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 2i2u_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 V N 2.889 122.781 119.914 -0.037 0.000 2.400 2 V HA 0.523 4.643 4.120 0.000 0.000 0.263 2 V C 0.158 176.204 176.094 -0.080 0.000 1.026 2 V CA 1.275 63.529 62.300 -0.077 0.000 1.077 2 V CB -0.094 31.663 31.823 -0.109 0.000 1.054 2 V HN 0.662 nan 8.190 nan 0.000 0.477 3 T N 5.165 119.674 114.554 -0.075 0.000 2.885 3 T HA 0.672 5.022 4.350 0.000 0.000 0.285 3 T C -0.344 174.308 174.700 -0.080 0.000 1.019 3 T CA -0.842 61.222 62.100 -0.060 0.000 1.010 3 T CB 1.525 70.374 68.868 -0.033 0.000 1.022 3 T HN 0.490 nan 8.240 nan 0.000 0.466 4 I N 3.001 123.531 120.570 -0.066 0.000 2.428 4 I HA 0.614 4.784 4.170 0.000 0.000 0.289 4 I C 0.374 176.469 176.117 -0.037 0.000 1.019 4 I CA -0.651 60.610 61.300 -0.064 0.000 1.351 4 I CB 0.654 38.634 38.000 -0.034 0.000 1.412 4 I HN 0.806 nan 8.210 nan 0.000 0.513 5 R N 4.166 124.648 120.500 -0.030 0.000 2.741 5 R HA 0.617 4.957 4.340 0.000 0.000 0.276 5 R C -1.829 174.475 176.300 0.008 0.000 1.028 5 R CA -1.037 55.056 56.100 -0.011 0.000 0.865 5 R CB 0.457 30.756 30.300 -0.001 0.000 1.268 5 R HN 0.218 nan 8.270 nan 0.000 0.475 6 L N 0.728 121.968 121.223 0.028 0.000 2.439 6 L HA 0.733 5.073 4.340 0.000 0.000 0.261 6 L C -0.224 176.730 176.870 0.140 0.000 1.153 6 L CA 0.245 55.138 54.840 0.087 0.000 0.808 6 L CB 1.448 43.572 42.059 0.107 0.000 1.126 6 L HN 0.908 nan 8.230 nan 0.000 0.460 7 A N 2.812 125.739 122.820 0.178 0.000 2.357 7 A HA 0.513 4.833 4.320 0.000 0.000 0.295 7 A C -0.424 177.331 177.584 0.284 0.000 1.121 7 A CA -0.695 51.471 52.037 0.215 0.000 0.742 7 A CB 0.633 19.774 19.000 0.235 0.000 1.181 7 A HN 0.644 nan 8.150 nan 0.000 0.454 8 R N 1.877 122.384 120.500 0.012 0.000 2.370 8 R HA 0.293 4.633 4.340 0.000 0.000 0.309 8 R C -0.761 175.534 176.300 -0.008 0.000 1.059 8 R CA 0.280 56.182 56.100 -0.330 0.000 0.981 8 R CB 0.115 30.006 30.300 -0.683 0.000 0.972 8 R HN 0.834 nan 8.270 nan 0.000 0.437 9 H N 2.191 121.216 119.070 -0.076 0.000 2.665 9 H HA 0.244 4.800 4.556 0.000 0.000 0.248 9 H C 0.724 176.078 175.328 0.043 0.000 1.175 9 H CA 0.146 56.197 56.048 0.004 0.000 0.952 9 H CB 1.181 30.967 29.762 0.041 0.000 1.883 9 H HN 0.829 nan 8.280 nan 0.000 0.623 10 G N -0.111 108.762 108.800 0.123 0.000 2.514 10 G HA2 0.506 4.466 3.960 0.000 0.000 0.245 10 G HA3 0.506 4.466 3.960 0.000 0.000 0.245 10 G C 0.396 175.333 174.900 0.062 0.000 1.488 10 G CA 0.245 45.434 45.100 0.149 0.000 1.063 10 G HN 0.424 nan 8.290 nan 0.000 0.557 11 A N -1.085 121.771 122.820 0.059 0.000 3.708 11 A HA 0.724 5.044 4.320 0.000 0.000 0.178 11 A C 0.224 177.822 177.584 0.023 0.000 1.050 11 A CA -0.220 