 T CA -0.669 61.391 62.100 -0.067 0.000 1.128 49 T CB 0.815 69.625 68.868 -0.097 0.000 0.984 49 T HN 0.586 nan 8.240 nan 0.000 0.549 50 S N 1.553 117.241 115.700 -0.019 0.000 2.625 50 S HA 0.196 4.667 4.470 0.001 0.000 0.262 50 S C 1.090 175.687 174.600 -0.004 0.000 1.223 50 S CA -0.751 57.448 58.200 -0.002 0.000 0.993 50 S CB 0.248 63.461 63.200 0.021 0.000 1.051 50 S HN 0.785 nan 8.310 nan 0.000 0.562 51 E N 0.497 120.698 120.200 0.002 0.000 2.338 51 E HA -0.086 4.265 4.350 0.001 0.000 0.197 51 E C 1.606 178.208 176.600 0.004 0.000 1.007 51 E CA 1.163 57.566 56.400 0.004 0.000 0.849 51 E CB -0.205 29.497 29.700 0.004 0.000 0.774 51 E HN 0.758 nan 8.360 nan 0.000 0.506 52 S N -0.992 114.712 115.700 0.006 0.000 2.605 52 S HA 0.228 4.699 4.470 0.001 0.000 0.217 52 S C 1.444 176.040 174.600 -0.007 0.000 0.958 52 S CA 0.214 58.418 58.200 0.007 0.000 0.919 52 S CB 0.599 63.812 63.200 0.021 0.000 0.780 52 S HN 0.303 nan 8.310 nan 0.000 0.507 53 G N 0.599 109.385 108.800 -0.024 0.000 2.148 53 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 53 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 53 G C -0.286 174.572 174.900 -0.071 0.000 0.981 53 G CA 0.273 45.336 45.100 -0.061 0.000 0.670 53 G HN 0.620 nan 8.290 nan 0.000 0.528 54 E N -1.013 119.163 120.200 -0.040 0.000 2.221 54 E HA 0.708 5.059 4.350 0.001 0.000 0.268 54 E C -0.923 175.633 176.600 -0.074 0.000 0.933 54 E CA -1.085 55.270 56.400 -0.075 0.000 0.809 54 E CB 2.246 31.951 29.700 0.008 0.000 1.190 54 E HN 0.216 nan 8.360 nan 0.000 0.406 55 L N 2.453 123.563 121.223 -0.190 0.000 2.406 55 L HA 0.364 4.705 4.340 0.001 0.000 0.270 55 L C -1.567 175.154 176.870 -0.249 0.000 0.982 55 L CA -0.205 54.551 54.840 -0.138 0.000 0.843 55 L CB 0.824 42.807 42.059 -0.126 0.000 1.225 55 L HN 0.548 nan 8.230 nan 0.000 0.412 56 H N 2.643 121.673 119.070 -0.067 0.000 2.615 56 H HA 0.750 5.307 4.556 0.001 0.000 0.346 56 H C 0.862 176.146 175.328 -0.073 0.000 1.200 56 H CA 0.011 56.019 56.048 -0.067 0.000 1.264 56 H CB 1.766 31.495 29.762 -0.055 0.000 1.699 56 H HN 0.771 nan 8.280 nan 0.000 0.567 57 G N 0.263 109.099 108.800 0.060 0.000 2.160 57 G HA2 -0.283 3.678 3.960 0.001 0.000 0.251 57 G HA3 -0.283 3.678 3.960 0.001 0.000 0.251 57 G C 0.833 175.705 174.900 -0.047 0.000 1.008 57 G CA 0.616 45.716 45.100 0.001 0.000 0.724 57 G HN 0.514 nan 8.290 nan 0.000 0.514 58 L N -1.044 120.137 121.223 -0.071 0.000 2.093 58 L HA 0.190 4.531 4.340 0.001 0.000 0.208 58 L C 1.784 178.597 176.870 -0.094 0.000 1.085 58 L CA 2.014 56.804 54.840 -0.085 0.000 0.755 58 L CB -0.112 41.901 42.059 -0.077 0.000 0.904 58 L HN 0.477 nan 8.230 nan 0.000 0.435 59 T N -2.562 111.941 114.554 -0.086 0.000 2.647 59 T HA 0.454 4.805 4.350 0.001 0.000 0.295 59 T C -0.648 174.033 174.700 -0.033 0.000 1.126 59 T CA -0.095 61.973 62.100 -0.055 0.000 1.040 59 T CB 1.520 70.451 68.868 0.105 0.000 1.472 59 T HN 0.186 nan 8.240 nan 0.000 0.500 64 F N 4.695 124.768 119.950 0.205 0.000 2.659 64 F HA 0.263 4.790 4.527 0.001 0.000 0.360 64 F C 0.239 176.083 175.800 0.074 0.000 1.218 64 F CA -0.611 57.461 58.000 0.120 0.000 1.317 64 F CB -0.141 38.853 39.000 -0.011 0.000 1.697 64 F HN -0.070 nan 8.300 nan 0.000 0.637 65 V N 0.012 119.945 119.914 0.031 0.000 3.264 65 V HA 0.303 4.424 4.120 0.001 0.000 0.304 65 V C 0.527 176.528 176.094 -0.155 0.000 1.086 65 V CA -1.165 61.108 62.300 -0.045 0.000 1.090 65 V CB 0.536 32.375 31.823 0.026 0.000 1.112 65 V HN 0.409 nan 8.190 nan 0.000 0.472 66 E N 0.923 121.054 120.200 -0.115 0.000 2.437 66 E HA 0.468 4.819 4.350 0.001 0.000 0.263 66 E C 0.360 176.892 176.600 -0.113 0.000 1.030 66 E CA 0.997 57.331 56.400 -0.110 0.000 0.934 66 E CB 0.548 30.211 29.700 -0.060 0.000 0.943 66 E HN 1.234 nan 8.360 nan 0.000 0.444 67 G N 1.376 110.098 108.800 -0.130 0.000 2.337 67 G HA2 0.179 4.140 3.960 0.001 0.000 0.298 67 G HA3 0.179 4.140 3.960 0.001 0.000 0.298 67 G C -1.345 173.364 174.900 -0.319 0.000 1.335 67 G CA -1.085 43.853 45.100 -0.269 0.000 0.875 67 G HN 0.387 nan 8.290 nan 0.000 0.579 68 I N 0.692 121.012 120.570 -0.416 0.000 2.336 68 I HA 0.484 4.655 4.170 0.001 0.000 0.292 68 I C -0.756 175.084 176.117 -0.461 0.000 0.991 68 I CA -0.623 60.495 61.300 -0.303 0.000 1.227 68 I CB 1.230 39.140 38.000 -0.150 0.000 1.366 68 I HN 0.411 nan 8.210 nan 0.000 0.466 69 Y N 4.897 124.971 120.300 -0.376 0.000 2.485 69 Y HA 0.489 5.039 4.550 0.002 0.000 0.345 69 Y C -0.054 175.700 175.900 -0.244 0.000 0.998 69 Y CA -0.842 57.053 58.100 -0.341 0.000 1.059 69 Y CB 1.904 39.939 38.460 -0.709 0.000 1.234 69 Y HN 0.380 nan 8.280 nan 0.000 0.461 70 K N 1.981 122.402 120.400 0.036 0.000 2.376 70 K HA 0.695 5.016 4.320 0.001 0.000 0.257 70 K C -2.047 174.632 176.600 0.131 0.000 0.939 70 K CA -0.595 55.623 56.287 -0.115 0.000 0.809 70 K CB 1.399 33.412 32.500 -0.812 0.000 1.121 70 K HN 0.540 nan 8.250 nan 0.000 0.425 71 V N 3.973 123.987 119.914 0.166 0.000 2.347 71 V HA 0.250 4.370 4.120 0.001 0.000 0.280 71 V C -0.386 175.771 