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 3dur_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSAS VKGRFSISRD NSQSILYLQM TLRAEDSATY YcARDGYADY DATA SEQUENCE WGQGTSVTVS S 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.561 176.600 -0.064 0.000 1.382 1 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 V N 4.269 124.072 119.914 -0.185 0.000 2.493 2 V HA 0.021 4.219 4.120 0.130 0.000 0.292 2 V C 0.168 176.198 176.094 -0.107 0.000 1.016 2 V CA 0.777 62.929 62.300 -0.246 0.000 1.097 2 V CB 0.823 32.054 31.823 -0.987 0.000 0.947 2 V HN 0.549 nan 8.190 nan 0.000 0.479 3 Q N 5.261 125.071 119.800 0.018 0.000 2.356 3 Q HA 0.694 5.112 4.340 0.130 0.000 0.270 3 Q C -1.322 174.725 176.000 0.079 0.000 1.058 3 Q CA -0.662 55.164 55.803 0.038 0.000 0.802 3 Q CB 2.840 31.587 28.738 0.016 0.000 1.303 3 Q HN 0.606 nan 8.270 nan 0.000 0.444 4 L N 2.258 123.531 121.223 0.085 0.000 2.381 4 L HA 0.673 5.091 4.340 0.130 0.000 0.274 4 L C -0.991 175.923 176.870 0.072 0.000 0.988 4 L CA -1.043 53.844 54.840 0.078 0.000 0.824 4 L CB 2.011 44.125 42.059 0.091 0.000 1.263 4 L HN 0.322 nan 8.230 nan 0.000 0.410 5 V N 2.072 122.010 119.914 0.041 0.000 2.447 5 V HA 0.298 4.496 4.120 0.130 0.000 0.292 5 V C -0.387 175.746 176.094 0.064 0.000 1.021 5 V CA -0.718 61.616 62.300 0.056 0.000 0.850 5 V CB 1.779 33.621 31.823 0.033 0.000 1.005 5 V HN 0.674 nan 8.190 nan 0.000 0.426 6 E N 2.610 122.876 120.200 0.110 0.000 2.343 6 E HA 0.697 5.126 4.350 0.130 0.000 0.269 6 E C 0.093 176.767 176.600 0.124 0.000 1.047 6 E CA -0.066 56.432 56.400 0.163 0.000 0.874 6 E CB 1.469 31.309 29.700 0.234 0.000 1.033 6 E HN 0.875 nan 8.360 nan 0.000 0.409 7 S N 0.092 115.868 115.700 0.127 0.000 2.607 7 S HA 0.768 5.316 4.470 0.130 0.000 0.273 7 S C 0.489 175.123 174.600 0.058 0.000 1.148 7 S CA -0.353 57.894 58.200 0.078 0.000 0.833 7 S CB 1.793 65.028 63.200 0.057 0.000 1.130 7 S HN 0.874 nan 8.310 nan 0.000 0.470 8 G N -0.268 108.542 108.800 0.018 0.000 2.229 8 G HA2 0.094 4.132 3.960 0.130 0.000 0.189 8 G HA3 0.094 4.132 3.960 0.130 0.000 0.189 8 G C 0.572 175.434 174.900 -0.063 0.000 1.000 8 G CA -0.072 45.013 45.100 -0.024 0.000 0.663 8 G HN 1.511 nan 8.290 nan 0.000 0.493 9 G N 0.144 108.917 108.800 -0.044 0.000 2.491 9 G HA2 0.673 4.711 3.960 0.130 0.000 0.242 9 G HA3 0.673 4.711 3.960 0.130 0.000 0.242 9 G C 0.492 175.368 174.900 -0.040 0.000 1.266 9 G CA 0.625 45.691 45.100 -0.055 0.000 0.844 9 G HN 1.432 nan 8.290 nan 0.000 0.571 10 G N -0.376 108.396 108.800 -0.046 0.000 2.619 10 G HA2 0.535 4.573 3.960 0.130 0.000 0.305 10 G HA3 0.535 4.573 3.960 0.130 0.000 0.305 10 G C -1.739 173.148 174.900 -0.023 0.000 1.330 10 G CA -0.804 44.278 45.100 -0.030 0.000 0.789 10 G HN 0.997 nan 8.290 nan 0.000 0.487 11 L N 0.604 121.817 121.223 -0.017 0.000 2.282 11 L HA 0.827 5.245 4.340 0.130 0.000 0.288 11 L C -0.610 176.250 176.870 -0.017 0.000 1.033 11 L CA -0.477 54.357 54.840 -0.009 0.000 0.807 11 L CB 1.454 43.511 42.059 -0.003 0.000 1.209 11 L HN 0.403 nan 8.230 nan 0.000 0.423 12 V N 3.778 123.683 119.914 -0.015 0.000 3.078 12 V HA 0.456 4.654 4.120 0.130 0.000 0.311 12 V C -0.481 175.609 176.094 -0.007 0.000 1.138 12 V CA -0.884 61.404 62.300 -0.019 0.000 1.007 12 V CB 2.098 33.899 31.823 -0.036 0.000 1.045 12 V HN 0.726 nan 8.190 nan 0.000 0.432 13 Q N 1.828 121.623 119.800 -0.008 0.000 2.299 13 Q HA 0.337 4.756 4.340 0.130 0.000 0.246 13 Q C -2.447 173.555 176.000 0.003 0.000 0.935 13 Q CA -1.664 54.138 55.803 -0.001 0.000 0.887 13 Q CB 1.245 29.981 28.738 -0.004 0.000 1.223 13 Q HN 0.412 nan 8.270 nan 0.000 0.439 14 P HA -0.091 nan 4.420 nan 0.000 0.264 14 P C 0.475 177.779 177.300 0.008 0.000 1.183 14 P CA 1.112 64.220 63.100 0.014 0.000 0.763 14 P CB 0.321 32.029 31.700 0.013 0.000 0.807 15 G N 1.485 110.292 108.800 