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 2h1x_1_A DATA FIRST_RESID 7 DATA SEQUENCE SPLSTHVLNI AQGVPGANMT IVLHRLDPVS SAWNILTTGI TNDDGRCPGL DATA SEQUENCE ITKENFIAGV YKMRFETGKY WDALGETCFY PYVEIVFTIT NTSQHYHVPL DATA SEQUENCE LLSRFSYSTY RGS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.584 174.600 -0.027 0.000 1.055 7 S CA 0.000 58.291 58.200 0.151 0.000 1.107 7 S CB 0.000 63.239 63.200 0.066 0.000 0.593 8 P HA 0.293 nan 4.420 nan 0.000 0.249 8 P C -0.060 176.865 177.300 -0.625 0.000 1.229 8 P CA -0.006 62.982 63.100 -0.186 0.000 0.788 8 P CB 0.045 31.639 31.700 -0.177 0.000 1.072 9 L N 0.562 121.421 121.223 -0.606 0.000 2.376 9 L HA 0.533 4.849 4.340 -0.040 0.000 0.275 9 L C -0.438 176.272 176.870 -0.267 0.000 0.987 9 L CA -0.583 53.916 54.840 -0.568 0.000 0.828 9 L CB 1.908 43.596 42.059 -0.618 0.000 1.249 9 L HN -0.122 nan 8.230 nan 0.000 0.409 10 S N 2.173 117.762 115.700 -0.185 0.000 2.632 10 S HA 0.909 5.355 4.470 -0.040 0.000 0.289 10 S C -0.459 174.095 174.600 -0.077 0.000 1.115 10 S CA -0.559 57.657 58.200 0.027 0.000 0.889 10 S CB 2.013 65.404 63.200 0.319 0.000 1.116 10 S HN 0.737 nan 8.310 nan 0.000 0.486 11 T N -0.543 113.986 114.554 -0.042 0.000 2.865 11 T HA 0.558 4.884 4.350 -0.040 0.000 0.294 11 T C -2.021 172.710 174.700 0.052 0.000 1.119 11 T CA -0.519 61.490 62.100 -0.152 0.000 1.007 11 T CB 1.483 70.358 68.868 0.012 0.000 1.225 11 T HN 0.864 nan 8.240 nan 0.000 0.515 12 H N 0.859 119.862 119.070 -0.112 0.000 3.149 12 H HA 0.569 5.100 4.556 -0.041 0.000 0.334 12 H C -1.647 173.645 175.328 -0.059 0.000 1.000 12 H CA -0.716 55.341 56.048 0.015 0.000 1.415 12 H CB 1.319 31.177 29.762 0.160 0.000 1.819 12 H HN 0.397 nan 8.280 nan 0.000 0.486 13 V N 7.053 127.003 119.914 0.060 0.000 2.370 13 V HA 0.269 4.365 4.120 -0.040 0.000 0.279 13 V C -0.099 175.854 176.094 -0.235 0.000 1.029 13 V CA -0.490 61.720 62.300 -0.150 0.000 0.870 13 V CB 1.268 32.996 31.823 -0.158 0.000 0.984 13 V HN 0.512 nan 8.190 nan 0.000 0.451 14 L N 4.476 125.531 121.223 -0.279 0.000 2.325 14 L HA 0.499 4.815 4.340 -0.040 0.000 0.281 14 L C 0.220 177.023 176.870 -0.110 0.000 1.004 14 L CA -0.394 54.309 54.840 -0.229 0.000 0.823 14 L CB 1.598 43.506 42.059 -0.253 0.000 1.236 14 L HN 0.512 nan 8.230 nan 0.000 0.415 15 N N 4.315 122.984 118.700 -0.052 0.000 2.448 15 N HA 0.122 4.838 4.740 -0.040 0.000 0.250 15 N C 0.836 176.415 175.510 0.115 0.000 1.136 15 N CA -0.167 52.925 53.050 0.070 0.000 0.953 15 N CB 0.721 39.262 38.487 0.090 0.000 1.251 15 N HN 0.705 nan 8.380 nan 0.000 0.502 16 I N 0.534 121.184 120.570 0.133 0.000 3.251 16 I HA 0.109 4.255 4.170 -0.040 0.000 0.277 16 I C 1.455 177.657 176.117 0.142 0.000 1.268 16 I CA 0.278 61.644 61.300 0.110 0.000 1.449 16 I CB -0.004 38.049 38.000 0.088 0.000 1.083 16 I HN 0.264 nan 8.210 nan 0.000 0.464 17 A N 1.241 124.191 122.820 0.217 0.000 1.968 17 A HA -0.092 4.204 4.320 -0.040 0.000 0.217 17 A C 2.225 179.914 177.584 0.175 0.000 1.169 17 A CA 1.330 53.492 52.037 0.208 0.000 0.638 17 A CB -0.331 18.839 19.000 0.283 0.000 0.812 17 A HN 0.658 nan 8.150 nan 0.000 0.446 18 Q N -2.203 117.704 119.800 0.179 0.000 2.246 18 Q HA 0.275 4.591 4.340 -0.040 0.000 0.222 18 Q C 0.819 176.874 176.000 0.091 0.000 0.851 18 Q CA 0.269 56.151 55.803 0.132 0.000 0.945 18 Q CB 0.679 29.501 28.738 0.139 0.000 1.122 18 Q HN 0.805 nan 8.270 nan 0.000 0.508 19 G N 1.773 110.623 108.800 0.084 0.000 2.221 19 G HA2 -0.245 3.691 3.960 -0.040 0.000 0.265 19 G HA3 -0.245 3.691 3.960 -0.040 0.000 0.265 19 G C 0.076 175.007 174.900 0.051 0.000 1.041 19 G CA 0.554 45.689 45.100 0.059 0.000 0.807 19 G HN 0.371 nan 8.290 nan 0.000 0.502 20 V N -4.412 115.533 119.914 0.052 0.000 3.130 20 V HA 0.948 5.044 4.120 -0.040 0.000 0.310 20 V C -2.574 173.539 176.094 0.032 0.000 1.158 20 V CA -2.852 59.477 62.300 0.048 0.000 1.029 20 V CB 2.180 34.035 31.823 0.053 