51.834 52.037 0.028 0.000 1.245 11 A CB 0.086 19.103 19.000 0.028 0.000 1.600 11 A HN 0.465 nan 8.150 nan 0.000 0.697 12 K N 0.326 120.739 120.400 0.022 0.000 2.264 12 K HA 0.394 4.714 4.320 0.000 0.000 0.277 12 K C -0.500 176.119 176.600 0.032 0.000 1.067 12 K CA 0.032 56.331 56.287 0.020 0.000 0.900 12 K CB 0.010 32.517 32.500 0.013 0.000 1.124 12 K HN 0.567 nan 8.250 nan 0.000 0.469 13 K N 1.523 121.945 120.400 0.038 0.000 3.606 13 K HA -0.237 4.083 4.320 0.000 0.000 0.279 13 K C -0.499 176.142 176.600 0.068 0.000 1.137 13 K CA 1.629 57.945 56.287 0.049 0.000 1.058 13 K CB -0.790 31.732 32.500 0.038 0.000 1.343 13 K HN 0.610 nan 8.250 nan 0.000 0.462 14 R N 1.473 122.017 120.500 0.072 0.000 2.575 14 R HA 0.230 4.570 4.340 0.000 0.000 0.281 14 R C -2.526 173.856 176.300 0.137 0.000 1.272 14 R CA -1.651 54.507 56.100 0.097 0.000 1.417 14 R CB 0.783 31.131 30.300 0.080 0.000 1.121 14 R HN 0.101 nan 8.270 nan 0.000 0.583 15 P HA 0.090 nan 4.420 nan 0.000 0.276 15 P C -0.809 176.699 177.300 0.346 0.000 1.252 15 P CA -0.247 62.979 63.100 0.210 0.000 0.802 15 P CB 0.854 32.709 31.700 0.258 0.000 1.035 16 F N 1.480 121.545 119.950 0.191 0.000 2.946 16 F HA 0.287 4.814 4.527 -0.000 0.000 0.375 16 F C -0.587 175.402 175.800 0.316 0.000 1.320 16 F CA -0.776 57.378 58.000 0.257 0.000 1.181 16 F CB -0.059 39.010 39.000 0.114 0.000 2.051 16 F HN 0.079 nan 8.300 nan 0.000 0.622 17 Y N 1.595 122.077 120.300 0.303 0.000 2.285 17 Y HA 0.253 4.803 4.550 -0.000 0.000 0.356 17 Y C 0.761 176.830 175.900 0.281 0.000 1.267 17 Y CA 0.184 58.452 58.100 0.279 0.000 1.574 17 Y CB 0.230 38.798 38.460 0.180 0.000 1.378 17 Y HN 0.504 nan 8.280 nan 0.000 0.679 18 Q N 0.208 120.207 119.800 0.332 0.000 3.428 18 Q HA 0.288 4.628 4.340 0.000 0.000 0.186 18 Q C -1.798 174.237 176.000 0.057 0.000 0.793 18 Q CA -0.309 55.609 55.803 0.191 0.000 0.903 18 Q CB 0.839 29.626 28.738 0.081 0.000 1.510 18 Q HN 0.634 nan 8.270 nan 0.000 0.471 19 V N 3.382 123.332 119.914 0.060 0.000 2.678 19 V HA 0.175 4.295 4.120 0.000 0.000 0.304 19 V C -0.597 175.474 176.094 -0.039 0.000 1.086 19 V CA 1.175 63.478 62.300 0.005 0.000 1.246 19 V CB 0.925 32.739 31.823 -0.016 0.000 0.861 19 V HN 0.530 nan 8.190 nan 0.000 0.491 20 V N 6.921 126.806 119.914 -0.048 0.000 3.078 20 V HA 0.639 4.759 4.120 0.000 0.000 0.311 20 V C -0.619 175.432 176.094 -0.072 0.000 1.138 20 V CA -0.502 61.751 62.300 -0.078 0.000 1.007 20 V CB 2.733 34.473 31.823 -0.139 0.000 1.045 20 V HN 0.735 nan 8.190 nan 0.000 0.432 21 V N 5.188 125.034 119.914 -0.114 0.000 2.370 21 V HA 0.943 5.063 4.120 0.000 0.000 0.279 21 V C 0.394 176.333 176.094 -0.260 0.000 1.029 21 V CA 0.632 62.773 62.300 -0.264 0.000 0.870 21 V CB 0.506 