176.094 0.105 0.000 1.021 71 V CA -0.691 61.708 62.300 0.165 0.000 0.847 71 V CB 1.219 33.154 31.823 0.185 0.000 0.990 71 V HN 0.818 nan 8.190 nan 0.000 0.444 72 E N 5.187 125.460 120.200 0.123 0.000 2.134 72 E HA 0.536 4.887 4.350 0.001 0.000 0.278 72 E C -1.132 175.498 176.600 0.050 0.000 0.959 72 E CA -0.552 55.881 56.400 0.055 0.000 0.783 72 E CB 1.171 30.882 29.700 0.018 0.000 1.095 72 E HN 0.650 nan 8.360 nan 0.000 0.399 73 I N 3.903 124.480 120.570 0.012 0.000 2.339 73 I HA 0.111 4.282 4.170 0.001 0.000 0.290 73 I C -0.135 175.988 176.117 0.009 0.000 0.994 73 I CA -0.692 60.593 61.300 -0.025 0.000 1.191 73 I CB 1.366 39.303 38.000 -0.105 0.000 1.343 73 I HN 0.503 nan 8.210 nan 0.000 0.458 74 D N 5.099 125.520 120.400 0.034 0.000 2.608 74 D HA 0.003 4.644 4.640 0.001 0.000 0.224 74 D C 1.506 177.841 176.300 0.059 0.000 1.123 74 D CA -0.043 54.003 54.000 0.077 0.000 1.030 74 D CB 0.538 41.395 40.800 0.095 0.000 1.093 74 D HN 0.673 nan 8.370 nan 0.000 0.497 75 T N -0.270 114.322 114.554 0.063 0.000 2.821 75 T HA -0.174 4.177 4.350 0.001 0.000 0.267 75 T C 1.816 176.649 174.700 0.222 0.000 1.046 75 T CA 0.843 62.992 62.100 0.081 0.000 1.139 75 T CB -0.011 68.937 68.868 0.133 0.000 0.871 75 T HN 0.263 nan 8.240 nan 0.000 0.454 76 K N 1.000 121.540 120.400 0.234 0.000 2.057 76 K HA -0.080 4.241 4.320 0.001 0.000 0.207 76 K C 2.580 179.297 176.600 0.196 0.000 1.049 76 K CA 1.496 57.934 56.287 0.250 0.000 0.931 76 K CB -0.344 32.250 32.500 0.157 0.000 0.714 76 K HN 0.343 nan 8.250 nan 0.000 0.440 77 S N 0.020 115.801 115.700 0.135 0.000 2.382 77 S HA -0.173 4.297 4.470 0.001 0.000 0.228 77 S C 1.554 176.197 174.600 0.072 0.000 1.027 77 S CA 1.245 59.502 58.200 0.095 0.000 0.991 77 S CB -0.439 62.808 63.200 0.079 0.000 0.823 77 S HN 0.428 nan 8.310 nan 0.000 0.469 78 Y N 0.823 121.067 120.300 -0.094 0.000 2.114 78 Y HA -0.183 4.367 4.550 0.001 0.000 0.284 78 Y C 1.862 177.633 175.900 -0.214 0.000 1.143 78 Y CA 1.376 59.334 58.100 -0.235 0.000 1.135 78 Y CB -0.579 37.612 38.460 -0.448 0.000 0.980 78 Y HN 0.279 nan 8.280 nan 0.000 0.499 79 W N 0.779 122.120 121.300 0.068 0.000 2.388 79 W HA -0.116 4.544 4.660 0.001 0.000 0.294 79 W C 2.394 178.883 176.519 -0.050 0.000 1.212 79 W CA 1.218 58.556 57.345 -0.012 0.000 1.271 79 W CB -0.204 29.324 29.460 0.113 0.000 1.126 79 W HN -0.083 nan 8.180 nan 0.000 0.535 80 K N 0.235 120.746 120.400 0.185 0.000 2.063 80 K HA -0.163 4.158 4.320 0.001 0.000 0.208 80 K C 2.217 178.831 176.600 