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 3jyb_1_B DATA FIRST_RESID 48 DATA SEQUENCE QNWRLLRDES AQLRIADVLQ RKEQFRPLAK RSFIFPASPQ AVWLQVQLPA DATA SEQUENCE QKVPSWLWIF APRVQYLDYY LVQDGQLVRD QHTGESRPFQ ERPLPSRSYL DATA SEQUENCE FSLPVDGKPX TLYVRXTSNH PLXAWFDQID EAGLVGLE 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 48 Q HA 0.000 nan 4.340 nan 0.000 0.214 48 Q C 0.000 176.099 176.000 0.164 0.000 1.003 48 Q CA 0.000 55.901 55.803 0.164 0.000 1.022 48 Q CB 0.000 28.804 28.738 0.109 0.000 1.108 49 N N -0.480 118.347 118.700 0.211 0.000 2.336 49 N HA -0.007 4.731 4.740 -0.002 0.000 0.189 49 N C -0.487 175.008 175.510 -0.025 0.000 1.113 49 N CA 0.159 53.251 53.050 0.069 0.000 0.858 49 N CB 0.156 38.649 38.487 0.010 0.000 0.970 49 N HN 0.084 nan 8.380 nan 0.000 0.471 50 W N 1.772 123.121 121.300 0.083 0.000 2.318 50 W HA 0.521 5.180 4.660 -0.002 0.000 0.315 50 W C 0.176 176.787 176.519 0.154 0.000 1.033 50 W CA -0.618 56.804 57.345 0.129 0.000 1.275 50 W CB 1.034 30.627 29.460 0.221 0.000 1.250 50 W HN -0.293 nan 8.180 nan 0.000 0.421 51 R N 2.169 122.835 120.500 0.277 0.000 2.854 51 R HA 0.813 5.152 4.340 -0.002 0.000 0.271 51 R C -1.591 174.970 176.300 0.435 0.000 0.994 51 R CA -1.483 54.803 56.100 0.310 0.000 0.945 51 R CB 2.467 32.909 30.300 0.238 0.000 1.194 51 R HN 0.321 nan 8.270 nan 0.000 0.476 52 L N 1.645 123.126 121.223 0.429 0.000 2.370 52 L HA 0.596 4.935 4.340 -0.002 0.000 0.266 52 L C -1.809 175.109 176.870 0.080 0.000 1.002 52 L CA -0.880 54.161 54.840 0.334 0.000 0.818 52 L CB 2.152 44.357 42.059 0.242 0.000 1.325 52 L HN 0.501 nan 8.230 nan 0.000 0.418 53 L N 3.369 124.494 121.223 -0.163 0.000 2.436 53 L HA 0.627 4.966 4.340 -0.002 0.000 0.268 53 L C -1.180 175.560 176.870 -0.217 0.000 0.974 53 L CA -0.270 54.302 54.840 -0.447 0.000 0.826 53 L CB 1.853 43.188 42.059 -1.208 0.000 1.291 53 L HN 0.565 nan 8.230 nan 0.000 0.406 54 R N 2.717 123.084 120.500 -0.221 0.000 2.338 54 R HA 0.435 4.774 4.340 -0.002 0.000 0.317 54 R C -1.219 174.985 176.300 -0.160 0.000 0.968 54 R CA -0.675 55.292 56.100 -0.222 0.000 0.849 54 R CB 1.211 31.322 30.300 -0.315 0.000 1.128 54 R HN 0.548 nan 8.270 nan 0.000 0.448 55 D N 2.218 122.566 120.400 -0.087 0.000 2.458 55 D HA 0.042 4.681 4.640 -0.002 0.000 0.258 55 D C 0.687 176.947 176.300 -0.067 0.000 1.134 55 D CA -0.324 53.645 54.000 -0.051 0.000 0.915 55 D CB 1.078 41.917 40.800 0.065 0.000 1.028 55 D HN 0.458 nan 8.370 nan 0.000 0.508 56 E N 1.385 121.528 120.200 -0.094 0.000 2.130 56 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 56 E C 1.689 178.252 176.600 -0.062 0.000 0.998 56 E CA 1.824 58.170 56.400 -0.090 0.000 0.806 56 E CB 0.034 29.681 29.700 -0.087 0.000 0.738 56 E HN 0.418 nan 8.360 nan 0.000 0.459 57 S N -0.348 115.322 115.700 -0.050 0.000 2.423 57 S HA -0.015 4.454 4.470 -0.002 0.000 0.231 57 S C 1.599 176.183 174.600 -0.028 0.000 1.014 57 S CA 1.090 59.266 58.200 -0.039 0.000 0.965 57 S CB -0.373 62.803 63.200 -0.039 0.000 0.785 57 S HN 0.747 nan 8.310 nan 0.000 0.495 58 A N -0.331 122.481 122.820 -0.014 0.000 2.861 58 A HA -0.205 4.114 4.320 -0.002 0.000 0.261 58 A C 1.422 179.019 177.584 0.022 0.000 1.351 58 A CA 1.323 53.364 52.037 0.006 0.000 0.904 58 A CB -2.140 16.842 19.000 -0.031 0.000 1.076 58 A HN 0.586 nan 8.150 nan 0.000 0.729 59 Q N -1.042 118.769 119.800 0.018 0.000 2.396 59 Q HA 0.285 4.624 4.340 -0.002 0.000 0.209 59 Q C 0.808 176.824 176.000 0.027 0.000 0.906 59 Q CA 0.383 56.191 55.803 0.008 0.000 0.927 59 Q CB 0.086 28.814 28.738 -0.018 0.000 1.069 59 Q HN 0.835 nan 8.270 nan 0.000 0.523 60 L N 1.921 123.173 121.223 0.049 0.000 2.453 60 L HA 0.068 4.407 4.340 -0.002 0.000 0.272 60 L C 0.729 177.676 176.870 0.127 0.000 1.182 60 L CA 0.415 55.257 54.840 0.004 0.000 0.858 60 L CB 0.316 42.302 42.059 -0.122 0.000 1.120 60 L HN -0.072 nan 8.230 nan 0.000 0.474 61 R N 1.334 121.840 120.500 0.011 0.000 2.893 61 R HA 0.274 4.613 4.340 -0.002 0.000 0.245 61 R C 0.955 177.154 176.300 -0.167 0.000 1.192 61 R CA -1.013 55.131 56.100 0.074 0.000 1.077 61 R CB 0.924 31.238 30.300 0.023 0.000 1.253 61 R HN 0.478 nan 8.270 nan 0.000 0.505 62 I N 1.557 122.003 120.570 -0.206 0.000 2.264 62 I HA -0.229 3.940 4.170 -0.002 0.000 0.248 62 I C 1.916 177.725 176.117 -0.513 0.000 1.111 62 I CA 1.927 62.888 61.300 -0.564 0.000 1.382 62 I CB -0.373 37.037 38.000 -0.983 0.000 1.060 62 I HN 0.774 nan 8.210 nan 0.000 0.418 63 A N -0.058 122.563 122.820 -0.331 