0.011 0.000 2.217 15 G HA2 -0.174 3.864 3.960 0.130 0.000 0.246 15 G HA3 -0.174 3.864 3.960 0.130 0.000 0.246 15 G C 0.668 175.568 174.900 -0.000 0.000 0.990 15 G CA -0.033 45.070 45.100 0.005 0.000 0.627 15 G HN 0.885 nan 8.290 nan 0.000 0.522 16 G N -0.450 108.348 108.800 -0.003 0.000 2.516 16 G HA2 0.618 4.657 3.960 0.130 0.000 0.276 16 G HA3 0.618 4.657 3.960 0.130 0.000 0.276 16 G C 0.016 174.898 174.900 -0.031 0.000 1.390 16 G CA 0.771 45.859 45.100 -0.019 0.000 1.050 16 G HN 1.107 nan 8.290 nan 0.000 0.519 17 S N -1.711 113.956 115.700 -0.056 0.000 2.588 17 S HA 0.712 5.260 4.470 0.130 0.000 0.275 17 S C -1.428 173.098 174.600 -0.122 0.000 1.130 17 S CA -0.372 57.775 58.200 -0.089 0.000 0.855 17 S CB 1.982 65.135 63.200 -0.079 0.000 1.116 17 S HN 0.563 nan 8.310 nan 0.000 0.472 18 L N 1.370 122.483 121.223 -0.184 0.000 2.622 18 L HA 0.630 5.048 4.340 0.130 0.000 0.258 18 L C -1.283 175.436 176.870 -0.252 0.000 0.996 18 L CA -0.347 54.371 54.840 -0.203 0.000 0.858 18 L CB 2.120 44.031 42.059 -0.246 0.000 1.449 18 L HN 0.759 nan 8.230 nan 0.000 0.411 19 R N 2.570 122.947 120.500 -0.205 0.000 2.476 19 R HA 0.736 5.154 4.340 0.130 0.000 0.305 19 R C -1.776 174.430 176.300 -0.156 0.000 0.965 19 R CA -0.637 55.346 56.100 -0.195 0.000 0.867 19 R CB 1.129 31.350 30.300 -0.132 0.000 1.176 19 R HN 0.504 nan 8.270 nan 0.000 0.447 20 L N 2.057 123.141 121.223 -0.232 0.000 2.343 20 L HA 0.509 4.927 4.340 0.130 0.000 0.275 20 L C -0.124 176.825 176.870 0.131 0.000 1.056 20 L CA 0.062 54.812 54.840 -0.150 0.000 0.804 20 L CB 1.949 43.727 42.059 -0.467 0.000 1.203 20 L HN 0.637 nan 8.230 nan 0.000 0.440 21 S N 0.153 115.987 115.700 0.224 0.000 2.566 21 S HA 0.638 5.186 4.470 0.130 0.000 0.298 21 S C -1.256 173.489 174.600 0.241 0.000 1.083 21 S CA -0.586 57.754 58.200 0.233 0.000 0.978 21 S CB 1.856 65.153 63.200 0.160 0.000 1.073 21 S HN 0.714 nan 8.310 nan 0.000 0.491 22 c N 3.017 121.656 118.600 0.066 0.000 2.660 22 c HA 0.774 5.422 4.570 0.130 0.000 0.336 22 c C 0.019 174.030 174.090 -0.131 0.000 1.058 22 c CA -0.521 55.798 56.329 -0.016 0.000 1.368 22 c CB -1.203 41.195 42.510 -0.186 0.000 1.884 22 c HN 0.969 nan 8.230 nan 0.000 0.454 23 A N 4.786 127.543 122.820 -0.104 0.000 2.366 23 A HA 0.744 5.142 4.320 0.130 0.000 0.272 23 A C 0.499 177.993 177.584 -0.150 0.000 1.135 23 A CA 0.376 52.317 52.037 -0.160 0.000 0.804 23 A CB 0.428 19.365 19.000 -0.104 0.000 1.064 23 A HN 1.426 nan 8.150 nan 0.000 0.499 24 T N -0.236 114.163 114.554 -0.259 0.000 2.908 24 T HA 0.818 5.246 4.350 0.130 0.000 0.290 24 T C -0.292 174.231 174.700 -0.295 0.000 1.034 24 T CA 0.053 62.030 62.100 -0.205 0.000 1.010 24 T CB 1.495 70.253 68.868 -0.183 0.000 1.068 24 T HN 1.726 nan 8.240 nan 0.000 0.481 25 S N -0.042 115.534 115.700 -0.206 0.000 2.596 25 S HA 0.753 5.301 4.470 0.130 0.000 0.270 25 S C 0.652 175.171 174.600 -0.134 0.000 1.155 25 S CA -0.213 57.850 58.200 -0.227 0.000 0.827 25 S CB 1.032 64.152 63.200 -0.133 0.000 1.130 25 S HN 2.452 nan 8.310 nan 0.000 0.467 26 G N 0.096 108.823 108.800 -0.121 0.000 2.157 26 G HA2 0.006 4.045 3.960 0.130 0.000 0.239 26 G HA3 0.006 4.045 3.960 0.130 0.000 0.239 26 G C -0.240 174.732 174.900 0.120 0.000 0.982 26 G CA 0.443 45.543 45.100 -0.000 0.000 0.650 26 G HN 2.054 nan 8.290 nan 0.000 0.527 27 F N -2.496 117.416 119.950 -0.063 0.000 2.741 27 F HA 0.685 5.287 4.527 0.125 0.000 0.311 27 F C -0.214 175.635 175.800 0.081 0.000 1.149 27 F CA -0.947 57.039 58.000 -0.024 0.000 0.930 27 F CB 0.442 39.360 39.000 -0.136 0.000 1.312 27 F HN 0.012 nan 8.300 nan 0.000 0.450 28 T N 3.526 118.248 114.554 0.281 0.000 2.848 28 T HA 0.075 4.504 4.350 0.130 0.000 0.283 28 T C 0.749 175.656 174.700 0.346 0.000 0.919 28 T CA 0.057 62.287 62.100 0.217 0.000 1.071 28 T CB -0.398 68.609 68.868 0.231 