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 1xqa_1_B DATA FIRST_RESID 2 DATA SEQUENCE GIKHLNLTVA DVVAAREFLE KYFGLTCSGT RGNAFAVXRD NDGFILTLXK DATA SEQUENCE GKEVQYPKTF HVGFPQESEE QVDKINQRLK EDGFLVEPPK HAXAYTFYVE DATA SEQUENCE APGGFTIEVX C 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 2 G C 0.000 174.919 174.900 0.032 0.000 0.946 2 G CA 0.000 45.116 45.100 0.027 0.000 0.502 3 I N 1.855 122.463 120.570 0.063 0.000 2.312 3 I HA 0.370 4.549 4.170 0.015 0.000 0.291 3 I C 0.307 176.488 176.117 0.107 0.000 1.031 3 I CA -0.287 61.066 61.300 0.089 0.000 1.293 3 I CB 1.473 39.557 38.000 0.139 0.000 1.403 3 I HN 0.229 nan 8.210 nan 0.000 0.484 4 K N 3.880 124.207 120.400 -0.120 0.000 2.517 4 K HA 0.201 4.530 4.320 0.015 0.000 0.210 4 K C -0.567 175.468 176.600 -0.941 0.000 1.166 4 K CA -0.251 55.779 56.287 -0.428 0.000 1.030 4 K CB 0.455 32.848 32.500 -0.179 0.000 0.974 4 K HN 0.565 nan 8.250 nan 0.000 0.585 5 H N -0.188 118.403 119.070 -0.799 0.000 2.865 5 H HA 0.540 5.108 4.556 0.020 0.000 0.362 5 H C -1.632 173.528 175.328 -0.280 0.000 1.114 5 H CA -0.515 55.164 56.048 -0.614 0.000 1.208 5 H CB 0.877 30.466 29.762 -0.289 0.000 1.727 5 H HN -0.130 nan 8.280 nan 0.000 0.534 6 L N 4.554 125.456 121.223 -0.535 0.000 2.385 6 L HA 0.391 4.740 4.340 0.015 0.000 0.273 6 L C -0.176 176.355 176.870 -0.565 0.000 0.990 6 L CA -0.748 53.858 54.840 -0.391 0.000 0.821 6 L CB 1.959 44.040 42.059 0.036 0.000 1.279 6 L HN 0.653 nan 8.230 nan 0.000 0.412 7 N N 4.432 122.856 118.700 -0.459 0.000 2.501 7 N HA 0.379 5.128 4.740 0.015 0.000 0.245 7 N C -1.383 174.097 175.510 -0.050 0.000 0.974 7 N CA -0.462 52.501 53.050 -0.145 0.000 0.941 7 N CB 1.007 39.496 38.487 0.003 0.000 1.122 7 N HN 0.545 nan 8.380 nan 0.000 0.507 8 L N 3.433 124.625 121.223 -0.050 0.000 2.264 8 L HA 0.249 4.598 4.340 0.015 0.000 0.287 8 L C 0.343 177.243 176.870 0.050 0.000 1.039 8 L CA -0.560 54.248 54.840 -0.054 0.000 0.829 8 L CB 1.262 43.112 42.059 -0.348 0.000 1.211 8 L HN 0.416 nan 8.230 nan 0.000 0.427 9 T N 3.165 117.803 114.554 0.140 0.000 2.888 9 T HA 0.312 4.671 4.350 0.015 0.000 0.301 9 T C 0.168 174.988 174.700 0.200 0.000 1.001 9 T CA -0.344 61.831 62.100 0.125 0.000 1.147 9 T CB 0.873 69.761 68.868 0.034 0.000 0.931 9 T HN 0.422 nan 8.240 nan 0.000 0.541 10 V N -0.318 119.696 119.914 0.167 0.000 3.130 10 V HA 0.890 5.019 4.120 0.015 0.000 0.310 10 V C 0.783 176.967 176.094 0.150 0.000 1.158 10 V CA -0.829 61.599 62.300 0.214 0.000 1.029 10 V CB 1.317 33.286 31.823 0.244 0.000 1.057 10 V HN 0.744 nan 8.190 nan 0.000 0.436 11 A N 0.181 123.091 122.820 0.150 0.000 2.016 11 A HA 0.212 4.541 4.320 0.015 0.000 0.217 11 A C 0.785 178.428 177.584 0.097 0.000 1.162 11 A CA 1.765 53.864 52.037 0.104 0.000 0.662 11 A CB -0.401 18.655 19.000 0.093 0.000 0.812 11 A HN 1.076 nan 8.150 nan 0.000 0.450 12 D N -1.388 119.082 120.400 0.116 0.000 2.354 12 D HA 0.265 4.914 4.640 0.015 0.000 0.230 12 D C 0.568 176.942 176.300 0.124 0.000 1.361 12 D CA -0.295 53.769 54.000 0.105 0.000 0.992 12 D CB 1.141 41.997 40.800 0.093 0.000 1.409 12 D HN -0.141 nan 8.370 nan 0.000 0.573 13 V N 2.770 122.753 119.914 0.115 0.000 2.295 13 V HA -0.183 3.946 4.120 0.015 0.000 0.246 13 V C 2.464 178.626 176.094 0.114 0.000 1.049 13 V CA 1.438 63.806 62.300 0.114 0.000 1.024 13 V CB -0.227 31.655 31.823 0.098 0.000 0.648 13 V HN 0.534 nan 8.190 nan 0.000 0.447 14 V N 0.383 