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 1vcb_1_F DATA FIRST_RESID 63 DATA SEQUENCE LRSVNSREPS QVIFCNRSPR VVLPVWLNFD GEPQPYPTLP PGTGRRIHSY DATA SEQUENCE RGHLWLFRDA GTHDGLLVNQ TELFVPSLNV DGQPIFANIT LPVYTLKERC DATA SEQUENCE LQVVRSLVKP ENYRRLDIVR SLYEDLEDHP NVQKDLERLT QE 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 63 L HA 0.000 nan 4.340 nan 0.000 0.249 63 L C 0.000 176.805 176.870 -0.108 0.000 1.165 63 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 63 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 64 R N -0.814 119.619 120.500 -0.112 0.000 2.817 64 R HA 0.858 5.198 4.340 -0.000 0.000 0.268 64 R C -0.942 175.257 176.300 -0.169 0.000 1.027 64 R CA -0.862 55.127 56.100 -0.185 0.000 0.928 64 R CB 1.404 31.621 30.300 -0.137 0.000 1.228 64 R HN 0.109 nan 8.270 nan 0.000 0.469 65 S N 0.678 116.199 115.700 -0.299 0.000 2.548 65 S HA 0.212 4.682 4.470 -0.000 0.000 0.277 65 S C 0.119 174.753 174.600 0.058 0.000 1.315 65 S CA -0.759 57.303 58.200 -0.230 0.000 1.050 65 S CB 1.217 64.019 63.200 -0.664 0.000 0.918 65 S HN 0.319 nan 8.310 nan 0.000 0.497 66 V N 3.870 123.881 119.914 0.161 0.000 2.686 66 V HA 0.134 4.254 4.120 -0.000 0.000 0.295 66 V C 0.750 177.067 176.094 0.372 0.000 1.055 66 V CA -0.584 61.846 62.300 0.218 0.000 1.050 66 V CB 0.703 32.625 31.823 0.165 0.000 0.984 66 V HN 0.773 nan 8.190 nan 0.000 0.482 67 N N 3.463 122.281 118.700 0.196 0.000 2.719 67 N HA 0.117 4.857 4.740 -0.000 0.000 0.243 67 N C -0.324 175.213 175.510 0.044 0.000 1.104 67 N CA -0.072 53.003 53.050 0.042 0.000 0.981 67 N CB 0.580 38.697 38.487 -0.616 0.000 1.290 67 N HN 0.805 nan 8.380 nan 0.000 0.513 68 S N 2.217 118.017 115.700 0.168 0.000 2.530 68 S HA 0.418 4.888 4.470 -0.000 0.000 0.322 68 S C 0.481 175.137 174.600 0.093 0.000 1.085 68 S CA -0.897 57.368 58.200 0.107 0.000 1.096 68 S CB 1.385 64.671 63.200 0.143 0.000 0.988 68 S HN 0.281 nan 8.310 nan 0.000 0.466 69 R N 1.640 122.158 120.500 0.030 0.000 2.514 69 R HA 0.122 4.462 4.340 -0.000 0.000 0.216 69 R C -0.186 176.248 176.300 0.223 0.000 1.295 69 R CA 0.190 56.302 56.100 0.020 0.000 1.246 69 R CB -0.796 29.502 30.300 -0.004 0.000 1.057 69 R HN 0.721 nan 8.270 nan 0.000 0.490 70 E N 1.494 121.846 120.200 0.254 0.000 2.070 70 E HA 0.119 4.469 4.350 -0.000 0.000 0.282 70 E C -2.268 174.482 176.600 0.251 0.000 1.104 70 E CA -2.079 54.453 56.400 0.220 0.000 0.876 70 E CB 0.608 30.390 29.700 0.138 0.000 1.055 70 E HN 0.023 nan 8.360 nan 0.000 0.401 71 P HA -0.048 nan 4.420 nan 0.000 0.266 71 P C -0.720 176.489 177.300 -0.153 0.000 1.195 71 P CA 0.142 63.115 63.100 -0.212 0.000 0.768 71 P CB 0.743 32.351 31.700 -0.153 0.000 0.838 72 S N 1.905 117.457 115.700 -0.247 0.000 2.736 72 S HA 0.224 4.694 4.470 -0.000 0.000 0.285 72 S C -1.103 173.395 174.600 -0.169 0.000 1.163 72 S CA -0.628 57.495 58.200 -0.127 0.000 1.025 72 S CB 0.410 63.575 63.200 -0.059 0.000 1.030 72 S HN 0.368 nan 8.310 nan 0.000 0.486 73 Q N 3.705 123.421 119.800 -0.141 0.000 2.279 73 Q HA 0.605 4.945 4.340 -0.000 0.000 0.256 73 Q C -1.058 174.827 176.000 -0.192 0.000 0.937 73 Q CA -0.393 55.278 55.803 -0.220 0.000 0.933 73 Q CB 1.047 29.671 28.738 -0.191 0.000 1.189 73 Q HN 0.594 nan 8.270 nan 0.000 0.417 74 V N 4.701 124.440 119.914 -0.291 0.000 2.960 74 V HA 0.557 4.676 4.120 -0.000 0.000 0.315 74 V C -0.542 175.269 176.094 -0.471 0.000 1.087 74 V CA -0.951 61.191 62.300 -0.265 0.000 0.982 74 V CB 2.133 33.865 31.823 -0.151 0.000 1.039 74 V HN 0.767 nan 8.190 nan 0.000 0.437 75 I N 2.183 122.459 120.570 -0.490 0.000 2.439 75 I HA 0.478 4.648 4.170 -0.000 0.000 0.285 75 I C -1.441 174.351 176.117 -0.541 0.000 1.021 75 I CA -0.455 60.470 61.300 -0.624 0.000 1.091 75 I CB 1.137 38.665 38.000 -0.787 0.000 1.242 75 I HN 0.438 nan 8.210 nan 0.000 0.439 76 F N 7.190 126.815 119.950 -0.542 0.000 2.462 76 F HA 0.227 4.754 4.527 -0.000 0.000 0.354 76 F C 0.490 176.034 175.800 -0.426 0.000 1.192 76 F CA -0.903 56.794 58.000 -0.505 0.000 1.173 76 F CB 0.319 39.115 39.000 -0.340 0.000 1.402 76 F HN 0.364 nan 8.300 nan 0.000 0.595 77 C N 4.708 123.845 119.300 -0.272 0.000 2.303 77 C HA 0.292 4.752 4.460 -0.000 0.000 0.341 77 C C 0.721 175.628 174.990 -0.138 0.000 1.244 77 C CA -0.748 58.189 59.018 -0.135 0.000 1.765 77 C CB -0.854 26.930 27.740 0.073 0.000 2.379 77 C HN 0.695 nan 8.230 nan 0.000 0.530 78 N N 4.140 122.779 118.700 -0.103 0.000 2.663 78 N HA 0.180 4.920 4.740 -0.000 0.000 0.250 78 N C 0.241 175.712 175.510 -0.065 0.000 1.129 78 N CA 0.078 53.064 53.050 -0.107 0.000 0.995 78 N CB 0.089 38.535 38.487 -0.068 0.000 1.324 78 N HN 0.623 nan 8.380 nan 0.000 0.512 79 R N 1.735 122.191 120.500 -0.073 0.000 4.390 79 R HA 0.169 4.509 4.340 -0.000 0.000 0.229 79 R C -0.376 175.894 176.300 -0.050 0.000 1.674 79 R CA -0.298 55.773 56.100 -0.048 0.000 1.526 79 R CB -0.422 29.851 30.300 -0.046 0.000 1.418 79 R HN 0.559 nan 8.270 nan 0.000 0.790 80 S N -0.940 114.737 115.700 -0.039 0.000 