0.000 0.912 28 T HN 0.575 nan 8.240 nan 0.000 0.570 29 F N 3.998 123.893 119.950 -0.092 0.000 2.087 29 F HA -0.230 4.380 4.527 0.139 0.000 0.299 29 F C 2.635 178.595 175.800 0.265 0.000 1.100 29 F CA 2.280 60.269 58.000 -0.019 0.000 1.226 29 F CB -0.854 38.042 39.000 -0.174 0.000 0.983 29 F HN 0.597 nan 8.300 nan 0.000 0.479 30 T N -2.891 111.775 114.554 0.188 0.000 2.962 30 T HA -0.152 4.276 4.350 0.130 0.000 0.270 30 T C 1.547 176.334 174.700 0.145 0.000 1.088 30 T CA 1.321 63.514 62.100 0.156 0.000 1.127 30 T CB -0.616 68.406 68.868 0.256 0.000 0.883 30 T HN 0.193 nan 8.240 nan 0.000 0.493 31 D N 0.387 120.906 120.400 0.199 0.000 2.264 31 D HA 0.068 4.787 4.640 0.130 0.000 0.208 31 D C -0.186 176.110 176.300 -0.007 0.000 0.966 31 D CA 0.828 54.883 54.000 0.092 0.000 0.864 31 D CB -0.108 40.709 40.800 0.028 0.000 0.933 31 D HN 0.557 nan 8.370 nan 0.000 0.499 32 Y N -0.930 119.484 120.300 0.190 0.000 2.468 32 Y HA 0.279 4.938 4.550 0.181 0.000 0.342 32 Y C 0.183 176.145 175.900 0.103 0.000 1.021 32 Y CA -1.357 56.843 58.100 0.166 0.000 1.079 32 Y CB 0.884 39.449 38.460 0.174 0.000 1.226 32 Y HN -0.222 nan 8.280 nan 0.000 0.460 33 Y N 1.745 121.998 120.300 -0.078 0.000 2.330 33 Y HA 0.268 4.895 4.550 0.129 0.000 0.341 33 Y C 0.118 175.972 175.900 -0.077 0.000 1.278 33 Y CA -1.186 56.808 58.100 -0.176 0.000 1.453 33 Y CB 0.411 38.625 38.460 -0.410 0.000 1.342 33 Y HN 0.301 nan 8.280 nan 0.000 0.590 34 M N 1.265 120.919 119.600 0.090 0.000 2.259 34 M HA 0.304 4.862 4.480 0.130 0.000 0.304 34 M C -0.586 175.756 176.300 0.071 0.000 1.019 34 M CA -0.702 54.613 55.300 0.025 0.000 0.922 34 M CB 1.835 34.423 32.600 -0.019 0.000 1.600 34 M HN 0.485 nan 8.290 nan 0.000 0.433 35 S N 1.617 117.332 115.700 0.026 0.000 2.608 35 S HA 0.673 5.221 4.470 0.130 0.000 0.291 35 S C -1.377 173.130 174.600 -0.155 0.000 1.146 35 S CA -0.491 57.787 58.200 0.130 0.000 1.043 35 S CB 1.149 64.576 63.200 0.379 0.000 1.037 35 S HN 0.589 nan 8.310 nan 0.000 0.520 36 W N 1.161 122.451 121.300 -0.017 0.000 2.573 36 W HA 0.660 5.401 4.660 0.135 0.000 0.326 36 W C -1.007 175.497 176.519 -0.025 0.000 1.049 36 W CA -0.507 56.851 57.345 0.021 0.000 1.220 36 W CB 1.345 30.841 29.460 0.060 0.000 1.373 36 W HN 0.267 nan 8.180 nan 0.000 0.507 37 V N 4.150 124.295 119.914 0.386 0.000 2.760 37 V HA 0.581 4.779 4.120 0.130 0.000 0.309 37 V C -0.255 176.065 176.094 0.378 0.000 1.077 37 V CA -1.248 61.266 62.300 0.356 0.000 0.910 37 V CB 1.848 33.946 31.823 0.459 0.000 1.008 37 V HN 0.621 nan 8.190 nan 0.000 0.424 38 R N 3.095 123.695 120.500 0.167 0.000 2.919 38 R HA 0.857 5.275 4.340 0.130 0.000 0.260 38 R C -1.028 175.298 176.300 0.044 0.000 1.067 38 R CA -0.964 55.074 56.100 -0.102 0.000 1.003 38 R CB 2.233 32.107 30.300 -0.710 0.000 1.192 38 R HN 0.619 nan 8.270 nan 0.000 0.488 39 Q N 1.435 121.226 119.800 -0.015 0.000 2.444 39 Q HA 0.393 4.811 4.340 0.130 0.000 0.251 39 Q C -2.639 173.366 176.000 0.009 0.000 0.939 39 Q CA -2.095 53.751 55.803 0.072 0.000 0.740 39 Q CB 2.439 31.305 28.738 0.213 0.000 1.308 39 Q HN 0.450 nan 8.270 nan 0.000 0.461 40 P HA 0.155 nan 4.420 nan 0.000 0.271 40 P C -2.569 174.750 177.300 0.030 0.000 1.218 40 P CA -1.142 61.967 63.100 0.015 0.000 0.780 40 P CB 0.068 31.781 31.700 0.023 0.000 0.901 41 P HA 0.003 nan 4.420 nan 0.000 0.258 41 P C 0.958 178.277 177.300 0.031 0.000 1.187 41 P CA 1.557 64.677 63.100 0.033 0.000 0.767 41 P CB -0.355 31.363 31.700 0.031 0.000 0.770 42 G N 2.063 110.882 108.800 0.032 0.000 2.153 42 G HA2 -0.268 3.771 3.960 0.130 0.000 0.252 42 G HA3 -0.268 3.771 3.960 0.130 0.000 0.252 42 G C 0.085 175.001 174.900 0.026 0.000 0.994 42 G CA 0.074 45.190 45.100 0.027 0.000 0.698 42 G HN 0.532 nan 8.290 nan 0.000 0.521 43 K N -0.581 119.838 120.400 0.032 0.000 2.378 43 K HA 0.808 5.206 4.320 