120.358 119.914 0.102 0.000 2.287 14 V HA -0.288 3.841 4.120 0.015 0.000 0.248 14 V C 2.709 178.877 176.094 0.124 0.000 1.053 14 V CA 2.202 64.562 62.300 0.100 0.000 1.027 14 V CB -1.188 30.686 31.823 0.084 0.000 0.646 14 V HN 0.567 nan 8.190 nan 0.000 0.447 15 A N -0.212 122.686 122.820 0.131 0.000 1.902 15 A HA -0.072 4.257 4.320 0.015 0.000 0.217 15 A C 2.399 180.105 177.584 0.203 0.000 1.181 15 A CA 2.045 54.177 52.037 0.158 0.000 0.623 15 A CB -0.727 18.350 19.000 0.128 0.000 0.818 15 A HN 0.574 nan 8.150 nan 0.000 0.443 16 A N -0.241 122.698 122.820 0.199 0.000 1.898 16 A HA -0.128 4.201 4.320 0.015 0.000 0.216 16 A C 2.248 180.009 177.584 0.295 0.000 1.181 16 A CA 1.633 53.831 52.037 0.268 0.000 0.620 16 A CB -0.508 18.685 19.000 0.323 0.000 0.819 16 A HN 0.566 nan 8.150 nan 0.000 0.442 17 R N 0.594 121.222 120.500 0.212 0.000 2.080 17 R HA -0.226 4.123 4.340 0.015 0.000 0.236 17 R C 2.197 178.604 176.300 0.179 0.000 1.137 17 R CA 2.082 58.286 56.100 0.172 0.000 0.943 17 R CB -0.428 29.939 30.300 0.111 0.000 0.846 17 R HN 0.794 nan 8.270 nan 0.000 0.431 18 E N -0.615 119.693 120.200 0.180 0.000 2.110 18 E HA -0.227 4.132 4.350 0.015 0.000 0.193 18 E C 1.935 178.654 176.600 0.199 0.000 0.988 18 E CA 1.071 57.564 56.400 0.156 0.000 0.804 18 E CB -0.645 29.140 29.700 0.143 0.000 0.745 18 E HN 0.401 nan 8.360 nan 0.000 0.458 19 F N 1.913 121.947 119.950 0.140 0.000 2.102 19 F HA -0.085 4.450 4.527 0.013 0.000 0.298 19 F C 2.041 177.960 175.800 0.199 0.000 1.105 19 F CA 1.460 59.573 58.000 0.188 0.000 1.239 19 F CB -0.090 38.981 39.000 0.118 0.000 0.991 19 F HN -0.069 nan 8.300 nan 0.000 0.474 20 L N -0.154 121.243 121.223 0.290 0.000 2.093 20 L HA -0.175 4.174 4.340 0.015 0.000 0.208 20 L C 2.320 179.246 176.870 0.093 0.000 1.085 20 L CA 1.425 56.396 54.840 0.218 0.000 0.755 20 L CB -0.706 41.519 42.059 0.276 0.000 0.904 20 L HN 0.170 nan 8.230 nan 0.000 0.435 21 E N 0.138 120.370 120.200 0.053 0.000 2.051 21 E HA -0.268 4.091 4.350 0.015 0.000 0.192 21 E C 2.132 178.647 176.600 -0.142 0.000 0.991 21 E CA 1.275 57.666 56.400 -0.015 0.000 0.799 21 E CB 0.001 29.702 29.700 0.002 0.000 0.748 21 E HN 0.329 nan 8.360 nan 0.000 0.449 22 K N 0.004 120.249 120.400 -0.257 0.000 2.031 22 K HA -0.130 4.199 4.320 0.015 0.000 0.205 22 K C 1.635 177.779 176.600 -0.760 0.000 1.049 22 K CA 1.258 57.229 56.287 -0.528 0.000 0.939 22 K CB 0.025 32.101 32.500 -0.707 0.000 0.717 22 K HN 0.100 nan 8.250 nan 0.000 0.438 23 Y N -1.572 118.360 120.300 -0.613 0.000 2.476 23 Y HA 0.126 4.685 4.550 0.015 0.000 0.283 23 Y C 1.060 176.242 175.900 -1.197 0.000 1.109 23 Y CA 0.388 57.879 58.100 -1.015 0.000 1.246 23 Y CB 0.462 38.000 38.460 -1.537 0.000 1.068 23 Y HN -0.010 nan 8.280 nan 0.000 0.552 24 F N -1.650 118.146 119.950 -0.257 0.000 2.746 24 F HA 0.406 4.939 4.527 0.011 0.000 0.320 24 F C 1.640 177.398 175.800 -0.069 0.000 1.097 24 F CA 0.182 58.043 58.000 -0.232 0.000 1.195 24 F CB 0.748 39.405 39.000 -0.572 0.000 1.056 24 F HN -0.037 nan 8.300 nan 0.000 0.562 25 G N 1.896 110.701 108.800 0.008 0.000 2.179 25 G HA2 -0.301 3.668 3.960 0.015 0.000 0.257 25 G HA3 -0.301 3.668 3.960 0.015 0.000 0.257 25 G C 0.249 175.203 174.900 0.089 0.000 1.010 25 G CA -0.045 45.071 45.100 0.026 0.000 0.736 25 G HN 0.279 nan 8.290 nan 0.000 0.513 26 L N -0.286 121.020 121.223 0.138 0.000 2.464 26 L HA 0.540 4.889 4.340 0.015 0.000 0.264 26 L C 1.051 