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 3ee8_1_B DATA FIRST_RESID 85 DATA SEQUENCE PASRYITDMT IEELSRDWFM LMPKQKVEGP LCIRIDQAIM DKNIMLKANF DATA SEQUENCE SVIFDRLETL ILLRAFTEEG AIVGEISPLP SFPGHTIEDV KNAIGVLIGG DATA SEQUENCE LEWNDNTVRV SKTLQRFAWG S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 85 P HA 0.000 nan 4.420 nan 0.000 0.216 85 P C 0.000 177.270 177.300 -0.051 0.000 1.155 85 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 85 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 86 A N -0.642 122.166 122.820 -0.020 0.000 2.348 86 A HA 0.301 4.619 4.320 -0.004 0.000 0.224 86 A C 1.430 179.036 177.584 0.037 0.000 1.227 86 A CA 1.362 53.426 52.037 0.045 0.000 0.885 86 A CB -0.276 18.740 19.000 0.027 0.000 0.933 86 A HN 0.344 nan 8.150 nan 0.000 0.506 87 S N 0.160 115.858 115.700 -0.004 0.000 2.356 87 S HA 0.005 4.473 4.470 -0.004 0.000 0.219 87 S C 1.446 176.012 174.600 -0.057 0.000 1.036 87 S CA 0.259 58.443 58.200 -0.027 0.000 0.965 87 S CB -0.225 62.956 63.200 -0.032 0.000 0.864 87 S HN 0.555 nan 8.310 nan 0.000 0.471 88 R N 0.804 121.267 120.500 -0.061 0.000 3.457 88 R HA 0.086 4.424 4.340 -0.004 0.000 0.218 88 R C -1.072 175.203 176.300 -0.041 0.000 1.833 88 R CA 0.223 56.264 56.100 -0.098 0.000 1.554 88 R CB -0.497 29.742 30.300 -0.102 0.000 1.143 88 R HN 0.368 nan 8.270 nan 0.000 0.557 89 Y N -0.120 120.038 120.300 -0.238 0.000 2.323 89 Y HA 0.262 4.810 4.550 -0.004 0.000 0.322 89 Y C -1.443 174.265 175.900 -0.319 0.000 1.133 89 Y CA -1.613 56.329 58.100 -0.262 0.000 1.093 89 Y CB 0.798 39.159 38.460 -0.165 0.000 1.203 89 Y HN -0.123 nan 8.280 nan 0.000 0.427 90 I N 5.152 125.135 120.570 -0.979 0.000 2.331 90 I HA 0.395 4.563 4.170 -0.004 0.000 0.292 90 I C -0.050 175.484 176.117 -0.970 0.000 0.998 90 I CA -0.318 60.409 61.300 -0.955 0.000 1.267 90 I CB 1.789 39.060 38.000 -1.215 0.000 1.386 90 I HN 0.674 nan 8.210 nan 0.000 0.476 91 T N 0.777 114.962 114.554 -0.615 0.000 3.155 91 T HA 0.334 4.681 4.350 -0.004 0.000 0.384 91 T C 0.394 174.981 174.700 -0.188 0.000 1.351 91 T CA -0.740 61.122 62.100 -0.397 0.000 1.198 91 T CB 0.473 69.145 68.868 -0.327 0.000 1.106 91 T HN 0.363 nan 8.240 nan 0.000 0.564 92 D N 2.224 122.562 120.400 -0.103 0.000 2.178 92 D HA 0.051 4.689 4.640 -0.004 0.000 0.202 92 D C 0.702 176.980 176.300 -0.037 0.000 0.974 92 D CA 1.196 55.179 54.000 -0.027 0.000 0.841 92 D CB 0.109 40.944 40.800 0.059 0.000 0.953 92 D HN 0.546 nan 8.370 nan 0.000 0.478 93 M N 0.131 119.720 119.600 -0.018 0.000 2.423 93 M HA 0.202 4.680 4.480 -0.004 0.000 0.335 93 M C 0.333 176.621 176.300 -0.020 0.000 1.177 93 M CA -0.523 54.773 55.300 -0.007 0.000 1.038 93 M CB 2.165 34.813 32.600 0.080 0.000 1.641 93 M HN -0.171 nan 8.290 nan 0.000 0.455 94 T N -1.367 113.170 114.554 -0.028 0.000 2.882 94 T HA 0.378 4.726 4.350 -0.004 0.000 0.287 94 T C 1.130 175.839 174.700 0.015 0.000 1.014 94 T CA -0.701 61.389 62.100 -0.016 0.000 1.049 94 T CB 0.829 69.678 68.868 -0.031 0.000 1.001 94 T HN 0.571 nan 8.240 nan 0.000 0.525 95 I N 0.691 121.274 120.570 0.021 0.000 2.236 95 I HA -0.197 3.971 4.170 -0.004 0.000 0.249 95 I C 2.876 179.016 176.117 0.038 0.000 1.102 95 I CA 1.760 63.081 61.300 0.035 0.000 1.365 95 I CB -0.301 37.718 38.000 0.031 0.000 1.051 95 I HN 0.828 nan 8.210 nan 0.000 0.420 96 E N 1.034 121.252 120.200 0.030 0.000 2.107 96 E HA -0.211 4.137 4.350 -0.004 0.000 0.191 96 E C 1.923 178.557 176.600 0.056 0.000 0.982 96 E CA 1.336 57.759 56.400 0.039 0.000 0.809 96 E CB 0.034 29.750 29.700 0.028 0.000 0.756 96 E HN 0.560 nan 8.360 nan 0.000 0.459 97 E N 0.337 120.570 120.200 0.055 0.000 2.072 97 E HA -0.157 4.191 4.350 -0.004 0.000 0.191 97 E C 2.162 178.836 176.600 0.123 0.000 0.985 97 E CA 0.748 57.216 56.400 0.112 0.000 0.801 97 E CB -0.112 29.644 29.700 0.094 0.000 0.750 97 E HN 0.107 nan 8.360 nan 0.000 0.452 98 L N 0.745 122.020 121.223 0.088 0.000 2.127 98 L HA -0.157 4.181 4.340 -0.004 0.000 0.211 98 L C 1.841 178.748 176.870 0.062 0.000 1.089 98 L CA 1.963 56.847 54.840 0.074 0.000 0.757 98 L CB -0.090 42.010 42.059 0.069 0.000 0.899 98 L HN 0.065 nan 8.230 nan 0.000 0.434 99 S N -2.718 113.021 115.700 0.065 0.000 2.666 99 S HA 0.190 4.658 4.470 -0.004 0.000 0.239 99 S C 0.909 175.553 174.600 0.073 