32.000 31.823 -0.549 0.000 0.984 21 V HN 1.310 nan 8.190 nan 0.000 0.451 22 A N 3.827 126.518 122.820 -0.216 0.000 2.524 22 A HA 0.636 4.956 4.320 0.000 0.000 0.303 22 A C -1.460 176.042 177.584 -0.137 0.000 1.195 22 A CA -0.556 51.392 52.037 -0.150 0.000 0.651 22 A CB 1.200 20.199 19.000 -0.002 0.000 1.323 22 A HN 0.582 nan 8.150 nan 0.000 0.479 23 D N 0.531 120.879 120.400 -0.087 0.000 2.280 23 D HA 0.353 4.993 4.640 0.000 0.000 0.243 23 D C 1.496 177.774 176.300 -0.037 0.000 1.129 23 D CA 0.589 54.550 54.000 -0.065 0.000 0.848 23 D CB 1.471 42.240 40.800 -0.051 0.000 1.107 23 D HN 0.520 nan 8.370 nan 0.000 0.471 24 S N 4.244 119.924 115.700 -0.032 0.000 2.402 24 S HA -0.245 4.225 4.470 0.000 0.000 0.233 24 S C 1.683 176.276 174.600 -0.011 0.000 1.030 24 S CA 0.742 58.932 58.200 -0.017 0.000 1.003 24 S CB -0.157 63.033 63.200 -0.016 0.000 0.813 24 S HN 0.528 nan 8.310 nan 0.000 0.477 25 R N 1.971 122.462 120.500 -0.015 0.000 2.316 25 R HA 0.100 4.440 4.340 0.000 0.000 0.232 25 R C 0.188 176.481 176.300 -0.011 0.000 1.137 25 R CA 0.990 57.083 56.100 -0.012 0.000 1.012 25 R CB -0.440 29.852 30.300 -0.013 0.000 0.859 25 R HN 0.581 nan 8.270 nan 0.000 0.474 26 N N -1.074 117.620 118.700 -0.011 0.000 2.604 26 N HA 0.379 5.119 4.740 0.000 0.000 0.297 26 N C 0.256 175.767 175.510 0.002 0.000 1.266 26 N CA 0.024 53.068 53.050 -0.009 0.000 0.961 26 N CB 0.401 38.879 38.487 -0.015 0.000 1.166 26 N HN -0.047 nan 8.380 nan 0.000 0.601 27 A N 0.596 123.419 122.820 0.006 0.000 3.344 27 A HA 0.118 4.438 4.320 0.000 0.000 0.147 27 A C 0.605 178.209 177.584 0.034 0.000 1.021 27 A CA 1.542 53.588 52.037 0.014 0.000 1.079 27 A CB -0.264 18.742 19.000 0.011 0.000 0.957 27 A HN 0.890 nan 8.150 nan 0.000 0.543 28 R N -2.335 118.198 120.500 0.055 0.000 2.468 28 R HA 0.250 4.590 4.340 0.000 0.000 0.223 28 R C -1.022 175.363 176.300 0.142 0.000 0.603 28 R CA 0.326 56.480 56.100 0.089 0.000 0.835 28 R CB -0.843 29.489 30.300 0.055 0.000 1.391 28 R HN 0.434 nan 8.270 nan 0.000 0.540 29 N N -0.492 118.302 118.700 0.157 0.000 2.261 29 N HA 0.218 4.958 4.740 0.000 0.000 0.241 29 N C 0.201 175.890 175.510 0.299 0.000 1.374 29 N CA 0.448 53.619 53.050 0.202 0.000 0.802 29 N CB 1.853 40.300 38.487 -0.067 0.000 1.339 29 N HN 0.331 nan 8.380 nan 0.000 0.498 30 G N -0.145 108.811 108.800 0.260 0.000 2.920 30 G HA2 0.025 3.985 3.960 0.000 0.000 0.215 30 G HA3 0.025 3.985 3.960 0.000 0.000 0.215 30 G C -0.047 174.633 174.900 -0.366 0.000 1.523 30 G CA -0.349 44.782 45.100 0.051 0.000 0.667 30 G HN 0.067 nan 8.290 nan 0.000 1.029 31 R N 1.457 121.845 120.500 -0.186 0.000 2.248 31 R HA 0.551 4.891 4.340 0.000 0.000 0.337 31 R C -1.345 174.872 176.300 -0.138 0.000 1.106 31 