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 1y96_1_D DATA FIRST_RESID 49 DATA SEQUENCE ESLESQEQRA RAALRERYLR SLLAMVGHQV SFTLHEGVRV AAHFGATDLD DATA SEQUENCE VANFYVSQLQ TPIGVQAEAL LRCSDIISYT FKP 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 49 E HA 0.000 nan 4.350 nan 0.000 0.291 49 E C 0.000 176.602 176.600 0.004 0.000 1.382 49 E CA 0.000 56.402 56.400 0.004 0.000 0.976 49 E CB 0.000 29.703 29.700 0.004 0.000 0.812 50 S N 3.079 118.781 115.700 0.004 0.000 2.589 50 S HA 0.103 4.573 4.470 0.000 0.000 0.265 50 S C 1.266 175.869 174.600 0.004 0.000 1.342 50 S CA -0.555 57.647 58.200 0.004 0.000 1.005 50 S CB 0.698 63.901 63.200 0.004 0.000 0.909 50 S HN 0.506 nan 8.310 nan 0.000 0.555 51 L N 1.305 122.530 121.223 0.003 0.000 2.042 51 L HA -0.023 4.317 4.340 0.000 0.000 0.210 51 L C 2.793 179.666 176.870 0.004 0.000 1.076 51 L CA 2.154 56.996 54.840 0.003 0.000 0.749 51 L CB -1.616 40.444 42.059 0.003 0.000 0.893 51 L HN 1.012 nan 8.230 nan 0.000 0.432 52 E N -1.324 118.879 120.200 0.004 0.000 2.077 52 E HA -0.234 4.116 4.350 0.000 0.000 0.193 52 E C 2.391 178.995 176.600 0.006 0.000 0.989 52 E CA 1.350 57.752 56.400 0.005 0.000 0.800 52 E CB -0.016 29.687 29.700 0.005 0.000 0.746 52 E HN 0.393 nan 8.360 nan 0.000 0.452 53 S N -0.307 115.396 115.700 0.006 0.000 2.368 53 S HA -0.181 4.289 4.470 0.000 0.000 0.224 53 S C 1.967 176.571 174.600 0.007 0.000 1.029 53 S CA 1.300 59.504 58.200 0.007 0.000 0.988 53 S CB -0.138 63.066 63.200 0.006 0.000 0.838 53 S HN 0.327 nan 8.310 nan 0.000 0.462 54 Q N 0.221 120.024 119.800 0.006 0.000 2.084 54 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 54 Q C 2.168 178.172 176.000 0.007 0.000 0.978 54 Q CA 1.830 57.637 55.803 0.006 0.000 0.844 54 Q CB -0.198 28.543 28.738 0.005 0.000 0.898 54 Q HN 0.887 nan 8.270 nan 0.000 0.426 55 E N 0.152 120.356 120.200 0.006 0.000 2.208 55 E HA -0.169 4.181 4.350 0.000 0.000 0.193 55 E C 1.860 178.465 176.600 0.008 0.000 0.988 55 E CA 0.795 57.199 56.400 0.006 0.000 0.828 55 E CB -0.042 29.660 29.700 0.004 0.000 0.763 55 E HN 0.134 nan 8.360 nan 0.000 0.478 56 Q N 0.551 120.356 119.800 0.009 0.000 2.119 56 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 56 Q C 2.182 178.190 176.000 0.013 0.000 0.972 56 Q CA 1.329 57.139 55.803 0.011 0.000 0.847 56 Q CB -0.260 28.484 28.738 0.011 0.000 0.903 56 Q HN 0.385 nan 8.270 nan 0.000 0.433 57 R N 0.072 120.579 120.500 0.012 0.000 2.075 57 R HA -0.080 4.260 4.340 0.000 0.000 0.232 57 R C 2.141 178.450 176.300 0.015 0.000 1.126 57 R CA 1.180 57.288 56.100 0.013 0.000 0.963 57 R CB -0.113 30.193 30.300 0.011 0.000 0.858 57 R HN 0.212 nan 8.270 nan 0.000 0.435 58 A N 1.144 123.972 122.820 0.013 0.000 1.877 58 A HA -0.217 4.103 4.320 0.000 0.000 0.216 58 A C 2.162 179.756 177.584 0.017 0.000 1.186 58 A CA 1.549 53.594 52.037 0.013 0.000 0.620 58 A CB -0.611 18.394 19.000 0.009 0.000 