0.000 1.057 20 V HN 0.036 nan 8.190 nan 0.000 0.436 21 P HA 0.354 nan 4.420 nan 0.000 0.272 21 P C 0.108 177.413 177.300 0.008 0.000 1.223 21 P CA 0.328 63.444 63.100 0.027 0.000 0.784 21 P CB 0.561 32.334 31.700 0.121 0.000 0.923 22 G N 1.291 110.047 108.800 -0.074 0.000 2.448 22 G HA2 0.473 4.408 3.960 -0.040 0.000 0.309 22 G HA3 0.473 4.408 3.960 -0.040 0.000 0.309 22 G C -0.187 174.687 174.900 -0.044 0.000 1.027 22 G CA -0.182 44.815 45.100 -0.172 0.000 1.104 22 G HN 0.605 nan 8.290 nan 0.000 0.428 23 A N 3.048 125.939 122.820 0.117 0.000 2.310 23 A HA 0.619 4.915 4.320 -0.040 0.000 0.299 23 A C 0.913 178.580 177.584 0.138 0.000 1.147 23 A CA -0.508 51.587 52.037 0.096 0.000 0.818 23 A CB 0.177 19.221 19.000 0.073 0.000 1.096 23 A HN 0.943 nan 8.150 nan 0.000 0.495 24 N N -1.034 117.713 118.700 0.078 0.000 2.776 24 N HA -0.141 4.575 4.740 -0.040 0.000 0.250 24 N C -0.304 175.271 175.510 0.108 0.000 1.112 24 N CA 1.070 54.164 53.050 0.074 0.000 0.733 24 N CB -1.260 37.261 38.487 0.056 0.000 1.097 24 N HN 0.777 nan 8.380 nan 0.000 0.558 25 M N 1.043 120.691 119.600 0.082 0.000 2.180 25 M HA 0.148 4.604 4.480 -0.040 0.000 0.358 25 M C -0.186 176.130 176.300 0.026 0.000 1.233 25 M CA 0.000 55.335 55.300 0.058 0.000 1.114 25 M CB 0.601 33.148 32.600 -0.089 0.000 1.594 25 M HN 0.052 nan 8.290 nan 0.000 0.467 26 T N 6.251 120.821 114.554 0.027 0.000 2.834 26 T HA 0.386 4.712 4.350 -0.040 0.000 0.298 26 T C -0.101 174.559 174.700 -0.066 0.000 0.966 26 T CA 0.086 62.175 62.100 -0.019 0.000 1.141 26 T CB -0.019 68.840 68.868 -0.015 0.000 0.905 26 T HN 0.506 nan 8.240 nan 0.000 0.535 27 I N 3.076 123.564 120.570 -0.136 0.000 2.465 27 I HA 0.440 4.586 4.170 -0.040 0.000 0.291 27 I C -0.612 175.363 176.117 -0.236 0.000 1.014 27 I CA -1.087 60.041 61.300 -0.287 0.000 1.093 27 I CB 2.089 39.875 38.000 -0.357 0.000 1.267 27 I HN 0.270 nan 8.210 nan 0.000 0.431 28 V N 6.585 126.348 119.914 -0.252 0.000 2.409 28 V HA 0.348 4.443 4.120 -0.040 0.000 0.291 28 V C -0.353 175.596 176.094 -0.242 0.000 1.020 28 V CA -0.662 61.495 62.300 -0.239 0.000 0.848 28 V CB 1.832 33.527 31.823 -0.212 0.000 0.990 28 V HN 0.417 nan 8.190 nan 0.000 0.430 29 L N 5.481 126.564 121.223 -0.233 0.000 2.292 29 L HA 0.660 4.975 4.340 -0.040 0.000 0.284 29 L C -0.415 176.342 176.870 -0.189 0.000 1.065 29 L CA 0.558 55.337 54.840 -0.102 0.000 0.806 29 L CB 0.728 42.779 42.059 -0.012 0.000 1.175 29 L HN 0.712 nan 8.230 nan 0.000 0.431 30 H N 3.199 122.257 119.070 -0.021 0.000 2.834 30 H HA 0.723 5.253 4.556 -0.044 0.000 0.369 30 H C -0.916 174.476 175.328 0.107 0.000 1.174 30 H CA -0.886 55.180 56.048 0.029 0.000 1.165 30 H CB 1.394 31.118 29.762 -0.063 0.000 1.820 30 H HN 0.551 nan 8.280 nan 0.000 0.558 31 R N 1.556 122.202 120.500 0.243 0.000 2.686 31 R HA 0.397 4.713 4.340 -0.040 0.000 0.283 31 R C -1.416 174.897 176.300 0.021 0.000 0.978 31 R CA -1.125 54.942 56.100 -0.055 0.000 0.897 31 R CB 1.614 31.681 30.300 -0.389 0.000 1.192 31 R HN 0.526 nan 8.270 nan 0.000 0.457 32 L N 3.307 124.365 121.223 -0.274 0.000 2.410 32 L HA 0.148 4.464 4.340 -0.040 0.000 0.273 32 L C -0.151 176.462 176.870 -0.428 0.000 1.152 32 L CA 0.460 54.873 54.840 -0.712 0.000 0.855 32 L CB 0.745 42.236 42.059 -0.948 0.000 1.129 32 L HN 0.580 nan 8.230 nan 0.000 0.463 33 D N 6.904 127.073 120.400 -0.386 0.000 2.383 33 D HA 0.083 4.699 4.640 -0.040 0.000 0.252 33 D C -1.678 174.472 176.300 -0.251 0.000 1.166 33 D CA -1.326 52.523 54.000 -0.251 0.000 0.879 33 D CB 1.652 42.336 40.800 -0.195 0.000 1.164 33 D HN 0.434 nan 8.370 nan 0.000 0.462 34 P HA -0.140 nan 4.420 nan 0.000 0.220 34 P C 1.326 178.541 177.300 -0.141 0.000 1.148 34 P CA 0.464 63.465 63.100 -0.166 0.000 0.803 34 P CB 0.569 32.192 31.700 -0.128 0.000 0.782 35 V N -0.375 119.464 119.914 -0.126 0.000 2.581 35 V HA 0.044 4.140 4.120 -0.040 0.000 0.240 35 V C 1.333 177.361 176.094 -0.109 0.000 1.054 35 V CA 1.341 63.580 62.300 -0.102 0.000 1.076 35 V CB -0.093 31.683 31.823 -0.078 0.000 0.748 35 V HN 0.232 nan 8.190 nan 0.000 0.474 36 S N 0.089 115.716 115.700 -0.123 0.000 2.707 36 S HA 0.237 4.683 4.470 -0.040 0.000 0.276 36 S C 0.938 175.428 174.600 -0.184 0.000 1.179 36 S CA 0.265 58.390 58.200 -0.126 0.000 0.992 36 S CB 1.259 64.396 63.200 -0.106 0.000 1.030 36 S HN 0.694 nan 8.310 nan 0.000 0.554 37 S N -0.345 115.247 115.700 -0.180 0.000 2.671 37 S HA 0.470 4.916 4.470 -0.040 0.000 0.220 37 S C 0.605 174.983 174.600 -0.371 0.000 0.951 37 S CA -0.262 57.787 58.200 -0.252 0.000 0.932 37 S CB -0.829 62.275 63.200 -0.159 0.000 0.777 37 S HN 1.056 nan 8.310 nan 0.000 0.508 38 A N 0.813 123.446 122.820 -0.313 0.000 2.252 38 A HA 0.708 5.004 4.320 -0.040 0.000 0.305 38 A C -0.860 176.500 177.584 -0.372 0.000 1.097 38 A CA -0.947 50.938 52.037 -0.254 0.000 0.849 38 A CB 0.375 19.320 19.000 -0.091 0.000 1.142 38 A HN 0.616 nan 8.150 nan 0.000 0.499 39 W N 0.427 121.699 121.300 -0.047 0.000 2.573 39 W HA 0.428 5.074 4.660 -0.023 0.000 0.326 39 W C -0.271 176.258 176.519 0.016 0.000 1.049 39 W CA -0.461 56.867 57.345 -0.030 0.000 1.220 39 W CB 1.368 30.798 29.460 -0.051 0.000 1.373 39 W HN 0.560 nan 8.180 nan 0.000 0.507 40 N N 3.594 122.447 118.700 0.254 0.000 2.419 40 N HA 0.369 5.085 4.740 -0.040 0.000 0.277 40 N C -0.577 175.017 175.510 0.141 0.000 1.006 40 N CA -0.529 52.604 53.050 0.139 0.000 0.923 40 N CB 1.626 40.142 38.487 0.048 0.000 1.140 40 N HN 0.267 nan 8.380 nan 0.000 0.488 41 I N 2.788 123.384 120.570 0.042 0.000 2.533 41 I HA -0.089 4.057 4.170 -0.040 0.000 0.284 41 I C 1.093 177.151 176.117 -0.098 0.000 1.109 41 I CA -0.189 61.019 61.300 -0.154 0.000 1.412 41 I CB 0.786 38.671 38.000 -0.191 0.000 1.396 41 I HN 0.352 nan 8.210 nan 0.000 0.543 42 L N 4.565 125.721 121.223 -0.111 0.000 2.286 42 L HA 0.195 4.511 4.340 -0.040 0.000 0.203 42 L C 0.880 177.717 176.870 -0.055 0.000 1.068 42 L CA 1.225 56.044 54.840 -0.034 0.000 0.811 42 L CB -0.110 41.976 42.059 0.045 0.000 0.989 42 L HN 0.742 nan 8.230 nan 0.000 0.467 43 T N -1.666 112.824 114.554 -0.106 0.000 2.827 43 T HA 0.470 4.796 4.350 -0.040 0.000 0.328 43 T C -1.216 173.402 174.700 -0.136 0.000 1.598 43 T CA -0.183 61.861 62.100 -0.093 0.000 1.043 43 T CB 1.211 70.047 68.868 -0.053 0.000 1.447 43 T HN 0.086 nan 8.240 nan 0.000 0.491 44 T N 0.730 115.218 114.554 -0.110 0.000 2.824 44 T HA 0.824 5.150 4.350 -0.040 0.000 0.282 44 T C 0.308 174.955 174.700 -0.087 0.000 0.993 44 T CA -0.335 61.695 62.100 -0.116 0.000 0.967 44 T CB 1.470 70.276 68.868 -0.103 0.000 0.960 44 T HN 0.995 nan 8.240 nan 0.000 0.441 45 G N 1.900 110.644 108.800 -0.094 0.000 2.816 45 G HA2 0.757 4.693 3.960 -0.040 0.000 0.288 45 G HA3 0.757 4.693 3.960 -0.040 0.000 0.288 45 G C -1.312 173.553 174.900 -0.058 0.000 1.334 45 G CA -1.132 43.926 45.100 -0.070 0.000 0.978 45 G HN 0.824 nan 8.290 nan 0.000 0.493 46 I N 0.965 121.513 120.570 -0.037 0.000 2.607 46 I HA 0.283 4.429 4.170 -0.040 0.000 0.290 46 I C 0.342 176.455 176.117 -0.007 0.000 1.129 46 I CA -0.666 60.624 61.300 -0.018 0.000 1.042 46 I CB 1.340 39.334 38.000 -0.009 0.000 1.242 46 I HN 0.657 nan 8.210 nan 0.000 0.421 47 T N 1.990 116.548 114.554 0.005 0.000 2.919 47 T HA 0.246 4.572 4.350 -0.040 0.000 0.302 47 T C 0.364 175.077 174.700 0.021 0.000 1.031 47 T CA -0.628 61.483 62.100 0.017 0.000 1.127 47 T CB 0.701 69.584 68.868 0.024 0.000 0.952 47 T HN 0.663 nan 8.240 nan 0.000 0.540 48 N N 1.754 120.466 118.700 0.021 0.000 2.322 48 N HA 0.133 4.849 4.740 -0.040 0.000 0.270 48 N C 0.416 175.945 175.510 0.031 0.000 1.286 48 N CA -0.661 52.401 53.050 0.019 0.000 0.948 48 N CB -0.079 38.414 38.487 0.010 0.000 1.164 48 N HN 0.511 nan 8.380 nan 0.000 0.551 49 D N -1.584 118.832 120.400 0.027 0.000 2.263 49 D HA -0.134 4.482 4.640 -0.040 0.000 0.208 49 D C 