0.000 1.902 63 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 63 A C 2.013 179.437 177.584 -0.267 0.000 1.181 63 A CA 2.097 53.977 52.037 -0.262 0.000 0.623 63 A CB -0.885 18.014 19.000 -0.168 0.000 0.818 63 A HN 0.532 nan 8.150 nan 0.000 0.443 64 D N -0.385 119.853 120.400 -0.270 0.000 2.144 64 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 64 D C 2.031 178.132 176.300 -0.333 0.000 0.978 64 D CA 1.304 55.151 54.000 -0.256 0.000 0.833 64 D CB -0.368 40.299 40.800 -0.223 0.000 0.961 64 D HN 0.231 nan 8.370 nan 0.000 0.470 65 V N 1.262 120.870 119.914 -0.510 0.000 2.427 65 V HA -0.156 3.962 4.120 -0.002 0.000 0.248 65 V C 2.529 178.397 176.094 -0.378 0.000 1.051 65 V CA 0.868 62.824 62.300 -0.574 0.000 1.048 65 V CB -0.312 30.841 31.823 -1.116 0.000 0.666 65 V HN 0.180 nan 8.190 nan 0.000 0.456 66 L N -0.361 120.581 121.223 -0.467 0.000 2.353 66 L HA -0.147 4.192 4.340 -0.002 0.000 0.220 66 L C 2.345 179.101 176.870 -0.190 0.000 1.133 66 L CA 0.985 55.613 54.840 -0.352 0.000 0.798 66 L CB -0.337 41.502 42.059 -0.367 0.000 0.922 66 L HN 0.371 nan 8.230 nan 0.000 0.445 67 Q N -0.319 119.373 119.800 -0.179 0.000 2.356 67 Q HA 0.080 4.419 4.340 -0.002 0.000 0.205 67 Q C 0.979 176.926 176.000 -0.089 0.000 0.901 67 Q CA 0.468 56.199 55.803 -0.121 0.000 0.938 67 Q CB 0.645 29.308 28.738 -0.125 0.000 1.081 67 Q HN 0.456 nan 8.270 nan 0.000 0.517 68 R N -0.207 120.243 120.500 -0.083 0.000 2.662 68 R HA 0.230 4.569 4.340 -0.002 0.000 0.396 68 R C 1.264 177.617 176.300 0.089 0.000 1.096 68 R CA -0.143 55.928 56.100 -0.047 0.000 1.081 68 R CB 0.547 30.768 30.300 -0.132 0.000 1.382 68 R HN -0.015 nan 8.270 nan 0.000 0.580 69 K N 1.455 121.927 120.400 0.120 0.000 2.160 69 K HA -0.200 4.118 4.320 -0.002 0.000 0.206 69 K C 1.728 178.472 176.600 0.241 0.000 1.047 69 K CA 1.582 58.001 56.287 0.220 0.000 0.930 69 K CB 0.198 32.736 32.500 0.064 0.000 0.720 69 K HN 0.301 nan 8.250 nan 0.000 0.450 70 E N 1.025 121.298 120.200 0.120 0.000 2.347 70 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 70 E C 1.303 177.952 176.600 0.082 0.000 1.008 70 E CA 1.110 57.562 56.400 0.086 0.000 0.852 70 E CB -0.093 29.628 29.700 0.036 0.000 0.783 70 E HN 0.407 nan 8.360 nan 0.000 0.505 71 Q N -0.285 119.550 119.800 0.058 0.000 2.378 71 Q HA 0.095 4.434 4.340 -0.002 0.000 0.205 71 Q C -0.174 175.783 176.000 -0.073 0.000 0.954 71 Q CA 0.090 55.867 55.803 -0.044 0.000 0.901 71 Q CB -0.048 28.603 28.738 -0.144 0.000 0.981 71 Q HN 0.180 nan 8.270 nan 0.000 0.483 72 F N 1.598 121.545 119.950 -0.005 0.000 2.538 72 F HA 0.067 4.592 4.527 -0.002 0.000 0.371 72 F C 0.732 176.554 175.800 0.036 0.000 1.087 72 F CA 0.151 58.165 58.000 0.024 0.000 1.250 72 F CB 0.484 39.502 39.000 0.031 0.000 1.110 72 F HN -0.188 nan 8.300 nan 0.000 0.570 73 R N 3.980 124.598 120.500 0.198 0.000 2.514 73 R HA 0.388 4.727 4.340 -0.002 0.000 0.301 73 R C -2.668 173.747 176.300 0.191 0.000 0.962 73 R CA -2.579 53.613 56.100 0.154 0.000 0.882 73 R CB 1.200 31.559 30.300 0.098 0.000 1.143 73 R HN 0.239 nan 8.270 nan 0.000 0.452 74 P HA 0.030 nan 4.420 nan 0.000 0.264 74 P C -0.251 177.166 177.300 0.195 0.000 1.183 74 P CA 0.168 63.379 63.100 0.184 0.000 0.763 74 P CB 0.476 32.262 31.700 0.143 0.000 0.807 75 L N 2.239 123.609 121.223 0.244 0.000 2.350 75 L HA 0.332 4.670 4.340 -0.002 0.000 0.275 75 L C 1.564 178.529 176.870 0.159 0.000 1.099 75 L CA -0.261 54.718 54.840 0.232 0.000 0.808 75 L CB 0.984 43.242 42.059 0.331 0.000 1.149 75 L HN 0.403 nan 8.230 nan 0.000 0.442 76 A N 3.535 126.423 122.820 0.114 0.000 2.014 76 A HA -0.010 4.309 4.320 -0.002 0.000 0.218 76 A C 0.589 178.197 177.584 0.040 0.000 1.163 76 A CA 0.986 53.066 52.037 0.071 0.000 0.652 76 A CB -0.142 18.891 19.000 0.054 0.000 0.808 76 A HN 0.747 nan 8.150 nan 0.000 0.449 77 K N -1.910 118.508 120.400 0.029 0.000 2.508 77 K HA 0.595 4.913 4.320 -0.002 0.000 0.260 77 K C -1.015 175.533 176.600 -0.087 0.000 0.949 77 K CA -0.919 55.343 56.287 -0.040 0.000 0.834 77 K CB 1.532 33.999 32.500 -0.054 0.000 1.365 77 K HN -0.043 nan 8.250 nan 0.000 0.437 78 R N 1.473 121.829 120.500 -0.239 0.000 4.680 78 R HA 0.140 4.479 4.340 -0.002 0.000 0.222 78 R C -0.725 174.887 176.300 -1.146 0.000 1.803 78 R CA -0.081 55.721 56.100 -0.497 0.000 1.560 78 R CB -0.257 29.694 30.300 -0.582 0.000 1.412 78 R HN 0.811 nan 8.270 nan 0.000 0.815 79 S N -0.417 114.776 115.700 -0.845 0.000 2.595 79 S HA 0.623 5.092 4.470 -0.002 0.000 0.270 79 S C -0.951 173.412 174.600 -0.394 0.000 1.145 79 S CA -1.195 56.421 58.200 -0.974 0.000 0.825 79 S CB 1.273 63.874 63.200 -0.999 0.000 1.107 79 S HN 0.244 nan 8.310 nan 0.000 0.461 80 F N -0.768 118.947 119.950 -0.391 0.000 2.711 80 F HA 0.935 5.461 4.527 -0.002 0.000 0.313 80 F C -1.450 174.010 175.800 -0.566 0.000 1.141 80 F CA -1.353 56.406 58.000 -0.402 0.000 0.941 80 F CB 1.042 39.924 39.000 -0.196 0.000 1.349 80 F HN 0.784 nan 8.300 nan 0.000 0.464 81 I N 1.667 121.973 120.570 -0.441 0.000 2.610 81 I HA 0.748 4.917 4.170 -0.002 0.000 0.289 81 I C -2.316 173.430 176.117 -0.618 0.000 1.163 81 I CA -0.673 60.400 61.300 -0.378 0.000 1.044 81 I CB 1.552 39.380 38.000 -0.287 0.000 1.251 81 I HN 0.560 nan 8.210 nan 0.000 0.424 82 F N 7.548 127.572 119.950 0.124 0.000 2.576 82 F HA 0.737 5.263 4.527 -0.002 0.000 0.313 82 F C -2.256 173.577 175.800 0.056 0.000 1.078 82 F CA -1.925 56.115 58.000 0.067 0.000 0.921 82 F CB 1.516 40.538 39.000 0.036 0.000 1.232 82 F HN 0.273 nan 8.300 nan 0.000 0.459 83 P HA 0.159 nan 4.420 nan 0.000 0.273 83 P C -0.767 176.615 177.300 0.137 0.000 1.250 83 P CA -0.356 62.830 63.100 0.142 0.000 0.793 83 P CB 0.511 32.275 31.700 0.107 0.000 1.011 84 A N 1.475 124.356 122.820 0.102 0.000 2.566 84 A HA 0.402 4.721 4.320 -0.002 0.000 0.245 84 A C 0.684 178.296 177.584 0.046 0.000 1.056 84 A CA 0.765 52.846 52.037 0.074 0.000 0.757 84 A CB -1.123 17.910 19.000 0.055 0.000 0.979 84 A HN 0.686 nan 8.150 nan 0.000 0.508 85 S N 1.844 117.560 115.700 0.027 0.000 2.615 85 S HA 0.726 5.195 4.470 -0.002 0.000 0.269 85 S C -2.630 171.959 174.600 -0.019 0.000 1.161 85 S CA -0.496 57.702 58.200 -0.003 0.000 0.817 85 S CB 1.555 64.744 63.200 -0.019 0.000 1.131 85 S HN 0.397 nan 8.310 nan 0.000 0.467 86 P HA 0.072 nan 4.420 nan 0.000 0.245 86 P C 0.296 177.566 177.300 -0.049 0.000 1.212 86 P CA 0.167 63.247 63.100 -0.033 0.000 0.774 86 P CB -0.296 31.385 31.700 -0.031 0.000 0.999 87 Q N 0.417 120.172 119.800 -0.075 0.000 2.474 87 Q HA 0.369 4.708 4.340 -0.002 0.000 0.256 87 Q C -0.504 175.435 176.000 -0.100 0.000 1.048 87 Q CA -0.464 55.274 55.803 -0.108 0.000 0.922 87 Q CB 0.408 29.032 28.738 -0.191 0.000 1.288 87 Q HN 0.005 nan 8.270 nan 0.000 0.484 88 A N 2.466 125.233 122.820 -0.088 0.000 2.288 88 A HA 0.527 4.846 4.320 -0.002 0.000 0.320 88 A C -0.758 176.748 177.584 -0.130 0.000 1.217 88 A CA -0.841 51.133 52.037 -0.104 0.000 0.840 88 A CB 1.304 20.277 19.000 -0.044 0.000 1.179 88 A HN 0.554 nan 8.150 nan 0.000 0.504 89 V N 2.567 122.351 119.914 -0.217 0.000 2.370 89 V HA 0.298 4.416 4.120 -0.002 0.000 0.279 89 V C -0.889 175.099 176.094 -0.176 0.000 1.029 89 V CA -0.191 61.964 62.300 -0.242 0.000 0.870 89 V CB 0.650 32.212 31.823 -0.436 0.000 0.984 89 V HN 0.884 nan 8.190 nan 0.000 0.451 90 W N 5.264 126.514 121.300 -0.082 0.000 2.429 90 W HA 0.661 5.320 4.660 -0.001 0.000 0.314 90 W C -0.387 176.270 176.519 0.230 0.000 1.062 90 W CA -0.530 56.879 57.345 0.105 0.000 1.211 90 W CB 1.650 31.210 29.460 0.167 0.000 1.305 90 W HN 0.399 nan 8.180 nan 0.000 0.476 91 L N 3.895 125.354 121.223 0.393 0.000 2.309 91 L HA 0.469 4.808 4.340 -0.002 0.000 0.282 91 L C -0.377 176.572 176.870 0.131 0.000 1.036 91 L CA -0.467 54.514 54.840 0.236 0.000 0.806 91 L CB 1.306 43.319 42.059 -0.076 0.000 1.220 91 L HN 0.465 nan 8.230 nan 0.000 0.429 92 Q N 4.061 123.812 119.800 -0.082 0.000 2.330 92 Q HA 0.634 4.973 4.340 -0.002 0.000 0.269 92 Q C -1.993 173.703 176.000 -0.508 0.000 1.022 92 Q CA -0.758 54.665 55.803 -0.633 0.000 0.796 92 Q CB 1.983 29.984 28.738 -1.229 0.000 1.271 92 Q HN 0.618 nan 8.270 nan 0.000 0.450 93 V N 4.188 123.716 119.914 -0.643 0.000 2.443 93 V HA 0.326 4.445 4.120 -0.002 0.000 0.293 93 V C -0.768 174.965 176.094 -0.602 0.000 1.021 93 V CA -0.781 61.074 62.300 -0.741 0.000 0.848 93 V CB 1.619 32.865 31.823 -0.963 0.000 0.998 93 V HN 0.778 nan 8.190 nan 0.000 0.424 94 Q N 5.135 124.638 119.800 -0.496 0.000 2.314 94 Q HA 0.759 5.098 4.340 -0.002 0.000 0.259 94 Q C -1.212 174.638 176.000 -0.250 0.000 0.951 94 Q CA -0.340 55.271 55.803 -0.319 0.000 0.909 94 Q CB 2.322 30.927 28.738 -0.223 0.000 1.236 94 Q HN 0.622 nan 8.270 nan 0.000 0.444 95 L N 3.702 124.817 121.223 -0.180 0.000 2.388 95 L HA 0.615 4.954 4.340 -0.002 0.000 0.264 95 L C -2.147 174.691 176.870 -0.053 0.000 0.998 95 L CA -2.161 52.620 54.840 -0.098 0.000 0.817 95 L CB 1.959 43.965 42.059 -0.088 0.000 1.338 95 L HN 0.497 nan 8.230 nan 0.000 0.414 96 P