0.024 0.000 1.048 80 K CA 1.551 57.897 56.287 0.099 0.000 0.928 80 K CB -0.563 31.986 32.500 0.083 0.000 0.713 80 K HN 0.116 nan 8.250 nan 0.000 0.442 81 A N 0.760 123.552 122.820 -0.048 0.000 2.121 81 A HA -0.061 4.259 4.320 0.001 0.000 0.218 81 A C 1.787 179.302 177.584 -0.115 0.000 1.154 81 A CA 1.062 53.045 52.037 -0.090 0.000 0.679 81 A CB -0.310 18.613 19.000 -0.128 0.000 0.795 81 A HN 0.185 nan 8.150 nan 0.000 0.458 82 L N -1.446 119.699 121.223 -0.130 0.000 2.607 82 L HA 0.231 4.572 4.340 0.001 0.000 0.228 82 L C 1.465 178.353 176.870 0.030 0.000 1.123 82 L CA 0.419 55.216 54.840 -0.072 0.000 0.890 82 L CB -0.087 41.915 42.059 -0.096 0.000 1.103 82 L HN 0.520 nan 8.230 nan 0.000 0.468 83 G N 1.680 110.508 108.800 0.047 0.000 2.246 83 G HA2 -0.281 3.680 3.960 0.001 0.000 0.273 83 G HA3 -0.281 3.680 3.960 0.001 0.000 0.273 83 G C -0.091 174.863 174.900 0.089 0.000 1.055 83 G CA 0.050 45.187 45.100 0.060 0.000 0.851 83 G HN 0.324 nan 8.290 nan 0.000 0.500 84 I N 0.606 121.263 120.570 0.145 0.000 2.436 84 I HA 0.311 4.482 4.170 0.001 0.000 0.289 84 I C 0.502 176.695 176.117 0.128 0.000 1.010 84 I CA -0.788 60.592 61.300 0.134 0.000 1.098 84 I CB 2.058 40.171 38.000 0.189 0.000 1.266 84 I HN 0.047 nan 8.210 nan 0.000 0.434 85 S N 7.927 123.677 115.700 0.084 0.000 2.481 85 S HA 0.199 4.669 4.470 0.001 0.000 0.282 85 S C -2.119 172.541 174.600 0.101 0.000 1.243 85 S CA -0.622 57.643 58.200 0.109 0.000 1.078 85 S CB 0.022 63.297 63.200 0.125 0.000 0.916 85 S HN 0.402 nan 8.310 nan 0.000 0.495 86 P HA 0.384 nan 4.420 nan 0.000 0.287 86 P C 0.269 177.435 177.300 -0.224 0.000 1.290 86 P CA -0.779 62.279 63.100 -0.069 0.000 0.889 86 P CB 0.970 32.754 31.700 0.140 0.000 1.190 87 F N 0.633 120.160 119.950 -0.704 0.000 2.243 87 F HA 0.150 4.678 4.527 0.002 0.000 0.287 87 F C 0.871 176.373 175.800 -0.497 0.000 1.067 87 F CA 0.866 58.309 58.000 -0.929 0.000 1.304 87 F CB -0.584 37.480 39.000 -1.559 0.000 1.087 87 F HN 0.285 nan 8.300 nan 0.000 0.513 88 H N 0.530 119.506 119.070 -0.157 0.000 2.551 88 H HA 0.168 4.725 4.556 0.001 0.000 0.358 88 H C 1.200 176.437 175.328 -0.151 0.000 1.151 88 H CA -0.111 55.838 56.048 -0.165 0.000 1.374 88 H CB 0.698 30.539 29.762 0.133 0.000 1.473 88 H HN 0.052 nan 8.280 nan 0.000 0.574 89 E N 1.274 121.414 120.200 -0.100 0.000 2.106 89 E HA -0.079 4.272 4.350 0.001 0.000 0.192 89 E C 0.365 177.002 176.600 0.061 0.000 0.984 89 E CA 1.226 57.590 56.400 -0.062 0.000 0.806 89 E CB 0.122 29.747 29.700 -0.125 