0.822 58 A HN 0.378 nan 8.150 nan 0.000 0.443 59 R N -0.295 120.215 120.500 0.015 0.000 2.083 59 R HA -0.145 4.195 4.340 0.000 0.000 0.237 59 R C 2.306 178.623 176.300 0.028 0.000 1.137 59 R CA 1.689 57.800 56.100 0.018 0.000 0.951 59 R CB -0.502 29.807 30.300 0.015 0.000 0.851 59 R HN 0.420 nan 8.270 nan 0.000 0.434 60 A N 0.695 123.532 122.820 0.028 0.000 1.908 60 A HA -0.145 4.175 4.320 0.000 0.000 0.218 60 A C 2.382 179.990 177.584 0.040 0.000 1.181 60 A CA 1.910 53.967 52.037 0.034 0.000 0.627 60 A CB -0.839 18.177 19.000 0.027 0.000 0.818 60 A HN 0.592 nan 8.150 nan 0.000 0.445 61 A N -0.495 122.346 122.820 0.034 0.000 1.898 61 A HA 0.042 4.362 4.320 0.000 0.000 0.216 61 A C 2.177 179.791 177.584 0.049 0.000 1.181 61 A CA 1.371 53.430 52.037 0.037 0.000 0.620 61 A CB -0.565 18.452 19.000 0.028 0.000 0.819 61 A HN 0.462 nan 8.150 nan 0.000 0.442 62 L N -1.122 120.129 121.223 0.047 0.000 2.017 62 L HA -0.191 4.149 4.340 0.000 0.000 0.208 62 L C 2.773 179.701 176.870 0.097 0.000 1.073 62 L CA 1.779 56.653 54.840 0.057 0.000 0.745 62 L CB -0.418 41.659 42.059 0.031 0.000 0.894 62 L HN 0.364 nan 8.230 nan 0.000 0.432 63 R N 0.589 121.143 120.500 0.089 0.000 2.073 63 R HA -0.207 4.133 4.340 0.000 0.000 0.234 63 R C 2.135 178.525 176.300 0.151 0.000 1.134 63 R CA 1.805 57.983 56.100 0.130 0.000 0.952 63 R CB -0.399 29.956 30.300 0.093 0.000 0.850 63 R HN 0.366 nan 8.270 nan 0.000 0.433 64 E N -0.534 119.726 120.200 0.101 0.000 2.058 64 E HA -0.222 4.128 4.350 0.000 0.000 0.194 64 E C 1.858 178.510 176.600 0.087 0.000 0.997 64 E CA 1.026 57.474 56.400 0.081 0.000 0.801 64 E CB -0.027 29.707 29.700 0.057 0.000 0.746 64 E HN 0.039 nan 8.360 nan 0.000 0.450 65 R N -0.301 120.258 120.500 0.098 0.000 2.096 65 R HA -0.146 4.194 4.340 0.000 0.000 0.235 65 R C 2.083 178.464 176.300 0.135 0.000 1.127 65 R CA 1.219 57.378 56.100 0.097 0.000 0.968 65 R CB -0.992 29.362 30.300 0.090 0.000 0.861 65 R HN 0.383 nan 8.270 nan 0.000 0.440 66 Y N 0.821 121.153 120.300 0.053 0.000 2.163 66 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 66 Y C 2.030 177.975 175.900 0.075 0.000 1.136 66 Y CA 1.477 59.620 58.100 0.071 0.000 1.147 66 Y CB -0.355 38.151 38.460 0.077 0.000 0.987 66 Y HN -0.054 nan 8.280 nan 0.000 0.509 67 L N -0.397 120.836 121.223 0.016 0.000 2.093 67 L HA -0.207 4.133 4.340 0.000 0.000 0.208 67 L C 2.595 179.421 176.870 -0.073 0.000 1.085 67 L CA 1.324 56.127 54.840 -0.062 0.000 0.755 67 L CB -0.529 41.553 42.059 0.038 0.000 0.904 67 L HN 0.124 nan 8.230 nan 0.000 0.435 68 R N -0.006 120.483 120.500 -0.019 0.000 2.096 68 R HA -0.149 4.191 4.340 0.000 0.000 0.235 68 R C 2.629 178.920 176.300 -0.016 0.000 1.127 68 R CA 1.703 57.801 56.100 -0.004 0.000 0.968 68 R CB -0.424 29.889 30.300 0.022 0.000 0.861 68 R HN 0.485 nan 8.270 nan 0.000 0.440 69 S N 0.762 116.437 115.700 -0.042 0.000 2.402 69 S HA -0.071 4.399 