177.977 176.870 0.094 0.000 1.199 26 L CA 0.316 55.246 54.840 0.151 0.000 0.818 26 L CB 1.083 43.268 42.059 0.210 0.000 1.102 26 L HN 0.242 nan 8.230 nan 0.000 0.473 27 T N 0.702 115.307 114.554 0.085 0.000 2.885 27 T HA 0.271 4.630 4.350 0.015 0.000 0.285 27 T C -0.852 173.881 174.700 0.054 0.000 1.019 27 T CA -0.464 61.670 62.100 0.058 0.000 1.010 27 T CB 1.215 70.110 68.868 0.045 0.000 1.022 27 T HN 0.659 nan 8.240 nan 0.000 0.466 28 C N 3.947 123.272 119.300 0.040 0.000 2.285 28 C HA 0.614 5.083 4.460 0.015 0.000 0.335 28 C C 1.724 176.728 174.990 0.023 0.000 1.267 28 C CA -0.149 58.886 59.018 0.028 0.000 1.762 28 C CB -0.596 27.160 27.740 0.026 0.000 2.365 28 C HN 0.974 nan 8.230 nan 0.000 0.527 29 S N 3.625 119.335 115.700 0.017 0.000 2.540 29 S HA 0.524 5.003 4.470 0.015 0.000 0.218 29 S C 0.478 175.093 174.600 0.024 0.000 0.977 29 S CA 0.249 58.461 58.200 0.020 0.000 0.918 29 S CB 0.166 63.377 63.200 0.019 0.000 0.806 29 S HN 1.583 nan 8.310 nan 0.000 0.496 30 G N 0.466 109.278 108.800 0.020 0.000 2.377 30 G HA2 0.455 4.424 3.960 0.015 0.000 0.297 30 G HA3 0.455 4.424 3.960 0.015 0.000 0.297 30 G C -1.096 173.829 174.900 0.042 0.000 1.547 30 G CA -0.130 44.996 45.100 0.043 0.000 0.833 30 G HN 0.691 nan 8.290 nan 0.000 0.583 31 T N -1.431 113.175 114.554 0.087 0.000 2.883 31 T HA 0.771 5.130 4.350 0.015 0.000 0.301 31 T C -0.955 173.854 174.700 0.180 0.000 1.158 31 T CA -1.078 61.091 62.100 0.116 0.000 1.007 31 T CB 2.322 71.235 68.868 0.075 0.000 1.186 31 T HN 0.573 nan 8.240 nan 0.000 0.499 32 R N 1.699 122.343 120.500 0.241 0.000 2.402 32 R HA 0.573 4.921 4.340 0.015 0.000 0.290 32 R C 1.143 177.523 176.300 0.135 0.000 1.321 32 R CA -0.028 56.176 56.100 0.173 0.000 1.283 32 R CB 0.284 30.681 30.300 0.162 0.000 1.111 32 R HN 1.333 nan 8.270 nan 0.000 0.578 33 G N 3.515 112.373 108.800 0.097 0.000 2.574 33 G HA2 -0.448 3.521 3.960 0.015 0.000 0.286 33 G HA3 -0.448 3.521 3.960 0.015 0.000 0.286 33 G C 0.454 175.407 174.900 0.088 0.000 1.212 33 G CA 0.635 45.782 45.100 0.078 0.000 0.979 33 G HN 0.643 nan 8.290 nan 0.000 0.557 34 N N 1.387 120.137 118.700 0.082 0.000 2.268 34 N HA 0.524 5.273 4.740 0.015 0.000 0.204 34 N C 1.580 177.154 175.510 0.107 0.000 1.124 34 N CA 1.533 54.635 53.050 0.086 0.000 0.838 34 N CB 0.214 38.744 38.487 0.071 0.000 0.994 34 N HN 1.141 nan 8.380 nan 0.000 0.489 35 A N -0.728 122.171 122.820 0.131 0.000 2.081 35 A HA 0.329 4.657 4.320 0.015 0.000 0.214 35 A C -0.124 177.624 177.584 0.274 0.000 1.158 35 A CA 0.224 52.357 52.037 0.160 0.000 0.724 35 A CB -0.027 19.049 19.000 0.126 0.000 0.826 35 A HN 0.303 nan 8.150 nan 0.000 0.463 36 F N -1.680 118.300 119.950 0.050 0.000 2.635 36 F HA 0.570 5.103 4.527 0.010 0.000 0.314 36 F C -0.986 174.849 175.800 0.059 0.000 1.119 36 F CA -0.682 57.350 58.000 0.053 0.000 1.000 36 F CB 1.294 40.319 39.000 0.042 0.000 1.278 36 F HN 0.123 nan 8.300 nan 0.000 0.446 37 A N 4.678 127.190 122.820 -0.513 0.000 2.427 37 A HA 0.786 5.115 4.320 0.015 0.000 0.298 37 A C -1.876 175.385 177.584 -0.538 0.000 1.036 37 A CA -0.602 51.220 52.037 -0.358 0.000 0.701 37 A CB 1.301 20.232 19.000 -0.116 0.000 1.250 37 A HN 0.627 nan 8.150 nan 0.000 0.412 41 D N 0.070 120.562 120.400 0.152 0.000 2.539 41 D HA 0.154 4.803 4.640 0.015 0.000 0.276 41 D C 0.319 176.675 176.300 0.094 0.000 1.206 41 D CA -0.520 53.555 54.000 0.125 0.000 1.081 41 D CB 0.447 41.309 40.800 