2.570 80 S HA 0.374 4.844 4.470 -0.000 0.000 0.270 80 S C -2.367 172.228 174.600 -0.008 0.000 1.149 80 S CA -1.233 56.952 58.200 -0.026 0.000 0.837 80 S CB 2.467 65.649 63.200 -0.030 0.000 1.124 80 S HN 0.027 nan 8.310 nan 0.000 0.465 81 P HA 0.048 nan 4.420 nan 0.000 0.237 81 P C -0.260 177.051 177.300 0.018 0.000 1.178 81 P CA 0.357 63.464 63.100 0.012 0.000 0.766 81 P CB 0.062 31.773 31.700 0.019 0.000 0.876 82 R N -0.063 120.450 120.500 0.022 0.000 2.573 82 R HA 0.415 4.755 4.340 -0.000 0.000 0.272 82 R C -0.209 176.104 176.300 0.021 0.000 1.009 82 R CA -1.222 54.894 56.100 0.027 0.000 1.059 82 R CB 0.242 30.567 30.300 0.043 0.000 1.112 82 R HN -0.167 nan 8.270 nan 0.000 0.517 83 V N 2.530 122.457 119.914 0.022 0.000 2.439 83 V HA 0.071 4.191 4.120 -0.000 0.000 0.271 83 V C 0.388 176.502 176.094 0.033 0.000 1.040 83 V CA -0.282 62.033 62.300 0.025 0.000 1.002 83 V CB 1.086 32.921 31.823 0.021 0.000 1.000 83 V HN 0.345 nan 8.190 nan 0.000 0.477 84 V N 6.621 126.563 119.914 0.046 0.000 2.509 84 V HA 0.342 4.462 4.120 -0.000 0.000 0.284 84 V C 0.062 176.223 176.094 0.112 0.000 1.047 84 V CA -0.550 61.795 62.300 0.075 0.000 0.952 84 V CB 1.787 33.648 31.823 0.063 0.000 0.988 84 V HN 0.624 nan 8.190 nan 0.000 0.469 85 L N 8.215 129.513 121.223 0.124 0.000 2.301 85 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 85 L C -2.424 174.553 176.870 0.177 0.000 1.022 85 L CA -1.745 53.181 54.840 0.142 0.000 0.854 85 L CB 1.947 44.056 42.059 0.083 0.000 1.226 85 L HN 0.447 nan 8.230 nan 0.000 0.429 86 P HA 0.191 nan 4.420 nan 0.000 0.279 86 P C -1.045 176.384 177.300 0.216 0.000 1.239 86 P CA -0.274 62.868 63.100 0.070 0.000 0.789 86 P CB 2.067 33.883 31.700 0.193 0.000 0.933 87 V N 3.803 123.746 119.914 0.048 0.000 2.482 87 V HA 0.217 4.337 4.120 -0.000 0.000 0.295 87 V C -0.551 175.509 176.094 -0.057 0.000 1.026 87 V CA -0.524 61.836 62.300 0.100 0.000 0.856 87 V CB 1.527 33.356 31.823 0.010 0.000 1.001 87 V HN 0.644 nan 8.190 nan 0.000 0.424 88 W N 6.715 127.704 121.300 -0.519 0.000 2.351 88 W HA 0.649 5.309 4.660 -0.000 0.000 0.311 88 W C -0.781 175.382 176.519 -0.593 0.000 1.168 88 W CA -1.133 55.513 57.345 -1.166 0.000 1.200 88 W CB 0.916 29.365 29.460 -1.686 0.000 1.221 88 W HN 0.447 nan 8.180 nan 0.000 0.519 89 L N 7.313 127.873 121.223 -1.105 0.000 2.260 89 L HA 0.109 4.449 4.340 -0.000 0.000 0.289 89 L C 1.147 177.063 176.870 -1.591 0.000 1.057 89 L CA -0.634 53.606 54.840 -0.999 0.000 0.811 89 L CB 0.091 41.806 42.059 -0.573 0.000 1.184 89 L HN 0.546 nan 8.230 nan 0.000 0.429 90 N N 1.607 119.467 118.700 -1.400 0.000 2.206 90 N HA -0.149 4.591 4.740 -0.000 0.000 0.226 90 N C 0.782 175.732 175.510 -0.933 0.000 1.272 90 N CA 0.554 52.824 53.050 -1.300 0.000 0.863 90 N CB 0.446 38.549 38.487 -0.640 0.000 1.092 90 N HN 0.329 nan 8.380 nan 0.000 0.440 91 F N 0.162 119.847 119.950 -0.442 0.000 2.451 91 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 91 F C 1.774 177.452 175.800 -0.203 0.000 1.101 91 F CA 0.623 58.472 58.000 -0.253 0.000 1.436 91 F CB 0.031 38.958 39.000 -0.121 0.000 1.074 91 F HN 0.420 nan 8.300 nan 0.000 0.553 92 D N -0.886 119.462 120.400 -0.086 0.000 2.339 92 D HA 0.169 4.809 4.640 -0.000 0.000 0.217 92 D C 2.080 178.294 176.300 -0.143 0.000 1.050 92 D CA 0.965 54.915 54.000 -0.083 0.000 0.856 92 D CB 0.249 41.010 40.800 -0.066 0.000 0.922 92 D HN 0.321 nan 8.370 nan 0.000 0.518 93 G N 1.017 109.675 108.800 -0.238 0.000 2.176 93 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 93 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 93 G C 0.178 174.925 174.900 -0.254 0.000 0.979 93 G CA -0.263 44.693 45.100 -0.239 0.000 0.641 93 G HN 0.180 nan 8.290 nan 0.000 0.530 94 E N 1.277 121.313 120.200 -0.274 0.000 2.289 94 E HA 0.354 4.703 4.350 -0.000 0.000 0.278 94 E C -2.378 174.049 176.600 -0.288 0.000 1.032 94 E CA -1.918 54.344 56.400 -0.230 0.000 0.854 94 E CB 0.928 30.524 29.700 -0.173 0.000 1.046 94 E HN 0.167 nan 8.360 nan 0.000 0.409 95 P HA 0.036 nan 4.420 nan 0.000 0.267 95 P C -0.691 176.543 177.300 -0.111 0.000 1.209 95 P CA 0.272 63.270 63.100 -0.170 0.000 0.763 95 P CB 0.383 32.031 31.700 -0.087 0.000 0.816 96 Q N 5.435 125.185 119.800 -0.084 0.000 2.363 96 Q HA 0.318 4.658 4.340 -0.000 0.000 0.265 96 Q C -2.432 173.738 176.000 0.284 0.000 1.032 96 Q CA -2.568 53.297 55.803 0.104 0.000 0.746 96 Q CB 1.450 30.324 28.738 0.227 0.000 1.237 96 Q HN 0.323 nan 8.270 nan 0.000 0.475 97 P HA 0.012 nan 4.420 nan 0.000 0.271 97 P C -1.245 176.237 177.300 0.304 0.000 1.220 97 P CA 0.142 63.402 63.100 0.267 0.000 0.768 97 P CB 0.593 32.387 31.700 0.158 0.000 0.848 98 Y N 3.525 123.984 120.300 0.264 0.000 2.545 98 Y HA 0.428 4.978 4.550 -0.000 0.000 0.324 98 Y C -1.495 174.535 175.900 0.216 0.000 1.220 98 Y CA -2.325 55.951 58.100 0.292 0.000 1.290 98 Y CB -0.340 38.411 38.460 0.485 0.000 1.355 98 Y HN 0.315 nan 8.280 nan 0.000 0.516 99 P HA 0.038 nan 4.420 nan 0.000 0.266 