0.130 0.000 0.244 43 K C 0.433 177.057 176.600 0.039 0.000 1.039 43 K CA -0.440 55.867 56.287 0.032 0.000 0.863 43 K CB 1.711 34.230 32.500 0.032 0.000 1.326 43 K HN 0.501 nan 8.250 nan 0.000 0.460 44 A N 1.075 123.919 122.820 0.041 0.000 2.366 44 A HA 0.319 4.717 4.320 0.130 0.000 0.249 44 A C 0.013 177.641 177.584 0.073 0.000 1.084 44 A CA -0.419 51.646 52.037 0.047 0.000 0.794 44 A CB -0.167 18.860 19.000 0.044 0.000 1.034 44 A HN 0.606 nan 8.150 nan 0.000 0.491 45 L N 0.835 122.110 121.223 0.086 0.000 2.543 45 L HA 0.113 4.531 4.340 0.130 0.000 0.285 45 L C 0.824 177.790 176.870 0.161 0.000 1.236 45 L CA 0.632 55.558 54.840 0.144 0.000 0.871 45 L CB 0.130 42.282 42.059 0.155 0.000 1.121 45 L HN 0.826 nan 8.230 nan 0.000 0.501 46 E N 2.635 122.948 120.200 0.189 0.000 2.244 46 E HA 0.131 4.559 4.350 0.130 0.000 0.260 46 E C -1.522 175.243 176.600 0.275 0.000 0.884 46 E CA -0.790 55.730 56.400 0.200 0.000 0.777 46 E CB 1.110 30.885 29.700 0.126 0.000 1.197 46 E HN 0.489 nan 8.360 nan 0.000 0.416 47 W N 6.556 127.940 121.300 0.139 0.000 2.238 47 W HA 0.225 4.963 4.660 0.130 0.000 0.321 47 W C -0.384 176.221 176.519 0.143 0.000 1.293 47 W CA -0.132 57.305 57.345 0.154 0.000 1.204 47 W CB 0.627 30.159 29.460 0.121 0.000 1.167 47 W HN 0.658 nan 8.180 nan 0.000 0.553 48 L N 5.382 126.227 121.223 -0.629 0.000 2.500 48 L HA 0.550 4.968 4.340 0.130 0.000 0.219 48 L C 1.120 177.349 176.870 -1.067 0.000 1.057 48 L CA 0.383 54.910 54.840 -0.521 0.000 0.854 48 L CB -0.407 41.629 42.059 -0.038 0.000 1.078 48 L HN 0.660 nan 8.230 nan 0.000 0.480 49 G N 0.192 107.860 108.800 -1.887 0.000 2.328 49 G HA2 0.380 4.418 3.960 0.130 0.000 0.299 49 G HA3 0.380 4.418 3.960 0.130 0.000 0.299 49 G C -1.955 172.671 174.900 -0.455 0.000 1.435 49 G CA -0.506 43.788 45.100 -1.342 0.000 0.865 49 G HN -0.088 nan 8.290 nan 0.000 0.601 50 F N -0.925 119.007 119.950 -0.030 0.000 2.643 50 F HA 0.909 5.524 4.527 0.147 0.000 0.314 50 F C -1.079 174.708 175.800 -0.021 0.000 1.096 50 F CA -2.519 55.557 58.000 0.125 0.000 0.953 50 F CB 1.231 40.471 39.000 0.401 0.000 1.345 50 F HN 0.687 nan 8.300 nan 0.000 0.468 51 I N 0.530 121.308 120.570 0.346 0.000 2.846 51 I HA 0.583 4.831 4.170 0.130 0.000 0.307 51 I C 1.301 177.309 176.117 -0.182 0.000 1.053 51 I CA -0.821 60.560 61.300 0.135 0.000 1.050 51 I CB 2.166 40.240 38.000 0.124 0.000 1.239 51 I HN 1.051 nan 8.210 nan 0.000 0.439 52 G N 4.678 113.270 108.800 -0.346 0.000 2.670 52 G HA2 -0.319 3.719 3.960 0.130 0.000 0.358 52 G HA3 -0.319 3.719 3.960 0.130 0.000 0.358 52 G C 0.318 175.139 174.900 -0.132 0.000 0.746 52 G CA 1.235 46.176 45.100 -0.265 0.000 0.687 52 G HN 0.815 nan 8.290 nan 0.000 0.561 53 Y N -1.724 118.516 120.300 -0.100 0.000 3.491 53 Y HA -0.281 4.353 4.550 0.139 0.000 0.215 53 Y C 1.746 177.613 175.900 -0.055 0.000 1.219 53 Y CA 0.689 58.728 58.100 -0.102 0.000 1.485 53 Y CB -2.895 35.539 38.460 -0.044 0.000 1.450 53 Y HN 0.635 nan 8.280 nan 0.000 0.603 54 T N -2.130 112.445 114.554 0.036 0.000 2.726 54 T HA 0.621 5.049 4.350 0.130 0.000 0.294 54 T C 0.634 175.387 174.700 0.088 0.000 1.013 54 T CA -0.058 62.082 62.100 0.066 0.000 0.996 54 T CB 2.077 70.973 68.868 0.047 0.000 1.016 54 T HN 0.542 nan 8.240 nan 0.000 0.529 55 T N -1.689 112.939 114.554 0.124 0.000 2.896 55 T HA 0.719 5.148 4.350 0.130 0.000 0.297 55 T C -1.399 173.310 174.700 0.015 0.000 1.108 55 T CA -1.036 61.113 62.100 0.081 0.000 1.004 55 T CB 2.285 71.183 68.868 0.051 0.000 1.159 55 T HN 0.698 nan 8.240 nan 0.000 0.499 56 E N 0.417 120.463 120.200 -0.258 0.000 2.408 56 E HA 0.521 4.949 4.350 0.130 0.000 0.275 56 E C -1.682 174.565 176.600 -0.588 0.000 0.935 56 E CA -0.629 55.619 56.400 -0.254 0.000 0.775 56 E CB 2.668 32.195 29.700 -0.287 0.000 1.277 56 E HN 0.796 nan 8.360 nan 0.000 0.455 57 Y N -0.574 119.715 120.300 -0.018 0.000 2.544 57 Y HA 0.204 4.834 4.550 0.135 0.000 0.342 57 Y C 0.467 176.367 175.900 -0.000 0.000 1.062 57 Y CA -1.019 57.008 58.100 -0.121 0.000 1.023 57 Y CB 1.850 40.266 38.460 -0.072 0.000 1.308 57 Y HN 0.459 nan 8.280 nan 0.000 0.457 58 S N 0.562 116.309 115.700 0.079 0.000 2.573 58 S HA 0.300 4.848 4.470 0.130 0.000 0.277 58 S C 1.207 175.863 174.600 0.093 0.000 1.346 58 S CA -0.138 58.171 58.200 0.181 0.000 1.034 58 S CB 1.334 64.626 63.200 0.153 0.000 0.879 58 S HN 0.956 nan 8.310 nan 0.000 0.528 59 A N 2.216 125.086 122.820 0.083 0.000 2.024 59 A HA -0.061 4.337 4.320 0.130 0.000 0.220 59 A C 2.420 179.990 177.584 -0.024 0.000 1.164 59 A CA 1.771 53.825 52.037 0.029 0.000 0.643 59 A CB -1.562 17.457 19.000 0.032 0.000 0.806 59 A HN 1.392 nan 8.150 nan 0.000 0.451 60 S N -0.485 115.200 115.700 -0.026 0.000 2.447 60 S HA -0.054 4.495 4.470 0.130 0.000 0.233 60 S C 1.340 175.820 174.600 -0.200 0.000 1.006 60 S CA 1.425 59.576 58.200 -0.081 0.000 0.957 60 S CB -0.551 62.619 63.200 -0.049 0.000 0.773 60 S HN 1.237 nan 8.310 nan 0.000 0.507 61 V N -3.024 116.748 119.914 -0.237 0.000 3.451 61 V HA 0.439 4.638 4.120 0.130 0.000 0.288 61 V C 0.365 176.247 176.094 -0.354 0.000 1.502 61 V CA -0.522 61.487 62.300 -0.485 0.000 1.026 61 V CB -0.614 30.782 31.823 -0.712 0.000 0.840 61 V HN 0.285 nan 8.190 nan 0.000 0.437 62 K N 1.432 121.712 120.400 -0.200 0.000 2.484 62 K HA 0.382 4.780 4.320 0.130 0.000 0.280 62 K C 1.359 177.804 176.600 -0.258 0.000 1.013 62 K CA 1.445 57.586 56.287 -0.245 0.000 1.029 62 K CB 0.212 32.662 32.500 -0.085 0.000 0.902 62 K HN 0.833 nan 8.250 nan 0.000 0.481 63 G N 4.254 112.851 108.800 -0.339 0.000 2.383 63 G HA2 -0.319 3.719 3.960 0.130 0.000 0.229 63 G HA3 -0.319 3.719 3.960 0.130 0.000 0.229 63 G C 0.973 175.782 174.900 -0.151 0.000 1.089 63 G CA 0.319 45.292 45.100 -0.212 0.000 0.640 63 G HN 0.706 nan 8.290 nan 0.000 0.510 64 R N -0.751 119.660 120.500 -0.148 0.000 2.173 64 R HA 0.348 4.766 4.340 0.130 0.000 0.208 64 R C 0.191 176.631 176.300 0.232 0.000 1.035 64 R CA 0.634 56.719 56.100 -0.026 0.000 1.004 64 R CB 0.183 30.411 30.300 -0.120 0.000 0.917 64 R HN 0.307 nan 8.270 nan 0.000 0.462 65 F N -0.087 119.752 119.950 -0.186 0.000 2.532 65 F HA 0.441 5.046 4.527 0.129 0.000 0.321 65 F C 0.064 175.759 175.800 -0.176 0.000 1.089 65 F CA -2.078 55.833 58.000 -0.149 0.000 0.926 65 F CB 2.013 40.962 39.000 -0.084 0.000 1.168 65 F HN -0.304 nan 8.300 nan 0.000 0.459 66 S N 3.486 119.258 115.700 0.121 0.000 2.557 66 S HA 0.784 5.332 4.470 0.130 0.000 0.291 66 S C -0.955 173.807 174.600 0.271 0.000 1.116 66 S CA -0.495 57.816 58.200 0.185 0.000 0.992 66 S CB 0.637 63.882 63.200 0.075 0.000 1.028 66 S HN 0.433 nan 8.310 nan 0.000 0.484 67 I N 3.965 124.797 120.570 0.438 0.000 2.437 67 I HA 0.582 4.830 4.170 0.130 0.000 0.298 67 I C 0.273 176.566 176.117 0.294 0.000 0.984 67 I CA -0.291 61.215 61.300 0.343 0.000 1.214 67 I CB 1.979 40.171 38.000 0.320 0.000 1.365 67 I HN 0.814 nan 8.210 nan 0.000 0.469 68 S N 5.333 121.225 115.700 0.321 0.000 2.688 68 S HA 0.788 5.336 4.470 0.130 0.000 0.275 68 S C -1.036 173.757 174.600 0.323 0.000 1.175 68 S CA -1.145 57.218 58.200 0.272 0.000 0.818 68 S CB 2.462 65.799 63.200 0.229 0.000 1.157 68 S HN 0.779 nan 8.310 nan 0.000 0.482 69 R N -0.038 120.609 120.500 0.245 0.000 2.668 69 R HA 0.635 5.054 4.340 0.130 0.000 0.272 69 R C -2.254 174.165 176.300 0.198 0.000 1.019 69 R CA -0.673 55.572 56.100 0.243 0.000 0.894 69 R CB 1.477 31.900 30.300 0.206 0.000 1.228 69 R HN 0.596 nan 8.270 nan 0.000 0.460 70 D N 1.525 122.048 120.400 0.205 0.000 2.427 70 D HA 0.205 4.923 4.640 0.130 0.000 0.226 70 D C -0.404 175.952 176.300 0.094 0.000 1.076 70 D CA -0.497 53.584 54.000 0.134 0.000 0.849 70 D CB 1.088 41.988 40.800 