0.303 176.631 176.300 0.047 0.000 0.971 49 D CA 1.164 55.184 54.000 0.034 0.000 0.867 49 D CB -0.270 40.544 40.800 0.025 0.000 0.929 49 D HN 0.651 nan 8.370 nan 0.000 0.492 50 D N -0.900 119.527 120.400 0.045 0.000 2.328 50 D HA 0.121 4.737 4.640 -0.040 0.000 0.221 50 D C 1.220 177.597 176.300 0.129 0.000 1.072 50 D CA 0.514 54.554 54.000 0.067 0.000 0.850 50 D CB -0.092 40.718 40.800 0.016 0.000 0.922 50 D HN 0.162 nan 8.370 nan 0.000 0.516 51 G N 0.961 109.826 108.800 0.109 0.000 2.153 51 G HA2 -0.328 3.608 3.960 -0.040 0.000 0.252 51 G HA3 -0.328 3.608 3.960 -0.040 0.000 0.252 51 G C 0.409 175.410 174.900 0.169 0.000 0.994 51 G CA 0.255 45.440 45.100 0.141 0.000 0.698 51 G HN 0.392 nan 8.290 nan 0.000 0.521 52 R N -1.526 119.022 120.500 0.079 0.000 2.828 52 R HA 0.701 5.016 4.340 -0.040 0.000 0.264 52 R C -0.528 175.786 176.300 0.023 0.000 1.022 52 R CA -0.327 55.797 56.100 0.041 0.000 1.021 52 R CB 1.810 32.090 30.300 -0.033 0.000 1.163 52 R HN 0.299 nan 8.270 nan 0.000 0.494 53 C N 3.035 122.344 119.300 0.015 0.000 3.188 53 C HA 0.397 4.833 4.460 -0.040 0.000 0.230 53 C C -2.483 172.500 174.990 -0.012 0.000 1.239 53 C CA -2.090 56.925 59.018 -0.006 0.000 1.494 53 C CB -0.232 27.496 27.740 -0.021 0.000 1.798 53 C HN 0.565 nan 8.230 nan 0.000 0.458 54 P HA 0.311 nan 4.420 nan 0.000 0.268 54 P C 0.688 177.978 177.300 -0.017 0.000 1.205 54 P CA 1.382 64.475 63.100 -0.011 0.000 0.771 54 P CB 0.455 32.147 31.700 -0.013 0.000 0.858 55 G N 2.098 110.888 108.800 -0.017 0.000 2.298 55 G HA2 -0.270 3.665 3.960 -0.040 0.000 0.287 55 G HA3 -0.270 3.665 3.960 -0.040 0.000 0.287 55 G C 0.652 175.533 174.900 -0.030 0.000 1.075 55 G CA 0.016 45.104 45.100 -0.021 0.000 0.960 55 G HN 0.516 nan 8.290 nan 0.000 0.502 56 L N -1.323 119.872 121.223 -0.046 0.000 2.083 56 L HA 0.313 4.629 4.340 -0.040 0.000 0.209 56 L C 1.559 178.404 176.870 -0.042 0.000 1.083 56 L CA 1.398 56.205 54.840 -0.055 0.000 0.752 56 L CB 0.033 42.045 42.059 -0.077 0.000 0.899 56 L HN 0.595 nan 8.230 nan 0.000 0.433 57 I N -1.950 118.589 120.570 -0.052 0.000 2.908 57 I HA 0.146 4.291 4.170 -0.040 0.000 0.300 57 I C -0.341 175.770 176.117 -0.008 0.000 1.385 57 I CA -0.648 60.644 61.300 -0.014 0.000 1.004 57 I CB 2.419 40.422 38.000 0.005 0.000 1.309 57 I HN -0.114 nan 8.210 nan 0.000 0.449 58 T N 1.315 115.894 114.554 0.041 0.000 2.918 58 T HA 0.305 4.630 4.350 -0.040 0.000 0.283 58 T C 0.766 175.527 174.700 0.102 0.000 1.001 58 T CA -0.546 61.585 62.100 0.052 0.000 1.041 58 T CB 1.766 70.666 68.868 0.052 0.000 1.028 58 T HN 0.628 nan 8.240 nan 0.000 0.511 59 K N 0.665 121.124 120.400 0.100 0.000 2.063 59 K HA -0.122 4.174 4.320 -0.040 0.000 0.208 59 K C 2.095 178.795 176.600 0.167 0.000 1.048 59 K CA 1.692 58.071 56.287 0.153 0.000 0.928 59 K CB -0.454 32.115 32.500 0.115 0.000 0.713 59 K HN 0.779 nan 8.250 nan 0.000 0.442 60 E N -0.501 119.768 120.200 0.115 0.000 2.106 60 E HA -0.147 4.179 4.350 -0.040 0.000 0.192 60 E C 1.395 178.060 176.600 0.108 0.000 0.984 60 E CA 1.027 57.484 56.400 0.095 0.000 0.806 60 E CB -0.107 29.632 29.700 0.065 0.000 0.750 60 E HN 0.293 nan 8.360 nan 0.000 0.458 61 N N 0.017 118.796 118.700 0.131 0.000 2.422 61 N HA -0.091 4.625 4.740 -0.040 0.000 0.181 61 N C -0.113 175.542 175.510 0.243 0.000 1.080 61 N CA -0.001 53.138 53.050 0.148 0.000 0.893 61 N CB 0.008 38.570 38.487 0.125 0.000 0.973 61 N HN -0.034 nan 8.380 nan 0.000 0.456 62 F N 3.108 123.105 119.950 0.078 0.000 2.678 62 F HA 0.251 4.755 4.527 -0.038 0.000 0.358 62 F C 0.275 176.140 175.800 0.107 0.000 1.256 62 F CA -1.297 56.747 58.000 0.074 0.000 1.278 62 F CB -0.978 38.023 39.000 0.001 0.000 1.681 62 F HN -0.035 nan 8.300 nan 0.000 0.661 63 I N 0.961 121.542 120.570 0.019 0.000 2.713 63 I HA 0.657 4.803 4.170 -0.040 0.000 0.300 63 I C 0.531 176.556 176.117 -0.153 0.000 1.009 63 I CA -1.043 60.211 61.300 -0.075 0.000 1.305 