R CA -0.525 55.418 56.100 -0.262 0.000 0.959 31 R CB -0.736 29.496 30.300 -0.113 0.000 1.075 31 R HN 0.213 nan 8.270 nan 0.000 0.480 32 F N 2.503 122.447 119.950 -0.009 0.000 2.608 32 F HA 0.444 4.971 4.527 0.000 0.000 0.309 32 F C 0.256 176.037 175.800 -0.032 0.000 1.103 32 F CA -1.429 56.552 58.000 -0.032 0.000 0.954 32 F CB 0.669 39.660 39.000 -0.015 0.000 1.267 32 F HN 0.143 nan 8.300 nan 0.000 0.444 33 I N 0.750 121.413 120.570 0.154 0.000 2.133 33 I HA -0.059 4.111 4.170 0.000 0.000 0.238 33 I C 0.349 176.599 176.117 0.222 0.000 1.074 33 I CA 1.419 62.785 61.300 0.110 0.000 1.342 33 I CB -0.075 37.896 38.000 -0.048 0.000 1.053 33 I HN 0.816 nan 8.210 nan 0.000 0.404 34 E N 0.157 120.476 120.200 0.199 0.000 2.388 34 E HA 0.371 4.721 4.350 0.000 0.000 0.280 34 E C -0.689 175.952 176.600 0.070 0.000 1.019 34 E CA -0.869 55.641 56.400 0.182 0.000 0.806 34 E CB 1.742 31.576 29.700 0.224 0.000 1.246 34 E HN -0.009 nan 8.360 nan 0.000 0.443 35 R N 0.545 121.048 120.500 0.006 0.000 2.747 35 R HA 0.383 4.723 4.340 0.000 0.000 0.278 35 R C -0.066 176.234 176.300 0.000 0.000 1.153 35 R CA 0.341 56.402 56.100 -0.064 0.000 1.206 35 R CB 1.183 31.436 30.300 -0.078 0.000 1.161 35 R HN 0.482 nan 8.270 nan 0.000 0.589 36 V N -1.061 118.835 119.914 -0.031 0.000 3.195 36 V HA 0.308 4.428 4.120 0.000 0.000 0.256 36 V C -0.431 175.598 176.094 -0.109 0.000 1.735 36 V CA 0.780 63.066 62.300 -0.022 0.000 1.017 36 V CB 0.950 32.786 31.823 0.022 0.000 0.897 36 V HN 0.957 nan 8.190 nan 0.000 0.387 37 G N 0.508 109.217 108.800 -0.151 0.000 2.411 37 G HA2 0.495 4.455 3.960 0.000 0.000 0.295 37 G HA3 0.495 4.455 3.960 0.000 0.000 0.295 37 G C -1.490 173.298 174.900 -0.187 0.000 1.542 37 G CA -0.070 44.833 45.100 -0.329 0.000 0.814 37 G HN 0.526 nan 8.290 nan 0.000 0.557 38 F N -0.467 119.543 119.950 0.101 0.000 2.594 38 F HA 0.946 5.473 4.527 -0.000 0.000 0.335 38 F C -0.763 175.110 175.800 0.121 0.000 1.058 38 F CA -2.525 55.570 58.000 0.158 0.000 0.981 38 F CB 1.507 40.682 39.000 0.291 0.000 1.289 38 F HN 0.546 nan 8.300 nan 0.000 0.490 39 F N 0.251 120.259 119.950 0.096 0.000 2.675 39 F HA 0.602 5.129 4.527 0.000 0.000 0.324 39 F C -1.563 173.847 175.800 -0.650 0.000 1.106 39 F CA -1.139 56.765 58.000 -0.161 0.000 0.970 39 F CB 2.322 41.249 39.000 -0.121 0.000 1.385 39 F HN 0.764 nan 8.300 nan 0.000 0.489 40 N N 2.166 119.910 118.700 -1.594 0.000 2.718 40 N HA 0.252 4.992 4.740 0.000 0.000 0.260 40 N C -2.728 172.136 175.510 -1.078 0.000 1.089 40 N CA -1.225 51.134 53.050 -1.151 0.000 1.021 40 N CB 2.491 40.442 38.487 -0.892 0.000 1.618 40 N HN 0.259 nan 8.380 nan 0.000 0.554 41 P HA 0.063 nan 4.420 nan 0.000 0.286 41 P C -0.020 177.181 177.300 -0.164 