HA 0.208 nan 4.420 nan 0.000 0.286 96 P C -0.715 176.580 177.300 -0.009 0.000 1.293 96 P CA -0.522 62.572 63.100 -0.010 0.000 0.770 96 P CB 0.550 32.255 31.700 0.008 0.000 1.206 97 A N 0.815 123.631 122.820 -0.006 0.000 2.531 97 A HA 0.109 4.428 4.320 -0.002 0.000 0.236 97 A C 0.440 178.024 177.584 -0.001 0.000 1.062 97 A CA 0.134 52.168 52.037 -0.006 0.000 0.760 97 A CB -0.468 18.529 19.000 -0.004 0.000 0.995 97 A HN 0.413 nan 8.150 nan 0.000 0.501 98 Q N 0.988 120.784 119.800 -0.006 0.000 2.266 98 Q HA 0.363 4.702 4.340 -0.002 0.000 0.261 98 Q C -0.043 175.952 176.000 -0.009 0.000 0.985 98 Q CA -0.372 55.428 55.803 -0.005 0.000 0.873 98 Q CB 1.852 30.578 28.738 -0.019 0.000 1.306 98 Q HN 0.815 nan 8.270 nan 0.000 0.447 99 K N -0.180 120.219 120.400 -0.002 0.000 2.370 99 K HA 0.160 4.479 4.320 -0.002 0.000 0.194 99 K C 0.654 177.250 176.600 -0.006 0.000 1.070 99 K CA 0.266 56.552 56.287 -0.001 0.000 0.998 99 K CB 0.990 33.495 32.500 0.008 0.000 0.911 99 K HN 0.490 nan 8.250 nan 0.000 0.533 100 V N -1.124 118.784 119.914 -0.010 0.000 3.102 100 V HA 0.555 4.674 4.120 -0.002 0.000 0.312 100 V C -3.012 173.044 176.094 -0.063 0.000 1.135 100 V CA -2.979 59.312 62.300 -0.015 0.000 1.022 100 V CB 1.629 33.461 31.823 0.016 0.000 1.056 100 V HN -0.170 nan 8.190 nan 0.000 0.436 101 P HA 0.398 nan 4.420 nan 0.000 0.266 101 P C -0.487 176.607 177.300 -0.343 0.000 1.195 101 P CA 0.459 63.389 63.100 -0.283 0.000 0.768 101 P CB 0.643 32.203 31.700 -0.235 0.000 0.838 102 S N 1.313 116.647 115.700 -0.611 0.000 2.596 102 S HA 0.715 5.184 4.470 -0.002 0.000 0.270 102 S C -1.893 172.414 174.600 -0.488 0.000 1.155 102 S CA -0.901 57.119 58.200 -0.301 0.000 0.827 102 S CB 1.352 64.558 63.200 0.009 0.000 1.130 102 S HN 0.419 nan 8.310 nan 0.000 0.467 103 W N 0.483 121.872 121.300 0.148 0.000 3.033 103 W HA 0.510 5.169 4.660 -0.002 0.000 0.336 103 W C -1.192 175.486 176.519 0.264 0.000 1.173 103 W CA -0.919 56.532 57.345 0.177 0.000 1.185 103 W CB 2.034 31.579 29.460 0.141 0.000 1.425 103 W HN 0.707 nan 8.180 nan 0.000 0.536 104 L N 2.803 124.334 121.223 0.514 0.000 2.281 104 L HA 0.275 4.614 4.340 -0.002 0.000 0.285 104 L C -0.620 176.604 176.870 0.589 0.000 1.074 104 L CA 0.046 55.216 54.840 0.549 0.000 0.817 104 L CB 0.086 42.438 42.059 0.488 0.000 1.168 104 L HN 0.392 nan 8.230 nan 0.000 0.434 105 W N 7.800 129.341 121.300 0.401 0.000 2.433 105 W HA 0.730 5.389 4.660 -0.002 0.000 0.315 105 W C -1.413 175.359 176.519 0.422 0.000 1.087 105 W CA -0.921 56.613 57.345 0.315 0.000 1.205 105 W CB 0.801 30.387 29.460 0.212 0.000 1.288 105 W HN 0.404 nan 8.180 nan 0.000 0.504 106 I N 7.635 128.000 120.570 -0.342 0.000 2.499 106 I HA 0.293 4.461 4.170 -0.002 0.000 0.288 106 I C -1.317 174.538 176.117 -0.437 0.000 1.048 106 I CA -1.043 60.014 61.300 -0.405 0.000 1.062 106 I CB 1.542 39.605 38.000 0.104 0.000 1.238 106 I HN 0.321 nan 8.210 nan 0.000 0.426 107 F N 6.894 126.419 119.950 -0.708 0.000 2.332 107 F HA 0.744 5.270 4.527 -0.002 0.000 0.368 107 F C -0.232 175.615 175.800 0.079 0.000 1.110 107 F CA -0.902 57.022 58.000 -0.128 0.000 1.087 107 F CB 1.074 40.135 39.000 0.101 0.000 1.235 107 F HN 0.466 nan 8.300 nan 0.000 0.470 108 A N 7.638 130.327 122.820 -0.219 0.000 2.943 108 A HA 0.571 4.890 4.320 -0.002 0.000 0.327 108 A C -2.864 174.591 177.584 -0.215 0.000 1.141 108 A CA -1.467 50.442 52.037 -0.214 0.000 0.773 108 A CB -0.277 18.717 19.000 -0.010 0.000 1.143 108 A HN 0.482 nan 8.150 nan 0.000 0.463 109 P HA 0.183 nan 4.420 nan 0.000 0.264 109 P C 0.335 177.578 177.300 -0.095 0.000 1.193 109 P CA 0.229 63.166 63.100 -0.272 0.000 0.763 109 P CB 0.283 31.811 31.700 -0.286 0.000 0.810 110 R N -0.806 119.670 120.500 -0.039 0.000 3.951 110 R HA -0.124 4.215 4.340 -0.002 0.000 0.352 110 R C -0.431 175.925 176.300 0.093 0.000 1.178 110 R CA 0.089 56.192 56.100 0.006 0.000 0.949 110 R CB -2.644 27.598 30.300 -0.098 0.000 1.452 110 R HN 0.291 nan 8.270 nan 0.000 0.540 111 V N 2.254 122.217 119.914 0.082 0.000 2.529 111 V HA -0.075 4.044 4.120 -0.002 0.000 0.292 111 V C 1.750 177.869 176.094 0.041 0.000 1.028 111 V CA 0.575 62.925 62.300 0.083 0.000 1.074 111 V CB 1.459 33.324 31.823 0.068 0.000 0.958 111 V HN 0.198 nan 8.190 nan 0.000 0.481 112 Q N 3.764 123.570 119.800 0.009 0.000 2.062 112 Q HA 0.018 4.357 4.340 -0.002 0.000 0.196 112 Q C -0.392 175.363 176.000 -0.408 0.000 0.967 112 Q CA 1.479 57.175 55.803 -0.179 0.000 0.832 112 Q CB 0.164 28.827 28.738 -0.126 0.000 0.899 112 Q HN 0.776 nan 8.270 nan 0.000 0.442 113 Y N -0.473 119.830 120.300 0.005 0.000 2.346 113 Y HA 0.515 5.064 4.550 -0.002 0.000 0.332 113 Y C -0.612 175.249 175.900 -0.066 0.000 0.985 113 Y CA -0.632 57.460 58.100 -0.013 0.000 1.112 113 Y CB 1.674 40.124 38.460 -0.017 0.000 1.170 113 Y HN -0.082 nan 8.280 nan 0.000 0.447 114 L N 4.670 125.914 121.223 0.036 0.000 2.376 114 L HA 0.602 4.941 4.340 -0.002 0.000 0.275 114 L C -1.571 175.241 176.870 -0.098 0.000 0.987 114 L CA -0.399 54.375 54.840 -0.109 0.000 0.828 114 L CB 1.032 42.898 42.059 -0.321 0.000 1.249 114 L HN 0.601 nan 8.230 nan 0.000 0.409 115 D N 4.390 124.687 120.400 -0.172 0.000 2.391 115 D HA 0.219 4.857 4.640 -0.002 0.000 0.245 115 D C -1.544 174.467 176.300 -0.482 0.000 1.069 115 D CA -0.046 53.776 54.000 -0.297 0.000 0.831 115 D CB 2.267 42.989 40.800 -0.129 0.000 1.204 115 D HN 0.366 nan 8.370 nan 0.000 0.503 116 Y N 2.333 122.133 120.300 -0.833 0.000 2.377 116 Y HA 0.456 5.005 4.550 -0.002 0.000 0.339 116 Y C -1.702 173.666 175.900 -0.887 0.000 1.011 116 Y CA -0.669 56.941 58.100 -0.817 0.000 1.093 116 Y CB 0.977 38.746 38.460 -1.152 0.000 1.201 116 Y HN 0.250 nan 8.280 nan 0.000 0.455 117 Y N 6.314 126.102 120.300 -0.853 0.000 2.406 117 Y HA 0.486 5.035 4.550 -0.002 0.000 0.340 117 Y C -1.320 174.120 175.900 -0.767 0.000 0.975 117 Y CA -1.120 56.608 58.100 -0.619 0.000 1.056 117 Y CB 1.839 40.196 38.460 -0.172 0.000 1.210 117 Y HN 0.651 nan 8.280 nan 0.000 0.448 118 L N 4.489 125.458 121.223 -0.424 0.000 2.287 118 L HA 0.805 5.144 4.340 -0.002 0.000 0.287 118 L C -1.412 175.425 176.870 -0.054 0.000 1.022 118 L CA -0.576 54.123 54.840 -0.235 0.000 0.814 118 L CB 0.986 42.980 42.059 -0.107 0.000 1.217 118 L HN 0.455 nan 8.230 nan 0.000 0.420 119 V N 5.242 125.146 119.914 -0.016 0.000 2.495 119 V HA 0.567 4.686 4.120 -0.002 0.000 0.298 119 V C -0.467 175.622 176.094 -0.010 0.000 1.031 119 V CA -0.548 61.758 62.300 0.011 0.000 0.871 119 V CB 1.601 33.467 31.823 0.072 0.000 0.988 119 V HN 0.779 nan 8.190 nan 0.000 0.432 120 Q N 2.157 121.951 119.800 -0.010 0.000 2.304 120 Q HA 0.377 4.716 4.340 -0.002 0.000 0.270 120 Q C -1.015 174.976 176.000 -0.014 0.000 1.035 120 Q CA -0.801 54.993 55.803 -0.015 0.000 0.781 120 Q CB 2.078 30.809 28.738 -0.011 0.000 1.261 120 Q HN 0.803 nan 8.270 nan 0.000 0.444 121 D N 1.600 121.990 120.400 -0.018 0.000 2.701 121 D HA -0.215 4.424 4.640 -0.002 0.000 0.235 121 D C 0.859 177.147 176.300 -0.020 0.000 1.155 121 D CA 1.901 55.890 54.000 -0.018 0.000 0.649 121 D CB -1.177 39.615 40.800 -0.014 0.000 1.050 121 D HN 1.106 nan 8.370 nan 0.000 0.425 122 G N -0.971 107.815 108.800 -0.023 0.000 2.179 122 G HA2 -0.356 3.602 3.960 -0.002 0.000 0.260 122 G HA3 -0.356 3.602 3.960 -0.002 0.000 0.260 122 G C 0.155 175.033 174.900 -0.037 0.000 0.977 122 G CA 0.566 45.646 45.100 -0.033 0.000 0.641 122 G HN 0.539 nan 8.290 nan 0.000 0.533 123 Q N -0.342 119.443 119.800 -0.025 0.000 2.256 123 Q HA 0.663 5.002 4.340 -0.002 0.000 0.257 123 Q C -0.214 175.776 176.000 -0.017 0.000 0.936 123 Q CA -1.066 54.724 55.803 -0.022 0.000 0.903 123 Q CB 2.362 31.093 28.738 -0.011 0.000 1.263 123 Q HN 0.277 nan 8.270 nan 0.000 0.440 124 L N 3.581 124.794 121.223 -0.017 0.000 2.456 124 L HA 0.008 4.346 4.340 -0.002 0.000 0.277 124 L C 0.141 177.023 176.870 0.021 0.000 1.124 124 L CA 0.630 55.472 54.840 0.004 0.000 0.880 124 L CB 0.570 42.637 42.059 0.013 0.000 1.192 124 L HN 0.666 nan 8.230 nan 0.000 0.463 125 V N 4.767 124.693 119.914 0.020 0.000 2.575 125 V HA 0.230 4.349 4.120 -0.002 0.000 0.242 125 V C 1.088 177.209 176.094 0.045 0.000 1.045 125 V CA 0.638 62.954 62.300 0.027 0.000 1.065 125 V CB -0.334 31.502 31.823 0.021 0.000 0.717 125 V HN 0.787 nan 8.190 nan 0.000 0.467 126 R N 0.415 120.940 120.500 0.042 0.000 2.626 126 R HA 0.399 4.738 4.340 -0.002 0.000 0.274 126 R C -2.035 174.274 176.300 0.014 0.000 1.031 126 R CA -0.468 55.673 56.100 0.067 0.000 0.898 126 R CB 1.992 32.369 30.300 0.128 0.000 1.222 126 R HN 0.473 nan 8.270 nan 0.000 0.455 127 D N 2.338 122.750 120.400 0.021 0.000 2.581 127 D HA 0.266 4.905 4.640 -0.002 0.000 0.232 127 D C -1.214 175.013 176.300 -0.123 0.000 1.143 127 D CA -0.592 53.318 54.000 -0.150 0.000 0.881 127 D CB 2.634 43.357 40.800 -0.128 0.000 1.500 127 D HN 0.426 nan 8.370 nan 0.000 0.458 128 Q N -0.043 119.547 119.800 -0.350 0.000 2.309 128 Q HA 0.267 4.606 4.340 -0.002 0.000 0.273 128 Q C -1.717 173.994 