0.104 0.000 1.142 41 D HN 0.272 nan 8.370 nan 0.000 0.595 42 N N -0.740 118.004 118.700 0.075 0.000 2.396 42 N HA -0.055 4.694 4.740 0.015 0.000 0.180 42 N C -0.053 175.489 175.510 0.053 0.000 1.028 42 N CA 0.618 53.702 53.050 0.056 0.000 0.893 42 N CB -0.058 38.456 38.487 0.045 0.000 0.967 42 N HN 0.397 nan 8.380 nan 0.000 0.440 43 D N -0.785 119.654 120.400 0.066 0.000 2.368 43 D HA 0.203 4.852 4.640 0.015 0.000 0.218 43 D C 0.865 177.214 176.300 0.082 0.000 1.112 43 D CA 0.018 54.057 54.000 0.064 0.000 0.834 43 D CB 0.228 41.062 40.800 0.058 0.000 0.953 43 D HN 0.229 nan 8.370 nan 0.000 0.505 44 G N 1.425 110.276 108.800 0.085 0.000 2.143 44 G HA2 -0.307 3.662 3.960 0.015 0.000 0.248 44 G HA3 -0.307 3.662 3.960 0.015 0.000 0.248 44 G C 0.151 175.102 174.900 0.084 0.000 0.991 44 G CA -0.284 44.855 45.100 0.066 0.000 0.689 44 G HN 0.373 nan 8.290 nan 0.000 0.522 45 F N 1.451 121.402 119.950 0.000 0.000 2.484 45 F HA 0.563 5.098 4.527 0.013 0.000 0.360 45 F C 0.468 176.283 175.800 0.024 0.000 1.101 45 F CA -0.766 57.235 58.000 0.001 0.000 1.251 45 F CB 0.400 39.378 39.000 -0.037 0.000 1.132 45 F HN 0.001 nan 8.300 nan 0.000 0.570 46 I N 7.950 128.346 120.570 -0.290 0.000 2.330 46 I HA 0.208 4.387 4.170 0.015 0.000 0.289 46 I C -0.695 175.470 176.117 0.080 0.000 1.001 46 I CA -0.769 60.504 61.300 -0.045 0.000 1.193 46 I CB 1.000 38.947 38.000 -0.088 0.000 1.345 46 I HN 0.423 nan 8.210 nan 0.000 0.461 47 L N 8.251 129.598 121.223 0.207 0.000 2.265 47 L HA 0.476 4.825 4.340 0.015 0.000 0.289 47 L C 0.022 176.943 176.870 0.085 0.000 1.033 47 L CA -0.052 54.901 54.840 0.189 0.000 0.814 47 L CB 1.298 43.489 42.059 0.219 0.000 1.203 47 L HN 0.749 nan 8.230 nan 0.000 0.423 48 T N 3.596 118.198 114.554 0.081 0.000 2.829 48 T HA 0.671 5.030 4.350 0.015 0.000 0.282 48 T C 0.180 174.825 174.700 -0.091 0.000 0.990 48 T CA -0.701 61.358 62.100 -0.068 0.000 1.028 48 T CB 1.940 70.836 68.868 0.047 0.000 0.951 48 T HN 0.514 nan 8.240 nan 0.000 0.460 52 G N 2.634 111.470 108.800 0.060 0.000 2.398 52 G HA2 -0.065 3.904 3.960 0.015 0.000 0.221 52 G HA3 -0.065 3.904 3.960 0.015 0.000 0.221 52 G C -1.132 173.776 174.900 0.013 0.000 1.112 52 G CA -0.518 44.602 45.100 0.034 0.000 0.823 52 G HN 0.352 nan 8.290 nan 0.000 0.487 53 K N 0.591 121.001 120.400 0.018 0.000 2.436 53 K HA 0.387 4.716 4.320 0.015 0.000 0.282 53 K C 1.070 177.657 176.600 -0.021 0.000 1.044 53 K CA 0.221 56.505 56.287 -0.005 0.000 1.028 53 K CB 1.025 33.534 32.500 0.015 0.000 0.919 53 K HN 0.444 nan 8.250 nan 0.000 0.474 54 E N 2.586 122.757 120.200 -0.050 0.000 2.391 54 E HA 0.115 4.474 4.350 0.015 0.000 0.206 54 E C -0.550 176.011 176.600 -0.065 0.000 0.851 54 E CA 0.219 56.589 56.400 -0.049 0.000 1.059 54 E CB 0.691 30.359 29.700 -0.052 0.000 1.065 54 E HN 0.349 nan 8.360 nan 0.000 0.512 55 V N -0.241 119.610 119.914 -0.106 0.000 3.049 55 V HA 0.567 4.696 4.120 0.015 0.000 0.309 55 V C -0.977 175.012 176.094 -0.174 0.000 1.148 55 V CA -1.235 60.990 62.300 -0.126 0.000 0.990 55 V CB 1.713 33.451 31.823 -0.142 0.000 1.039 55 V HN 0.009 nan 8.190 nan 0.000 0.430 56 Q N 1.498 121.231 119.800 -0.112 0.000 2.535 56 Q HA 0.434 4.783 4.340 0.015 0.000 0.228 56 Q C -1.098 174.783 176.000 -0.199 0.000 1.062 56 Q CA 0.241 55.999 55.803 -0.074 0.000 0.967 56 Q CB 0.168 28.912 28.738 0.011 0.000 1.273 56 Q HN 0.766 nan 8.270 nan 0.000 0.554 57 Y N 0.210 120.504 120.300 -0.010 