0.000 1.577 41 P CA 0.173 63.151 63.100 -0.205 0.000 0.805 41 P CB -0.019 31.715 31.700 0.057 0.000 1.706 42 I N -0.567 119.852 120.570 -0.251 0.000 4.061 42 I HA 0.210 4.380 4.170 0.000 0.000 0.254 42 I C 1.119 177.152 176.117 -0.140 0.000 1.038 42 I CA 0.186 61.400 61.300 -0.142 0.000 1.945 42 I CB -1.587 36.349 38.000 -0.106 0.000 1.592 42 I HN 0.022 nan 8.210 nan 0.000 0.449 43 A N 1.735 124.460 122.820 -0.159 0.000 2.560 43 A HA -0.203 4.117 4.320 0.000 0.000 0.299 43 A C 0.952 178.498 177.584 -0.064 0.000 1.484 43 A CA 0.943 52.911 52.037 -0.114 0.000 0.749 43 A CB -2.259 16.663 19.000 -0.131 0.000 1.072 43 A HN 0.469 nan 8.150 nan 0.000 0.426 44 S N 0.138 115.807 115.700 -0.050 0.000 3.811 44 S HA 0.391 4.861 4.470 0.000 0.000 0.205 44 S C 0.695 175.282 174.600 -0.021 0.000 1.445 44 S CA 0.689 58.870 58.200 -0.031 0.000 1.097 44 S CB -0.957 62.228 63.200 -0.025 0.000 1.350 44 S HN 0.870 nan 8.310 nan 0.000 0.471 45 E N 0.186 120.374 120.200 -0.020 0.000 2.440 45 E HA -0.280 4.070 4.350 0.000 0.000 0.246 45 E C 0.382 176.976 176.600 -0.010 0.000 1.165 45 E CA 1.322 57.715 56.400 -0.012 0.000 0.726 45 E CB -1.280 28.415 29.700 -0.008 0.000 1.271 45 E HN 0.760 nan 8.360 nan 0.000 0.397 46 K N -0.539 119.853 120.400 -0.013 0.000 4.324 46 K HA 0.373 4.693 4.320 0.000 0.000 0.228 46 K C 0.901 177.499 176.600 -0.002 0.000 1.063 46 K CA -0.387 55.894 56.287 -0.009 0.000 1.901 46 K CB -0.088 32.404 32.500 -0.013 0.000 2.896 46 K HN -0.049 nan 8.250 nan 0.000 0.708 47 E N 1.215 121.415 120.200 -0.001 0.000 4.616 47 E HA -0.013 4.337 4.350 0.000 0.000 0.487 47 E C -0.378 176.237 176.600 0.025 0.000 1.290 47 E CA -0.247 56.160 56.400 0.012 0.000 3.081 47 E CB -0.396 29.309 29.700 0.008 0.000 1.792 47 E HN 0.575 nan 8.360 nan 0.000 0.672 48 E N 0.308 120.541 120.200 0.055 0.000 2.180 48 E HA 0.188 4.538 4.350 0.000 0.000 0.283 48 E C 0.500 177.163 176.600 0.104 0.000 1.061 48 E CA -0.075 56.386 56.400 0.102 0.000 0.861 48 E CB 0.393 30.206 29.700 0.188 0.000 1.056 48 E HN 0.542 nan 8.360 nan 0.000 0.407 49 G N 3.678 112.507 108.800 0.049 0.000 2.838 49 G HA2 0.049 4.009 3.960 0.000 0.000 0.210 49 G HA3 0.049 4.009 3.960 0.000 0.000 0.210 49 G C 0.116 175.018 174.900 0.004 0.000 1.153 49 G CA 0.321 45.401 45.100 -0.033 0.000 0.778 49 G HN 0.544 nan 8.290 nan 0.000 0.539 50 T N -1.121 113.495 114.554 0.104 0.000 2.816 50 T HA 0.739 5.089 4.350 0.000 0.000 0.299 50 T C -1.145 173.560 174.700 0.009 0.000 1.230 50 T CA -0.689 61.475 62.100 0.107 0.000 1.007 50 T CB 2.903 71.831 68.868 0.099 0.000 1.289 50 T HN 0.195 nan 8.240 nan 0.000 0.508 51 R N 0.363 120.789 120.500 -0.123 0.000 2.907 51 R HA 0.388 4.728 4.340 0.000 0.000 0.246 51 R C -1.675 