0.000 0.750 89 E HN 0.762 nan 8.360 nan 0.000 0.458 90 H N -3.435 115.670 119.070 0.058 0.000 2.935 90 H HA 0.596 5.152 4.556 0.001 0.000 0.297 90 H C -1.438 173.823 175.328 -0.111 0.000 1.423 90 H CA -0.748 55.291 56.048 -0.013 0.000 1.161 90 H CB 0.734 30.484 29.762 -0.020 0.000 1.841 90 H HN -0.056 nan 8.280 nan 0.000 0.506 91 A N 1.226 123.978 122.820 -0.113 0.000 2.288 91 A HA 0.426 4.747 4.320 0.001 0.000 0.320 91 A C -0.277 177.296 177.584 -0.019 0.000 1.217 91 A CA -0.607 51.194 52.037 -0.394 0.000 0.840 91 A CB 0.789 19.178 19.000 -1.019 0.000 1.179 91 A HN 0.608 nan 8.150 nan 0.000 0.504 92 E N 1.159 121.416 120.200 0.096 0.000 2.179 92 E HA 0.550 4.901 4.350 0.001 0.000 0.275 92 E C -1.319 175.340 176.600 0.100 0.000 0.945 92 E CA -0.563 55.904 56.400 0.111 0.000 0.792 92 E CB 2.072 31.842 29.700 0.116 0.000 1.125 92 E HN 0.399 nan 8.360 nan 0.000 0.397 93 V N 3.808 123.783 119.914 0.103 0.000 2.443 93 V HA 0.312 4.433 4.120 0.001 0.000 0.293 93 V C -0.625 175.613 176.094 0.240 0.000 1.021 93 V CA -0.777 61.627 62.300 0.173 0.000 0.848 93 V CB 1.705 33.630 31.823 0.171 0.000 0.998 93 V HN 0.387 nan 8.190 nan 0.000 0.424 94 V N 6.556 126.620 119.914 0.250 0.000 2.487 94 V HA 0.755 4.875 4.120 0.001 0.000 0.298 94 V C -0.581 175.734 176.094 0.367 0.000 1.028 94 V CA -0.520 61.916 62.300 0.228 0.000 0.860 94 V CB 1.393 33.300 31.823 0.141 0.000 0.991 94 V HN 0.838 nan 8.190 nan 0.000 0.427 95 F N 1.111 121.171 119.950 0.184 0.000 2.713 95 F HA 0.766 5.294 4.527 0.001 0.000 0.311 95 F C -0.540 175.373 175.800 0.189 0.000 1.141 95 F CA -0.884 57.222 58.000 0.177 0.000 0.939 95 F CB 1.499 40.611 39.000 0.188 0.000 1.325 95 F HN 0.225 nan 8.300 nan 0.000 0.453 96 T N 2.071 116.786 114.554 0.269 0.000 2.799 96 T HA 0.704 5.055 4.350 0.001 0.000 0.286 96 T C -0.075 174.788 174.700 0.272 0.000 0.973 96 T CA -0.214 61.963 62.100 0.129 0.000 1.035 96 T CB 1.158 70.092 68.868 0.109 0.000 0.932 96 T HN 0.911 nan 8.240 nan 0.000 0.469 97 A N 4.139 127.010 122.820 0.086 0.000 2.363 97 A HA 0.604 4.925 4.320 0.001 0.000 0.270 97 A C 0.407 178.009 177.584 0.030 0.000 1.121 97 A CA -0.493 51.527 52.037 -0.029 0.000 0.800 97 A CB 0.251 18.853 19.000 -0.665 0.000 1.052 97 A HN 0.735 nan 8.150 nan 0.000 0.493 105 Y N 2.022 122.292 120.300 -0.050 0.000 2.334 105 Y HA 0.370 4.921 4.550 0.001 0.000 0.336 105 Y C 0.105 175.916 175.900 -0.149 0.000 0.960 105 Y CA -0.376 57.663 58.100 -0.102 0.000 1.164 105 Y CB 2.531 40.931 38.460 -0.100 