4.470 0.000 0.000 0.229 69 S C 2.049 176.599 174.600 -0.083 0.000 1.021 69 S CA 0.772 58.964 58.200 -0.014 0.000 0.974 69 S CB -0.289 62.919 63.200 0.013 0.000 0.800 69 S HN 0.225 nan 8.310 nan 0.000 0.484 70 L N 0.492 121.571 121.223 -0.238 0.000 2.109 70 L HA 0.087 4.427 4.340 0.000 0.000 0.207 70 L C 2.620 179.424 176.870 -0.110 0.000 1.086 70 L CA 0.861 55.521 54.840 -0.300 0.000 0.760 70 L CB -0.538 41.302 42.059 -0.365 0.000 0.910 70 L HN 0.308 nan 8.230 nan 0.000 0.437 71 L N -0.191 121.002 121.223 -0.050 0.000 2.083 71 L HA -0.194 4.146 4.340 0.000 0.000 0.209 71 L C 2.772 179.665 176.870 0.037 0.000 1.083 71 L CA 1.162 56.006 54.840 0.007 0.000 0.752 71 L CB -0.658 41.403 42.059 0.004 0.000 0.899 71 L HN 0.243 nan 8.230 nan 0.000 0.433 72 A N -0.794 122.056 122.820 0.050 0.000 2.067 72 A HA -0.197 4.123 4.320 0.000 0.000 0.219 72 A C 2.231 179.909 177.584 0.158 0.000 1.158 72 A CA 1.316 53.432 52.037 0.132 0.000 0.661 72 A CB -0.434 18.664 19.000 0.164 0.000 0.801 72 A HN 0.447 nan 8.150 nan 0.000 0.452 73 M N -0.383 119.150 119.600 -0.112 0.000 2.541 73 M HA 0.120 4.600 4.480 0.000 0.000 0.252 73 M C -0.193 176.120 176.300 0.021 0.000 1.125 73 M CA 0.281 55.234 55.300 -0.577 0.000 1.091 73 M CB 0.052 31.941 32.600 -1.185 0.000 1.420 73 M HN 0.049 nan 8.290 nan 0.000 0.486 74 V N 1.738 121.749 119.914 0.162 0.000 2.599 74 V HA 0.150 4.270 4.120 0.000 0.000 0.300 74 V C 1.325 177.390 176.094 -0.049 0.000 1.034 74 V CA 1.229 63.583 62.300 0.090 0.000 1.115 74 V CB 0.077 31.884 31.823 -0.027 0.000 0.934 74 V HN 0.778 nan 8.190 nan 0.000 0.485 75 G N 3.335 112.080 108.800 -0.092 0.000 2.162 75 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 75 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 75 G C 0.181 174.935 174.900 -0.242 0.000 0.976 75 G CA 0.124 45.142 45.100 -0.137 0.000 0.655 75 G HN 0.750 nan 8.290 nan 0.000 0.533 76 H N -0.210 118.790 119.070 -0.117 0.000 2.483 76 H HA 0.516 5.072 4.556 0.000 0.000 0.338 76 H C 0.501 175.617 175.328 -0.354 0.000 1.152 76 H CA -0.396 55.541 56.048 -0.185 0.000 1.264 76 H CB 1.536 31.241 29.762 -0.094 0.000 1.510 76 H HN 0.283 nan 8.280 nan 0.000 0.530 77 Q N 1.527 121.161 119.800 -0.277 0.000 2.297 77 Q HA 0.252 4.592 4.340 0.000 0.000 0.267 77 Q C -1.336 174.648 176.000 -0.027 0.000 1.006 77 Q CA -0.113 55.545 55.803 -0.243 0.000 0.896 77 Q CB 0.298 28.956 28.738 -0.133 0.000 1.186 77 Q HN 0.329 nan 8.270 nan 0.000 0.392 78 V N 3.725 123.629 119.914 -0.018 0.000 2.588 78 V HA 0.413 4.533 4.120 0.000 0.000 0.304 78 V C -0.703 175.290 176.094 -0.168 0.000 1.042 78 V CA -0.839 61.380 62.300 -0.134 0.000 0.877 78 V CB 2.236 33.841 31.823 -0.364 0.000 0.996 78 V HN 0.832 nan 8.190 nan 0.000 0.425 79 S N 5.097 120.704 115.700 -0.156 0.000 2.430 79 S HA 0.630 5.100 4.470 0.000 0.000 0.289 79 S C -0.608 173.874 174.600 -0.196 0.000 1.143 79 S CA -0.228 57.926 