63 I CB 0.746 38.739 38.000 -0.011 0.000 1.430 63 I HN 0.341 nan 8.210 nan 0.000 0.546 64 A N 3.380 126.105 122.820 -0.158 0.000 2.520 64 A HA 0.605 4.901 4.320 -0.040 0.000 0.235 64 A C 0.599 178.138 177.584 -0.075 0.000 1.065 64 A CA 0.730 52.688 52.037 -0.132 0.000 0.764 64 A CB -0.656 18.289 19.000 -0.092 0.000 1.002 64 A HN 1.509 nan 8.150 nan 0.000 0.502 65 G N -0.917 107.853 108.800 -0.050 0.000 2.351 65 G HA2 0.440 4.376 3.960 -0.040 0.000 0.279 65 G HA3 0.440 4.376 3.960 -0.040 0.000 0.279 65 G C -1.393 173.448 174.900 -0.098 0.000 1.297 65 G CA -0.075 44.951 45.100 -0.124 0.000 0.886 65 G HN 1.339 nan 8.290 nan 0.000 0.493 66 V N 0.935 120.713 119.914 -0.226 0.000 2.417 66 V HA 0.690 4.786 4.120 -0.040 0.000 0.291 66 V C -0.808 175.145 176.094 -0.235 0.000 1.024 66 V CA -0.449 61.764 62.300 -0.146 0.000 0.861 66 V CB 0.833 32.588 31.823 -0.113 0.000 0.985 66 V HN 0.620 nan 8.190 nan 0.000 0.436 67 Y N 2.728 122.841 120.300 -0.310 0.000 2.621 67 Y HA 0.705 5.237 4.550 -0.031 0.000 0.334 67 Y C 0.164 175.796 175.900 -0.446 0.000 1.074 67 Y CA -0.938 56.943 58.100 -0.365 0.000 1.149 67 Y CB 2.047 40.070 38.460 -0.728 0.000 1.302 67 Y HN 0.479 nan 8.280 nan 0.000 0.501 68 K N 1.872 122.172 120.400 -0.167 0.000 2.581 68 K HA 0.483 4.779 4.320 -0.040 0.000 0.249 68 K C -1.934 174.637 176.600 -0.050 0.000 0.966 68 K CA -0.453 55.656 56.287 -0.296 0.000 0.811 68 K CB 1.080 32.972 32.500 -1.013 0.000 1.223 68 K HN 0.705 nan 8.250 nan 0.000 0.438 69 M N 4.194 123.836 119.600 0.071 0.000 2.101 69 M HA 0.360 4.816 4.480 -0.040 0.000 0.340 69 M C -0.350 175.836 176.300 -0.190 0.000 1.057 69 M CA -0.656 54.605 55.300 -0.064 0.000 0.984 69 M CB 1.654 34.222 32.600 -0.053 0.000 1.560 69 M HN 0.416 nan 8.290 nan 0.000 0.435 70 R N 3.324 123.682 120.500 -0.237 0.000 2.229 70 R HA 0.525 4.841 4.340 -0.040 0.000 0.328 70 R C -1.729 174.401 176.300 -0.283 0.000 1.009 70 R CA -0.231 55.782 56.100 -0.146 0.000 0.864 70 R CB 0.781 31.027 30.300 -0.089 0.000 1.085 70 R HN 0.498 nan 8.270 nan 0.000 0.453 71 F N 2.673 122.603 119.950 -0.034 0.000 2.427 71 F HA 0.247 4.750 4.527 -0.039 0.000 0.346 71 F C 0.540 176.342 175.800 0.003 0.000 1.120 71 F CA -0.780 57.188 58.000 -0.054 0.000 1.033 71 F CB 1.693 40.618 39.000 -0.125 0.000 1.126 71 F HN 0.313 nan 8.300 nan 0.000 0.462 72 E N 2.367 122.658 120.200 0.152 0.000 1.979 72 E HA 0.038 4.364 4.350 -0.040 0.000 0.285 72 E C 1.236 177.950 176.600 0.190 0.000 1.188 72 E CA 0.065 56.557 56.400 0.154 0.000 1.214 72 E CB 0.192 29.945 29.700 0.089 0.000 1.210 72 E HN 0.761 nan 8.360 nan 0.000 0.477 73 T N -2.114 112.572 114.554 0.221 0.000 2.821 73 T HA -0.098 4.228 4.350 -0.040 0.000 0.267 73 T C 1.908 176.838 174.700 0.384 0.000 1.046 73 T CA 0.950 63.215 62.100 0.275 0.000 1.139 73 T CB -0.061 68.963 68.868 0.260 0.000 0.871 73 T HN 0.336 nan 8.240 nan 0.000 0.454 74 G N 1.829 110.802 108.800 0.289 0.000 2.421 74 G HA2 -0.141 3.795 3.960 -0.040 0.000 0.216 74 G HA3 -0.141 3.795 3.960 -0.040 0.000 0.216 74 G C 1.712 176.741 174.900 0.216 0.000 1.171 74 G CA 0.610 45.855 45.100 0.243 0.000 0.775 74 G HN 0.523 nan 8.290 nan 0.000 0.543 75 K N -0.696 119.811 120.400 0.178 0.000 2.057 75 K HA -0.100 4.196 4.320 -0.040 0.000 0.207 75 K C 2.191 178.861 176.600 0.117 0.000 1.049 75 K CA 1.210 57.572 56.287 0.126 0.000 0.931 75 K CB -0.380 32.179 32.500 0.098 0.000 0.714 75 K HN 0.396 nan 8.250 nan 0.000 0.440 76 Y N 0.267 120.570 120.300 0.004 0.000 2.097 76 Y HA -0.294 4.232 4.550 -0.040 0.000 0.282 76 Y C 1.845 177.658 175.900 -0.144 0.000 1.152 76 Y CA 1.684 59.712 58.100 -0.121 0.000 1.136 76 Y CB -0.487 37.829 38.460 -0.240 0.000 0.975 76 Y HN 0.099 nan 8.280 nan 0.000 0.498 77 W N 0.570 121.891 121.300 0.035 0.000 2.388 77 W HA -0.103 4.533 4.660 -0.041 0.000 0.294 77 W C 2.349 178.801 176.519 -0.112 0.000 1.212 77 W CA 1.426 58.717 57.345 -0.090 