0.000 1.031 99 S CA -0.597 57.642 58.200 0.065 0.000 1.015 99 S CB -0.239 62.995 63.200 0.057 0.000 0.981 99 S HN 0.305 nan 8.310 nan 0.000 0.547 100 R N 2.783 123.332 120.500 0.082 0.000 2.488 100 R HA -0.008 4.330 4.340 -0.004 0.000 0.317 100 R C -1.054 175.314 176.300 0.113 0.000 0.941 100 R CA 0.164 56.323 56.100 0.098 0.000 1.076 100 R CB -0.048 30.319 30.300 0.113 0.000 0.917 100 R HN 0.254 nan 8.270 nan 0.000 0.407 101 D N 5.215 125.665 120.400 0.082 0.000 2.525 101 D HA -0.069 4.569 4.640 -0.004 0.000 0.235 101 D C -0.047 176.234 176.300 -0.033 0.000 1.137 101 D CA 0.929 54.906 54.000 -0.039 0.000 0.868 101 D CB 0.341 41.172 40.800 0.053 0.000 1.180 101 D HN 0.471 nan 8.370 nan 0.000 0.465 102 W N 1.666 122.597 121.300 -0.614 0.000 3.083 102 W HA 0.620 5.278 4.660 -0.003 0.000 0.333 102 W C -2.158 173.831 176.519 -0.883 0.000 1.217 102 W CA -1.330 55.733 57.345 -0.470 0.000 1.170 102 W CB 0.196 29.520 29.460 -0.228 0.000 1.437 102 W HN 0.122 nan 8.180 nan 0.000 0.557 103 F N 2.356 122.195 119.950 -0.184 0.000 2.573 103 F HA 0.420 4.945 4.527 -0.003 0.000 0.316 103 F C 0.290 175.937 175.800 -0.255 0.000 1.148 103 F CA -1.164 56.612 58.000 -0.373 0.000 0.940 103 F CB 2.189 41.081 39.000 -0.179 0.000 1.214 103 F HN -0.009 nan 8.300 nan 0.000 0.448 104 M N 4.464 123.909 119.600 -0.260 0.000 2.184 104 M HA 0.223 4.701 4.480 -0.004 0.000 0.351 104 M C 0.900 177.201 176.300 0.002 0.000 1.395 104 M CA -0.102 55.145 55.300 -0.087 0.000 1.117 104 M CB 0.770 33.278 32.600 -0.153 0.000 1.708 104 M HN 0.716 nan 8.290 nan 0.000 0.468 105 L N 2.728 123.980 121.223 0.048 0.000 2.191 105 L HA -0.021 4.317 4.340 -0.004 0.000 0.212 105 L C 1.171 178.051 176.870 0.016 0.000 1.103 105 L CA 1.176 56.037 54.840 0.035 0.000 0.769 105 L CB -0.254 41.834 42.059 0.047 0.000 0.908 105 L HN 0.716 nan 8.230 nan 0.000 0.438 106 M N 0.753 120.363 119.600 0.018 0.000 1.962 106 M HA 0.347 4.824 4.480 -0.004 0.000 0.227 106 M C -2.698 173.602 176.300 0.001 0.000 0.890 106 M CA -1.785 53.520 55.300 0.008 0.000 0.843 106 M CB 1.712 34.323 32.600 0.019 0.000 1.894 106 M HN -0.291 nan 8.290 nan 0.000 0.359 107 P HA 0.267 nan 4.420 nan 0.000 0.275 107 P C -1.368 175.918 177.300 -0.023 0.000 1.227 107 P CA -0.116 62.964 63.100 -0.034 0.000 0.781 107 P CB 0.841 32.502 31.700 -0.066 0.000 0.906 108 K N 2.505 122.896 120.400 -0.014 0.000 2.565 108 K HA 0.279 4.597 4.320 -0.004 0.000 0.249 108 K C -0.249 176.347 176.600 -0.006 0.000 0.958 108 K CA -0.424 55.853 56.287 -0.017 0.000 0.806 108 K CB 2.732 35.218 32.500 -0.023 0.000 1.194 108 K HN 0.609 nan 8.250 nan 0.000 0.434 109 Q N 0.794 120.587 119.800 -0.012 0.000 2.451 109 Q HA 0.698 5.036 4.340 -0.004 0.000 0.281 109 Q C -1.248 174.749 176.000 -0.005 0.000 1.099 109 Q CA -1.180 54.623 55.803 -0.001 0.000 0.806 109 Q CB 2.931 31.671 28.738 0.004 0.000 1.419 109 Q HN 0.259 nan 8.270 nan 0.000 0.427 110 K N 0.998 121.398 120.400 0.000 0.000 2.615 110 K HA 0.361 4.679 4.320 -0.004 0.000 0.249 110 K C -1.863 174.740 176.600 0.005 0.000 0.977 110 K CA -0.536 55.749 56.287 -0.003 0.000 0.833 110 K CB 2.175 34.667 32.500 -0.014 0.000 1.208 110 K HN 0.553 nan 8.250 nan 0.000 0.443 111 V N 3.656 123.580 119.914 0.017 0.000 2.521 111 V HA 0.163 4.281 4.120 -0.004 0.000 0.286 111 V C -0.098 176.000 176.094 0.006 0.000 1.034 111 V CA 0.161 62.478 62.300 0.027 0.000 1.045 111 V CB 1.024 32.886 31.823 0.065 0.000 0.974 111 V HN 0.812 nan 8.190 nan 0.000 0.480 112 E N 4.321 124.511 120.200 -0.016 0.000 2.795 112 E HA 0.531 4.878 4.350 -0.004 0.000 0.226 112 E C 0.371 176.926 176.600 -0.076 0.000 1.088 112 E CA 0.666 57.045 56.400 -0.037 0.000 0.812 112 E CB 0.473 30.151 29.700 -0.037 0.000 1.328 112 E HN 0.920 nan 8.360 nan 0.000 0.410 113 G N 4.370 113.109 108.800 -0.101 0.000 2.514 113 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.265 113 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.265 113 G C -1.676 172.985 174.900 -0.399 0.000 1.150 113 G CA -0.096 44.862 45.100 -0.236 0.000 0.959 113 G HN 0.479 nan 8.290 nan 0.000 0.556 114 P HA 0.322 nan 4.420 nan 0.000 0.257 114 P C 0.328 177.608 177.300 -0.033 0.000 1.281 114 P CA 0.481 63.348 63.100 -0.388 0.000 0.826 114 P CB -0.043 31.488 31.700 -0.280 0.000 1.237 115 L N -0.567 120.616 121.223 -0.066 0.000 2.341 115 L HA 0.533 4.871 4.340 -0.004 0.000 0.267 115 L C -0.035 176.830 176.870 -0.008 0.000 1.009 115 L CA -1.136 53.679 54.840 -0.041 0.000 0.819 115 L CB 2.284 44.266 42.059 -0.129 0.000 1.323 115 L HN -0.159 nan 8.230 nan 0.000 0.425 116 C N 3.601 122.908 119.300 0.011 0.000 2.382 116 C HA 0.702 5.160 4.460 -0.004 0.000 0.327 116 C C -0.240 174.753 174.990 0.005 0.000 1.250 116 C CA -0.486 58.546 59.018 0.023 0.000 1.707 116 C CB 0.007 27.776 27.740 0.047 0.000 2.272 116 C HN 0.654 nan 8.230 nan 0.000 0.506 117 I N 5.885 126.457 120.570 0.004 0.000 2.406 117 I HA 0.527 4.695 4.170 -0.004 0.000 0.290 117 I C -0.058 176.075 176.117 0.028 0.000 0.999 117 I CA -0.415 60.884 61.300 -0.003 0.000 1.124 117 I CB 1.258 39.244 38.000 -0.024 0.000 1.289 117 I HN 0.613 nan 8.210 nan 0.000 0.441 118 R N 6.419 126.959 120.500 0.068 0.000 2.637 118 R HA 0.797 5.134 4.340 -0.004 0.000 0.291 118 R C -1.128 175.262 176.300 0.151 0.000 0.963 118 R CA -0.745 55.430 56.100 0.126 0.000 0.901 118 R CB 2.686 33.133 30.300 0.246 0.000 1.160 118 R HN 0.533 nan 8.270 nan 0.000 0.457 119 I N 1.087 121.735 120.570 0.129 0.000 2.569 119 I HA 0.124 4.291 4.170 -0.004 0.000 0.290 119 I C -0.970 175.228 176.117 0.136 0.000 1.088 119 I CA -0.908 60.465 61.300 0.122 0.000 1.047 119 I CB 2.402 40.430 38.000 0.048 0.000 1.237 119 I HN 0.495 nan 8.210 nan 0.000 0.421 120 D N 5.483 125.999 120.400 0.192 0.000 2.338 120 D HA 0.025 4.662 4.640 -0.004 0.000 0.255 120 D C 0.711 177.063 176.300 0.086 0.000 1.237 120 D CA 0.452 54.533 54.000 0.136 0.000 0.883 120 D CB 1.243 42.158 40.800 0.191 0.000 1.087 120 D HN 0.493 nan 8.370 nan 0.000 0.485 121 Q N 2.745 122.578 119.800 0.055 0.000 2.436 121 Q HA -0.062 4.276 4.340 -0.004 0.000 0.209 121 Q C 1.271 177.306 176.000 0.059 0.000 0.965 121 Q CA 0.480 56.310 55.803 0.046 0.000 0.910 121 Q CB 0.232 28.980 28.738 0.016 0.000 0.980 121 Q HN 0.623 nan 8.270 nan 0.000 0.491 122 A N -0.006 122.850 122.820 0.060 0.000 2.169 122 A HA 0.047 4.365 4.320 -0.004 0.000 0.212 122 A C 0.622 178.244 177.584 0.064 0.000 1.153 122 A CA 0.099 52.172 52.037 0.059 0.000 0.756 122 A CB 0.161 19.193 19.000 0.053 0.000 0.813 122 A HN 0.178 nan 8.150 nan 0.000 0.471 123 I N 0.659 121.271 120.570 0.070 0.000 2.395 123 I HA 0.384 4.552 4.170 -0.004 0.000 0.289 123 I C 0.168 176.322 176.117 0.062 0.000 1.023 123 I CA 0.617 61.956 61.300 0.064 0.000 1.350 123 I CB 0.993 39.031 38.000 0.063 0.000 1.409 123 I HN 0.251 nan 8.210 nan 0.000 0.507 124 M N 4.163 123.794 119.600 0.052 0.000 2.520 124 M HA 0.330 4.808 4.480 -0.004 0.000 0.283 124 M C -0.718 175.603 176.300 0.035 0.000 1.237 124 M CA -0.844 54.485 55.300 0.049 0.000 0.885 124 M CB 2.175 34.805 32.600 0.050 0.000 1.727 124 M HN 0.460 nan 8.290 nan 0.000 0.468 125 D N 1.311 121.727 120.400 0.027 0.000 2.708 125 D HA -0.132 4.505 4.640 -0.004 0.000 0.236 125 D C -0.718 175.593 176.300 0.019 0.000 1.146 125 D CA 1.263 55.274 54.000 0.018 0.000 0.662 125 D CB -0.632 40.177 40.800 0.014 0.000 1.059 125 D HN 0.477 nan 8.370 nan 0.000 0.428 126 K N 0.501 120.914 120.400 0.022 0.000 2.385 126 K HA 0.364 4.682 4.320 -0.004 0.000 0.248 126 K C 0.219 176.830 176.600 0.018 0.000 0.955 126 K CA -0.802 55.498 56.287 0.022 0.000 0.816 126 K CB 1.747 34.263 32.500 0.027 0.000 1.250 126 K HN -0.067 nan 8.250 nan 0.000 0.434 127 N N 2.169 120.880 118.700 0.018 0.000 2.518 127 N HA 0.414 5.152 4.740 -0.004 0.000 0.283 127 N C -0.352 175.170 175.510 0.019 0.000 1.119 127 N CA -0.127 52.933 53.050 0.017 0.000 0.983 127 N CB 1.353 39.849 38.487 0.016 0.000 1.139 127 N HN 0.390 nan 8.380 nan 0.000 0.465 128 I N 1.438 122.016 120.570 0.014 0.000 2.619 128 I HA 0.280 4.448 4.170 -0.004 0.000 0.292 128 I C -0.749 175.374 176.117 0.010 0.000 1.100 128 I CA -0.762 60.544 61.300 0.010 0.000 1.043 128 I CB 2.233 40.224 38.000 -0.015 0.000 1.239 128 I HN 0.270 nan 8.210 nan 0.000 0.420 129 M N 6.948 126.570 119.600 0.036 0.000 2.364 129 M HA 0.516 4.994 4.480 -0.004 0.000 0.334 129 M C -1.681 174.643 176.300 0.041 0.000 1.107 129 M CA -0.192 55.133 55.300 0.041 0.000 0.988 129 M CB 1.526 34.167 32.600 0.069 0.000 1.673 129 M HN 0.372 nan 8.290 nan 0.000 0.441 130 L N 5.441 126.655 121.223 -0.015 