0.168 0.000 1.052 70 D HN 0.692 nan 8.370 nan 0.000 0.515 71 N N 0.975 119.719 118.700 0.075 0.000 2.467 71 N HA -0.100 4.718 4.740 0.130 0.000 0.184 71 N C 1.633 177.183 175.510 0.067 0.000 1.106 71 N CA 0.373 53.506 53.050 0.138 0.000 0.892 71 N CB 0.403 38.896 38.487 0.010 0.000 0.969 71 N HN 0.351 nan 8.380 nan 0.000 0.454 72 S N 0.177 115.886 115.700 0.016 0.000 2.425 72 S HA -0.012 4.537 4.470 0.130 0.000 0.225 72 S C 1.559 176.127 174.600 -0.052 0.000 1.024 72 S CA 0.495 58.692 58.200 -0.005 0.000 0.951 72 S CB 0.127 63.328 63.200 0.002 0.000 0.796 72 S HN 0.248 nan 8.310 nan 0.000 0.498 73 Q N 0.494 120.240 119.800 -0.090 0.000 2.247 73 Q HA 0.358 4.776 4.340 0.130 0.000 0.211 73 Q C -0.441 175.365 176.000 -0.323 0.000 0.861 73 Q CA 0.062 55.775 55.803 -0.149 0.000 0.949 73 Q CB 0.682 29.363 28.738 -0.094 0.000 1.115 73 Q HN 0.480 nan 8.270 nan 0.000 0.507 74 S N 0.901 116.316 115.700 -0.476 0.000 3.706 74 S HA -0.150 4.399 4.470 0.130 0.000 0.363 74 S C -0.174 173.651 174.600 -1.292 0.000 0.999 74 S CA 0.505 57.983 58.200 -1.204 0.000 1.143 74 S CB -1.486 61.204 63.200 -0.850 0.000 0.902 74 S HN 0.380 nan 8.310 nan 0.000 0.476 75 I N 0.839 120.915 120.570 -0.824 0.000 2.509 75 I HA 0.588 4.836 4.170 0.130 0.000 0.293 75 I C -0.133 175.709 176.117 -0.459 0.000 1.020 75 I CA -0.942 59.996 61.300 -0.603 0.000 1.088 75 I CB 1.730 39.420 38.000 -0.516 0.000 1.267 75 I HN 0.193 nan 8.210 nan 0.000 0.430 76 L N 6.808 127.843 121.223 -0.314 0.000 2.309 76 L HA 0.547 4.965 4.340 0.130 0.000 0.282 76 L C -1.494 175.288 176.870 -0.147 0.000 1.036 76 L CA 0.057 54.858 54.840 -0.065 0.000 0.806 76 L CB 0.933 43.018 42.059 0.044 0.000 1.220 76 L HN 0.304 nan 8.230 nan 0.000 0.429 77 Y N 4.545 125.081 120.300 0.394 0.000 2.468 77 Y HA 0.658 5.287 4.550 0.131 0.000 0.342 77 Y C -0.749 175.345 175.900 0.324 0.000 1.021 77 Y CA -0.848 57.453 58.100 0.334 0.000 1.079 77 Y CB 1.870 40.411 38.460 0.136 0.000 1.226 77 Y HN 0.494 nan 8.280 nan 0.000 0.460 78 L N 3.018 124.253 121.223 0.020 0.000 2.342 78 L HA 0.473 4.892 4.340 0.130 0.000 0.276 78 L C -0.970 175.668 176.870 -0.386 0.000 0.997 78 L CA -0.771 53.775 54.840 -0.489 0.000 0.838 78 L CB 1.298 42.476 42.059 -1.467 0.000 1.224 78 L HN 0.635 nan 8.230 nan 0.000 0.416 79 Q N 5.070 124.731 119.800 -0.232 0.000 2.349 79 Q HA 0.518 4.936 4.340 0.130 0.000 0.254 79 Q C -1.114 174.685 176.000 -0.334 0.000 0.980 79 Q CA 0.240 55.908 55.803 -0.225 0.000 0.924 79 Q CB 0.808 29.482 28.738 -0.107 0.000 1.209 79 Q HN 0.679 nan 8.270 nan 0.000 0.445 80 M N 1.762 121.075 119.600 -0.478 0.000 2.342 80 M HA 0.337 4.895 4.480 0.130 0.000 0.332 80 M C 0.206 176.396 176.300 -0.184 0.000 1.166 80 M CA -0.613 54.346 55.300 -0.570 0.000 1.086 80 M CB 1.387 33.469 32.600 -0.862 0.000 1.541 80 M HN 0.432 nan 8.290 nan 0.000 0.462 81 T N 3.661 118.264 114.554 0.082 0.000 2.738 81 T HA 0.145 4.573 4.350 0.130 0.000 0.277 81 T C -0.040 174.743 174.700 0.138 0.000 0.981 81 T CA 0.237 62.377 62.100 0.067 0.000 1.211 81 T CB -0.630 68.254 68.868 0.027 0.000 0.932 81 T HN 0.348 nan 8.240 nan 0.000 0.522 82 L N 3.981 125.269 121.223 0.107 0.000 2.387 82 L HA 0.618 5.036 4.340 0.130 0.000 0.266 82 L C 0.877 177.796 176.870 0.082 0.000 1.059 82 L CA -0.858 54.073 54.840 0.151 0.000 0.801 82 L CB 1.040 43.151 42.059 0.086 0.000 1.223 82 L HN 0.492 nan 8.230 nan 0.000 0.456 83 R N 0.055 120.607 120.500 0.085 0.000 2.854 83 R HA 0.514 4.932 4.340 0.130 0.000 0.271 83 R C 0.561 176.894 176.300 0.055 0.000 0.994 83 R CA -0.438 55.689 56.100 0.045 0.000 0.945 83 R CB 1.616 31.925 30.300 0.015 0.000 1.194 83 R HN 0.731 nan 8.270 nan 0.000 0.476 84 A N 1.757 124.599 122.820 0.037 0.000 1.903 84 A HA -0.242 4.156 4.320 0.130 0.000 0.219 84 A C 1.595 179.209 177.584 0.050 0.000 1.191 84 A CA 