0.000 1.155 105 Y HN 0.341 nan 8.280 nan 0.000 0.478 106 T N 5.438 119.962 114.554 -0.049 0.000 2.770 106 T HA 0.454 4.805 4.350 0.001 0.000 0.283 106 T C -0.330 174.312 174.700 -0.097 0.000 0.988 106 T CA -0.517 61.534 62.100 -0.081 0.000 0.957 106 T CB 0.404 69.222 68.868 -0.082 0.000 0.930 106 T HN 0.241 nan 8.240 nan 0.000 0.443 107 I N 3.669 124.177 120.570 -0.103 0.000 2.291 107 I HA 0.453 4.624 4.170 0.001 0.000 0.290 107 I C 0.648 176.718 176.117 -0.078 0.000 1.050 107 I CA -0.889 60.353 61.300 -0.096 0.000 1.245 107 I CB 0.155 38.106 38.000 -0.082 0.000 1.405 107 I HN 0.635 nan 8.210 nan 0.000 0.478 108 A N 5.728 128.511 122.820 -0.062 0.000 2.303 108 A HA 0.907 5.228 4.320 0.001 0.000 0.317 108 A C -0.133 177.434 177.584 -0.028 0.000 1.149 108 A CA -0.393 51.614 52.037 -0.050 0.000 0.822 108 A CB 1.132 20.109 19.000 -0.040 0.000 1.131 108 A HN 0.810 nan 8.150 nan 0.000 0.493 109 A N 1.068 123.869 122.820 -0.033 0.000 2.486 109 A HA 0.667 4.987 4.320 0.001 0.000 0.300 109 A C -1.467 176.119 177.584 0.004 0.000 1.048 109 A CA -0.406 51.628 52.037 -0.005 0.000 0.696 109 A CB 1.337 20.305 19.000 -0.052 0.000 1.278 109 A HN 1.639 nan 8.150 nan 0.000 0.405 110 L N 2.602 123.865 121.223 0.065 0.000 2.343 110 L HA 0.706 5.047 4.340 0.001 0.000 0.278 110 L C -1.473 175.499 176.870 0.170 0.000 0.996 110 L CA -0.251 54.642 54.840 0.087 0.000 0.831 110 L CB 1.081 43.191 42.059 0.084 0.000 1.232 110 L HN 0.613 nan 8.230 nan 0.000 0.413 111 L N 4.436 125.777 121.223 0.197 0.000 2.313 111 L HA 0.669 5.010 4.340 0.001 0.000 0.283 111 L C -0.086 177.133 176.870 0.581 0.000 1.013 111 L CA -0.339 54.730 54.840 0.381 0.000 0.816 111 L CB 1.751 43.978 42.059 0.281 0.000 1.236 111 L HN 0.621 nan 8.230 nan 0.000 0.419 112 S N 2.432 118.437 115.700 0.508 0.000 2.638 112 S HA 0.467 4.938 4.470 0.001 0.000 0.302 112 S C -1.994 172.580 174.600 -0.043 0.000 1.096 112 S CA -1.063 57.293 58.200 0.261 0.000 0.953 112 S CB 2.352 65.636 63.200 0.140 0.000 1.107 112 S HN 0.366 nan 8.310 nan 0.000 0.503 113 P HA -0.030 nan 4.420 nan 0.000 0.216 113 P C 0.035 177.271 177.300 -0.107 0.000 1.150 113 P CA 1.287 63.926 63.100 -0.768 0.000 0.837 113 P CB 0.086 31.437 31.700 -0.582 0.000 0.786 114 Y N -2.003 118.244 120.300 -0.087 0.000 2.660 114 Y HA 0.471 5.021 4.550 0.001 0.000 0.254 114 Y C 0.487 176.430 175.900 0.071 0.000 1.176 114 Y CA -0.137 57.947 58.100 -0.027 0.000 1.195 114 Y CB 0.630 38.999 38.460 -0.151 0.000 1.190 114 Y HN -0.197 nan 8.280 