0.000 2.301 57 Y HA 0.260 4.818 4.550 0.014 0.000 0.328 57 Y C -1.775 174.127 175.900 0.004 0.000 1.242 57 Y CA -2.251 55.808 58.100 -0.068 0.000 1.323 57 Y CB 0.207 38.648 38.460 -0.031 0.000 1.266 57 Y HN 0.484 nan 8.280 nan 0.000 0.527 58 P HA -0.070 nan 4.420 nan 0.000 0.265 58 P C 0.254 177.673 177.300 0.199 0.000 1.187 58 P CA 0.048 63.229 63.100 0.134 0.000 0.766 58 P CB 0.622 32.394 31.700 0.121 0.000 0.820 59 K N 1.144 121.622 120.400 0.129 0.000 2.209 59 K HA -0.121 4.207 4.320 0.015 0.000 0.204 59 K C 1.062 177.731 176.600 0.114 0.000 1.048 59 K CA 1.997 58.352 56.287 0.113 0.000 0.940 59 K CB -0.979 31.557 32.500 0.059 0.000 0.729 59 K HN 0.481 nan 8.250 nan 0.000 0.451 60 T N -1.608 113.016 114.554 0.117 0.000 3.129 60 T HA 0.047 4.406 4.350 0.015 0.000 0.251 60 T C 0.384 175.165 174.700 0.134 0.000 1.117 60 T CA -0.656 61.506 62.100 0.104 0.000 1.034 60 T CB -0.481 68.423 68.868 0.059 0.000 0.968 60 T HN 0.240 nan 8.240 nan 0.000 0.526 61 F N 5.207 125.177 119.950 0.033 0.000 2.538 61 F HA 0.327 4.862 4.527 0.012 0.000 0.371 61 F C 0.495 176.313 175.800 0.030 0.000 1.087 61 F CA -0.617 57.370 58.000 -0.022 0.000 1.250 61 F CB 0.254 39.288 39.000 0.057 0.000 1.110 61 F HN 0.435 nan 8.300 nan 0.000 0.570 62 H N 3.442 122.016 119.070 -0.826 0.000 3.042 62 H HA 0.570 5.134 4.556 0.014 0.000 0.346 62 H C -2.013 172.925 175.328 -0.650 0.000 1.294 62 H CA -1.228 54.453 56.048 -0.612 0.000 1.141 62 H CB 0.691 30.353 29.762 -0.166 0.000 1.872 62 H HN 0.413 nan 8.280 nan 0.000 0.541 63 V N 1.242 121.030 119.914 -0.209 0.000 2.398 63 V HA 0.526 4.655 4.120 0.015 0.000 0.286 63 V C 0.719 176.778 176.094 -0.058 0.000 1.026 63 V CA -0.260 61.929 62.300 -0.184 0.000 0.868 63 V CB 1.379 33.167 31.823 -0.059 0.000 0.982 63 V HN 0.936 nan 8.190 nan 0.000 0.443 64 G N 3.165 111.847 108.800 -0.196 0.000 2.372 64 G HA2 0.649 4.618 3.960 0.015 0.000 0.323 64 G HA3 0.649 4.618 3.960 0.015 0.000 0.323 64 G C -1.154 173.543 174.900 -0.339 0.000 1.152 64 G CA -0.284 44.721 45.100 -0.158 0.000 0.906 64 G HN 0.503 nan 8.290 nan 0.000 0.460 65 F N 4.064 123.852 119.950 -0.271 0.000 2.359 65 F HA 0.318 4.850 4.527 0.009 0.000 0.370 65 F C -1.715 174.008 175.800 -0.127 0.000 1.077 65 F CA -1.871 56.002 58.000 -0.213 0.000 1.136 65 F CB 2.313 41.142 39.000 -0.284 0.000 1.387 65 F HN 0.263 nan 8.300 nan 0.000 0.468 66 P HA 0.124 nan 4.420 nan 0.000 0.272 66 P C -0.869 176.464 177.300 0.056 0.000 1.223 66 P CA -0.272 62.830 63.100 0.003 0.000 0.784 66 P CB 1.124 32.805 31.700 -0.031 0.000 0.923 67 Q N 0.765 120.597 119.800 0.052 0.000 2.399 67 Q HA 0.252 4.600 4.340 0.015 0.000 0.276 67 Q C 0.817 176.851 176.000 0.055 0.000 1.098 67 Q CA -0.686 55.158 55.803 0.070 0.000 0.827 67 Q CB 1.653 30.442 28.738 0.086 0.000 1.386 67 Q HN 0.447 nan 8.270 nan 0.000 0.443 68 E N 0.253 120.484 120.200 0.051 0.000 2.347 68 E HA -0.021 4.338 4.350 0.015 0.000 0.196 68 E C -0.004 176.622 176.600 0.042 0.000 1.008 68 E CA 0.528 56.952 56.400 0.039 0.000 0.852 68 E CB 0.484 30.203 29.700 0.032 0.000 0.783 68 E HN 0.572 nan 8.360 nan 0.000 0.505 69 S N -1.699 114.035 115.700 0.057 0.000 2.588 69 S HA 0.219 4.698 4.470 0.015 0.000 0.269 69 S C 0.258 174.916 174.600 0.098 0.000 1.157 69 S CA -0.962 57.273 58.200 0.058 0.000 0.824 69 S CB 1.398 64.622 63.200 0.040 0.000 1.126 69 S HN -0.028 nan 8.310 nan 0.000 0.464 70 E N 0.783 121.037 120.200 0.091 