0.000 2.257 130 L HA 0.466 4.803 4.340 -0.004 0.000 0.290 130 L C -0.381 176.498 176.870 0.015 0.000 1.044 130 L CA -0.449 54.359 54.840 -0.053 0.000 0.810 130 L CB 0.634 42.600 42.059 -0.154 0.000 1.193 130 L HN 0.695 nan 8.230 nan 0.000 0.425 131 K N 2.796 123.251 120.400 0.092 0.000 2.207 131 K HA 0.827 5.145 4.320 -0.004 0.000 0.255 131 K C -0.708 175.956 176.600 0.107 0.000 0.941 131 K CA -0.485 55.881 56.287 0.131 0.000 0.825 131 K CB 2.543 35.173 32.500 0.216 0.000 1.119 131 K HN 0.649 nan 8.250 nan 0.000 0.430 132 A N 2.532 125.443 122.820 0.150 0.000 2.454 132 A HA 0.636 4.954 4.320 -0.004 0.000 0.302 132 A C -1.360 176.420 177.584 0.326 0.000 1.079 132 A CA -0.896 51.262 52.037 0.202 0.000 0.731 132 A CB 1.171 20.244 19.000 0.121 0.000 1.299 132 A HN 0.710 nan 8.150 nan 0.000 0.413 133 N N 0.407 119.281 118.700 0.290 0.000 2.399 133 N HA 0.795 5.533 4.740 -0.004 0.000 0.284 133 N C -1.271 174.392 175.510 0.255 0.000 1.025 133 N CA -0.088 53.025 53.050 0.104 0.000 0.885 133 N CB 1.361 39.858 38.487 0.017 0.000 1.339 133 N HN 0.635 nan 8.380 nan 0.000 0.487 134 F N -1.251 118.661 119.950 -0.062 0.000 2.725 134 F HA 0.585 5.109 4.527 -0.004 0.000 0.309 134 F C -0.433 175.420 175.800 0.089 0.000 1.132 134 F CA -1.330 56.712 58.000 0.070 0.000 0.957 134 F CB 0.525 39.552 39.000 0.046 0.000 1.286 134 F HN 0.247 nan 8.300 nan 0.000 0.440 135 S N 1.201 117.070 115.700 0.283 0.000 2.610 135 S HA 0.744 5.212 4.470 -0.004 0.000 0.273 135 S C -1.023 173.641 174.600 0.107 0.000 1.274 135 S CA -0.639 57.655 58.200 0.157 0.000 1.023 135 S CB 1.787 65.069 63.200 0.135 0.000 0.962 135 S HN 1.296 nan 8.310 nan 0.000 0.523 136 V N 3.629 123.502 119.914 -0.067 0.000 2.524 136 V HA 0.627 4.745 4.120 -0.004 0.000 0.297 136 V C -1.040 174.964 176.094 -0.151 0.000 1.035 136 V CA -0.726 61.492 62.300 -0.136 0.000 0.867 136 V CB 1.105 32.596 31.823 -0.555 0.000 1.004 136 V HN 1.003 nan 8.190 nan 0.000 0.426 137 I N 5.923 126.446 120.570 -0.078 0.000 2.646 137 I HA 0.544 4.712 4.170 -0.004 0.000 0.299 137 I C -0.073 176.018 176.117 -0.044 0.000 1.036 137 I CA -0.603 60.585 61.300 -0.186 0.000 1.074 137 I CB 1.610 39.448 38.000 -0.270 0.000 1.258 137 I HN 0.815 nan 8.210 nan 0.000 0.430 138 F N 4.992 124.961 119.950 0.032 0.000 3.090 138 F HA -0.268 4.257 4.527 -0.002 0.000 0.282 138 F C 0.820 176.672 175.800 0.086 0.000 0.923 138 F CA 1.036 59.067 58.000 0.052 0.000 0.977 138 F CB -1.519 37.508 39.000 0.046 0.000 0.954 138 F HN 0.741 nan 8.300 nan 0.000 0.695 139 D N -0.715 119.811 120.400 0.211 0.000 3.068 139 D HA -0.209 4.429 4.640 -0.004 0.000 0.218 139 D C -0.121 176.421 176.300 0.403 0.000 1.145 139 D CA 1.188 55.367 54.000 0.299 0.000 0.896 139 D CB -0.081 40.884 40.800 0.275 0.000 1.105 139 D HN 0.419 nan 8.370 nan 0.000 0.423 140 R N -0.247 120.423 120.500 0.282 0.000 2.739 140 R HA 0.469 4.807 4.340 -0.004 0.000 0.271 140 R C -0.377 176.056 176.300 0.222 0.000 1.010 140 R CA -1.029 55.257 56.100 0.310 0.000 0.897 140 R CB 0.468 30.905 30.300 0.229 0.000 1.236 140 R HN 0.188 nan 8.270 nan 0.000 0.466 141 L N 1.455 122.833 121.223 0.258 0.000 2.543 141 L HA -0.052 4.286 4.340 -0.004 0.000 0.285 141 L C 1.209 178.187 176.870 0.180 0.000 1.236 141 L CA 0.801 55.777 54.840 0.227 0.000 0.871 141 L CB 0.508 42.588 42.059 0.035 0.000 1.121 141 L HN 0.810 nan 8.230 nan 0.000 0.501 142 E N 1.749 122.064 120.200 0.192 0.000 2.290 142 E HA 0.103 4.451 4.350 -0.004 0.000 0.195 142 E C -0.347 176.357 176.600 0.173 0.000 0.938 142 E CA 0.619 57.109 56.400 0.149 0.000 1.018 142 E CB 0.615 30.375 29.700 0.099 0.000 1.042 142 E HN 0.807 nan 8.360 nan 0.000 0.483 143 T N -0.067 114.611 114.554 0.207 0.000 2.900 143 T HA 0.523 4.870 4.350 -0.004 0.000 0.295 143 T C -0.756 174.157 174.700 0.354 0.000 1.044 143 T CA -0.899 61.365 62.100 0.273 0.000 0.995 143 T CB 1.937 70.874 68.868 0.114 0.000 1.072 143 T HN 0.138 nan 8.240 nan 0.000 0.473 144 L N 3.050 124.536 121.223 0.438 0.000 2.275 144 L HA 0.543 4.881 4.340 -0.004 0.000 0.288 144 L C 0.394 177.421 176.870 0.262 0.000 1.046 144 L CA -0.551 54.453 54.840 0.273 0.000 0.805 144 L CB 0.303 42.389 42.059 0.044 0.000 1.193 144 L HN 0.777 nan 8.230 nan 0.000 0.426 145 I N 4.715 125.431 120.570 0.244 0.000 2.235 145 