0.000 1.271 77 W CB -0.573 28.908 29.460 0.036 0.000 1.126 77 W HN 0.183 nan 8.180 nan 0.000 0.535 78 D N 0.045 120.542 120.400 0.161 0.000 2.123 78 D HA -0.214 4.401 4.640 -0.040 0.000 0.196 78 D C 2.162 178.468 176.300 0.009 0.000 0.992 78 D CA 1.981 56.030 54.000 0.082 0.000 0.833 78 D CB -0.257 40.589 40.800 0.076 0.000 0.954 78 D HN 0.008 nan 8.370 nan 0.000 0.455 79 A N -0.424 122.363 122.820 -0.055 0.000 2.121 79 A HA 0.012 4.308 4.320 -0.040 0.000 0.218 79 A C 1.952 179.455 177.584 -0.135 0.000 1.154 79 A CA 0.627 52.606 52.037 -0.095 0.000 0.679 79 A CB -0.428 18.501 19.000 -0.119 0.000 0.795 79 A HN 0.393 nan 8.150 nan 0.000 0.458 80 L N -1.486 119.637 121.223 -0.167 0.000 2.607 80 L HA 0.264 4.580 4.340 -0.040 0.000 0.228 80 L C 1.472 178.347 176.870 0.007 0.000 1.123 80 L CA 0.449 55.216 54.840 -0.120 0.000 0.890 80 L CB 0.003 41.938 42.059 -0.206 0.000 1.103 80 L HN 0.504 nan 8.230 nan 0.000 0.468 81 G N 0.513 109.328 108.800 0.024 0.000 2.147 81 G HA2 -0.235 3.701 3.960 -0.040 0.000 0.244 81 G HA3 -0.235 3.701 3.960 -0.040 0.000 0.244 81 G C -0.031 174.912 174.900 0.072 0.000 1.005 81 G CA 0.012 45.138 45.100 0.043 0.000 0.713 81 G HN 0.454 nan 8.290 nan 0.000 0.515 82 E N -1.025 119.245 120.200 0.117 0.000 2.393 82 E HA 0.607 4.932 4.350 -0.040 0.000 0.273 82 E C -0.384 176.263 176.600 0.079 0.000 0.918 82 E CA -0.554 55.905 56.400 0.099 0.000 0.773 82 E CB 1.896 31.666 29.700 0.117 0.000 1.275 82 E HN 0.085 nan 8.360 nan 0.000 0.451 83 T N -0.272 114.267 114.554 -0.026 0.000 2.902 83 T HA 0.381 4.707 4.350 -0.040 0.000 0.280 83 T C -0.965 173.576 174.700 -0.266 0.000 0.992 83 T CA -0.331 61.733 62.100 -0.061 0.000 1.015 83 T CB 0.778 69.627 68.868 -0.031 0.000 1.044 83 T HN 0.486 nan 8.240 nan 0.000 0.520 84 C N 4.129 123.307 119.300 -0.204 0.000 2.563 84 C HA 0.577 5.013 4.460 -0.040 0.000 0.314 84 C C 1.353 176.197 174.990 -0.242 0.000 1.199 84 C CA -0.968 57.842 59.018 -0.347 0.000 1.564 84 C CB 0.086 27.804 27.740 -0.037 0.000 2.173 84 C HN 1.020 nan 8.230 nan 0.000 0.485 85 F N 3.001 122.590 119.950 -0.602 0.000 2.216 85 F HA 0.156 4.659 4.527 -0.039 0.000 0.300 85 F C 0.221 175.684 175.800 -0.562 0.000 1.085 85 F CA 1.154 58.799 58.000 -0.592 0.000 1.326 85 F CB -0.211 38.311 39.000 -0.797 0.000 1.027 85 F HN 0.681 nan 8.300 nan 0.000 0.497 86 Y N 1.311 121.564 120.300 -0.079 0.000 2.335 86 Y HA 0.326 4.852 4.550 -0.040 0.000 0.339 86 Y C -1.401 174.436 175.900 -0.104 0.000 0.987 86 Y CA -3.269 54.729 58.100 -0.170 0.000 1.140 86 Y CB 0.060 38.486 38.460 -0.056 0.000 1.173 86 Y HN -0.153 nan 8.280 nan 0.000 0.486 87 P HA -0.131 nan 4.420 nan 0.000 0.219 87 P C -0.771 176.649 177.300 0.200 0.000 1.150 87 P CA 1.600 64.734 63.100 0.057 0.000 0.814 87 P CB 0.216 31.935 31.700 0.032 0.000 0.787 88 Y N -4.600 115.747 120.300 0.078 0.000 2.689 88 Y HA 0.643 5.169 4.550 -0.040 0.000 0.333 88 Y C -1.590 174.307 175.900 -0.006 0.000 1.208 88 Y CA -1.702 56.427 58.100 0.049 0.000 1.055 88 Y CB 0.597 39.072 38.460 0.024 0.000 1.304 88 Y HN -0.401 nan 8.280 nan 0.000 0.455 89 V N 1.635 121.624 119.914 0.125 0.000 2.531 89 V HA 0.432 4.527 4.120 -0.040 0.000 0.301 89 V C -0.927 175.254 176.094 0.145 0.000 1.034 89 V CA -0.812 61.416 62.300 -0.119 0.000 0.865 89 V CB 1.678 33.129 31.823 -0.621 0.000 0.995 89 V HN 0.808 nan 8.190 nan 0.000 0.424 90 E N 4.691 124.960 120.200 0.115 0.000 2.176 90 E HA 0.588 4.913 4.350 -0.040 0.000 0.267 90 E C -1.189 175.480 176.600 0.115 0.000 0.893 90 E CA -0.550 55.915 56.400 0.107 0.000 0.761 90 E CB 2.612 32.319 29.700 0.012 0.000 1.133 90 E HN 0.544 nan 8.360 nan 0.000 0.409 91 I N 3.243 123.932 120.570 0.198 0.000 2.330 91 I HA 0.257 4.403 4.170 -0.040 0.000 0.289 91 I C -0.541 175.749 176.117 0.288 0.000 1.001 91 I CA -0.907 60.544 61.300 0.252 0.000 1.193 91 I CB 1.351 39.537 38.000 0.309 0.000 1.345 91 I HN 0.163 nan 