2.093 54.153 52.037 0.039 0.000 0.638 84 A CB -0.550 18.466 19.000 0.026 0.000 0.823 84 A HN 0.857 nan 8.150 nan 0.000 0.451 85 E N -0.103 120.123 120.200 0.043 0.000 2.516 85 E HA -0.142 4.286 4.350 0.130 0.000 0.199 85 E C -0.038 176.608 176.600 0.076 0.000 1.069 85 E CA 0.991 57.419 56.400 0.046 0.000 0.876 85 E CB -0.420 29.296 29.700 0.027 0.000 0.843 85 E HN 0.548 nan 8.360 nan 0.000 0.530 86 D N 1.182 121.652 120.400 0.117 0.000 2.355 86 D HA 0.019 4.737 4.640 0.130 0.000 0.218 86 D C -0.067 176.383 176.300 0.250 0.000 1.004 86 D CA 0.233 54.368 54.000 0.225 0.000 0.880 86 D CB 0.155 41.147 40.800 0.320 0.000 0.911 86 D HN -0.000 nan 8.370 nan 0.000 0.528 87 S N 0.611 116.403 115.700 0.153 0.000 2.525 87 S HA 0.439 4.987 4.470 0.130 0.000 0.285 87 S C 0.312 174.985 174.600 0.121 0.000 1.283 87 S CA -0.217 58.069 58.200 0.143 0.000 1.072 87 S CB 0.962 64.212 63.200 0.084 0.000 0.867 87 S HN 0.340 nan 8.310 nan 0.000 0.492 88 A N 3.166 126.076 122.820 0.151 0.000 2.522 88 A HA 0.614 5.013 4.320 0.130 0.000 0.291 88 A C -0.537 177.057 177.584 0.016 0.000 1.039 88 A CA -0.939 51.097 52.037 -0.002 0.000 0.643 88 A CB 0.546 19.413 19.000 -0.222 0.000 1.310 88 A HN 0.498 nan 8.150 nan 0.000 0.436 89 T N 1.544 116.049 114.554 -0.083 0.000 2.780 89 T HA 0.515 4.943 4.350 0.130 0.000 0.294 89 T C -1.095 173.427 174.700 -0.296 0.000 0.949 89 T CA 0.800 62.819 62.100 -0.135 0.000 1.074 89 T CB -0.273 68.463 68.868 -0.220 0.000 0.910 89 T HN 0.314 nan 8.240 nan 0.000 0.501 90 Y N 2.614 122.828 120.300 -0.144 0.000 2.328 90 Y HA 0.431 5.058 4.550 0.129 0.000 0.337 90 Y C -0.245 175.683 175.900 0.046 0.000 1.008 90 Y CA -0.823 57.294 58.100 0.028 0.000 1.129 90 Y CB 0.691 39.187 38.460 0.060 0.000 1.185 90 Y HN 0.570 nan 8.280 nan 0.000 0.476 91 Y N 1.900 122.487 120.300 0.479 0.000 2.387 91 Y HA 0.522 5.151 4.550 0.130 0.000 0.336 91 Y C 0.259 176.287 175.900 0.213 0.000 1.067 91 Y CA -1.400 56.932 58.100 0.387 0.000 1.114 91 Y CB 1.145 39.885 38.460 0.467 0.000 1.208 91 Y HN 0.675 nan 8.280 nan 0.000 0.458 92 c N 0.678 119.287 118.600 0.015 0.000 2.365 92 c HA 1.008 5.657 4.570 0.130 0.000 0.349 92 c C -0.078 173.822 174.090 -0.317 0.000 1.191 92 c CA -0.830 55.194 56.329 -0.509 0.000 2.114 92 c CB 0.249 42.191 42.510 -0.946 0.000 2.367 92 c HN 1.017 nan 8.230 nan 0.000 0.530 93 A N 2.623 125.165 122.820 -0.463 0.000 2.488 93 A HA 0.742 5.140 4.320 0.130 0.000 0.298 93 A C -0.448 176.913 177.584 -0.373 0.000 1.044 93 A CA -0.592 51.083 52.037 -0.603 0.000 0.693 93 A CB 0.908 19.077 19.000 -1.385 0.000 1.272 93 A HN 1.049 nan 8.150 nan 0.000 0.402 94 R N 1.293 121.621 120.500 -0.286 0.000 2.537 94 R HA 0.351 4.769 4.340 0.130 0.000 0.280 94 R C -1.038 175.177 176.300 -0.142 0.000 1.058 94 R CA 0.361 56.336 56.100 -0.208 0.000 1.057 94 R CB 0.464 30.509 30.300 -0.425 0.000 0.973 94 R HN 0.816 nan 8.270 nan 0.000 0.438 95 D N 0.899 121.293 120.400 -0.010 0.000 2.664 95 D HA 0.657 5.375 4.640 0.130 0.000 0.292 95 D C -0.230 175.998 176.300 -0.120 0.000 1.214 95 D CA 0.388 54.362 54.000 -0.044 0.000 0.932 95 D CB 1.950 42.749 40.800 -0.003 0.000 1.420 95 D HN 0.600 nan 8.370 nan 0.000 0.471 96 G N -0.704 107.826 108.800 -0.450 0.000 2.198 96 G HA2 0.040 4.078 3.960 0.130 0.000 0.057 96 G HA3 0.040 4.078 3.960 0.130 0.000 0.057 96 G C -0.368 173.983 174.900 -0.914 0.000 0.803 96 G CA 0.681 45.157 45.100 -1.040 0.000 1.140 96 G HN 0.543 nan 8.290 nan 0.000 0.405 97 Y N -1.169 118.985 120.300 -0.243 0.000 2.769 97 Y HA -0.320 4.182 4.550 -0.081 0.000 0.487 97 Y C 2.573 178.409 175.900 -0.107 0.000 1.131 97 Y CA 2.735 60.742 58.100 -0.155 0.000 2.888 97 Y CB -1.928 36.450 38.460 -0.137 0.000 0.920 97 Y HN 1.591 nan 8.280 nan 0.000 0.553 98 A N -0.641 122.205 122.820 0.043 0.000 2.382 98 A HA 0.302 4.701 4.320 0.130 