58.200 -0.075 0.000 1.067 79 S CB 0.083 63.280 63.200 -0.005 0.000 0.964 79 S HN 0.437 nan 8.310 nan 0.000 0.485 80 F N 1.566 121.588 119.950 0.120 0.000 2.404 80 F HA 0.352 4.879 4.527 0.000 0.000 0.339 80 F C 1.056 176.899 175.800 0.071 0.000 1.105 80 F CA -0.596 57.474 58.000 0.117 0.000 1.087 80 F CB 1.290 40.352 39.000 0.104 0.000 1.143 80 F HN 0.262 nan 8.300 nan 0.000 0.491 81 T N 5.287 119.967 114.554 0.210 0.000 2.756 81 T HA 0.533 4.883 4.350 0.000 0.000 0.290 81 T C -0.411 174.342 174.700 0.089 0.000 0.985 81 T CA -0.465 61.706 62.100 0.120 0.000 0.955 81 T CB 0.542 69.448 68.868 0.062 0.000 0.930 81 T HN 0.087 nan 8.240 nan 0.000 0.451 82 L N 2.459 123.722 121.223 0.067 0.000 2.331 82 L HA 0.510 4.850 4.340 0.000 0.000 0.268 82 L C 0.791 177.668 176.870 0.012 0.000 1.015 82 L CA -0.963 53.877 54.840 0.000 0.000 0.807 82 L CB 0.471 42.546 42.059 0.028 0.000 1.293 82 L HN 0.579 nan 8.230 nan 0.000 0.451 83 H N 1.478 120.568 119.070 0.033 0.000 2.836 83 H HA 0.067 4.623 4.556 0.000 0.000 0.368 83 H C 0.189 175.530 175.328 0.021 0.000 1.164 83 H CA 0.469 56.530 56.048 0.022 0.000 1.425 83 H CB 0.497 30.266 29.762 0.013 0.000 1.414 83 H HN 0.403 nan 8.280 nan 0.000 0.614 84 E N 0.419 120.719 120.200 0.167 0.000 2.791 84 E HA -0.204 4.146 4.350 0.000 0.000 0.271 84 E C 1.004 177.647 176.600 0.072 0.000 1.044 84 E CA 1.081 57.531 56.400 0.084 0.000 0.814 84 E CB -1.917 27.821 29.700 0.063 0.000 1.400 84 E HN 1.091 nan 8.360 nan 0.000 0.423 85 G N -1.116 107.732 108.800 0.080 0.000 2.155 85 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 85 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 85 G C 0.415 175.350 174.900 0.059 0.000 0.983 85 G CA 0.361 45.498 45.100 0.062 0.000 0.676 85 G HN 0.382 nan 8.290 nan 0.000 0.528 86 V N 0.247 120.201 119.914 0.066 0.000 2.488 86 V HA 0.546 4.666 4.120 0.000 0.000 0.277 86 V C 0.849 176.988 176.094 0.076 0.000 1.046 86 V CA -0.011 62.327 62.300 0.064 0.000 0.986 86 V CB 1.256 33.114 31.823 0.059 0.000 0.989 86 V HN 0.395 nan 8.190 nan 0.000 0.475 87 R N 3.000 123.548 120.500 0.079 0.000 2.494 87 R HA 0.801 5.141 4.340 0.000 0.000 0.305 87 R C -1.210 175.158 176.300 0.114 0.000 0.959 87 R CA -0.303 55.857 56.100 0.099 0.000 0.864 87 R CB 2.051 32.398 30.300 0.078 0.000 1.159 87 R HN 0.545 nan 8.270 nan 0.000 0.446 88 V N 1.694 121.708 119.914 0.168 0.000 3.012 88 V HA 0.859 4.979 4.120 0.000 0.000 0.307 88 V C -1.542 174.712 176.094 0.268 0.000 1.166 88 V CA -0.565 61.843 62.300 0.179 0.000 0.974 88 V CB 2.252 34.160 31.823 0.143 0.000 1.040 88 V HN 0.854 nan 8.190 nan 0.000 0.428 89 A N 4.357 127.310 122.820 0.221 0.000 2.331 89 A HA 1.048 5.368 4.320 0.000 0.000 0.320 89 A C -0.320 177.419 177.584 0.259 0.000 1.138 89 A CA 0.122 52.300 52.037 0.235 0.000 0.790 89 A CB 1.475 20.561 19.000 0.144 0.000 1.206 89 A HN 2.182 nan 8.150 nan 0.000 0.470 90 A N 