99 P C -0.731 176.688 177.300 0.199 0.000 1.195 99 P CA -0.099 63.105 63.100 0.173 0.000 0.768 99 P CB 0.205 31.985 31.700 0.134 0.000 0.838 100 T N 1.124 115.762 114.554 0.140 0.000 2.919 100 T HA 0.294 4.644 4.350 -0.000 0.000 0.302 100 T C 0.090 174.855 174.700 0.108 0.000 1.031 100 T CA -0.616 61.559 62.100 0.125 0.000 1.127 100 T CB 0.063 68.982 68.868 0.084 0.000 0.952 100 T HN 0.149 nan 8.240 nan 0.000 0.540 101 L N 4.867 126.154 121.223 0.107 0.000 2.264 101 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 101 L C -2.128 174.770 176.870 0.047 0.000 1.044 101 L CA -2.523 52.364 54.840 0.078 0.000 0.807 101 L CB 1.412 43.517 42.059 0.077 0.000 1.192 101 L HN 0.478 nan 8.230 nan 0.000 0.425 102 P HA 0.063 nan 4.420 nan 0.000 0.270 102 P C -1.997 175.312 177.300 0.015 0.000 1.223 102 P CA -0.934 62.180 63.100 0.024 0.000 0.785 102 P CB 0.177 31.890 31.700 0.021 0.000 0.923 103 P HA -0.229 nan 4.420 nan 0.000 0.221 103 P C 0.976 178.275 177.300 -0.000 0.000 1.153 103 P CA 2.350 65.454 63.100 0.007 0.000 0.858 103 P CB -0.207 31.498 31.700 0.009 0.000 0.783 104 G N -3.454 105.346 108.800 0.000 0.000 3.443 104 G HA2 0.092 4.052 3.960 -0.000 0.000 0.252 104 G HA3 0.092 4.052 3.960 -0.000 0.000 0.252 104 G C 0.247 175.145 174.900 -0.004 0.000 1.015 104 G CA 0.250 45.347 45.100 -0.004 0.000 0.891 104 G HN 0.306 nan 8.290 nan 0.000 0.510 105 T N -1.386 113.167 114.554 -0.002 0.000 2.754 105 T HA 0.623 4.973 4.350 -0.000 0.000 0.286 105 T C 0.428 175.121 174.700 -0.012 0.000 0.997 105 T CA 0.075 62.174 62.100 -0.003 0.000 0.982 105 T CB 2.092 70.963 68.868 0.005 0.000 1.027 105 T HN 0.565 nan 8.240 nan 0.000 0.529 106 G N -0.004 108.784 108.800 -0.020 0.000 2.690 106 G HA2 0.679 4.639 3.960 -0.000 0.000 0.293 106 G HA3 0.679 4.639 3.960 -0.000 0.000 0.293 106 G C -1.360 173.500 174.900 -0.065 0.000 1.399 106 G CA -1.385 43.685 45.100 -0.050 0.000 0.890 106 G HN 1.037 nan 8.290 nan 0.000 0.485 107 R N -0.231 120.204 120.500 -0.109 0.000 2.680 107 R HA 0.655 4.995 4.340 -0.000 0.000 0.269 107 R C -1.138 174.990 176.300 -0.286 0.000 1.026 107 R CA -1.073 54.940 56.100 -0.145 0.000 0.889 107 R CB 1.778 32.028 30.300 -0.084 0.000 1.241 107 R HN 0.517 nan 8.270 nan 0.000 0.463 108 R N 2.442 122.772 120.500 -0.282 0.000 2.340 108 R HA 0.371 4.710 4.340 -0.000 0.000 0.300 108 R C -0.601 175.414 176.300 -0.475 0.000 1.069 108 R CA -0.342 55.528 56.100 -0.383 0.000 0.984 108 R CB 0.710 30.834 30.300 -0.292 0.000 1.003 108 R HN 0.496 nan 8.270 nan 0.000 0.459 109 I N 3.573 123.749 120.570 -0.657 0.000 2.689 109 I HA 0.238 4.408 4.170 -0.000 0.000 0.299 109 I C -0.541 175.182 176.117 -0.655 0.000 1.059 109 I CA -0.940 59.955 61.300 -0.676 0.000 1.055 109 I CB 1.857 39.178 38.000 -1.131 0.000 1.243 109 I HN 0.727 nan 8.210 nan 0.000 0.425 110 H N 2.380 121.285 119.070 -0.274 0.000 2.556 110 H HA 0.586 5.142 4.556 -0.000 0.000 0.310 110 H C 0.073 175.225 175.328 -0.294 0.000 1.057 110 H CA 0.132 56.014 56.048 -0.276 0.000 1.264 110 H CB 1.651 31.281 29.762 -0.221 0.000 1.404 110 H HN 0.603 nan 8.280 nan 0.000 0.462 111 S N 2.558 118.077 115.700 -0.300 0.000 3.081 111 S HA 0.635 5.105 4.470 -0.000 0.000 0.316 111 S C -1.719 172.500 174.600 -0.636 0.000 1.089 111 S CA -0.546 57.517 58.200 -0.228 0.000 0.897 111 S CB 0.798 64.063 63.200 0.109 0.000 1.358 111 S HN 0.462 nan 8.310 nan 0.000 0.678 112 Y N 0.390 120.515 120.300 -0.292 0.000 2.597 112 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 112 Y C -0.035 175.791 175.900 -0.123 0.000 1.097 112 Y CA -1.025 56.915 58.100 -0.267 0.000 1.037 112 Y CB 0.954 39.163 38.460 -0.419 0.000 1.305 112 Y HN 0.546 nan 8.280 nan 0.000 0.463 113 R N 0.378 120.953 120.500 0.125 0.000 2.640 113 R HA 0.333 4.673 4.340 -0.000 0.000 0.270 113 R C 1.015 177.443 176.300 0.213 0.000 1.024 113 R CA 1.420 57.594 56.100 0.124 0.000 1.085 113 R CB -0.154 30.207 30.300 0.102 0.000 0.963 113 R HN 1.047 nan 8.270 nan 0.000 0.426 114 G N 0.682 109.596 108.800 0.191 0.000 2.253 114 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 114 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 114 G C 0.115 175.219 174.900 0.340 0.000 0.998 114 G CA -0.092 45.150 45.100 0.237 0.000 0.621 114 G HN 0.755 nan 8.290 nan 0.000 0.524 115 H N -0.570 118.626 119.070 0.210 0.000 2.679 115 H HA 0.471 5.027 4.556 -0.000 0.000 0.369 115 H C -0.352 175.069 175.328 0.156 0.000 1.178 115 H CA -0.175 56.019 56.048 0.242 0.000 1.419 115 H CB 1.077 31.067 29.762 0.379 0.000 1.458 115 H HN 0.108 nan 8.280 nan 0.000 0.605 116 L N 2.167 123.451 121.223 0.102 0.000 2.333 116 L HA 0.220 4.559 4.340 -0.000 0.000 0.280 116 L C -1.131 175.714 176.870 -0.042 0.000 1.004 116 L CA -0.035 54.827 54.840 0.037 0.000 0.820 116 L CB 0.941 42.955 42.059 -0.075 0.000 1.247 116 L HN 0.509 nan 8.230 nan 0.000 0.416 117 W N 5.067 126.447 121.300 0.133 0.000 2.799 117 W HA 0.831 5.491 4.660 -0.000 0.000 0.349 117 W C -0.704 175.747 