174.493 176.300 -0.220 0.000 1.082 51 R CA -0.391 55.556 56.100 -0.255 0.000 1.003 51 R CB 0.614 30.542 30.300 -0.621 0.000 1.261 51 R HN 0.478 nan 8.270 nan 0.000 0.474 52 L N 2.041 123.180 121.223 -0.139 0.000 3.217 52 L HA 0.270 4.610 4.340 0.000 0.000 0.288 52 L C 0.142 176.976 176.870 -0.060 0.000 1.202 52 L CA 0.321 55.108 54.840 -0.088 0.000 1.027 52 L CB 0.555 42.588 42.059 -0.044 0.000 1.427 52 L HN 0.800 nan 8.230 nan 0.000 0.600 53 D N 0.641 120.996 120.400 -0.074 0.000 2.701 53 D HA -0.250 4.390 4.640 0.000 0.000 0.235 53 D C 1.536 177.836 176.300 -0.001 0.000 1.155 53 D CA 0.535 54.513 54.000 -0.036 0.000 0.649 53 D CB -0.447 40.338 40.800 -0.025 0.000 1.050 53 D HN 0.246 nan 8.370 nan 0.000 0.425 54 L N 0.038 121.258 121.223 -0.005 0.000 2.184 54 L HA -0.399 3.941 4.340 0.000 0.000 0.236 54 L C 2.490 179.378 176.870 0.030 0.000 1.120 54 L CA 2.720 57.567 54.840 0.011 0.000 0.844 54 L CB -0.794 41.267 42.059 0.003 0.000 0.932 54 L HN 0.397 nan 8.230 nan 0.000 0.450 55 D N -0.365 120.047 120.400 0.020 0.000 2.137 55 D HA -0.247 4.393 4.640 0.000 0.000 0.189 55 D C 2.005 178.338 176.300 0.054 0.000 0.998 55 D CA 1.589 55.602 54.000 0.021 0.000 0.839 55 D CB -0.600 40.196 40.800 -0.006 0.000 0.962 55 D HN 0.261 nan 8.370 nan 0.000 0.446 56 R N 0.662 121.199 120.500 0.061 0.000 2.103 56 R HA -0.069 4.271 4.340 0.000 0.000 0.234 56 R C 2.507 178.962 176.300 0.258 0.000 1.132 56 R CA 0.637 56.815 56.100 0.131 0.000 0.925 56 R CB -1.570 28.821 30.300 0.151 0.000 0.842 56 R HN 0.393 nan 8.270 nan 0.000 0.430 57 I N 1.017 121.719 120.570 0.220 0.000 2.194 57 I HA -0.258 3.912 4.170 0.000 0.000 0.246 57 I C 1.834 178.061 176.117 0.184 0.000 1.093 57 I CA 2.091 63.526 61.300 0.226 0.000 1.355 57 I CB -0.735 37.331 38.000 0.111 0.000 1.046 57 I HN 0.141 nan 8.210 nan 0.000 0.413 58 A N -0.102 122.790 122.820 0.120 0.000 1.972 58 A HA -0.303 4.017 4.320 0.000 0.000 0.219 58 A C 2.151 179.783 177.584 0.081 0.000 1.169 58 A CA 1.951 54.037 52.037 0.081 0.000 0.635 58 A CB -1.056 17.976 19.000 0.054 0.000 0.810 58 A HN 0.775 nan 8.150 nan 0.000 0.446 59 H N -2.138 116.928 119.070 -0.006 0.000 2.270 59 H HA -0.189 4.367 4.556 0.000 0.000 0.299 59 H C 1.829 177.104 175.328 -0.088 0.000 1.077 59 H CA 2.159 58.145 56.048 -0.105 0.000 1.294 59 H CB -0.598 29.024 29.762 -0.234 0.000 1.371 59 H HN 0.585 nan 8.280 nan 0.000 0.491 60 W N 0.353 121.487 121.300 -0.276 0.000 2.325 60 W HA -0.205 4.455 4.660 0.000 0.000 0.299 60 W C 2.660 179.061 176.519 -0.197 0.000 1.215 60 W CA 1.452 58.622 57.345 -0.291 0.000 1.244 60 W CB -0.517 28.900 29.460 -0.072 0.000 1.140 60 W HN 0.084 nan 8.180 nan 0.000 0.523 61 V N 0.523 120.502 119.914 0.108 0.000 