1.846 124.869 122.820 0.339 0.000 2.606 90 A HA 0.669 4.989 4.320 0.000 0.000 0.293 90 A C -0.853 176.933 177.584 0.336 0.000 1.082 90 A CA -0.679 51.558 52.037 0.333 0.000 0.685 90 A CB 0.620 19.796 19.000 0.293 0.000 1.284 90 A HN 0.889 nan 8.150 nan 0.000 0.408 91 H N 0.391 119.544 119.070 0.138 0.000 2.848 91 H HA 0.213 4.769 4.556 0.000 0.000 0.317 91 H C -1.090 174.305 175.328 0.111 0.000 1.046 91 H CA 0.843 56.947 56.048 0.094 0.000 1.470 91 H CB 0.748 30.507 29.762 -0.004 0.000 1.483 91 H HN 0.518 nan 8.280 nan 0.000 0.548 92 F N 3.055 123.008 119.950 0.004 0.000 2.411 92 F HA 0.324 4.851 4.527 0.000 0.000 0.355 92 F C 0.731 176.447 175.800 -0.140 0.000 1.117 92 F CA -0.469 57.498 58.000 -0.054 0.000 1.139 92 F CB 1.032 39.946 39.000 -0.145 0.000 1.120 92 F HN 0.545 nan 8.300 nan 0.000 0.493 93 G N 3.777 112.051 108.800 -0.878 0.000 2.645 93 G HA2 0.527 4.487 3.960 0.000 0.000 0.207 93 G HA3 0.527 4.487 3.960 0.000 0.000 0.207 93 G C -0.168 174.192 174.900 -0.901 0.000 1.145 93 G CA 0.499 45.133 45.100 -0.778 0.000 0.831 93 G HN 1.065 nan 8.290 nan 0.000 0.563 94 A N -1.224 120.967 122.820 -1.049 0.000 2.515 94 A HA 0.667 4.987 4.320 0.000 0.000 0.292 94 A C -0.455 176.937 177.584 -0.319 0.000 1.065 94 A CA 0.284 51.954 52.037 -0.612 0.000 0.641 94 A CB 0.456 19.356 19.000 -0.167 0.000 1.306 94 A HN 0.910 nan 8.150 nan 0.000 0.441 95 T N -1.149 113.367 114.554 -0.062 0.000 2.940 95 T HA 0.678 5.028 4.350 0.000 0.000 0.288 95 T C -0.288 174.458 174.700 0.076 0.000 1.045 95 T CA 0.017 62.182 62.100 0.108 0.000 1.018 95 T CB 1.181 70.156 68.868 0.179 0.000 1.151 95 T HN 0.943 nan 8.240 nan 0.000 0.529 96 D N 0.837 121.297 120.400 0.099 0.000 2.393 96 D HA 0.098 4.738 4.640 0.000 0.000 0.246 96 D C 1.386 177.728 176.300 0.070 0.000 1.275 96 D CA -0.988 53.045 54.000 0.056 0.000 0.979 96 D CB 0.183 41.009 40.800 0.042 0.000 1.101 96 D HN 0.259 nan 8.370 nan 0.000 0.505 97 L N -0.467 120.786 121.223 0.050 0.000 2.093 97 L HA -0.102 4.238 4.340 0.000 0.000 0.208 97 L C 1.223 178.137 176.870 0.073 0.000 1.085 97 L CA 1.800 56.672 54.840 0.053 0.000 0.755 97 L CB -0.993 41.087 42.059 0.035 0.000 0.904 97 L HN 0.505 nan 8.230 nan 0.000 0.435 98 D N -0.914 119.531 120.400 0.075 0.000 2.328 98 D HA -0.004 4.636 4.640 0.000 0.000 0.221 98 D C 0.970 177.344 176.300 0.124 0.000 1.072 98 D CA 0.121 54.172 54.000 0.085 0.000 0.850 98 D CB 0.152 40.989 40.800 0.062 0.000 0.922 98 D HN 0.022 nan 8.370 nan 0.000 0.516 99 V N -0.118 119.893 119.914 0.162 0.000 5.479 99 V HA -0.307 3.813 4.120 0.000 0.000 0.289 99 V C 1.415 177.636 176.094 0.213 0.000 0.595 99 V CA 0.765 63.217 62.300 0.253 0.000 0.649 99 V CB -2.693 29.326 31.823 0.326 0.000 0.390 99 V HN 0.345 nan 8.190 nan 0.000 0.974 100 A N -0.790 122.118 122.820 0.147 0.000 2.169 100 A HA 0.286 4.606 4.320 0.000 0.000 0.210 100 A C 0.797 178.419 177.584 0.063 0.000 1.168 