176.519 -0.112 0.000 1.100 117 W CA -0.638 56.720 57.345 0.022 0.000 1.174 117 W CB 1.693 31.240 29.460 0.146 0.000 1.427 117 W HN 0.323 nan 8.180 nan 0.000 0.547 118 L N 1.679 122.805 121.223 -0.163 0.000 2.505 118 L HA 0.697 5.036 4.340 -0.000 0.000 0.259 118 L C -2.147 174.443 176.870 -0.466 0.000 0.952 118 L CA -0.718 54.040 54.840 -0.137 0.000 0.840 118 L CB 1.599 43.648 42.059 -0.017 0.000 1.358 118 L HN 0.384 nan 8.230 nan 0.000 0.409 119 F N 2.885 122.878 119.950 0.071 0.000 2.532 119 F HA 0.783 5.310 4.527 -0.000 0.000 0.321 119 F C 0.071 175.897 175.800 0.044 0.000 1.089 119 F CA -0.625 57.389 58.000 0.023 0.000 0.926 119 F CB 1.897 40.845 39.000 -0.087 0.000 1.168 119 F HN 0.375 nan 8.300 nan 0.000 0.459 120 R N 0.306 120.928 120.500 0.203 0.000 2.817 120 R HA 0.250 4.590 4.340 -0.000 0.000 0.268 120 R C -1.398 174.958 176.300 0.094 0.000 1.027 120 R CA -0.966 55.221 56.100 0.145 0.000 0.928 120 R CB 1.638 32.015 30.300 0.129 0.000 1.228 120 R HN 0.696 nan 8.270 nan 0.000 0.469 121 D N 0.857 121.292 120.400 0.058 0.000 2.417 121 D HA 0.083 4.723 4.640 -0.000 0.000 0.250 121 D C 0.677 176.920 176.300 -0.095 0.000 1.166 121 D CA 0.190 54.196 54.000 0.010 0.000 0.881 121 D CB 1.375 42.185 40.800 0.016 0.000 1.164 121 D HN 0.536 nan 8.370 nan 0.000 0.467 122 A N 3.370 126.150 122.820 -0.067 0.000 2.067 122 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 122 A C 1.821 179.292 177.584 -0.189 0.000 1.158 122 A CA 1.491 53.461 52.037 -0.111 0.000 0.661 122 A CB -0.098 18.892 19.000 -0.017 0.000 0.801 122 A HN 0.669 nan 8.150 nan 0.000 0.452 123 G N -1.809 106.910 108.800 -0.136 0.000 2.833 123 G HA2 0.198 4.158 3.960 -0.000 0.000 0.210 123 G HA3 0.198 4.158 3.960 -0.000 0.000 0.210 123 G C 1.154 176.015 174.900 -0.065 0.000 1.139 123 G CA 1.430 46.479 45.100 -0.084 0.000 0.771 123 G HN 0.758 nan 8.290 nan 0.000 0.535 124 T N -4.275 110.215 114.554 -0.106 0.000 3.130 124 T HA 0.169 4.519 4.350 -0.000 0.000 0.288 124 T C 0.868 175.657 174.700 0.149 0.000 0.936 124 T CA 0.514 62.655 62.100 0.069 0.000 0.897 124 T CB -0.123 68.775 68.868 0.050 0.000 1.178 124 T HN 0.325 nan 8.240 nan 0.000 0.543 125 H N 1.082 120.196 119.070 0.073 0.000 3.047 125 H HA -0.097 4.459 4.556 -0.000 0.000 0.263 125 H C -0.561 174.811 175.328 0.073 0.000 1.168 125 H CA 0.791 56.884 56.048 0.076 0.000 1.152 125 H CB -2.304 27.503 29.762 0.074 0.000 1.278 125 H HN 0.470 nan 8.280 nan 0.000 0.339 126 D N 0.611 121.075 120.400 0.108 0.000 2.449 126 D HA 0.266 4.906 4.640 -0.000 0.000 0.236 126 D C 1.410 177.815 176.300 0.176 0.000 1.149 126 D CA 1.205 55.262 54.000 0.094 0.000 0.878 126 D CB 0.667 41.481 40.800 0.023 0.000 1.198 126 D HN 0.482 nan 8.370 nan 0.000 0.446 127 G N 0.804 109.738 108.800 0.223 0.000 2.503 127 G HA2 0.502 4.462 3.960 -0.000 0.000 0.257 127 G HA3 0.502 4.462 3.960 -0.000 0.000 0.257 127 G C -0.325 174.710 174.900 0.225 0.000 1.214 127 G CA -0.395 44.833 45.100 0.214 0.000 0.839 127 G HN 0.373 nan 8.290 nan 0.000 0.559 128 L N -0.113 121.204 121.223 0.157 0.000 2.327 128 L HA 0.538 4.878 4.340 -0.000 0.000 0.258 128 L C -0.257 176.653 176.870 0.067 0.000 1.024 128 L CA -0.930 53.963 54.840 0.090 0.000 0.825 128 L CB 2.175 44.289 42.059 0.093 0.000 1.386 128 L HN 0.272 nan 8.230 nan 0.000 0.417 129 L N 1.255 122.474 121.223 -0.007 0.000 2.344 129 L HA 0.670 5.010 4.340 -0.000 0.000 0.272 129 L C -0.658 176.179 176.870 -0.055 0.000 1.035 129 L CA -0.897 53.941 54.840 -0.003 0.000 0.807 129 L CB 2.106 44.142 42.059 -0.039 0.000 1.237 129 L HN 0.247 nan 8.230 nan 0.000 0.442 130 V N 2.671 122.575 119.914 -0.018 0.000 2.482 130 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 130 V C -0.552 175.530 176.094 -0.019 0.000 1.026 130 V CA -0.398 61.822 62.300 -0.132 0.000 0.856 130 V CB 1.166 32.925 31.823 -0.108 0.000 1.001 130 V HN 0.923 nan 8.190 nan 0.000 0.424 131 N N 5.501 124.164 118.700 -0.062 0.000 2.725 131 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 131 N C 0.776 176.305 175.510 0.031 0.000 1.031 131 N CA 1.345 54.400 53.050 0.008 0.000 0.720 131 N CB -0.668 37.868 38.487 0.082 0.000 0.930 131 N HN 0.927 nan 8.380 nan 0.000 0.543 132 Q N -5.861 113.940 119.800 0.003 0.000 2.608 132 Q HA -0.263 4.076 4.340 -0.000 0.000 0.154 132 Q C 0.922 176.940 176.000 0.029 0.000 1.090 132 Q CA 2.644 58.452 55.803 0.008 0.000 1.183 132 Q CB -2.027 26.719 28.738 0.013 0.000 1.087 132 Q HN 0.834 nan 8.270 nan 0.000 1.015 133 T N -0.397 114.195 114.554 0.063 0.000 2.867 133 T HA 0.463 4.813 4.350 -0.000 0.000 0.286 133 T C 1.010 175.770 174.700 0.099 0.000 1.022 133 T CA 0.509 62.658 62.100 0.081 0.000 0.933 133 T CB 0.523 69.453 68.868 0.103 0.000 1.280 133 T HN 0.031 nan 8.240 nan 0.000 0.566 134 E N -1.282 118.982 120.200 0.107 0.000 2.140 134 E HA 0.235 4.584 4.350 -0.000 0.000 0.191 134 E C -0.163 176.541 176.600 0.173 0.000 0.973 134 E CA 0.390 56.862 56.400 0.120 0.000 0.829 134 E CB 0.034 29.788 