0.000 2.110 70 E HA -0.182 4.176 4.350 0.015 0.000 0.193 70 E C 1.634 178.333 176.600 0.165 0.000 0.988 70 E CA 1.239 57.730 56.400 0.151 0.000 0.804 70 E CB -0.111 29.517 29.700 -0.120 0.000 0.745 70 E HN 0.823 nan 8.360 nan 0.000 0.458 71 E N 0.878 121.126 120.200 0.080 0.000 2.085 71 E HA -0.251 4.108 4.350 0.015 0.000 0.194 71 E C 2.148 178.796 176.600 0.081 0.000 0.994 71 E CA 1.051 57.492 56.400 0.069 0.000 0.801 71 E CB 0.178 29.899 29.700 0.034 0.000 0.743 71 E HN 0.121 nan 8.360 nan 0.000 0.453 72 Q N 0.080 119.928 119.800 0.080 0.000 2.124 72 Q HA -0.117 4.232 4.340 0.015 0.000 0.202 72 Q C 2.393 178.455 176.000 0.105 0.000 0.977 72 Q CA 1.071 56.917 55.803 0.071 0.000 0.850 72 Q CB -0.202 28.572 28.738 0.060 0.000 0.901 72 Q HN 0.281 nan 8.270 nan 0.000 0.429 73 V N 1.745 121.757 119.914 0.163 0.000 2.255 73 V HA -0.252 3.877 4.120 0.015 0.000 0.247 73 V C 1.832 178.038 176.094 0.187 0.000 1.051 73 V CA 2.065 64.501 62.300 0.226 0.000 1.018 73 V CB -0.559 31.406 31.823 0.236 0.000 0.641 73 V HN 0.245 nan 8.190 nan 0.000 0.445 74 D N -0.225 120.270 120.400 0.159 0.000 2.123 74 D HA -0.191 4.458 4.640 0.015 0.000 0.196 74 D C 2.171 178.464 176.300 -0.013 0.000 0.992 74 D CA 1.489 55.523 54.000 0.056 0.000 0.833 74 D CB -0.216 40.649 40.800 0.108 0.000 0.954 74 D HN 0.442 nan 8.370 nan 0.000 0.455 75 K N 0.497 120.909 120.400 0.020 0.000 2.026 75 K HA -0.119 4.210 4.320 0.015 0.000 0.208 75 K C 2.252 178.838 176.600 -0.023 0.000 1.048 75 K CA 0.910 57.194 56.287 -0.004 0.000 0.929 75 K CB -0.139 32.363 32.500 0.003 0.000 0.713 75 K HN 0.094 nan 8.250 nan 0.000 0.439 76 I N 1.445 122.017 120.570 0.003 0.000 2.252 76 I HA -0.288 3.891 4.170 0.015 0.000 0.245 76 I C 2.559 178.640 176.117 -0.060 0.000 1.102 76 I CA 0.997 62.294 61.300 -0.004 0.000 1.385 76 I CB -0.554 37.466 38.000 0.033 0.000 1.064 76 I HN 0.379 nan 8.210 nan 0.000 0.414 77 N N 0.931 119.497 118.700 -0.223 0.000 2.036 77 N HA -0.303 4.446 4.740 0.015 0.000 0.195 77 N C 1.993 177.306 175.510 -0.328 0.000 1.037 77 N CA 2.044 54.689 53.050 -0.676 0.000 0.855 77 N CB -0.042 37.821 38.487 -1.039 0.000 1.033 77 N HN 0.291 nan 8.380 nan 0.000 0.423 78 Q N 1.057 120.742 119.800 -0.193 0.000 2.084 78 Q HA -0.033 4.316 4.340 0.015 0.000 0.202 78 Q C 2.109 178.080 176.000 -0.048 0.000 0.978 78 Q CA 1.546 57.286 55.803 -0.105 0.000 0.844 78 Q CB -0.105 28.594 28.738 -0.065 0.000 0.898 78 Q HN 0.343 nan 8.270 nan 0.000 0.426 79 R N -0.612 119.876 120.500 -0.020 0.000 2.075 79 R HA -0.015 4.334 4.340 0.015 0.000 0.232 79 R C 2.409 178.771 176.300 0.103 0.000 1.126 79 R CA 1.258 57.397 56.100 0.065 0.000 0.963 79 R CB -0.361 30.003 30.300 0.107 0.000 0.858 79 R HN 0.273 nan 8.270 nan 0.000 0.435 80 L N 0.913 122.113 121.223 -0.038 0.000 2.012 80 L HA -0.241 4.108 4.340 0.015 0.000 0.210 80 L C 2.633 179.573 176.870 0.116 0.000 1.073 80 L CA 1.561 56.358 54.840 -0.071 0.000 0.748 80 L CB -0.421 41.515 42.059 -0.206 0.000 0.891 80 L HN 0.157 nan 8.230 nan 0.000 0.431 81 K N 0.333 120.740 120.400 0.011 0.000 2.032 81 K HA -0.221 4.108 4.320 0.015 0.000 0.209 81 K C 1.958 178.575 176.600 0.028 0.000 1.048 81 K CA 1.680 57.971 56.287 0.008 0.000 0.927 81 K CB -0.001 32.468 32.500 -0.053 0.000 0.712 81 K HN 0.309 nan 8.250 nan 0.000 0.441 82 E N 0.124 120.344 120.200 0.034 0.000 2.110 82 E HA -0.156 4.203 4.350 0.015 0.000 0.193 82 E C 0.974 177.610 176.600 0.060 