100 A CA 0.800 52.886 52.037 0.082 0.000 0.813 100 A CB 0.208 19.240 19.000 0.053 0.000 0.861 100 A HN 0.679 nan 8.150 nan 0.000 0.481 101 N N -0.703 118.082 118.700 0.142 0.000 2.235 101 N HA 0.467 5.207 4.740 0.000 0.000 0.293 101 N C -1.992 173.779 175.510 0.436 0.000 1.083 101 N CA -0.335 52.807 53.050 0.154 0.000 0.801 101 N CB 1.541 40.081 38.487 0.087 0.000 1.559 101 N HN -0.004 nan 8.380 nan 0.000 0.472 102 F N 1.522 121.524 119.950 0.087 0.000 2.415 102 F HA 0.276 4.803 4.527 0.000 0.000 0.348 102 F C 0.267 176.159 175.800 0.153 0.000 1.119 102 F CA -0.943 57.174 58.000 0.194 0.000 1.069 102 F CB 0.306 39.446 39.000 0.233 0.000 1.124 102 F HN 0.347 nan 8.300 nan 0.000 0.472 103 Y N 3.536 123.887 120.300 0.084 0.000 2.359 103 Y HA 0.549 5.099 4.550 0.000 0.000 0.334 103 Y C -0.837 175.024 175.900 -0.064 0.000 1.058 103 Y CA -1.074 56.999 58.100 -0.044 0.000 1.244 103 Y CB 0.807 39.183 38.460 -0.139 0.000 1.187 103 Y HN 0.302 nan 8.280 nan 0.000 0.510 104 V N 5.443 125.432 119.914 0.126 0.000 2.841 104 V HA 0.583 4.703 4.120 0.000 0.000 0.310 104 V C -1.020 175.047 176.094 -0.046 0.000 1.090 104 V CA -0.578 61.736 62.300 0.024 0.000 0.930 104 V CB 2.506 34.381 31.823 0.086 0.000 1.014 104 V HN 0.876 nan 8.190 nan 0.000 0.425 105 S N 3.903 119.572 115.700 -0.051 0.000 2.570 105 S HA 0.831 5.301 4.470 0.000 0.000 0.286 105 S C -1.108 173.507 174.600 0.026 0.000 1.099 105 S CA -0.712 57.462 58.200 -0.043 0.000 0.913 105 S CB 2.275 65.391 63.200 -0.141 0.000 1.085 105 S HN 0.770 nan 8.310 nan 0.000 0.480 106 Q N 1.467 121.271 119.800 0.006 0.000 2.263 106 Q HA 0.407 4.747 4.340 0.000 0.000 0.262 106 Q C -1.933 174.059 176.000 -0.015 0.000 0.984 106 Q CA -0.814 55.004 55.803 0.026 0.000 0.813 106 Q CB 1.658 30.436 28.738 0.067 0.000 1.299 106 Q HN 0.803 nan 8.270 nan 0.000 0.428 107 L N 3.934 125.130 121.223 -0.045 0.000 2.418 107 L HA 0.146 4.486 4.340 0.000 0.000 0.274 107 L C -0.549 176.316 176.870 -0.008 0.000 1.135 107 L CA 0.654 55.468 54.840 -0.043 0.000 0.870 107 L CB 0.857 42.876 42.059 -0.068 0.000 1.154 107 L HN 0.561 nan 8.230 nan 0.000 0.462 108 Q N 4.172 123.969 119.800 -0.005 0.000 2.472 108 Q HA 0.058 4.398 4.340 0.000 0.000 0.227 108 Q C 1.158 177.159 176.000 0.002 0.000 1.156 108 Q CA 0.237 56.043 55.803 0.005 0.000 0.924 108 Q CB 0.707 29.449 28.738 0.006 0.000 1.354 108 Q HN 0.857 nan 8.270 nan 0.000 0.525 109 T N 2.536 117.095 114.554 0.007 0.000 2.746 109 T HA -0.060 4.290 4.350 0.000 0.000 0.267 109 T C -0.852 173.850 174.700 0.005 0.000 1.039 109 T CA 0.999 63.102 62.100 0.005 0.000 1.142 109 T CB -0.171 68.703 68.868 0.011 0.000 0.866 109 T HN 0.342 nan 8.240 nan 0.000 0.444 110 P HA 0.086 nan 4.420 nan 0.000 0.220 110 P C 1.311 178.614 177.300 0.004 0.000 1.148 110 P CA 0.928 64.032 63.100 0.006 0.000 0.803 110 P CB -0.219 31.486 31.700 0.009 0.000 0.782 111 I N -6.572 113.999 