29.700 0.089 0.000 0.781 134 E HN 0.549 nan 8.360 nan 0.000 0.466 135 L N 0.667 121.999 121.223 0.181 0.000 2.365 135 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 135 L C -0.962 176.100 176.870 0.320 0.000 1.000 135 L CA -1.158 53.818 54.840 0.227 0.000 0.819 135 L CB 1.692 43.834 42.059 0.138 0.000 1.284 135 L HN -0.012 nan 8.230 nan 0.000 0.418 136 F N 3.454 123.571 119.950 0.278 0.000 2.427 136 F HA 0.622 5.149 4.527 -0.000 0.000 0.346 136 F C -0.690 175.314 175.800 0.340 0.000 1.120 136 F CA -0.755 57.427 58.000 0.304 0.000 1.033 136 F CB 1.406 40.648 39.000 0.403 0.000 1.126 136 F HN 0.023 nan 8.300 nan 0.000 0.462 137 V N 7.789 127.399 119.914 -0.508 0.000 2.349 137 V HA 0.339 4.459 4.120 -0.000 0.000 0.284 137 V C -2.259 173.438 176.094 -0.660 0.000 1.014 137 V CA -1.977 60.096 62.300 -0.378 0.000 0.826 137 V CB 1.107 32.873 31.823 -0.095 0.000 1.009 137 V HN 0.667 nan 8.190 nan 0.000 0.431 138 P HA 0.117 nan 4.420 nan 0.000 0.262 138 P C 0.053 177.296 177.300 -0.095 0.000 1.182 138 P CA 0.569 63.496 63.100 -0.288 0.000 0.761 138 P CB 0.503 32.205 31.700 0.003 0.000 0.795 139 S N 3.159 118.843 115.700 -0.027 0.000 2.776 139 S HA 0.443 4.913 4.470 -0.000 0.000 0.306 139 S C -0.151 174.469 174.600 0.034 0.000 1.114 139 S CA -0.990 57.220 58.200 0.016 0.000 0.973 139 S CB 0.144 63.361 63.200 0.029 0.000 1.250 139 S HN 0.278 nan 8.310 nan 0.000 0.549 140 L N 2.906 124.151 121.223 0.037 0.000 2.825 140 L HA 0.053 4.393 4.340 -0.000 0.000 0.278 140 L C 1.350 178.239 176.870 0.033 0.000 1.125 140 L CA 0.404 55.264 54.840 0.034 0.000 1.023 140 L CB -1.493 40.586 42.059 0.034 0.000 1.377 140 L HN 0.819 nan 8.230 nan 0.000 0.471 141 N N 3.335 122.050 118.700 0.023 0.000 2.093 141 N HA -0.103 4.637 4.740 -0.000 0.000 0.191 141 N C 0.036 175.555 175.510 0.016 0.000 1.062 141 N CA 0.940 54.000 53.050 0.017 0.000 0.854 141 N CB 0.095 38.578 38.487 -0.006 0.000 1.043 141 N HN 0.385 nan 8.380 nan 0.000 0.438 142 V N 3.501 123.421 119.914 0.011 0.000 2.938 142 V HA -0.140 3.979 4.120 -0.000 0.000 0.284 142 V C -0.524 175.579 176.094 0.015 0.000 1.027 142 V CA 1.377 63.684 62.300 0.011 0.000 1.208 142 V CB -1.352 30.478 31.823 0.012 0.000 0.806 142 V HN 0.718 nan 8.190 nan 0.000 0.445 143 D N 3.500 123.909 120.400 0.014 0.000 3.351 143 D HA 0.024 4.664 4.640 -0.000 0.000 0.108 143 D C 0.230 176.540 176.300 0.018 0.000 0.777 143 D CA 0.453 54.462 54.000 0.015 0.000 1.872 143 D CB -1.097 39.713 40.800 0.017 0.000 0.405 143 D HN 1.403 nan 8.370 nan 0.000 0.834 144 G N 1.093 109.902 108.800 0.016 0.000 2.176 144 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.232 144 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.232 144 G C 0.971 175.886 174.900 0.025 0.000 0.986 144 G CA 1.199 46.310 45.100 0.019 0.000 0.643 144 G HN 0.720 nan 8.290 nan 0.000 0.522 145 Q N -0.416 119.395 119.800 0.019 0.000 2.525 145 Q HA -0.259 4.081 4.340 -0.000 0.000 0.429 145 Q C -1.553 174.455 176.000 0.014 0.000 1.198 145 Q CA 2.451 58.261 55.803 0.011 0.000 0.960 145 Q CB -2.685 26.051 28.738 -0.002 0.000 1.570 145 Q HN 0.625 nan 8.270 nan 0.000 1.009 146 P HA 0.006 nan 4.420 nan 0.000 0.260 146 P C -0.553 176.788 177.300 0.067 0.000 1.185 146 P CA 0.737 63.834 63.100 -0.005 0.000 0.763 146 P CB 0.174 31.859 31.700 -0.024 0.000 0.776 147 I N 4.751 125.356 120.570 0.058 0.000 2.395 147 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 147 I C 0.778 176.956 176.117 0.102 0.000 1.023 147 I CA -0.664 60.730 61.300 0.157 0.000 1.350 147 I CB -0.365 37.781 38.000 0.243 0.000 1.409 147 I HN 0.256 nan 8.210 nan 0.000 0.507 148 F N 4.377 124.328 119.950 0.002 0.000 2.404 148 F HA 0.487 5.014 4.527 -0.000 0.000 0.345 148 F C 0.547 176.207 175.800 -0.232 0.000 1.110 148 F CA -0.347 57.595 58.000 -0.097 0.000 1.130 148 F CB 1.379 40.331 39.000 -0.080 0.000 1.129 148 F HN 0.530 nan 8.300 nan 0.000 0.500 149 A N 5.432 127.996 122.820 -0.428 0.000 2.394 149 A HA 0.382 4.702 4.320 -0.000 0.000 0.333 149 A C -0.704 176.606 177.584 -0.458 0.000 1.397 149 A CA -0.811 50.801 52.037 -0.707 0.000 0.884 149 A CB -0.189 18.144 19.000 -1.110 0.000 1.147 149 A HN 0.667 nan 8.150 nan 0.000 0.505 150 N N 2.477 121.031 118.700 -0.244 0.000 2.406 150 N HA 0.256 4.996 4.740 -0.000 0.000 0.251 150 N C -0.689 174.648 175.510 -0.288 0.000 1.069 150 N CA 0.250 53.202 53.050 -0.163 0.000 0.947 150 N CB 1.204 39.664 38.487 -0.045 0.000 1.111 150 N HN 0.569 nan 8.380 nan 0.000 0.497 151 I N 1.955 122.316 120.570 -0.348 0.000 2.304 151 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 151 I C 0.758 176.758 176.117 -0.196 0.000 1.018 151 I CA -0.320 60.756 61.300 -0.373 0.000 1.260 151 I CB 0.861 38.554 38.000 -0.510 0.000 1.390 151 I HN 0.384 nan 8.210 nan 0.000 0.475 152 T N 3.855 118.320 114.554 -0.149 0.000 2.906 152 T HA 0.628 4.978 4.350 -0.000 0.000 0.295 152 T C -0.362 174.276 174.700 -0.103 0.000 1.075 152 T CA -0.970 61.067 62.100 -0.106 