0.000 0.988 82 E CA 1.177 57.599 56.400 0.036 0.000 0.804 82 E CB 0.058 29.780 29.700 0.036 0.000 0.745 82 E HN 0.363 nan 8.360 nan 0.000 0.458 83 D N -1.052 119.425 120.400 0.130 0.000 2.328 83 D HA 0.069 4.718 4.640 0.015 0.000 0.226 83 D C 0.953 177.258 176.300 0.008 0.000 1.066 83 D CA 0.725 54.824 54.000 0.165 0.000 0.861 83 D CB 0.757 41.795 40.800 0.398 0.000 0.912 83 D HN 0.311 nan 8.370 nan 0.000 0.521 84 G N -0.003 108.770 108.800 -0.045 0.000 2.159 84 G HA2 -0.246 3.723 3.960 0.015 0.000 0.227 84 G HA3 -0.246 3.723 3.960 0.015 0.000 0.227 84 G C 0.074 174.785 174.900 -0.315 0.000 0.986 84 G CA -0.606 44.375 45.100 -0.198 0.000 0.651 84 G HN 0.224 nan 8.290 nan 0.000 0.523 85 F N 0.424 120.365 119.950 -0.015 0.000 2.375 85 F HA 0.583 5.120 4.527 0.016 0.000 0.333 85 F C 0.991 176.772 175.800 -0.031 0.000 1.104 85 F CA -0.963 57.021 58.000 -0.026 0.000 1.149 85 F CB 1.075 40.062 39.000 -0.020 0.000 1.190 85 F HN -0.031 nan 8.300 nan 0.000 0.533 86 L N 5.255 126.567 121.223 0.148 0.000 2.325 86 L HA 0.488 4.837 4.340 0.015 0.000 0.284 86 L C -0.731 176.195 176.870 0.093 0.000 1.089 86 L CA -0.268 54.618 54.840 0.077 0.000 0.836 86 L CB -0.009 42.079 42.059 0.049 0.000 1.184 86 L HN 0.564 nan 8.230 nan 0.000 0.444 87 V N 2.452 122.393 119.914 0.046 0.000 3.114 87 V HA 0.673 4.802 4.120 0.015 0.000 0.308 87 V C -0.763 175.311 176.094 -0.032 0.000 1.168 87 V CA -0.929 61.383 62.300 0.020 0.000 1.015 87 V CB 2.026 33.808 31.823 -0.069 0.000 1.050 87 V HN 0.829 nan 8.190 nan 0.000 0.433 88 E N 2.158 122.339 120.200 -0.031 0.000 2.299 88 E HA 0.743 5.102 4.350 0.015 0.000 0.260 88 E C -2.985 173.538 176.600 -0.128 0.000 0.944 88 E CA -2.527 53.842 56.400 -0.051 0.000 0.815 88 E CB 1.929 31.631 29.700 0.002 0.000 1.252 88 E HN 0.500 nan 8.360 nan 0.000 0.418 89 P HA 0.114 nan 4.420 nan 0.000 0.266 89 P C -2.432 174.777 177.300 -0.151 0.000 1.195 89 P CA -0.649 62.368 63.100 -0.138 0.000 0.768 89 P CB -0.183 31.485 31.700 -0.052 0.000 0.838 90 P HA 0.177 nan 4.420 nan 0.000 0.269 90 P C -0.596 176.524 177.300 -0.301 0.000 1.215 90 P CA 0.112 62.973 63.100 -0.398 0.000 0.780 90 P CB 0.640 31.752 31.700 -0.981 0.000 0.898 91 K N 0.961 121.210 120.400 -0.251 0.000 2.259 91 K HA 0.357 4.686 4.320 0.015 0.000 0.249 91 K C -0.335 176.258 176.600 -0.012 0.000 0.942 91 K CA -0.681 55.578 56.287 -0.047 0.000 0.816 91 K CB 1.256 33.770 32.500 0.024 0.000 1.155 91 K HN 0.539 nan 8.250 nan 0.000 0.428 92 H N 1.294 120.508 119.070 0.239 0.000 2.782 92 H HA 0.236 4.802 4.556 0.015 0.000 0.285 92 H C -0.178 175.223 175.328 0.121 0.000 1.093 92 H CA -0.104 56.077 56.048 0.221 0.000 1.410 92 H CB 1.059 30.911 29.762 0.150 0.000 1.439 92 H HN 0.677 nan 8.280 nan 0.000 0.469 96 Y N 1.596 121.877 120.300 -0.032 0.000 2.452 96 Y HA 0.595 5.154 4.550 0.015 0.000 0.348 96 Y C 0.032 175.862 175.900 -0.117 0.000 0.985 96 Y CA 0.407 58.425 58.100 -0.137 0.000 1.214 96 Y CB 0.705 39.081 38.460 -0.140 0.000 1.136 96 Y HN 0.635 nan 8.280 nan 0.000 0.523 97 T N 8.105 122.433 114.554 -0.376 0.000 2.912 97 T HA 0.594 4.952 4.350 0.015 0.000 0.299 97 T C -1.270 173.208 174.700 -0.369 0.000 1.052 97 T CA -0.498 61.368 62.100 -0.390 0.000 0.996 97 T CB 1.029 69.694 68.868 -0.339 0.000 1.070 97 T HN 0.468 nan 8.240 nan 0.000 0.465 98 F N 0.197 119.799 119.950 -0.580 0.000 2.692 98 F HA 0.874 5.410 4.527 0.015 0.000 0.320 98 F C -2.104 173.280 