176.000 -0.483 0.000 1.040 128 Q CA -0.663 55.026 55.803 -0.191 0.000 0.834 128 Q CB 2.086 30.930 28.738 0.177 0.000 1.345 128 Q HN 0.511 nan 8.270 nan 0.000 0.414 129 H N 1.666 120.768 119.070 0.053 0.000 2.646 129 H HA 0.468 5.023 4.556 -0.002 0.000 0.328 129 H C -0.614 174.771 175.328 0.095 0.000 0.998 129 H CA -0.320 55.756 56.048 0.046 0.000 1.225 129 H CB 2.161 31.956 29.762 0.056 0.000 1.457 129 H HN 0.681 nan 8.280 nan 0.000 0.505 130 T N 1.306 115.963 114.554 0.172 0.000 2.598 130 T HA 0.657 5.006 4.350 -0.002 0.000 0.289 130 T C -0.445 174.321 174.700 0.109 0.000 1.056 130 T CA 0.258 62.459 62.100 0.168 0.000 1.088 130 T CB 1.696 70.713 68.868 0.249 0.000 1.519 130 T HN 1.003 nan 8.240 nan 0.000 0.488 131 G N 0.488 109.379 108.800 0.151 0.000 2.570 131 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.686 131 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.686 131 G C 0.115 175.003 174.900 -0.020 0.000 1.257 131 G CA 0.266 45.410 45.100 0.072 0.000 0.846 131 G HN 0.716 nan 8.290 nan 0.000 0.627 132 E N -0.370 119.792 120.200 -0.062 0.000 2.338 132 E HA -0.028 4.321 4.350 -0.002 0.000 0.197 132 E C 2.188 178.661 176.600 -0.212 0.000 1.007 132 E CA 1.182 57.514 56.400 -0.112 0.000 0.849 132 E CB -0.016 29.645 29.700 -0.065 0.000 0.774 132 E HN 0.321 nan 8.360 nan 0.000 0.506 133 S N 0.397 115.879 115.700 -0.364 0.000 2.548 133 S HA 0.099 4.568 4.470 -0.002 0.000 0.215 133 S C 0.609 175.043 174.600 -0.277 0.000 0.976 133 S CA 0.044 57.982 58.200 -0.438 0.000 0.908 133 S CB 0.223 62.886 63.200 -0.896 0.000 0.781 133 S HN -0.007 nan 8.310 nan 0.000 0.519 134 R N 2.236 122.624 120.500 -0.187 0.000 3.070 134 R HA 0.340 4.678 4.340 -0.002 0.000 0.252 134 R C -2.718 173.558 176.300 -0.040 0.000 1.370 134 R CA -2.078 54.011 56.100 -0.019 0.000 1.482 134 R CB 0.305 30.643 30.300 0.063 0.000 1.220 134 R HN 0.229 nan 8.270 nan 0.000 0.622 135 P HA 0.272 nan 4.420 nan 0.000 0.302 135 P C -0.765 176.412 177.300 -0.204 0.000 1.307 135 P CA -0.687 62.183 63.100 -0.384 0.000 0.754 135 P CB 0.354 31.510 31.700 -0.907 0.000 1.298 136 F N -2.573 117.386 119.950 0.015 0.000 2.807 136 F HA -0.188 4.338 4.527 -0.002 0.000 0.297 136 F C 0.011 175.824 175.800 0.021 0.000 1.024 136 F CA 0.556 58.566 58.000 0.016 0.000 1.008 136 F CB -2.715 36.295 39.000 0.017 0.000 1.142 136 F HN 0.282 nan 8.300 nan 0.000 0.829 137 Q N -0.572 119.288 119.800 0.100 0.000 2.483 137 Q HA 0.399 4.738 4.340 -0.002 0.000 0.245 137 Q C -0.509 175.511 176.000 0.033 0.000 0.902 137 Q CA -1.032 54.818 55.803 0.078 0.000 0.767 137 Q CB 2.179 30.965 28.738 0.081 0.000 1.341 137 Q HN 0.262 nan 8.270 nan 0.000 0.453 138 E N 2.443 122.663 120.200 0.034 0.000 2.529 138 E HA 0.015 4.363 4.350 -0.002 0.000 0.259 138 E C -0.781 175.806 176.600 -0.022 0.000 0.966 138 E CA 0.503 56.906 56.400 0.006 0.000 0.937 138 E CB 0.847 30.555 29.700 0.012 0.000 0.923 138 E HN 0.461 nan 8.360 nan 0.000 0.468 139 R N 3.848 124.318 120.500 -0.050 0.000 2.599 139 R HA 0.249 4.588 4.340 -0.002 0.000 0.295 139 R C -1.507 174.747 176.300 -0.076 0.000 0.963 139 R CA -1.402 54.647 56.100 -0.084 0.000 0.883 139 R CB 1.101 31.317 30.300 -0.139 0.000 1.171 139 R HN 0.273 nan 8.270 nan 0.000 0.450 140 P HA -0.052 nan 4.420 nan 0.000 0.221 140 P C -0.219 177.030 177.300 -0.085 0.000 1.150 140 P CA 0.842 63.895 63.100 -0.079 0.000 0.800 140 P CB 0.387 32.034 31.700 -0.089 0.000 0.787 141 L N 0.675 121.843 121.223 -0.092 0.000 2.289 141 L HA 0.285 4.624 4.340 -0.002 0.000 0.285 141 L C -1.323 175.505 176.870 -0.069 0.000 1.049 141 L CA -2.165 52.625 54.840 -0.083 0.000 0.804 141 L CB 1.207 43.225 42.059 -0.069 0.000 1.195 141 L HN -0.278 nan 8.230 nan 0.000 0.428 142 P HA -0.169 nan 4.420 nan 0.000 0.218 142 P C 1.447 178.727 177.300 -0.034 0.000 1.148 142 P CA 1.056 64.124 63.100 -0.052 0.000 0.822 142 P CB 0.212 31.876 31.700 -0.059 0.000 0.784 143 S N -1.244 114.437 115.700 -0.032 0.000 2.515 143 S HA -0.066 4.403 4.470 -0.002 0.000 0.231 143 S C 0.888 175.559 174.600 0.118 0.000 0.987 143 S CA 0.148 58.368 58.200 0.034 0.000 0.936 143 S CB -0.777 62.381 63.200 -0.069 0.000 0.766 143 S HN -0.029 nan 8.310 nan 0.000 0.528 144 R N 0.288 120.785 120.500 -0.004 0.000 3.875 144 R HA -0.109 4.230 4.340 -0.002 0.000 0.321 144 R C -0.299 175.864 176.300 -0.227 0.000 1.196 144 R CA 0.837 56.862 56.100 -0.124 0.000 0.868 144 R CB -3.233 26.996 30.300 -0.118 0.000 1.333 144 R HN 0.556 nan 8.270 nan 0.000 