0.000 1.005 152 T CB 1.396 70.207 68.868 -0.095 0.000 1.136 152 T HN 0.266 nan 8.240 nan 0.000 0.498 153 L N 3.095 124.255 121.223 -0.105 0.000 2.426 153 L HA 0.385 4.725 4.340 -0.000 0.000 0.271 153 L C -1.493 175.212 176.870 -0.275 0.000 1.169 153 L CA -1.738 52.999 54.840 -0.171 0.000 0.836 153 L CB 0.439 42.419 42.059 -0.132 0.000 1.112 153 L HN 0.592 nan 8.230 nan 0.000 0.465 154 P HA 0.104 nan 4.420 nan 0.000 0.282 154 P C -0.742 176.287 177.300 -0.450 0.000 1.287 154 P CA -0.458 62.416 63.100 -0.377 0.000 0.792 154 P CB 1.084 32.567 31.700 -0.361 0.000 1.163 155 V N 1.357 121.116 119.914 -0.259 0.000 2.313 155 V HA 0.061 4.181 4.120 -0.000 0.000 0.252 155 V C 0.195 176.211 176.094 -0.131 0.000 1.112 155 V CA -0.168 62.028 62.300 -0.173 0.000 0.984 155 V CB -2.068 29.708 31.823 -0.078 0.000 1.157 155 V HN 0.306 nan 8.190 nan 0.000 0.493 156 Y N 2.589 122.889 120.300 0.000 0.000 2.546 156 Y HA 0.174 4.724 4.550 -0.000 0.000 0.351 156 Y C 1.623 177.521 175.900 -0.004 0.000 1.266 156 Y CA -0.002 58.097 58.100 -0.001 0.000 1.487 156 Y CB 0.171 38.629 38.460 -0.003 0.000 1.365 156 Y HN 0.676 nan 8.280 nan 0.000 0.642 157 T N -0.548 114.116 114.554 0.185 0.000 2.868 157 T HA 0.180 4.530 4.350 -0.000 0.000 0.292 157 T C 0.994 175.741 174.700 0.078 0.000 1.028 157 T CA -0.813 61.341 62.100 0.091 0.000 1.059 157 T CB 0.804 69.707 68.868 0.060 0.000 0.991 157 T HN 0.596 nan 8.240 nan 0.000 0.531 158 L N 0.867 122.115 121.223 0.042 0.000 2.083 158 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 158 L C 2.598 179.470 176.870 0.003 0.000 1.083 158 L CA 1.862 56.717 54.840 0.025 0.000 0.752 158 L CB -0.929 41.137 42.059 0.012 0.000 0.899 158 L HN 0.922 nan 8.230 nan 0.000 0.433 159 K N -0.638 119.760 120.400 -0.003 0.000 2.002 159 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 159 K C 2.140 178.714 176.600 -0.043 0.000 1.048 159 K CA 1.713 57.985 56.287 -0.025 0.000 0.930 159 K CB -0.200 32.288 32.500 -0.021 0.000 0.714 159 K HN 0.268 nan 8.250 nan 0.000 0.438 160 E N 0.866 121.047 120.200 -0.030 0.000 2.085 160 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 160 E C 2.003 178.521 176.600 -0.136 0.000 0.994 160 E CA 1.390 57.744 56.400 -0.077 0.000 0.801 160 E CB -0.165 29.513 29.700 -0.036 0.000 0.743 160 E HN 0.188 nan 8.360 nan 0.000 0.453 161 R N -0.331 120.127 120.500 -0.069 0.000 2.105 161 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 161 R C 2.269 178.519 176.300 -0.083 0.000 1.135 161 R CA 1.808 57.864 56.100 -0.074 0.000 0.967 161 R CB -1.031 29.287 30.300 0.031 0.000 0.861 161 R HN 0.343 nan 8.270 nan 0.000 0.442 162 C N -0.315 118.945 119.300 -0.067 0.000 2.466 162 C HA 0.068 4.528 4.460 -0.000 0.000 0.278 162 C C 2.519 177.446 174.990 -0.104 0.000 1.288 162 C CA 0.337 59.312 59.018 -0.071 0.000 1.722 162 C CB -1.010 26.694 27.740 -0.059 0.000 2.017 162 C HN 0.471 nan 8.230 nan 0.000 0.488 163 L N 0.486 121.633 121.223 -0.126 0.000 2.083 163 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 163 L C 2.766 179.527 176.870 -0.182 0.000 1.083 163 L CA 1.518 56.258 54.840 -0.165 0.000 0.752 163 L CB -0.712 41.247 42.059 -0.166 0.000 0.899 163 L HN 0.477 nan 8.230 nan 0.000 0.433 164 Q N -0.694 118.998 119.800 -0.179 0.000 2.050 164 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 164 Q C 2.362 178.294 176.000 -0.114 0.000 0.980 164 Q CA 1.551 57.250 55.803 -0.174 0.000 0.840 164 Q CB -0.139 28.462 28.738 -0.227 0.000 0.898 164 Q HN 0.352 nan 8.270 nan 0.000 0.424 165 V N 0.065 119.924 119.914 -0.093 0.000 2.358 165 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 165 V C 2.199 178.261 176.094 -0.053 0.000 1.047 165 V CA 1.327 63.593 62.300 -0.057 0.000 1.035 165 V CB -0.447 31.351 31.823 -0.043 0.000 0.658 165 V HN 0.181 nan 8.190 nan 0.000 0.452 166 V N -0.025 119.840 119.914 -0.081 0.000 2.295 166 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 166 V C 2.597 178.648 176.094 -0.072 0.000 1.049 166 V CA 2.109 64.359 62.300 -0.083 0.000 1.024 166 V CB -0.793 30.949 31.823 -0.134 0.000 0.648 166 V HN 0.451 nan 8.190 nan 0.000 0.447 167 R N 1.021 121.448 120.500 -0.120 0.000 2.103 167 R HA -0.176 4.163 4.340 -0.000 0.000 0.242 167 R C 2.505 178.849 176.300 0.074 0.000 1.142 167 R CA 1.829 57.910 56.100 -0.031 0.000 0.960 167 R CB -0.653 29.583 30.300 -0.107 0.000 0.858 167 R HN 0.694 nan 8.270 nan 0.000 0.439 168 S N 0.086 115.798 115.700 0.020 0.000 2.507 168 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 168 S C 1.763 176.392 174.600 0.048 0.000 0.988 168 S CA 0.783 59.005 58.200 0.036 0.000 0.944 168 S CB -0.081 63.124 63.200 0.009 0.000 0.762 168 S HN 0.248 nan 8.310 nan 0.000 0.526 169 L N 0.128 121.380 121.223 0.049 0.000 2.445 169 L HA 0.445 4.785 4.340 -0.000 0.000 0.207 169 L C 0.920 177.841 176.870 0.084 0.000 1.053 169 L CA 0.057 54.928 54.840 0.052 0.000 0.841 169 L CB 0.224 42.302 42.059 0.031 0.000 1.074 169 L HN 0.278 nan 8.230 nan 0.000 