I HA 0.121 4.289 4.170 -0.004 0.000 0.241 145 I C 0.093 176.291 176.117 0.135 0.000 1.085 145 I CA 1.017 62.432 61.300 0.191 0.000 1.378 145 I CB -0.128 37.996 38.000 0.207 0.000 1.076 145 I HN 0.583 nan 8.210 nan 0.000 0.415 146 L N -0.781 120.511 121.223 0.116 0.000 2.643 146 L HA 0.516 4.853 4.340 -0.004 0.000 0.256 146 L C -1.779 175.112 176.870 0.035 0.000 0.931 146 L CA -0.374 54.499 54.840 0.056 0.000 0.895 146 L CB 1.716 43.805 42.059 0.050 0.000 1.430 146 L HN -0.024 nan 8.230 nan 0.000 0.419 147 L N 3.750 124.954 121.223 -0.032 0.000 2.365 147 L HA 0.785 5.123 4.340 -0.004 0.000 0.273 147 L C -1.136 175.640 176.870 -0.156 0.000 1.000 147 L CA -0.317 54.481 54.840 -0.069 0.000 0.819 147 L CB 1.582 43.573 42.059 -0.114 0.000 1.284 147 L HN 0.748 nan 8.230 nan 0.000 0.418 148 R N 3.177 123.553 120.500 -0.206 0.000 2.795 148 R HA 0.780 5.118 4.340 -0.004 0.000 0.275 148 R C -1.318 174.649 176.300 -0.554 0.000 0.981 148 R CA -0.857 54.955 56.100 -0.481 0.000 0.917 148 R CB 2.197 32.090 30.300 -0.678 0.000 1.202 148 R HN 0.725 nan 8.270 nan 0.000 0.469 149 A N 2.737 125.141 122.820 -0.695 0.000 2.258 149 A HA 0.625 4.943 4.320 -0.004 0.000 0.316 149 A C -1.114 176.093 177.584 -0.628 0.000 1.279 149 A CA -0.355 51.396 52.037 -0.476 0.000 0.876 149 A CB 0.134 18.937 19.000 -0.328 0.000 1.170 149 A HN 0.540 nan 8.150 nan 0.000 0.520 150 F N 1.740 121.605 119.950 -0.142 0.000 2.458 150 F HA 0.441 4.966 4.527 -0.004 0.000 0.336 150 F C 1.346 177.104 175.800 -0.070 0.000 1.114 150 F CA -0.231 57.702 58.000 -0.111 0.000 0.987 150 F CB 2.241 41.185 39.000 -0.093 0.000 1.130 150 F HN 0.671 nan 8.300 nan 0.000 0.458 151 T N -1.265 113.356 114.554 0.112 0.000 2.766 151 T HA 0.135 4.483 4.350 -0.004 0.000 0.295 151 T C 1.048 175.800 174.700 0.087 0.000 1.024 151 T CA -0.490 61.656 62.100 0.076 0.000 1.018 151 T CB 0.877 69.780 68.868 0.058 0.000 1.002 151 T HN 0.745 nan 8.240 nan 0.000 0.532 152 E N 0.328 120.559 120.200 0.053 0.000 2.118 152 E HA -0.161 4.186 4.350 -0.004 0.000 0.195 152 E C 1.943 178.562 176.600 0.030 0.000 0.992 152 E CA 1.335 57.755 56.400 0.035 0.000 0.804 152 E CB -0.075 29.639 29.700 0.023 0.000 0.741 152 E HN 0.700 nan 8.360 nan 0.000 0.458 153 E N -0.820 119.405 120.200 0.041 0.000 2.409 153 E HA -0.038 4.310 4.350 -0.004 0.000 0.198 153 E C 1.070 177.699 176.600 0.048 0.000 1.024 153 E CA 0.807 57.230 56.400 0.039 0.000 0.861 153 E CB 0.125 29.852 29.700 0.045 0.000 0.788 153 E HN 0.391 nan 8.360 nan 0.000 0.521 154 G N -0.770 108.077 108.800 0.078 0.000 2.134 154 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.209 154 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.209 154 G C 0.315 175.353 174.900 0.230 0.000 0.993 154 G CA -0.076 45.087 45.100 0.105 0.000 0.669 154 G HN 0.520 nan 8.290 nan 0.000 0.519 155 A N -0.141 122.787 122.820 0.181 0.000 2.371 155 A HA 0.737 5.055 4.320 -0.004 0.000 0.257 155 A C 0.509 178.134 177.584 0.069 0.000 1.089 155 A CA -0.162 51.962 52.037 0.145 0.000 0.794 155 A CB 0.390 19.453 19.000 0.104 0.000 1.029 155 A HN 0.774 nan 8.150 nan 0.000 0.488 156 I N 2.585 123.108 120.570 -0.079 0.000 2.352 156 I HA 0.206 4.374 4.170 -0.004 0.000 0.290 156 I C 0.958 176.797 176.117 -0.464 0.000 1.036 156 I CA -0.076 60.881 61.300 -0.571 0.000 1.336 156 I CB 1.465 38.981 38.000 -0.807 0.000 1.407 156 I HN 0.546 nan 8.210 nan 0.000 0.497 157 V N 2.383 121.993 119.914 -0.505 0.000 3.477 157 V HA 0.654 4.772 4.120 -0.004 0.000 0.297 157 V C 0.512 176.473 176.094 -0.221 0.000 1.433 157 V CA 0.133 62.322 62.300 -0.186 0.000 1.052 157 V CB 0.049 31.843 31.823 -0.049 0.000 0.895 157 V HN 0.790 nan 8.190 nan 0.000 0.438 158 G N -0.285 108.139 108.800 -0.627 0.000 2.579 158 G HA2 0.595 4.553 3.960 -0.004 0.000 0.292 158 G HA3 0.595 4.553 3.960 -0.004 0.000 0.292 158 G C -2.011 172.597 174.900 -0.486 0.000 1.484 158 G CA -0.312 44.575 45.100 -0.355 0.000 0.813 158 G HN 0.284 nan 8.290 nan 0.000 0.515 159 E N 0.005 120.080 120.200 -0.209 0.000 2.335 159 E HA 0.514 4.862 4.350 -0.004 0.000 0.280 159 E C -1.460 175.094 176.600 -0.077 0.000 0.918 159 E CA -0.735 55.559 56.400 -0.176 0.000 0.765 159 E CB 2.195 31.856 29.700 -0.064 0.000 1.218 159 E HN 0.410 nan 8.360 nan 0.000 0.425 160 I N 3.702 124.212 