175.800 -0.695 0.000 1.123 98 F CA -1.595 56.099 58.000 -0.510 0.000 0.961 98 F CB 1.164 39.981 39.000 -0.304 0.000 1.383 98 F HN 0.467 nan 8.300 nan 0.000 0.483 99 Y N 0.755 121.027 120.300 -0.047 0.000 2.485 99 Y HA 0.739 5.298 4.550 0.014 0.000 0.345 99 Y C -0.722 175.205 175.900 0.045 0.000 0.998 99 Y CA -1.312 56.692 58.100 -0.159 0.000 1.059 99 Y CB 2.142 40.505 38.460 -0.161 0.000 1.234 99 Y HN 0.700 nan 8.280 nan 0.000 0.461 100 V N 2.289 122.266 119.914 0.106 0.000 2.888 100 V HA 0.397 4.526 4.120 0.015 0.000 0.309 100 V C -1.227 174.847 176.094 -0.035 0.000 1.114 100 V CA -0.812 61.551 62.300 0.105 0.000 0.940 100 V CB 2.111 34.043 31.823 0.182 0.000 1.021 100 V HN 0.833 nan 8.190 nan 0.000 0.426 101 E N 4.889 125.052 120.200 -0.061 0.000 2.180 101 E HA 0.517 4.876 4.350 0.015 0.000 0.283 101 E C 0.039 176.400 176.600 -0.398 0.000 1.061 101 E CA -0.188 56.108 56.400 -0.173 0.000 0.861 101 E CB 1.626 31.280 29.700 -0.077 0.000 1.056 101 E HN 0.844 nan 8.360 nan 0.000 0.407 102 A N 5.422 127.837 122.820 -0.674 0.000 2.388 102 A HA 0.329 4.658 4.320 0.015 0.000 0.257 102 A C -2.163 175.004 177.584 -0.695 0.000 1.095 102 A CA -1.394 50.000 52.037 -1.071 0.000 0.791 102 A CB -0.036 18.205 19.000 -1.264 0.000 1.029 102 A HN 0.347 nan 8.150 nan 0.000 0.489 103 P HA 0.215 nan 4.420 nan 0.000 0.264 103 P C 1.130 178.392 177.300 -0.064 0.000 1.179 103 P CA 1.983 64.959 63.100 -0.208 0.000 0.763 103 P CB 0.606 32.253 31.700 -0.089 0.000 0.806 104 G N 1.893 110.725 108.800 0.053 0.000 2.313 104 G HA2 -0.038 3.931 3.960 0.015 0.000 0.215 104 G HA3 -0.038 3.931 3.960 0.015 0.000 0.215 104 G C 0.629 175.677 174.900 0.247 0.000 1.023 104 G CA 0.204 45.417 45.100 0.188 0.000 0.626 104 G HN 1.148 nan 8.290 nan 0.000 0.503 105 G N -0.768 108.137 108.800 0.175 0.000 2.237 105 G HA2 0.359 4.327 3.960 0.015 0.000 0.153 105 G HA3 0.359 4.327 3.960 0.015 0.000 0.153 105 G C 0.036 175.164 174.900 0.380 0.000 1.039 105 G CA 0.337 45.566 45.100 0.215 0.000 0.719 105 G HN 2.146 nan 8.290 nan 0.000 0.491 106 F N -0.981 119.014 119.950 0.075 0.000 2.599 106 F HA 0.865 5.401 4.527 0.015 0.000 0.311 106 F C -0.018 175.789 175.800 0.012 0.000 1.076 106 F CA -1.288 56.720 58.000 0.014 0.000 0.937 106 F CB 1.164 40.061 39.000 -0.171 0.000 1.282 106 F HN 0.029 nan 8.300 nan 0.000 0.460 107 T N 3.522 118.119 114.554 0.073 0.000 2.856 107 T HA 0.551 4.910 4.350 0.015 0.000 0.292 107 T C -0.171 174.529 174.700 0.001 0.000 0.980 107 T CA -0.227 61.859 62.100 -0.022 0.000 1.091 107 T CB 0.895 69.802 68.868 0.065 0.000 0.936 107 T HN 0.479 nan 8.240 nan 0.000 0.503 108 I N 2.298 122.811 120.570 -0.096 0.000 2.441 108 I HA 0.347 4.526 4.170 0.015 0.000 0.295 108 I C 0.374 176.400 176.117 -0.152 0.000 0.994 108 I CA -0.728 60.509 61.300 -0.105 0.000 1.144 108 I CB 1.774 39.576 38.000 -0.329 0.000 1.314 108 I HN 0.586 nan 8.210 nan 0.000 0.445 109 E N 5.872 125.969 120.200 -0.171 0.000 2.175 109 E HA 0.593 4.952 4.350 0.015 0.000 0.278 109 E C -1.499 174.825 176.600 -0.460 0.000 0.969 109 E CA -0.488 55.642 56.400 -0.450 0.000 0.796 109 E CB 1.770 31.273 29.700 -0.327 0.000 1.104 109 E HN 0.360 nan 8.360 nan 0.000 0.395 112 C N 0.000 119.331 119.300 0.052 0.000 2.653 112 C HA 0.000 4.469 4.460 0.015 0.000 0.325 112 C CA 0.000 59.068 59.018 0.083 0.000 1.963 112 C CB 0.000 27.817 27.740 0.129 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568