0.479 170 V N 1.298 121.293 119.914 0.135 0.000 2.532 170 V HA 0.265 4.384 4.120 -0.000 0.000 0.295 170 V C -0.122 176.131 176.094 0.266 0.000 1.041 170 V CA -0.802 61.619 62.300 0.201 0.000 0.926 170 V CB 1.546 33.516 31.823 0.244 0.000 0.992 170 V HN 0.131 nan 8.190 nan 0.000 0.457 171 K N 6.541 127.018 120.400 0.129 0.000 2.382 171 K HA 0.223 4.543 4.320 -0.000 0.000 0.275 171 K C -1.865 174.615 176.600 -0.200 0.000 1.009 171 K CA -1.143 55.152 56.287 0.013 0.000 0.970 171 K CB 0.729 33.219 32.500 -0.016 0.000 0.934 171 K HN 0.477 nan 8.250 nan 0.000 0.479 172 P HA -0.256 nan 4.420 nan 0.000 0.217 172 P C 0.576 177.477 177.300 -0.665 0.000 1.148 172 P CA 1.371 63.901 63.100 -0.950 0.000 0.828 172 P CB 0.106 31.528 31.700 -0.463 0.000 0.783 173 E N -0.838 119.169 120.200 -0.321 0.000 2.409 173 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 173 E C 0.965 177.482 176.600 -0.138 0.000 1.024 173 E CA 0.881 57.166 56.400 -0.192 0.000 0.861 173 E CB -0.867 28.763 29.700 -0.117 0.000 0.788 173 E HN 0.422 nan 8.360 nan 0.000 0.521 174 N N -0.722 117.905 118.700 -0.122 0.000 2.187 174 N HA 0.055 4.794 4.740 -0.000 0.000 0.212 174 N C 0.284 175.883 175.510 0.149 0.000 1.152 174 N CA -0.286 52.770 53.050 0.010 0.000 0.872 174 N CB 0.289 38.806 38.487 0.049 0.000 1.025 174 N HN 0.038 nan 8.380 nan 0.000 0.514 175 Y N 1.525 121.836 120.300 0.018 0.000 2.181 175 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 175 Y C 2.186 178.104 175.900 0.030 0.000 1.146 175 Y CA 0.758 58.895 58.100 0.062 0.000 1.164 175 Y CB -0.218 38.287 38.460 0.076 0.000 0.982 175 Y HN 0.003 nan 8.280 nan 0.000 0.515 176 R N 0.623 121.112 120.500 -0.017 0.000 2.341 176 R HA -0.081 4.259 4.340 -0.000 0.000 0.213 176 R C 1.627 177.900 176.300 -0.046 0.000 1.082 176 R CA 0.564 56.473 56.100 -0.318 0.000 1.017 176 R CB -0.325 29.787 30.300 -0.314 0.000 0.860 176 R HN 0.447 nan 8.270 nan 0.000 0.473 177 R N -0.196 120.351 120.500 0.079 0.000 2.334 177 R HA 0.231 4.571 4.340 -0.000 0.000 0.216 177 R C 0.384 176.775 176.300 0.152 0.000 0.905 177 R CA -0.102 56.057 56.100 0.098 0.000 1.064 177 R CB 0.300 30.639 30.300 0.065 0.000 1.046 177 R HN 0.027 nan 8.270 nan 0.000 0.508 178 L N 1.258 122.626 121.223 0.241 0.000 2.397 178 L HA 0.079 4.419 4.340 -0.000 0.000 0.271 178 L C 0.292 177.271 176.870 0.182 0.000 1.148 178 L CA -0.242 54.715 54.840 0.196 0.000 0.825 178 L CB 0.693 42.868 42.059 0.194 0.000 1.117 178 L HN -0.097 nan 8.230 nan 0.000 0.456 179 D N 3.975 124.420 120.400 0.075 0.000 2.713 179 D HA 0.318 4.958 4.640 -0.000 0.000 0.229 179 D C -0.414 175.849 176.300 -0.061 0.000 1.136 179 D CA -0.080 53.939 54.000 0.031 0.000 1.010 179 D CB -0.186 40.627 40.800 0.022 0.000 1.084 179 D HN 0.326 nan 8.370 nan 0.000 0.495 180 I N -2.171 118.286 120.570 -0.189 0.000 3.145 180 I HA 0.534 4.704 4.170 -0.000 0.000 0.313 180 I C -0.049 175.764 176.117 -0.508 0.000 1.122 180 I CA -1.449 59.656 61.300 -0.325 0.000 0.987 180 I CB 1.283 39.076 38.000 -0.345 0.000 1.236 180 I HN -0.327 nan 8.210 nan 0.000 0.453 181 V N 2.079 121.777 119.914 -0.359 0.000 3.061 181 V HA -0.037 4.082 4.120 -0.000 0.000 0.306 181 V C 1.691 177.526 176.094 -0.431 0.000 1.118 181 V CA 0.233 62.363 62.300 -0.283 0.000 1.231 181 V CB 0.277 32.003 31.823 -0.161 0.000 0.956 181 V HN 0.865 nan 8.190 nan 0.000 0.499 182 R N 2.601 123.012 120.500 -0.150 0.000 2.096 182 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 182 R C 2.410 178.753 176.300 0.071 0.000 1.127 182 R CA 1.925 58.081 56.100 0.095 0.000 0.968 182 R CB -0.753 29.638 30.300 0.152 0.000 0.861 182 R HN 0.956 nan 8.270 nan 0.000 0.440 183 S N -0.400 115.293 115.700 -0.011 0.000 2.402 183 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 183 S C 1.943 176.536 174.600 -0.012 0.000 1.021 183 S CA 1.025 59.229 58.200 0.006 0.000 0.974 183 S CB -0.383 62.810 63.200 -0.011 0.000 0.800 183 S HN 0.367 nan 8.310 nan 0.000 0.484 184 L N -0.698 120.469 121.223 -0.093 0.000 2.291 184 L HA 0.037 4.377 4.340 -0.000 0.000 0.214 184 L C 2.332 179.183 176.870 -0.032 0.000 1.120 184 L CA 0.827 55.605 54.840 -0.102 0.000 0.799 184 L CB -0.574 41.381 42.059 -0.174 0.000 0.925 184 L HN 0.252 nan 8.230 nan 0.000 0.446 185 Y N 0.564 120.859 120.300 -0.008 0.000 2.200 185 Y HA -0.231 4.319 4.550 -0.000 0.000 0.290 185 Y C 2.589 178.516 175.900 0.045 0.000 1.137 185 Y CA 1.056 59.170 58.100 0.024 0.000 1.163 185 Y CB -0.419 38.070 38.460 0.049 0.000 0.988 185 Y HN 0.144 nan 8.280 nan 0.000 0.518 186 E N 0.075 120.403 120.200 0.212 0.000 2.051 186 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 186 E C 1.829 178.486 176.600 0.096 0.000 0.991 186 E CA 1.520 58.001 56.400 0.136 0.000 0.799 186 E CB -0.166 29.591 29.700 0.094 0.000 0.748 186 E HN 0.362 nan 8.360 nan 0.000 0.449 187 D N 0.054 120.483 120.400 0.050 0.000 2.178 187 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 187 D C 2.000 178.284 176.300 -0.027 0.000 