0.522 145 S N 0.225 115.920 115.700 -0.009 0.000 2.576 145 S HA 0.285 4.754 4.470 -0.002 0.000 0.272 145 S C 0.244 174.716 174.600 -0.213 0.000 1.352 145 S CA 0.008 58.244 58.200 0.059 0.000 1.021 145 S CB 0.327 63.770 63.200 0.406 0.000 0.887 145 S HN 0.179 nan 8.310 nan 0.000 0.542 146 Y N 0.696 120.978 120.300 -0.029 0.000 2.387 146 Y HA 0.604 5.153 4.550 -0.002 0.000 0.330 146 Y C 0.115 175.832 175.900 -0.306 0.000 1.133 146 Y CA -0.762 57.201 58.100 -0.229 0.000 1.152 146 Y CB 0.805 39.150 38.460 -0.193 0.000 1.215 146 Y HN 0.351 nan 8.280 nan 0.000 0.466 147 L N 3.757 124.721 121.223 -0.431 0.000 2.410 147 L HA 0.547 4.886 4.340 -0.002 0.000 0.270 147 L C -1.554 174.954 176.870 -0.603 0.000 0.983 147 L CA -0.578 54.093 54.840 -0.283 0.000 0.822 147 L CB 1.533 43.514 42.059 -0.130 0.000 1.285 147 L HN 0.486 nan 8.230 nan 0.000 0.409 148 F N 0.832 120.866 119.950 0.139 0.000 2.507 148 F HA 0.337 4.863 4.527 -0.002 0.000 0.328 148 F C 0.526 176.389 175.800 0.104 0.000 1.136 148 F CA -0.671 57.280 58.000 -0.082 0.000 0.930 148 F CB 2.107 40.662 39.000 -0.742 0.000 1.166 148 F HN 0.290 nan 8.300 nan 0.000 0.436 149 S N 4.315 120.147 115.700 0.219 0.000 2.531 149 S HA 0.527 4.996 4.470 -0.002 0.000 0.279 149 S C -0.542 174.031 174.600 -0.045 0.000 1.305 149 S CA -0.469 57.673 58.200 -0.095 0.000 1.058 149 S CB 0.013 63.178 63.200 -0.059 0.000 0.899 149 S HN 0.546 nan 8.310 nan 0.000 0.493 150 L N 7.585 128.707 121.223 -0.168 0.000 2.287 150 L HA 0.464 4.803 4.340 -0.002 0.000 0.287 150 L C -1.907 174.901 176.870 -0.102 0.000 1.022 150 L CA -2.139 52.669 54.840 -0.054 0.000 0.814 150 L CB 1.308 43.361 42.059 -0.011 0.000 1.217 150 L HN 0.520 nan 8.230 nan 0.000 0.420 151 P HA 0.050 nan 4.420 nan 0.000 0.271 151 P C -0.519 176.750 177.300 -0.050 0.000 1.216 151 P CA -0.225 62.847 63.100 -0.046 0.000 0.776 151 P CB 1.439 33.133 31.700 -0.010 0.000 0.881 152 V N 4.018 123.899 119.914 -0.054 0.000 2.270 152 V HA 0.139 4.257 4.120 -0.002 0.000 0.263 152 V C 0.504 176.584 176.094 -0.023 0.000 1.066 152 V CA 0.211 62.487 62.300 -0.040 0.000 0.857 152 V CB 0.153 31.948 31.823 -0.046 0.000 1.099 152 V HN 0.716 nan 8.190 nan 0.000 0.476 153 D N 2.234 122.624 120.400 -0.016 0.000 2.602 153 D HA 0.197 4.836 4.640 -0.002 0.000 0.265 153 D C 1.177 177.473 176.300 -0.007 0.000 1.454 153 D CA 0.335 54.329 54.000 -0.009 0.000 0.795 153 D CB 0.296 41.093 40.800 -0.006 0.000 1.140 153 D HN 0.621 nan 8.370 nan 0.000 0.486 154 G N 0.543 109.338 108.800 -0.008 0.000 2.162 154 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.260 154 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.260 154 G C 0.032 174.928 174.900 -0.006 0.000 0.976 154 G CA 0.514 45.611 45.100 -0.006 0.000 0.655 154 G HN 0.505 nan 8.290 nan 0.000 0.533 155 K N 0.903 121.298 120.400 -0.009 0.000 2.316 155 K HA 0.559 4.877 4.320 -0.002 0.000 0.251 155 K C -2.210 174.381 176.600 -0.015 0.000 0.934 155 K CA -2.097 54.183 56.287 -0.011 0.000 0.802 155 K CB 2.649 35.143 32.500 -0.010 0.000 1.171 155 K HN 0.005 nan 8.250 nan 0.000 0.426 159 L N 2.874 123.849 121.223 -0.412 0.000 2.309 159 L HA 0.708 5.047 4.340 -0.002 0.000 0.282 159 L C -1.025 175.521 176.870 -0.540 0.000 1.036 159 L CA -0.953 53.673 54.840 -0.357 0.000 0.806 159 L CB 0.781 42.711 42.059 -0.215 0.000 1.220 159 L HN 0.626 nan 8.230 nan 0.000 0.429 160 Y N 1.588 121.800 120.300 -0.146 0.000 2.391 160 Y HA 0.601 5.150 4.550 -0.002 0.000 0.341 160 Y C -0.341 175.614 175.900 0.092 0.000 0.965 160 Y CA -0.898 57.243 58.100 0.070 0.000 1.067 160 Y CB 2.328 40.926 38.460 0.231 0.000 1.199 160 Y HN 0.144 nan 8.280 nan 0.000 0.450 161 V N 4.307 124.348 119.914 0.211 0.000 2.525 161 V HA 0.532 4.651 4.120 -0.002 0.000 0.299 161 V C -0.281 175.698 176.094 -0.192 0.000 1.034 161 V CA -1.050 61.237 62.300 -0.022 0.000 0.863 161 V CB 1.667 33.437 31.823 -0.089 0.000 0.999 161 V HN 0.795 nan 8.190 nan 0.000 0.423 165 S N -0.240 115.516 115.700 0.093 0.000 2.547 165 S HA 0.550 5.019 4.470 -0.002 0.000 0.270 165 S C -0.429 174.181 174.600 0.017 0.000 1.150 165 S CA -0.685 57.564 58.200 0.081 0.000 0.850 165 S CB 1.591 64.862 63.200 0.118 0.000 1.118 165 S HN 0.738 nan 8.310 nan 0.000 0.461 166 N N 1.410 120.058 118.700 -0.088 0.000 2.398 166 N HA 0.184 4.923 4.740 -0.002 0.000 0.188 166 N C -0.144 175.185 175.510 -0.302 0.000 1.122 166 N CA 0.495 53.426 53.050 -0.197 0.000 0.866 166 N CB 0.018 38.349 38.487 -0.260 0.000 0.970 166 N