nan 0.000 0.535 115 S N 0.077 115.944 115.700 0.277 0.000 2.537 115 S HA 0.629 5.100 4.470 0.001 0.000 0.271 115 S C -1.782 172.965 174.600 0.245 0.000 1.148 115 S CA -0.491 57.828 58.200 0.198 0.000 0.868 115 S CB 0.673 63.925 63.200 0.087 0.000 1.115 115 S HN 0.185 nan 8.310 nan 0.000 0.461 116 Y N 0.347 120.694 120.300 0.079 0.000 2.597 116 Y HA 0.845 5.395 4.550 0.001 0.000 0.340 116 Y C -0.577 175.334 175.900 0.019 0.000 1.097 116 Y CA -0.892 57.238 58.100 0.050 0.000 1.037 116 Y CB 0.966 39.436 38.460 0.017 0.000 1.305 116 Y HN 0.632 nan 8.280 nan 0.000 0.463 117 S N 0.539 116.366 115.700 0.211 0.000 2.600 117 S HA 0.822 5.293 4.470 0.001 0.000 0.300 117 S C -0.971 173.748 174.600 0.198 0.000 1.087 117 S CA -0.590 57.687 58.200 0.129 0.000 0.965 117 S CB 1.944 65.180 63.200 0.061 0.000 1.089 117 S HN 1.058 nan 8.310 nan 0.000 0.496 118 T N 1.053 115.695 114.554 0.146 0.000 2.916 118 T HA 0.674 5.025 4.350 0.001 0.000 0.298 118 T C -1.370 173.360 174.700 0.049 0.000 1.031 118 T CA -0.245 61.916 62.100 0.102 0.000 0.993 118 T CB 1.531 70.478 68.868 0.132 0.000 1.045 118 T HN 0.769 nan 8.240 nan 0.000 0.454 119 T N 3.189 117.752 114.554 0.015 0.000 2.886 119 T HA 0.724 5.075 4.350 0.001 0.000 0.292 119 T C -0.581 174.095 174.700 -0.040 0.000 1.012 119 T CA -0.587 61.508 62.100 -0.008 0.000 0.982 119 T CB 1.506 70.368 68.868 -0.010 0.000 1.018 119 T HN 0.848 nan 8.240 nan 0.000 0.451 120 A N 2.708 125.493 122.820 -0.058 0.000 2.260 120 A HA 0.660 4.981 4.320 0.001 0.000 0.308 120 A C -0.210 177.309 177.584 -0.107 0.000 1.254 120 A CA -0.537 51.437 52.037 -0.106 0.000 0.874 120 A CB 0.228 19.149 19.000 -0.132 0.000 1.153 120 A HN 0.691 nan 8.150 nan 0.000 0.527 121 V N 4.210 124.055 119.914 -0.115 0.000 2.311 121 V HA 0.329 4.450 4.120 0.001 0.000 0.275 121 V C -0.318 175.677 176.094 -0.165 0.000 1.022 121 V CA -0.412 61.821 62.300 -0.111 0.000 0.830 121 V CB 0.987 32.763 31.823 -0.079 0.000 1.012 121 V HN 0.576 nan 8.190 nan 0.000 0.452 122 V N 5.164 124.955 119.914 -0.205 0.000 2.350 122 V HA 0.691 4.812 4.120 0.001 0.000 0.285 122 V C 0.359 176.329 176.094 -0.207 0.000 1.014 122 V CA -0.143 61.962 62.300 -0.325 0.000 0.831 122 V CB 1.656 33.207 31.823 -0.454 0.000 1.000 122 V HN 1.017 nan 8.190 nan 0.000 0.433 123 T N 0.000 114.455 114.554 -0.165 0.000 3.816 123 T HA 0.000 4.351 4.350 0.001 0.000 0.228 123 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 123 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658