120.570 -0.101 0.000 2.390 160 I HA 0.272 4.440 4.170 -0.004 0.000 0.283 160 I C -0.483 175.603 176.117 -0.051 0.000 1.016 160 I CA -0.487 60.766 61.300 -0.079 0.000 1.151 160 I CB 1.523 39.450 38.000 -0.122 0.000 1.293 160 I HN 0.412 nan 8.210 nan 0.000 0.458 161 S N 6.133 121.825 115.700 -0.012 0.000 2.536 161 S HA 0.732 5.200 4.470 -0.004 0.000 0.298 161 S C -2.906 171.715 174.600 0.034 0.000 1.083 161 S CA -1.831 56.381 58.200 0.021 0.000 0.995 161 S CB 2.068 65.297 63.200 0.049 0.000 1.058 161 S HN 0.155 nan 8.310 nan 0.000 0.488 162 P HA 0.370 nan 4.420 nan 0.000 0.279 162 P C -0.881 176.504 177.300 0.142 0.000 1.239 162 P CA -0.570 62.613 63.100 0.138 0.000 0.789 162 P CB 0.323 32.181 31.700 0.264 0.000 0.933 163 L N 5.302 126.631 121.223 0.177 0.000 2.397 163 L HA 0.244 4.582 4.340 -0.004 0.000 0.271 163 L C -0.877 176.091 176.870 0.163 0.000 1.148 163 L CA -1.284 53.663 54.840 0.178 0.000 0.825 163 L CB 0.329 42.550 42.059 0.270 0.000 1.117 163 L HN 0.368 nan 8.230 nan 0.000 0.456 164 P HA -0.081 nan 4.420 nan 0.000 0.215 164 P C 1.408 178.737 177.300 0.048 0.000 1.157 164 P CA 1.051 64.192 63.100 0.069 0.000 0.856 164 P CB 0.109 31.833 31.700 0.041 0.000 0.786 165 S N 0.308 116.012 115.700 0.006 0.000 2.389 165 S HA -0.204 4.264 4.470 -0.004 0.000 0.229 165 S C 0.882 175.415 174.600 -0.112 0.000 1.048 165 S CA 0.967 59.108 58.200 -0.098 0.000 1.117 165 S CB -1.875 61.208 63.200 -0.194 0.000 1.020 165 S HN -0.018 nan 8.310 nan 0.000 0.430 166 F N 3.714 123.681 119.950 0.028 0.000 2.518 166 F HA 0.265 4.790 4.527 -0.003 0.000 0.359 166 F C -0.810 175.004 175.800 0.022 0.000 1.118 166 F CA -1.975 56.043 58.000 0.030 0.000 1.287 166 F CB 0.030 39.059 39.000 0.048 0.000 1.132 166 F HN 0.056 nan 8.300 nan 0.000 0.587 167 P HA 0.147 nan 4.420 nan 0.000 0.211 167 P C 0.367 177.686 177.300 0.033 0.000 1.188 167 P CA 0.924 64.082 63.100 0.097 0.000 0.904 167 P CB 0.193 31.935 31.700 0.071 0.000 0.765 168 G N -1.607 107.190 108.800 -0.005 0.000 3.140 168 G HA2 0.692 4.650 3.960 -0.004 0.000 0.271 168 G HA3 0.692 4.650 3.960 -0.004 0.000 0.271 168 G C -1.181 173.633 174.900 -0.144 0.000 1.370 168 G CA -0.558 44.424 45.100 -0.196 0.000 1.014 168 G HN 0.511 nan 8.290 nan 0.000 0.541 169 H N -2.856 116.226 119.070 0.019 0.000 2.902 169 H HA 0.653 5.207 4.556 -0.004 0.000 0.297 169 H C -1.000 174.333 175.328 0.009 0.000 1.406 169 H CA -0.371 55.671 56.048 -0.011 0.000 1.134 169 H CB 0.982 30.729 29.762 -0.024 0.000 1.833 169 H HN 0.806 nan 8.280 nan 0.000 0.527 170 T N -2.028 112.664 114.554 0.231 0.000 2.927 170 T HA 0.341 4.689 4.350 -0.004 0.000 0.286 170 T C 1.188 175.975 174.700 0.145 0.000 1.040 170 T CA -0.740 61.456 62.100 0.161 0.000 1.010 170 T CB 1.725 70.644 68.868 0.086 0.000 1.177 170 T HN 0.680 nan 8.240 nan 0.000 0.546 171 I N 0.387 121.024 120.570 0.113 0.000 2.530 171 I HA -0.188 3.980 4.170 -0.004 0.000 0.257 171 I C 1.849 178.000 176.117 0.056 0.000 1.179 171 I CA 1.678 63.026 61.300 0.079 0.000 1.440 171 I CB -0.075 37.977 38.000 0.088 0.000 1.087 171 I HN 0.706 nan 8.210 nan 0.000 0.440 172 E N 0.574 120.805 120.200 0.052 0.000 2.086 172 E HA -0.164 4.184 4.350 -0.004 0.000 0.190 172 E C 1.787 178.399 176.600 0.021 0.000 0.975 172 E CA 1.070 57.493 56.400 0.039 0.000 0.813 172 E CB -0.188 29.530 29.700 0.030 0.000 0.768 172 E HN 0.435 nan 8.360 nan 0.000 0.457 173 D N 0.248 120.652 120.400 0.007 0.000 2.149 173 D HA -0.137 4.501 4.640 -0.004 0.000 0.198 173 D C 1.921 178.171 176.300 -0.084 0.000 0.990 173 D CA 0.909 54.886 54.000 -0.038 0.000 0.839 173 D CB -0.092 40.689 40.800 -0.031 0.000 0.948 173 D HN 0.046 nan 8.370 nan 0.000 0.460 174 V N 1.216 121.074 119.914 -0.093 0.000 2.244 174 V HA -0.213 3.905 4.120 -0.004 0.000 0.244 174 V C 2.425 178.492 176.094 -0.044 0.000 1.042 174 V CA 1.432 63.658 62.300 -0.124 0.000 1.006 174 V CB -0.389 31.353 31.823 -0.136 0.000 0.641 174 V HN 0.125 nan 8.190 nan 0.000 0.446 175 K N 0.230 120.664 120.400 0.058 0.000 2.020 175 K HA -0.253 4.065 4.320 -0.004 0.000 0.212 175 K C 2.095 178.815 176.600 0.199 0.000 1.050 175 K CA 1.991 58.416 56.287 0.229 0.000 0.929 175 K CB -0.472 32.176 32.500 0.247 0.000 0.714 175 K HN 0.394 nan 8.250 nan 0.000 0.443 176 N N 0.796 119.555 118.700 0.098 