8.210 nan 0.000 0.461 92 V N 7.503 127.559 119.914 0.237 0.000 2.435 92 V HA 0.562 4.657 4.120 -0.040 0.000 0.290 92 V C -0.440 175.842 176.094 0.313 0.000 1.030 92 V CA -0.530 61.876 62.300 0.177 0.000 0.881 92 V CB 1.275 33.180 31.823 0.138 0.000 0.983 92 V HN 0.605 nan 8.190 nan 0.000 0.445 93 F N 0.931 120.981 119.950 0.166 0.000 2.668 93 F HA 0.754 5.260 4.527 -0.034 0.000 0.309 93 F C -0.476 175.416 175.800 0.154 0.000 1.117 93 F CA -0.875 57.209 58.000 0.140 0.000 0.951 93 F CB 1.507 40.573 39.000 0.111 0.000 1.323 93 F HN 0.236 nan 8.300 nan 0.000 0.451 94 T N 4.104 118.817 114.554 0.264 0.000 2.749 94 T HA 0.545 4.871 4.350 -0.040 0.000 0.287 94 T C -0.428 174.352 174.700 0.133 0.000 0.970 94 T CA -0.368 61.816 62.100 0.141 0.000 0.980 94 T CB 0.848 69.782 68.868 0.109 0.000 0.924 94 T HN 0.412 nan 8.240 nan 0.000 0.456 95 I N 4.624 125.220 120.570 0.044 0.000 2.328 95 I HA 0.251 4.397 4.170 -0.040 0.000 0.287 95 I C 1.540 177.607 176.117 -0.084 0.000 1.012 95 I CA -0.296 60.915 61.300 -0.149 0.000 1.195 95 I CB 0.857 38.638 38.000 -0.365 0.000 1.350 95 I HN 0.824 nan 8.210 nan 0.000 0.464 96 T N 1.790 116.338 114.554 -0.009 0.000 3.058 96 T HA 0.112 4.438 4.350 -0.040 0.000 0.247 96 T C 0.830 175.557 174.700 0.045 0.000 0.987 96 T CA -0.016 62.092 62.100 0.013 0.000 1.062 96 T CB 0.128 69.020 68.868 0.040 0.000 1.048 96 T HN 0.317 nan 8.240 nan 0.000 0.468 97 N N 2.357 121.142 118.700 0.143 0.000 2.482 97 N HA 0.190 4.906 4.740 -0.040 0.000 0.242 97 N C 0.600 176.266 175.510 0.259 0.000 1.100 97 N CA 0.156 53.312 53.050 0.177 0.000 0.946 97 N CB 1.127 39.722 38.487 0.179 0.000 1.227 97 N HN 0.348 nan 8.380 nan 0.000 0.508 98 T N 0.644 115.285 114.554 0.144 0.000 3.148 98 T HA -0.039 4.287 4.350 -0.040 0.000 0.253 98 T C 1.512 176.351 174.700 0.232 0.000 1.134 98 T CA 1.026 63.226 62.100 0.165 0.000 1.051 98 T CB -0.049 68.824 68.868 0.010 0.000 0.959 98 T HN 0.517 nan 8.240 nan 0.000 0.525 99 S N 0.022 115.830 115.700 0.181 0.000 2.527 99 S HA 0.164 4.609 4.470 -0.040 0.000 0.222 99 S C 0.758 175.442 174.600 0.141 0.000 0.985 99 S CA -0.349 57.935 58.200 0.141 0.000 0.921 99 S CB -0.092 63.163 63.200 0.091 0.000 0.772 99 S HN 0.626 nan 8.310 nan 0.000 0.529 100 Q N 0.626 120.527 119.800 0.168 0.000 2.215 100 Q HA 0.339 4.655 4.340 -0.040 0.000 0.256 100 Q C -0.713 175.320 176.000 0.055 0.000 0.972 100 Q CA -0.705 55.111 55.803 0.023 0.000 0.889 100 Q CB 0.987 29.600 28.738 -0.209 0.000 1.281 100 Q HN 0.473 nan 8.270 nan 0.000 0.456 101 H N 0.722 119.712 119.070 -0.134 0.000 2.525 101 H HA 0.243 4.775 4.556 -0.039 0.000 0.339 101 H C -1.400 173.771 175.328 -0.263 0.000 1.109 101 H CA -0.175 55.821 56.048 -0.086 0.000 1.352 101 H CB 0.519 30.242 29.762 -0.066 0.000 1.461 101 H HN 0.529 nan 8.280 nan 0.000 0.533 102 Y N 3.543 123.509 120.300 -0.556 0.000 2.331 102 Y HA 0.189 4.717 4.550 -0.037 0.000 0.334 102 Y C 0.060 175.697 175.900 -0.437 0.000 0.960 102 Y CA -0.662 57.243 58.100 -0.326 0.000 1.130 102 Y CB 1.075 39.432 38.460 -0.173 0.000 1.164 102 Y HN 0.591 nan 8.280 nan 0.000 0.458 103 H N 3.713 122.673 119.070 -0.184 0.000 2.539 103 H HA 0.579 5.111 4.556 -0.040 0.000 0.332 103 H C -1.361 173.835 175.328 -0.220 0.000 1.031 103 H CA -0.724 55.237 56.048 -0.146 0.000 1.206 103 H CB 1.766 31.533 29.762 0.008 0.000 1.446 103 H HN 0.580 nan 8.280 nan 0.000 0.496 104 V N 5.170 124.737 119.914 -0.579 0.000 2.320 104 V HA 0.454 4.549 4.120 -0.040 0.000 0.268 104 V C -2.975 172.830 176.094 -0.483 0.000 1.021 104 V CA -1.798 60.194 62.300 -0.513 0.000 0.813 104 V CB 0.937 32.451 31.823 -0.516 0.000 1.054 104 V HN 0.534 nan 8.190 nan 0.000 0.444 105 P HA 0.497 nan 4.420 nan 0.000 0.278 105 P C -1.071 175.989 177.300 -0.400 0.000 1.266 105 P CA -0.574 62.245 63.100 -0.468 0.000 0.807 105 P CB 2.291 33.727 31.700 -0.441 0.000 1.094 106 L N 1.060 122.049 121.223 -0.391 