HN 0.498 nan 8.380 nan 0.000 0.462 167 H N -0.566 118.529 119.070 0.042 0.000 2.630 167 H HA 0.400 4.955 4.556 -0.002 0.000 0.343 167 H C -2.208 173.156 175.328 0.059 0.000 1.232 167 H CA -2.147 53.926 56.048 0.042 0.000 1.294 167 H CB 0.334 30.114 29.762 0.030 0.000 1.746 167 H HN -0.192 nan 8.280 nan 0.000 0.593 168 P HA -0.001 nan 4.420 nan 0.000 0.264 168 P C 0.155 177.554 177.300 0.165 0.000 1.183 168 P CA 0.413 63.607 63.100 0.156 0.000 0.763 168 P CB 0.537 32.306 31.700 0.115 0.000 0.807 172 W N 1.305 122.390 121.300 -0.359 0.000 2.689 172 W HA 0.720 5.379 4.660 -0.001 0.000 0.340 172 W C -1.007 175.157 176.519 -0.592 0.000 1.060 172 W CA -0.396 56.657 57.345 -0.487 0.000 1.218 172 W CB 2.104 31.509 29.460 -0.093 0.000 1.410 172 W HN 0.774 nan 8.180 nan 0.000 0.528 173 F N 0.562 120.477 119.950 -0.059 0.000 2.654 173 F HA 0.673 5.199 4.527 -0.002 0.000 0.308 173 F C -1.087 174.863 175.800 0.250 0.000 1.108 173 F CA -1.010 56.967 58.000 -0.040 0.000 0.957 173 F CB 1.773 40.837 39.000 0.106 0.000 1.309 173 F HN 0.043 nan 8.300 nan 0.000 0.446 174 D N 0.268 121.089 120.400 0.701 0.000 2.694 174 D HA 0.129 4.768 4.640 -0.002 0.000 0.260 174 D C -2.003 174.720 176.300 0.705 0.000 1.250 174 D CA -0.483 53.817 54.000 0.501 0.000 0.763 174 D CB 2.600 43.619 40.800 0.366 0.000 1.311 174 D HN 0.834 nan 8.370 nan 0.000 0.420 175 Q N 1.326 121.511 119.800 0.641 0.000 2.267 175 Q HA 0.590 4.929 4.340 -0.002 0.000 0.255 175 Q C -0.483 175.743 176.000 0.377 0.000 0.923 175 Q CA -0.508 55.617 55.803 0.536 0.000 0.925 175 Q CB 0.857 29.895 28.738 0.500 0.000 1.195 175 Q HN 0.509 nan 8.270 nan 0.000 0.417 176 I N 0.301 121.097 120.570 0.377 0.000 2.689 176 I HA 0.562 4.731 4.170 -0.002 0.000 0.299 176 I C -0.857 175.475 176.117 0.357 0.000 1.059 176 I CA -1.118 60.350 61.300 0.281 0.000 1.055 176 I CB 1.943 40.055 38.000 0.188 0.000 1.243 176 I HN 0.557 nan 8.210 nan 0.000 0.425 177 D N 2.697 123.255 120.400 0.264 0.000 2.539 177 D HA 0.138 4.777 4.640 -0.002 0.000 0.280 177 D C 0.853 177.367 176.300 0.358 0.000 1.208 177 D CA -0.355 53.834 54.000 0.316 0.000 1.088 177 D CB 0.326 41.233 40.800 0.179 0.000 1.149 177 D HN 0.686 nan 8.370 nan 0.000 0.596 178 E N -0.270 120.143 120.200 0.354 0.000 2.118 178 E HA -0.247 4.102 4.350 -0.002 0.000 0.195 178 E C 1.887 178.519 176.600 0.052 0.000 0.992 178 E CA 1.402 57.936 56.400 0.224 0.000 0.804 178 E CB -0.439 29.382 29.700 0.203 0.000 0.741 178 E HN 0.512 nan 8.360 nan 0.000 0.458 179 A N 0.736 123.586 122.820 0.050 0.000 1.908 179 A HA -0.114 4.204 4.320 -0.002 0.000 0.218 179 A C 2.484 180.038 177.584 -0.050 0.000 1.181 179 A CA 2.031 54.066 52.037 -0.004 0.000 0.627 179 A CB -1.128 17.874 19.000 0.004 0.000 0.818 179 A HN 0.425 nan 8.150 nan 0.000 0.445 180 G N -0.488 108.290 108.800 -0.038 0.000 2.404 180 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.215 180 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.215 180 G C 1.539 176.330 174.900 -0.181 0.000 1.174 180 G CA 0.814 45.850 45.100 -0.107 0.000 0.780 180 G HN 0.403 nan 8.290 nan 0.000 0.537 181 L N 1.690 122.802 121.223 -0.186 0.000 2.013 181 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 181 L C 2.968 179.673 176.870 -0.275 0.000 1.073 181 L CA 2.496 57.135 54.840 -0.334 0.000 0.753 181 L CB -0.517 41.171 42.059 -0.618 0.000 0.890 181 L HN 0.278 nan 8.230 nan 0.000 0.432 182 V N -3.067 116.728 119.914 -0.198 0.000 3.141 182 V HA 0.058 4.177 4.120 -0.002 0.000 0.265 182 V C 2.054 178.058 176.094 -0.150 0.000 1.126 182 V CA 1.182 63.387 62.300 -0.158 0.000 1.141 182 V CB -1.137 30.622 31.823 -0.106 0.000 0.743 182 V HN 0.448 nan 8.190 nan 0.000 0.492 183 G N -0.001 108.698 108.800 -0.168 0.000 3.088 183 G HA2 0.320 4.279 3.960 -0.002 0.000 0.217 183 G HA3 0.320 4.279 3.960 -0.002 0.000 0.217 183 G C 0.500 175.273 174.900 -0.212 0.000 1.159 183 G CA -0.403 44.594 45.100 -0.172 0.000 0.760 183 G HN 0.481 nan 8.290 nan 0.000 0.550 184 L N 0.996 122.074 121.223 -0.242 0.000 2.439 184 L HA 0.377 4.716 4.340 -0.002 0.000 0.269 184 L C 0.239 176.985 176.870 -0.207 0.000 1.179 184 L CA -0.118 54.560 54.840 -0.271 0.000 0.828 184 L CB 0.818 42.703 42.059 -0.289 0.000 1.106 184 L HN 0.055 nan 8.230 nan 0.000 0.467 185 E N 0.000 120.077 120.200 -0.206 0.000 2.725 185 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 185 E CA 0.000 56.303 56.400 -0.162 0.000 0.976 185 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440