2.380 61 V HA -0.303 3.817 4.120 0.000 0.000 0.251 61 V C 2.328 178.424 176.094 0.004 0.000 1.063 61 V CA 2.067 64.401 62.300 0.056 0.000 1.055 61 V CB -1.664 30.184 31.823 0.042 0.000 0.657 61 V HN 0.416 nan 8.190 nan 0.000 0.455 62 G N -0.978 107.789 108.800 -0.056 0.000 2.421 62 G HA2 -0.178 3.783 3.960 0.000 0.000 0.217 62 G HA3 -0.178 3.783 3.960 0.000 0.000 0.217 62 G C 1.339 176.195 174.900 -0.074 0.000 1.143 62 G CA 0.217 45.277 45.100 -0.066 0.000 0.784 62 G HN 0.495 nan 8.290 nan 0.000 0.541 63 Q N 0.228 119.950 119.800 -0.130 0.000 2.541 63 Q HA 0.088 4.428 4.340 0.000 0.000 0.215 63 Q C 1.695 177.714 176.000 0.032 0.000 0.977 63 Q CA 0.832 56.593 55.803 -0.069 0.000 0.934 63 Q CB -0.114 28.564 28.738 -0.100 0.000 0.988 63 Q HN 0.628 nan 8.270 nan 0.000 0.521 64 G N -0.395 108.424 108.800 0.032 0.000 2.138 64 G HA2 -0.178 3.782 3.960 0.000 0.000 0.193 64 G HA3 -0.178 3.782 3.960 0.000 0.000 0.193 64 G C 0.421 175.354 174.900 0.055 0.000 0.998 64 G CA 0.070 45.194 45.100 0.040 0.000 0.668 64 G HN 0.604 nan 8.290 nan 0.000 0.516 65 A N -0.751 122.120 122.820 0.086 0.000 2.311 65 A HA 0.879 5.199 4.320 0.000 0.000 0.272 65 A C 0.793 178.396 177.584 0.033 0.000 1.438 65 A CA 1.279 53.360 52.037 0.072 0.000 0.819 65 A CB 0.441 19.524 19.000 0.138 0.000 1.336 65 A HN 1.111 nan 8.150 nan 0.000 0.528 66 T N -1.348 113.214 114.554 0.013 0.000 2.821 66 T HA 0.496 4.846 4.350 0.000 0.000 0.306 66 T C -1.054 173.644 174.700 -0.003 0.000 1.313 66 T CA -0.203 61.900 62.100 0.004 0.000 1.012 66 T CB 1.195 70.059 68.868 -0.006 0.000 1.298 66 T HN 0.634 nan 8.240 nan 0.000 0.502 67 I N 1.066 121.635 120.570 -0.003 0.000 2.982 67 I HA 0.764 4.934 4.170 0.000 0.000 0.312 67 I C -0.145 175.963 176.117 -0.015 0.000 1.041 67 I CA -0.327 60.968 61.300 -0.008 0.000 1.053 67 I CB 2.145 40.142 38.000 -0.004 0.000 1.248 67 I HN 0.599 nan 8.210 nan 0.000 0.471 68 S N 2.015 117.702 115.700 -0.021 0.000 2.578 68 S HA 0.332 4.802 4.470 0.000 0.000 0.301 68 S C 0.670 175.251 174.600 -0.032 0.000 1.091 68 S CA -0.424 57.763 58.200 -0.023 0.000 1.032 68 S CB 0.753 63.940 63.200 -0.022 0.000 1.064 68 S HN 0.674 nan 8.310 nan 0.000 0.508 69 D N 3.444 123.826 120.400 -0.030 0.000 2.133 69 D HA -0.250 4.390 4.640 0.000 0.000 0.192 69 D C 1.773 178.038 176.300 -0.058 0.000 1.001 69 D CA 1.340 55.318 54.000 -0.037 0.000 0.844 69 D CB -0.427 40.355 40.800 -0.031 0.000 0.944 69 D HN 0.507 nan 8.370 nan 0.000 0.447 70 R N 1.553 122.009 120.500 -0.073 0.000 2.082 70 R HA -0.120 4.220 4.340 0.000 0.000 0.228 70 R C 2.439 178.660 176.300 -0.130 0.000 1.140 70 R CA 2.019 58.044 56.100 -0.124 0.000 0.920 70 R CB -1.252 28.959 30.300 -0.149 0.000 0.828 70 R HN 0.172 nan 