120.570 0.002 0.000 4.082 111 I HA 0.477 4.647 4.170 0.000 0.000 0.337 111 I C 1.005 177.120 176.117 -0.003 0.000 1.352 111 I CA 0.198 61.498 61.300 0.000 0.000 1.097 111 I CB -0.468 37.532 38.000 0.002 0.000 1.048 111 I HN -0.043 nan 8.210 nan 0.000 0.393 112 G N 2.463 111.260 108.800 -0.005 0.000 2.249 112 G HA2 -0.205 3.755 3.960 0.000 0.000 0.273 112 G HA3 -0.205 3.755 3.960 0.000 0.000 0.273 112 G C -0.022 174.870 174.900 -0.013 0.000 1.036 112 G CA 0.372 45.466 45.100 -0.011 0.000 0.824 112 G HN 0.322 nan 8.290 nan 0.000 0.504 113 V N 0.244 120.151 119.914 -0.011 0.000 2.370 113 V HA 0.466 4.586 4.120 0.000 0.000 0.283 113 V C 0.465 176.549 176.094 -0.016 0.000 1.023 113 V CA -0.823 61.471 62.300 -0.011 0.000 0.857 113 V CB 1.764 33.584 31.823 -0.004 0.000 0.985 113 V HN 0.390 nan 8.190 nan 0.000 0.443 114 Q N 3.638 123.424 119.800 -0.023 0.000 2.296 114 Q HA 0.567 4.907 4.340 0.000 0.000 0.263 114 Q C -0.041 175.949 176.000 -0.016 0.000 1.026 114 Q CA 0.232 56.015 55.803 -0.032 0.000 0.912 114 Q CB 1.118 29.830 28.738 -0.045 0.000 1.198 114 Q HN 0.934 nan 8.270 nan 0.000 0.407 115 A N 4.299 127.113 122.820 -0.010 0.000 2.306 115 A HA 0.740 5.060 4.320 0.000 0.000 0.330 115 A C -0.625 176.968 177.584 0.015 0.000 1.146 115 A CA -0.502 51.540 52.037 0.008 0.000 0.827 115 A CB 0.976 19.985 19.000 0.014 0.000 1.178 115 A HN 0.789 nan 8.150 nan 0.000 0.490 116 E N -0.810 119.416 120.200 0.044 0.000 2.367 116 E HA 0.678 5.028 4.350 0.000 0.000 0.273 116 E C -0.940 175.722 176.600 0.104 0.000 0.903 116 E CA -0.734 55.723 56.400 0.095 0.000 0.764 116 E CB 2.472 32.274 29.700 0.171 0.000 1.252 116 E HN 1.033 nan 8.360 nan 0.000 0.446 117 A N 1.766 124.674 122.820 0.148 0.000 2.601 117 A HA 0.578 4.898 4.320 0.000 0.000 0.291 117 A C -1.909 175.750 177.584 0.126 0.000 1.075 117 A CA -0.699 51.395 52.037 0.094 0.000 0.671 117 A CB 0.961 19.984 19.000 0.038 0.000 1.277 117 A HN 0.449 nan 8.150 nan 0.000 0.417 118 L N 1.412 122.664 121.223 0.049 0.000 2.287 118 L HA 0.483 4.823 4.340 0.000 0.000 0.287 118 L C -0.785 176.084 176.870 -0.001 0.000 1.022 118 L CA -0.380 54.484 54.840 0.040 0.000 0.814 118 L CB 1.216 43.269 42.059 -0.010 0.000 1.217 118 L HN 0.569 nan 8.230 nan 0.000 0.420 119 L N 4.158 125.370 121.223 -0.019 0.000 2.292 119 L HA 0.463 4.803 4.340 0.000 0.000 0.284 119 L C 0.199 177.008 176.870 -0.101 0.000 1.065 119 L CA -0.619 54.153 54.840 -0.115 0.000 0.806 119 L CB 1.100 42.984 42.059 -0.292 0.000 1.175 119 L HN 0.569 nan 8.230 nan 0.000 0.431 120 R N 1.510 121.951 120.500 -0.099 0.000 2.340 120 R HA 0.160 4.500 4.340 0.000 0.000 0.300 120 R C 0.688 176.895 176.300 -0.155 0.000 1.069 120 R CA -0.586 55.460 56.100 -0.089 0.000 0.984 120 R CB 0.974 31.247 30.300 -0.045 0.000 1.003 120 R HN 0.758 nan 8.270 nan 0.000 0.459 121 C N 0.996 120.182 119.300 -0.190 0.000 2.410 121 C HA -0.150 4.310 4.460 0.000 