0.000 2.021 176 N HA -0.224 4.514 4.740 -0.004 0.000 0.198 176 N C 1.714 177.236 175.510 0.021 0.000 1.041 176 N CA 1.951 55.039 53.050 0.064 0.000 0.862 176 N CB -0.577 37.920 38.487 0.016 0.000 1.048 176 N HN 0.271 nan 8.380 nan 0.000 0.427 177 A N 0.477 123.273 122.820 -0.040 0.000 1.930 177 A HA -0.023 4.295 4.320 -0.004 0.000 0.217 177 A C 2.380 179.886 177.584 -0.130 0.000 1.175 177 A CA 0.839 52.828 52.037 -0.080 0.000 0.627 177 A CB -0.659 18.277 19.000 -0.105 0.000 0.815 177 A HN 0.257 nan 8.150 nan 0.000 0.443 178 I N -0.123 120.325 120.570 -0.204 0.000 2.118 178 I HA -0.281 3.887 4.170 -0.004 0.000 0.241 178 I C 2.739 178.622 176.117 -0.390 0.000 1.070 178 I CA 1.405 62.454 61.300 -0.418 0.000 1.327 178 I CB -0.643 36.904 38.000 -0.755 0.000 1.034 178 I HN 0.397 nan 8.210 nan 0.000 0.405 179 G N 0.133 108.832 108.800 -0.169 0.000 2.469 179 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.219 179 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.219 179 G C 1.695 176.614 174.900 0.032 0.000 1.150 179 G CA 1.093 46.256 45.100 0.106 0.000 0.763 179 G HN 0.278 nan 8.290 nan 0.000 0.561 180 V N 0.495 120.408 119.914 -0.002 0.000 2.358 180 V HA -0.108 4.009 4.120 -0.004 0.000 0.246 180 V C 2.666 178.743 176.094 -0.028 0.000 1.047 180 V CA 1.596 63.893 62.300 -0.005 0.000 1.035 180 V CB -0.365 31.449 31.823 -0.016 0.000 0.658 180 V HN 0.361 nan 8.190 nan 0.000 0.452 181 L N -0.011 121.166 121.223 -0.076 0.000 1.994 181 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 181 L C 2.184 179.013 176.870 -0.068 0.000 1.071 181 L CA 1.946 56.735 54.840 -0.085 0.000 0.745 181 L CB -0.502 41.472 42.059 -0.142 0.000 0.892 181 L HN 0.208 nan 8.230 nan 0.000 0.431 182 I N -0.515 119.996 120.570 -0.099 0.000 2.127 182 I HA -0.283 3.885 4.170 -0.004 0.000 0.241 182 I C 2.553 178.682 176.117 0.021 0.000 1.075 182 I CA 1.420 62.687 61.300 -0.056 0.000 1.334 182 I CB -1.351 36.609 38.000 -0.067 0.000 1.040 182 I HN 0.459 nan 8.210 nan 0.000 0.405 183 G N 0.762 109.589 108.800 0.044 0.000 2.681 183 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.220 183 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.220 183 G C 1.657 176.625 174.900 0.113 0.000 1.210 183 G CA 1.264 46.418 45.100 0.089 0.000 0.783 183 G HN 0.529 nan 8.290 nan 0.000 0.609 184 G N 0.224 109.065 108.800 0.068 0.000 2.422 184 G HA2 -0.026 3.931 3.960 -0.004 0.000 0.218 184 G HA3 -0.026 3.931 3.960 -0.004 0.000 0.218 184 G C 1.861 176.826 174.900 0.108 0.000 1.140 184 G CA 0.749 45.893 45.100 0.074 0.000 0.775 184 G HN 0.442 nan 8.290 nan 0.000 0.545 185 L N 0.043 121.308 121.223 0.069 0.000 2.056 185 L HA -0.030 4.308 4.340 -0.004 0.000 0.207 185 L C 2.848 179.775 176.870 0.096 0.000 1.078 185 L CA 1.145 56.024 54.840 0.065 0.000 0.749 185 L CB -0.411 41.656 42.059 0.014 0.000 0.901 185 L HN 0.259 nan 8.230 nan 0.000 0.433 186 E N -0.620 119.637 120.200 0.095 0.000 2.160 186 E HA -0.275 4.073 4.350 -0.004 0.000 0.195 186 E C 1.908 178.574 176.600 0.111 0.000 0.991 186 E CA 1.112 57.562 56.400 0.084 0.000 0.810 186 E CB -0.210 29.533 29.700 0.072 0.000 0.742 186 E HN 0.568 nan 8.360 nan 0.000 0.466 187 W N 2.413 123.716 121.300 0.006 0.000 2.318 187 W HA -0.162 4.496 4.660 -0.004 0.000 0.313 187 W C 0.914 177.438 176.519 0.008 0.000 1.221 187 W CA 1.212 58.562 57.345 0.007 0.000 1.266 187 W CB -0.233 29.231 29.460 0.007 0.000 1.150 187 W HN 0.002 nan 8.180 nan 0.000 0.496 188 N N 1.930 120.797 118.700 0.278 0.000 2.523 188 N HA -0.091 4.647 4.740 -0.004 0.000 0.208 188 N C -0.299 175.241 175.510 0.049 0.000 1.313 188 N CA 0.963 54.105 53.050 0.154 0.000 0.853 188 N CB -0.830 37.751 38.487 0.156 0.000 1.090 188 N HN 0.115 nan 8.380 nan 0.000 0.463 189 D N 0.711 121.107 120.400 -0.005 0.000 2.782 189 D HA -0.167 4.471 4.640 -0.004 0.000 0.231 189 D C -0.369 175.936 176.300 0.007 0.000 1.163 189 D CA 0.906 54.896 54.000 -0.018 0.000 0.680 189 D CB -1.044 39.730 40.800 -0.044 0.000 1.062 189 D HN 0.386 nan 8.370 nan 0.000 0.425 190 N N 0.042 118.757 118.700 0.025 0.000 2.530 190 N HA 0.152 4.889 4.740 -0.004 0.000 0.277 190 N C 0.031 175.551 175.510 0.017 0.000 1.168 190 N CA 0.301 53.365 53.050 0.023 0.000 0.979 190 N CB 0.886 39.391 38.487 0.029 0.000 1.141 190 N HN -0.084 nan 8.380 nan 0.000 0.459 191 T N 1.148 115.710 114.554 0.013 0.000 2.744 191 T HA 0.358 4.706 4.350 -0.004 0.000 0.291 191 T C 0.280 174.987 174.700 0.012 0.000 0.957 191 T CA -0.561 61.548 62.100 0.014 0.000 1.002 191 T CB 0.805 69.681 68.868 0.012 0.000 0.919 191 T HN 0.070 nan 8.240 nan 0.000 0.468 192 V N 4.964 124.886 119.914 0.012 0.000 2.581 192 V HA 0.687 4.805 4.120 -0.004 0.000 0.303 192 V C -0.044 176.054 176.094 0.008 0.000 1.041 192 V CA -1.032 61.267 62.300 -0.003 0.000 0.907 192 V CB 1.721 33.530 31.823 -0.023 0.000 0.994 192 V HN 0.808 nan 8.190 nan 0.000 0.442 193 R N 2.086 122.583 120.500 -0.006 0.000 2.740 193 R HA 0.803 5.141 4.340 -0.004 0.000 0.273 193 R C -1.072 175.217 176.300 -0.019 0.000 0.998 193 R CA -0.793 55.315 56.100 0.013 0.000 0.900 193 R CB 2.238 32.551 30.300 0.022 0.000 1.223 193 R HN 0.637 nan 8.270 nan 0.000 0.466 194 V N -0.866 119.046 119.914 -0.003 0.000 2.769 194 V HA 0.679 4.797 4.120 -0.004 0.000 0.312 194 V C 0.360 176.465 176.094 0.019 0.000 1.058 194 V CA -0.707 61.573 62.300 -0.034 0.000 0.952 194 V CB 1.936 33.701 31.823 -0.097 0.000 1.019 194 V HN 0.953 nan 8.190 nan 0.000 0.445 195 S N 2.820 118.534 115.700 0.024 0.000 2.580 195 S HA 0.200 4.667 4.470 -0.004 0.000 0.266 195 S C 0.850 175.485 174.600 0.057 0.000 1.354 195 S CA 0.316 58.544 58.200 0.047 0.000 1.008 195 S CB 0.309 63.553 63.200 0.073 0.000 0.898 195 S HN 0.869 nan 8.310 nan 0.000 0.555 196 K N 0.558 120.987 120.400 0.048 0.000 2.113 196 K HA -0.127 4.191 4.320 -0.004 0.000 0.208 196 K C 2.512 179.136 176.600 0.040 0.000 1.047 196 K CA 1.950 58.256 56.287 0.031 0.000 0.928 196 K CB -0.816 31.694 32.500 0.017 0.000 0.716 196 K HN 0.919 nan 8.250 nan 0.000 0.446 197 T N -0.131 114.495 114.554 0.121 0.000 2.732 197 T HA -0.069 4.279 4.350 -0.004 0.000 0.261 197 T C 1.967 176.855 174.700 0.313 0.000 1.040 197 T CA 0.732 62.991 62.100 0.264 0.000 1.145 197 T CB -0.573 68.555 68.868 0.434 0.000 0.866 197 T HN 0.048 nan 8.240 nan 0.000 0.427 198 L N 0.887 122.245 121.223 0.226 0.000 2.021 198 L HA -0.224 4.113 4.340 -0.004 0.000 0.215 198 L C 3.275 180.199 176.870 0.090 0.000 1.074 198 L CA 2.023 56.890 54.840 0.045 0.000 0.760 198 L CB -0.698 41.335 42.059 -0.043 0.000 0.889 198 L HN 0.370 nan 8.230 nan 0.000 0.433 199 Q N -0.587 119.272 119.800 0.098 0.000 2.077 199 Q HA -0.297 4.041 4.340 -0.004 0.000 0.206 199 Q C 2.267 178.267 176.000 0.001 0.000 0.989 199 Q CA 2.118 57.982 55.803 0.101 0.000 0.853 199 Q CB -0.034 28.742 28.738 0.064 0.000 0.907 199 Q HN 0.199 nan 8.270 nan 0.000 0.418 200 R N -0.443 119.990 120.500 -0.112 0.000 2.062 200 R HA -0.096 4.242 4.340 -0.004 0.000 0.231 200 R C 1.043 177.101 176.300 -0.404 0.000 1.136 200 R CA 1.728 57.611 56.100 -0.362 0.000 0.948 200 R CB -0.317 29.593 30.300 -0.650 0.000 0.845 200 R HN 0.247 nan 8.270 nan 0.000 0.430 201 F N -1.250 118.777 119.950 0.127 0.000 2.664 201 F HA 0.499 5.023 4.527 -0.004 0.000 0.303 201 F C 1.129 176.967 175.800 0.064 0.000 1.092 201 F CA 0.246 58.324 58.000 0.129 0.000 1.305 201 F CB 0.745 39.901 39.000 0.260 0.000 1.054 201 F HN 0.238 nan 8.300 nan 0.000 0.565 202 A N -1.627 121.285 122.820 0.154 0.000 1.696 202 A HA 0.077 4.395 4.320 -0.004 0.000 0.184 202 A C -0.296 177.384 177.584 0.161 0.000 1.658 202 A CA -0.364 51.745 52.037 0.120 0.000 1.194 202 A CB -0.317 18.695 19.000 0.020 0.000 1.036 202 A HN 0.295 nan 8.150 nan 0.000 0.579 203 W N 2.144 123.411 121.300 -0.054 0.000 2.120 203 W HA 0.513 5.172 4.660 -0.001 0.000 0.371 203 W C -0.326 176.169 176.519 -0.040 0.000 0.865 203 W CA 0.522 57.837 57.345 -0.049 0.000 1.529 203 W CB 0.183 29.608 29.460 -0.058 0.000 1.623 203 W HN 0.672 nan 8.180 nan 0.000 0.325 204 G N 2.711 111.396 108.800 -0.192 0.000 2.139 204 G HA2 0.199 4.157 3.960 -0.004 0.000 0.315 204 G HA3 0.199 4.157 3.960 -0.004 0.000 0.315 204 G C -1.066 173.736 174.900 -0.163 0.000 1.599 204 G CA -0.626 44.371 45.100 -0.173 0.000 0.960 204 G HN 0.178 nan 8.290 nan 0.000 0.615 205 S N 0.000 115.584 115.700 -0.193 0.000 2.498 205 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 205 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 205 S CB 0.000 63.108 63.200 -0.153 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517