8.270 nan 0.000 0.430 71 V N 0.987 120.837 119.914 -0.106 0.000 2.252 71 V HA -0.237 3.883 4.120 0.000 0.000 0.249 71 V C 2.189 178.245 176.094 -0.065 0.000 1.056 71 V CA 2.740 64.987 62.300 -0.089 0.000 1.022 71 V CB -1.173 30.615 31.823 -0.057 0.000 0.641 71 V HN 0.577 nan 8.190 nan 0.000 0.445 72 A N 0.108 122.899 122.820 -0.049 0.000 1.892 72 A HA -0.155 4.165 4.320 0.000 0.000 0.218 72 A C 2.365 179.926 177.584 -0.039 0.000 1.188 72 A CA 2.691 54.707 52.037 -0.035 0.000 0.631 72 A CB -1.241 17.742 19.000 -0.027 0.000 0.822 72 A HN 1.140 nan 8.150 nan 0.000 0.447 73 A N -1.590 121.200 122.820 -0.051 0.000 2.235 73 A HA 0.342 4.662 4.320 0.000 0.000 0.208 73 A C 1.921 179.469 177.584 -0.060 0.000 1.172 73 A CA 1.050 53.057 52.037 -0.051 0.000 0.786 73 A CB -0.358 18.609 19.000 -0.056 0.000 0.804 73 A HN 0.594 nan 8.150 nan 0.000 0.479 74 L N -1.259 119.921 121.223 -0.073 0.000 2.470 74 L HA 0.229 4.569 4.340 0.000 0.000 0.219 74 L C 1.854 178.699 176.870 -0.042 0.000 1.071 74 L CA 0.454 55.249 54.840 -0.075 0.000 0.850 74 L CB -0.050 41.930 42.059 -0.131 0.000 1.040 74 L HN 0.344 nan 8.230 nan 0.000 0.475 75 I N 0.282 120.830 120.570 -0.037 0.000 2.335 75 I HA -0.283 3.887 4.170 0.000 0.000 0.251 75 I C 2.091 178.199 176.117 -0.015 0.000 1.129 75 I CA 0.887 62.174 61.300 -0.022 0.000 1.402 75 I CB -0.393 37.597 38.000 -0.017 0.000 1.069 75 I HN 0.204 nan 8.210 nan 0.000 0.424 76 K N 0.815 121.205 120.400 -0.017 0.000 2.155 76 K HA -0.080 4.240 4.320 0.000 0.000 0.203 76 K C 1.721 178.316 176.600 -0.008 0.000 1.052 76 K CA 0.915 57.195 56.287 -0.011 0.000 0.948 76 K CB -0.430 32.062 32.500 -0.013 0.000 0.728 76 K HN 0.390 nan 8.250 nan 0.000 0.448 77 E N 0.722 120.917 120.200 -0.008 0.000 2.393 77 E HA -0.124 4.226 4.350 0.000 0.000 0.201 77 E C 1.449 178.053 176.600 0.007 0.000 1.025 77 E CA 0.698 57.099 56.400 0.002 0.000 0.856 77 E CB 0.077 29.782 29.700 0.010 0.000 0.771 77 E HN 0.002 nan 8.360 nan 0.000 0.526 78 V N 0.468 120.383 119.914 0.002 0.000 3.502 78 V HA 0.036 4.156 4.120 0.000 0.000 0.288 78 V C -1.166 174.928 176.094 -0.000 0.000 1.461 78 V CA 0.043 62.344 62.300 0.003 0.000 1.029 78 V CB -0.345 31.477 31.823 -0.000 0.000 0.843 78 V HN 0.198 nan 8.190 nan 0.000 0.438 79 N N 1.594 120.293 118.700 -0.002 0.000 3.351 79 N HA -0.153 4.587 4.740 0.000 0.000 0.282 79 N C -0.342 175.167 175.510 -0.002 0.000 1.898 79 N CA 0.889 53.938 53.050 -0.002 0.000 2.037 79 N CB -0.329 38.158 38.487 -0.000 0.000 0.724 79 N HN 0.493 nan 8.380 nan 0.000 0.535 80 K N 0.000 120.399 120.400 -0.002 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 80 K CB 0.000 32.500 32.500 0.000 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543