0.000 0.281 121 C C 2.673 177.593 174.990 -0.118 0.000 1.318 121 C CA 1.393 60.270 59.018 -0.235 0.000 1.776 121 C CB -0.942 26.676 27.740 -0.203 0.000 1.942 121 C HN 0.971 nan 8.230 nan 0.000 0.508 122 S N 0.957 116.622 115.700 -0.058 0.000 2.423 122 S HA -0.148 4.322 4.470 0.000 0.000 0.231 122 S C 1.029 175.642 174.600 0.020 0.000 1.014 122 S CA 1.693 59.892 58.200 -0.002 0.000 0.965 122 S CB -0.379 62.834 63.200 0.022 0.000 0.785 122 S HN 0.574 nan 8.310 nan 0.000 0.495 123 D N 0.993 121.376 120.400 -0.029 0.000 2.354 123 D HA 0.314 4.954 4.640 0.000 0.000 0.209 123 D C 0.322 176.478 176.300 -0.240 0.000 1.015 123 D CA 0.119 54.096 54.000 -0.039 0.000 0.867 123 D CB 0.050 40.845 40.800 -0.007 0.000 0.933 123 D HN 0.472 nan 8.370 nan 0.000 0.520 124 I N 1.108 121.555 120.570 -0.205 0.000 2.395 124 I HA 0.159 4.329 4.170 0.000 0.000 0.289 124 I C 1.414 177.417 176.117 -0.191 0.000 1.023 124 I CA -0.388 60.825 61.300 -0.145 0.000 1.350 124 I CB 1.838 39.805 38.000 -0.055 0.000 1.409 124 I HN -0.254 nan 8.210 nan 0.000 0.507 125 I N 3.345 123.823 120.570 -0.153 0.000 2.512 125 I HA -0.029 4.141 4.170 0.000 0.000 0.247 125 I C 0.792 176.904 176.117 -0.009 0.000 1.094 125 I CA 0.749 61.990 61.300 -0.099 0.000 1.427 125 I CB 0.133 38.086 38.000 -0.078 0.000 1.149 125 I HN 0.711 nan 8.210 nan 0.000 0.438 126 S N -0.385 115.337 115.700 0.037 0.000 2.607 126 S HA 0.592 5.062 4.470 0.000 0.000 0.273 126 S C -1.194 173.480 174.600 0.124 0.000 1.148 126 S CA -0.714 57.497 58.200 0.017 0.000 0.833 126 S CB 1.866 65.029 63.200 -0.062 0.000 1.130 126 S HN 0.233 nan 8.310 nan 0.000 0.470 127 Y N -1.523 118.766 120.300 -0.018 0.000 2.492 127 Y HA 0.864 5.414 4.550 0.000 0.000 0.346 127 Y C -0.855 174.979 175.900 -0.109 0.000 0.997 127 Y CA -0.903 57.095 58.100 -0.170 0.000 1.025 127 Y CB 1.595 39.915 38.460 -0.232 0.000 1.263 127 Y HN 0.699 nan 8.280 nan 0.000 0.454 128 T N 5.009 119.544 114.554 -0.031 0.000 2.893 128 T HA 0.719 5.069 4.350 0.000 0.000 0.293 128 T C -1.233 173.543 174.700 0.125 0.000 1.027 128 T CA -0.734 61.371 62.100 0.007 0.000 0.988 128 T CB 1.386 70.213 68.868 -0.067 0.000 1.043 128 T HN 0.768 nan 8.240 nan 0.000 0.461 129 F N -0.755 119.113 119.950 -0.136 0.000 2.715 129 F HA 0.774 5.301 4.527 0.000 0.000 0.318 129 F C -1.639 174.061 175.800 -0.167 0.000 1.141 129 F CA -1.435 56.476 58.000 -0.149 0.000 0.950 129 F CB 1.580 40.477 39.000 -0.172 0.000 1.374 129 F HN 0.171 nan 8.300 nan 0.000 0.477 130 K N 2.366 122.619 120.400 -0.245 0.000 2.394 130 K HA 0.454 4.774 4.320 0.000 0.000 0.260 130 K C -2.702 173.679 176.600 -0.366 0.000 0.967 130 K CA -1.604 54.470 56.287 -0.355 0.000 0.855 130 K CB 1.774 34.184 32.500 -0.150 0.000 1.101 130 K HN 0.388 nan 8.250 nan 0.000 0.433 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 62.923 63.100 -0.296 0.000 0.800 131 P CB 0.000 31.573 31.700 -0.212 0.000 0.726