0.980 187 D CA 0.741 54.744 54.000 0.005 0.000 0.842 187 D CB -0.079 40.705 40.800 -0.027 0.000 0.948 187 D HN 0.224 nan 8.370 nan 0.000 0.472 188 L N 0.768 121.963 121.223 -0.047 0.000 2.044 188 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 188 L C 2.255 179.147 176.870 0.036 0.000 1.075 188 L CA 1.123 55.854 54.840 -0.181 0.000 0.747 188 L CB -0.236 41.561 42.059 -0.437 0.000 0.903 188 L HN -0.046 nan 8.230 nan 0.000 0.435 189 E N -0.662 119.704 120.200 0.276 0.000 2.338 189 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 189 E C 0.283 177.122 176.600 0.400 0.000 1.007 189 E CA 0.419 57.092 56.400 0.456 0.000 0.849 189 E CB -0.091 29.790 29.700 0.301 0.000 0.774 189 E HN 0.278 nan 8.360 nan 0.000 0.506 190 D N 0.768 121.302 120.400 0.224 0.000 2.713 190 D HA 0.011 4.651 4.640 -0.000 0.000 0.229 190 D C -0.704 175.690 176.300 0.157 0.000 1.136 190 D CA -0.215 53.886 54.000 0.167 0.000 1.010 190 D CB -0.353 40.498 40.800 0.085 0.000 1.084 190 D HN -0.003 nan 8.370 nan 0.000 0.495 191 H N 1.078 120.181 119.070 0.054 0.000 2.929 191 H HA 0.157 4.713 4.556 -0.000 0.000 0.358 191 H C -1.736 173.611 175.328 0.032 0.000 1.111 191 H CA -0.897 55.181 56.048 0.049 0.000 1.409 191 H CB -0.242 29.556 29.762 0.060 0.000 1.373 191 H HN 0.315 nan 8.280 nan 0.000 0.610 192 P HA 0.049 nan 4.420 nan 0.000 0.269 192 P C -0.292 177.071 177.300 0.104 0.000 1.209 192 P CA 0.078 63.236 63.100 0.096 0.000 0.776 192 P CB 0.580 32.335 31.700 0.092 0.000 0.876 193 N N 1.157 119.898 118.700 0.068 0.000 2.452 193 N HA 0.073 4.813 4.740 -0.000 0.000 0.277 193 N C 0.406 175.929 175.510 0.021 0.000 1.078 193 N CA -0.324 52.733 53.050 0.011 0.000 0.947 193 N CB 1.743 40.230 38.487 0.000 0.000 1.655 193 N HN -0.093 nan 8.380 nan 0.000 0.490 194 V N 2.691 122.608 119.914 0.005 0.000 2.358 194 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 194 V C 2.331 178.421 176.094 -0.007 0.000 1.047 194 V CA 1.679 63.990 62.300 0.018 0.000 1.035 194 V CB -0.448 31.391 31.823 0.026 0.000 0.658 194 V HN 0.672 nan 8.190 nan 0.000 0.452 195 Q N 0.519 120.304 119.800 -0.025 0.000 2.119 195 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 195 Q C 2.109 178.098 176.000 -0.018 0.000 0.972 195 Q CA 1.689 57.473 55.803 -0.030 0.000 0.847 195 Q CB -0.294 28.421 28.738 -0.038 0.000 0.903 195 Q HN 0.477 nan 8.270 nan 0.000 0.433 196 K N 0.345 120.739 120.400 -0.009 0.000 2.057 196 K HA -0.111 4.208 4.320 -0.000 0.000 0.207 196 K C 1.285 177.890 176.600 0.008 0.000 1.049 196 K CA 1.742 58.029 56.287 0.002 0.000 0.931 196 K CB -0.292 32.214 32.500 0.010 0.000 0.714 196 K HN 0.256 nan 8.250 nan 0.000 0.440 197 D N -0.021 120.388 120.400 0.016 0.000 2.178 197 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 197 D C 1.826 178.133 176.300 0.011 0.000 0.974 197 D CA 0.757 54.771 54.000 0.024 0.000 0.841 197 D CB 0.007 40.831 40.800 0.040 0.000 0.953 197 D HN 0.181 nan 8.370 nan 0.000 0.478 198 L N 0.637 121.858 121.223 -0.003 0.000 2.027 198 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 198 L C 2.283 179.144 176.870 -0.015 0.000 1.074 198 L CA 1.111 55.940 54.840 -0.017 0.000 0.745 198 L CB -0.309 41.727 42.059 -0.038 0.000 0.898 198 L HN -0.021 nan 8.230 nan 0.000 0.433 199 E N -0.468 119.724 120.200 -0.013 0.000 2.160 199 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 199 E C 2.348 178.946 176.600 -0.003 0.000 0.991 199 E CA 0.758 57.151 56.400 -0.011 0.000 0.810 199 E CB 0.072 29.766 29.700 -0.009 0.000 0.742 199 E HN 0.313 nan 8.360 nan 0.000 0.466 200 R N 0.501 121.003 120.500 0.003 0.000 2.061 200 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 200 R C 2.529 178.835 176.300 0.009 0.000 1.140 200 R CA 0.916 57.022 56.100 0.010 0.000 0.940 200 R CB -0.980 29.331 30.300 0.018 0.000 0.839 200 R HN 0.238 nan 8.270 nan 0.000 0.429 201 L N 0.515 121.744 121.223 0.010 0.000 2.013 201 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 201 L C 2.522 179.394 176.870 0.004 0.000 1.073 201 L CA 1.839 56.686 54.840 0.010 0.000 0.753 201 L CB -0.926 41.140 42.059 0.010 0.000 0.890 201 L HN 0.246 nan 8.230 nan 0.000 0.432 202 T N -0.979 113.573 114.554 -0.004 0.000 2.652 202 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 202 T C 1.758 176.456 174.700 -0.003 0.000 1.039 202 T CA 1.690 63.786 62.100 -0.007 0.000 1.153 202 T CB -0.548 68.311 68.868 -0.015 0.000 0.863 202 T HN 0.537 nan 8.240 nan 0.000 0.428 203 Q N 1.435 121.234 119.800 -0.001 0.000 2.271 203 Q HA 0.503 4.843 4.340 -0.000 0.000 0.206 203 Q C 0.368 176.371 176.000 0.005 0.000 0.860 203 Q CA 0.869 56.673 55.803 0.001 0.000 0.991 203 Q CB -1.580 27.159 28.738 0.002 0.000 1.232 203 Q HN 0.859 nan 8.270 nan 0.000 0.410 204 E N 0.000 120.203 120.200 0.005 0.000 2.725 204 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 204 E CA 0.000 56.405 56.400 0.008 0.000 0.976 204 E CB 0.000 29.707 29.700 0.012 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440