0.000 0.228 98 A C 0.510 178.064 177.584 -0.051 0.000 1.217 98 A CA 0.608 52.648 52.037 0.006 0.000 0.923 98 A CB 0.191 19.208 19.000 0.029 0.000 0.979 98 A HN 0.485 nan 8.150 nan 0.000 0.515 99 D N -0.386 119.944 120.400 -0.117 0.000 2.686 99 D HA -0.209 4.510 4.640 0.130 0.000 0.235 99 D C -0.852 175.396 176.300 -0.088 0.000 1.160 99 D CA 0.991 54.907 54.000 -0.139 0.000 0.645 99 D CB -1.902 38.831 40.800 -0.111 0.000 1.039 99 D HN 0.526 nan 8.370 nan 0.000 0.423 100 Y N -1.881 118.398 120.300 -0.034 0.000 3.207 100 Y HA -0.200 4.424 4.550 0.124 0.000 0.387 100 Y C 0.834 176.719 175.900 -0.026 0.000 1.063 100 Y CA 1.098 59.203 58.100 0.009 0.000 1.505 100 Y CB 0.001 38.359 38.460 -0.171 0.000 0.962 100 Y HN 0.168 nan 8.280 nan 0.000 0.583 101 W N 1.261 122.612 121.300 0.085 0.000 2.936 101 W HA 0.610 5.350 4.660 0.133 0.000 0.338 101 W C 0.412 176.992 176.519 0.101 0.000 1.121 101 W CA -0.763 56.612 57.345 0.049 0.000 1.209 101 W CB 1.408 30.840 29.460 -0.047 0.000 1.420 101 W HN 0.717 nan 8.180 nan 0.000 0.516 102 G N 0.563 109.572 108.800 0.348 0.000 2.535 102 G HA2 0.196 4.234 3.960 0.130 0.000 0.282 102 G HA3 0.196 4.234 3.960 0.130 0.000 0.282 102 G C 0.234 175.364 174.900 0.384 0.000 1.350 102 G CA -0.236 45.039 45.100 0.292 0.000 1.039 102 G HN 0.405 nan 8.290 nan 0.000 0.509 103 Q N -0.476 119.500 119.800 0.293 0.000 2.392 103 Q HA 0.230 4.648 4.340 0.130 0.000 0.203 103 Q C 1.160 177.338 176.000 0.296 0.000 0.917 103 Q CA 0.735 56.711 55.803 0.287 0.000 0.939 103 Q CB 0.352 29.193 28.738 0.172 0.000 1.063 103 Q HN 1.132 nan 8.270 nan 0.000 0.516 104 G N 0.934 109.876 108.800 0.235 0.000 2.692 104 G HA2 -0.147 3.891 3.960 0.130 0.000 0.686 104 G HA3 -0.147 3.891 3.960 0.130 0.000 0.686 104 G C -0.483 174.425 174.900 0.013 0.000 1.243 104 G CA -0.273 44.789 45.100 -0.063 0.000 0.782 104 G HN 0.133 nan 8.290 nan 0.000 0.625 105 T N -1.109 113.461 114.554 0.027 0.000 2.907 105 T HA 0.753 5.181 4.350 0.130 0.000 0.292 105 T C 0.061 174.795 174.700 0.057 0.000 1.043 105 T CA -0.033 62.099 62.100 0.053 0.000 1.003 105 T CB 2.007 70.919 68.868 0.072 0.000 1.084 105 T HN 1.589 nan 8.240 nan 0.000 0.483 106 S N 0.907 116.634 115.700 0.046 0.000 2.462 106 S HA 0.632 5.180 4.470 0.130 0.000 0.294 106 S C -0.735 173.905 174.600 0.068 0.000 1.144 106 S CA -0.566 57.671 58.200 0.061 0.000 1.088 106 S CB 0.277 63.499 63.200 0.036 0.000 1.009 106 S HN 0.586 nan 8.310 nan 0.000 0.484 107 V N 5.104 125.093 119.914 0.124 0.000 2.444 107 V HA 0.470 4.668 4.120 0.130 0.000 0.294 107 V C -0.229 175.919 176.094 0.091 0.000 1.022 107 V CA -0.602 61.743 62.300 0.075 0.000 0.850 107 V CB 1.927 33.772 31.823 0.036 0.000 0.992 107 V HN 0.969 nan 8.190 nan 0.000 0.426 108 T N 4.487 119.068 114.554 0.046 0.000 2.779 108 T HA 0.596 5.024 4.350 0.130 0.000 0.280 108 T C -0.432 174.288 174.700 0.034 0.000 0.987 108 T CA -0.426 61.701 62.100 0.046 0.000 0.966 108 T CB 1.654 70.540 68.868 0.031 0.000 0.933 108 T HN 0.322 nan 8.240 nan 0.000 0.442 109 V N 3.071 123.012 119.914 0.044 0.000 2.350 109 V HA 0.725 4.924 4.120 0.130 0.000 0.285 109 V C -0.155 175.957 176.094 0.029 0.000 1.014 109 V CA -0.570 61.750 62.300 0.034 0.000 0.831 109 V CB 1.298 33.151 31.823 0.051 0.000 1.000 109 V HN 0.916 nan 8.190 nan 0.000 0.433 110 S N 3.611 119.322 115.700 0.018 0.000 2.603 110 S HA 0.585 5.133 4.470 0.130 0.000 0.274 110 S C -0.082 174.524 174.600 0.010 0.000 1.168 110 S CA -0.485 57.724 58.200 0.016 0.000 0.963 110 S CB 1.729 64.938 63.200 0.015 0.000 1.078 110 S HN 0.718 nan 8.310 nan 0.000 0.477 111 S N 0.000 115.705 115.700 0.009 0.000 2.498 111 S HA 0.000 4.548 4.470 0.130 0.000 0.327 111 S CA 0.000 58.203 58.200 0.006 0.000 1.107 111 S CB 0.000 63.203 63.200 0.005 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517