0.000 2.446 106 L HA 0.370 4.686 4.340 -0.040 0.000 0.268 106 L C -1.458 175.248 176.870 -0.274 0.000 0.975 106 L CA -0.640 53.920 54.840 -0.466 0.000 0.848 106 L CB 0.870 42.336 42.059 -0.989 0.000 1.225 106 L HN 0.020 nan 8.230 nan 0.000 0.410 107 L N 5.884 127.030 121.223 -0.128 0.000 2.265 107 L HA 0.619 4.935 4.340 -0.040 0.000 0.288 107 L C -0.528 176.352 176.870 0.017 0.000 1.058 107 L CA -0.045 54.768 54.840 -0.045 0.000 0.809 107 L CB 1.248 43.323 42.059 0.027 0.000 1.179 107 L HN 0.578 nan 8.230 nan 0.000 0.429 108 L N 3.055 124.308 121.223 0.049 0.000 2.431 108 L HA 0.833 5.148 4.340 -0.040 0.000 0.266 108 L C 0.033 177.092 176.870 0.316 0.000 0.978 108 L CA 0.134 55.076 54.840 0.169 0.000 0.822 108 L CB 2.097 44.214 42.059 0.096 0.000 1.310 108 L HN 0.737 nan 8.230 nan 0.000 0.409 109 S N 3.565 119.462 115.700 0.328 0.000 2.795 109 S HA 0.607 5.053 4.470 -0.040 0.000 0.308 109 S C 0.817 175.426 174.600 0.015 0.000 1.098 109 S CA -0.776 57.596 58.200 0.287 0.000 0.934 109 S CB 1.300 64.602 63.200 0.170 0.000 1.300 109 S HN 0.661 nan 8.310 nan 0.000 0.566 110 R N -0.764 119.358 120.500 -0.631 0.000 2.148 110 R HA 0.164 4.480 4.340 -0.040 0.000 0.223 110 R C 0.218 175.972 176.300 -0.909 0.000 1.088 110 R CA 1.179 56.567 56.100 -1.188 0.000 0.985 110 R CB -0.344 29.011 30.300 -1.575 0.000 0.880 110 R HN 0.635 nan 8.270 nan 0.000 0.451 111 F N -0.339 119.565 119.950 -0.077 0.000 2.698 111 F HA 0.225 4.728 4.527 -0.040 0.000 0.304 111 F C 0.251 176.154 175.800 0.172 0.000 1.108 111 F CA -0.527 57.458 58.000 -0.025 0.000 1.263 111 F CB 0.768 39.673 39.000 -0.159 0.000 1.013 111 F HN -0.175 nan 8.300 nan 0.000 0.532 112 S N -0.202 115.748 115.700 0.417 0.000 2.565 112 S HA 0.757 5.203 4.470 -0.040 0.000 0.269 112 S C -1.369 173.427 174.600 0.327 0.000 1.153 112 S CA -0.724 57.684 58.200 0.346 0.000 0.835 112 S CB 2.175 65.482 63.200 0.178 0.000 1.122 112 S HN 0.257 nan 8.310 nan 0.000 0.462 113 Y N -0.995 119.317 120.300 0.020 0.000 2.581 113 Y HA 0.845 5.371 4.550 -0.041 0.000 0.337 113 Y C -0.960 174.892 175.900 -0.080 0.000 1.108 113 Y CA -0.571 57.479 58.100 -0.083 0.000 1.033 113 Y CB 1.107 39.428 38.460 -0.232 0.000 1.318 113 Y HN 1.185 nan 8.280 nan 0.000 0.459 114 S N 1.034 116.798 115.700 0.106 0.000 2.588 114 S HA 0.852 5.298 4.470 -0.040 0.000 0.275 114 S C -1.173 173.476 174.600 0.081 0.000 1.130 114 S CA -0.568 57.665 58.200 0.055 0.000 0.855 114 S CB 2.037 65.266 63.200 0.047 0.000 1.116 114 S HN 1.129 nan 8.310 nan 0.000 0.472 115 T N 0.804 115.403 114.554 0.076 0.000 2.868 115 T HA 0.742 5.068 4.350 -0.040 0.000 0.306 115 T C -2.077 172.684 174.700 0.102 0.000 1.224 115 T CA -0.621 61.481 62.100 0.004 0.000 1.012 115 T CB 1.158 69.993 68.868 -0.055 0.000 1.221 115 T HN 1.058 nan 8.240 nan 0.000 0.499 116 Y N 0.416 120.711 120.300 -0.009 0.000 2.597 116 Y HA 0.718 5.244 4.550 -0.040 0.000 0.340 116 Y C -0.577 175.326 175.900 0.005 0.000 1.097 116 Y CA -1.465 56.641 58.100 0.010 0.000 1.037 116 Y CB 1.149 39.623 38.460 0.024 0.000 1.305 116 Y HN 0.635 nan 8.280 nan 0.000 0.463 117 R N 1.655 122.244 120.500 0.149 0.000 2.216 117 R HA 0.597 4.912 4.340 -0.040 0.000 0.332 117 R C -0.335 176.095 176.300 0.217 0.000 1.056 117 R CA -0.042 56.106 56.100 0.080 0.000 0.901 117 R CB 0.328 30.695 30.300 0.112 0.000 1.039 117 R HN 1.091 nan 8.270 nan 0.000 0.456 118 G N 1.259 110.151 108.800 0.153 0.000 2.537 118 G HA2 0.347 4.283 3.960 -0.040 0.000 0.323 118 G HA3 0.347 4.283 3.960 -0.040 0.000 0.323 118 G C -1.111 173.878 174.900 0.149 0.000 1.207 118 G CA -0.477 44.783 45.100 0.267 0.000 0.976 118 G HN 0.567 nan 8.290 nan 0.000 0.487 119 S N 0.000 115.771 115.700 0.119 0.000 2.498 119 S HA 0.000 4.446 4.470 -0.040 0.000 0.327 119 S CA 0.000 58.261 58.200 0.101 0.000 1.107 119 S CB 0.000 63.205 63.200 0.007 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517