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 2j5z_1_B DATA FIRST_RESID 66 DATA SEQUENCE GPRNcRELLS QGATLSGWYH LCLPEGRALP VFcDMDTEGG GWLVFQRRQD DATA SEQUENCE GSVDFFRSWS SYRAGFGNQE SEFWLGNENL HQLTLQGNWE LRVELEDFNG DATA SEQUENCE NRTFAHYATF RLLGEVDHYQ LALGKFSEGT AGDSLSLHSG RPFTTYDADH DATA SEQUENCE DSSNSNcAVI VHGAWWYASc YRSNLNGRYA VSEAAAHKYG IDWASGRGVG DATA SEQUENCE HPYRRVRMML R 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 66 G C 0.000 174.914 174.900 0.023 0.000 0.946 66 G CA 0.000 45.115 45.100 0.025 0.000 0.502 67 P HA 0.349 nan 4.420 nan 0.000 0.275 67 P C -0.083 177.236 177.300 0.030 0.000 1.228 67 P CA -0.332 62.776 63.100 0.013 0.000 0.786 67 P CB 1.727 33.428 31.700 0.001 0.000 0.927 68 R N 1.226 121.741 120.500 0.025 0.000 2.365 68 R HA 0.160 4.500 4.340 -0.000 0.000 0.223 68 R C 0.189 176.556 176.300 0.112 0.000 0.899 68 R CA 0.105 56.242 56.100 0.062 0.000 1.059 68 R CB -0.012 30.321 30.300 0.054 0.000 1.086 68 R HN 0.695 nan 8.270 nan 0.000 0.522 69 N N -3.376 115.360 118.700 0.060 0.000 3.227 69 N HA 0.046 4.786 4.740 -0.000 0.000 0.241 69 N C -0.113 175.382 175.510 -0.025 0.000 1.480 69 N CA -0.784 52.320 53.050 0.090 0.000 0.886 69 N CB 0.308 38.829 38.487 0.057 0.000 1.406 69 N HN -0.258 nan 8.380 nan 0.000 0.514 70 c N -0.854 117.729 118.600 -0.029 0.000 2.464 70 c HA 0.186 4.756 4.570 -0.000 0.000 0.278 70 c C 2.433 176.414 174.090 -0.183 0.000 1.375 70 c CA 0.500 56.754 56.329 -0.125 0.000 1.761 70 c CB -1.269 41.196 42.510 -0.075 0.000 1.944 70 c HN 0.738 nan 8.230 nan 0.000 0.509 71 R N 1.036 121.422 120.500 -0.189 0.000 2.092 71 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 71 R C 2.164 178.356 176.300 -0.181 0.000 1.119 71 R CA 1.271 57.243 56.100 -0.213 0.000 0.970 71 R CB -0.228 29.911 30.300 -0.269 0.000 0.864 71 R HN 0.602 nan 8.270 nan 0.000 0.440 72 E N 0.286 120.388 120.200 -0.163 0.000 2.085 72 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 72 E C 1.910 178.431 176.600 -0.132 0.000 0.994 72 E CA 1.152 57.475 56.400 -0.129 0.000 0.801 72 E CB 0.007 29.646 29.700 -0.101 0.000 0.743 72 E HN 0.315 nan 8.360 nan 0.000 0.453 73 L N 0.216 121.337 121.223 -0.170 0.000 2.056 73 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 73 L C 2.530 179.266 176.870 -0.224 0.000 1.078 73 L CA 0.486 55.191 54.840 -0.225 0.000 0.749 73 L CB -0.323 41.505 42.059 -0.385 0.000 0.901 73 L HN 0.277 nan 8.230 nan 0.000 0.433 74 L N -0.820 120.270 121.223 -0.221 0.000 2.046 74 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 74 L C 2.524 179.321 176.870 -0.123 0.000 1.077 74 L CA 1.779 56.516 54.840 -0.172 0.000 0.747 74 L CB -0.527 41.436 42.059 -0.159 0.000 0.896 74 L HN 0.080 nan 8.230 nan 0.000 0.432 75 S N -0.821 114.807 115.700 -0.120 0.000 2.419 75 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 75 S C 1.734 176.288 174.600 -0.076 0.000 1.016 75 S CA 1.201 59.344 58.200 -0.095 0.000 0.974 75 S CB -0.248 62.894 63.200 -0.098 0.000 0.786 75 S HN 0.607 nan 8.310 nan 0.000 0.492 76 Q N -0.400 119.352 119.800 -0.080 0.000 2.403 76 Q HA 0.238 4.578 4.340 -0.000 0.000 0.203 76 Q C 1.300 177.272 176.000 -0.048 0.000 0.932 76 Q CA 0.404 56.172 55.803 -0.058 0.000 0.945 76 Q CB 0.423 29.128 28.738 -0.054 0.000 1.045 76 Q HN 0.615 nan 8.270 nan 0.000 0.511 77 G N 0.027 108.792 108.800 -0.057 0.000 2.192 77 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.193 77 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.193 77 G C 0.154 175.034 174.900 -0.033 0.000 0.999 77 G CA -0.253 44.824 45.100 -0.038 0.000 0.659 77 G HN 0.382 nan 8.290 nan 0.000 0.503 78 A N 1.546 124.326 122.820 -0.067 0.000 2.671 78 A HA 0.625 4.944 4.320 -0.000 0.000 0.306 78 A C 1.446 178.983 177.584 -0.077 0.000 1.473 78 A CA 1.321 53.324 52.037 -0.057 0.000 1.155 78 A CB -0.277 18.606 19.000 -0.195 0.000 1.123 78 A HN 1.224 nan 8.150 nan 0.000 0.545 79 T N 0.156 114.705 114.554 -0.009 0.000 3.086 79 T HA 0.321 4.671 4.350 -0.000 0.000 0.250 79 T C 0.325 175.033 174.700 0.015 0.000 1.074 79 T CA 0.079 62.170 62.100 -0.014 0.000 0.988 79 T CB -0.431 68.433 68.868 -0.007 0.000 0.988 79 T HN 0.374 nan 8.240 nan 0.000 0.530 80 L N 2.017 123.278 121.223 0.063 0.000 2.295 80 L HA 0.495 4.834 4.340 -0.000 0.000 0.285 80 L C 0.016 176.932 176.870 0.077 0.000 1.035 80 L CA -0.919 53.961 54.840 0.066 0.000 0.806 80 L CB 1.510 43.608 42.059 0.065 0.000 1.214 80 L HN 0.018 nan 8.230 nan 0.000 0.426 81 S N 1.540 117.247 115.700 0.012 0.000 2.562 81 S HA 0.622 5.092 4.470 -0.000 0.000 0.281 81 S C 0.506 174.965 174.600 -0.236 0.000 1.333 81 S CA 0.231 58.365 58.200 -0.110 0.000 1.052 81 S CB 1.154 64.347 63.200 -0.011 0.000 0.884 81 S HN 0.952 nan 8.310 nan 0.000 0.506 82 G N 1.385 109.783 108.800 -0.670 0.000 2.333 82 G HA2 0.271 4.231 3.960 -0.000 0.000 0.288 82 G HA3 0.271 4.231 3.960 -0.000 0.000 0.288 82 G C -2.206 172.214 174.900 -0.800 0.000 1.286 82 G CA -1.119 43.580 45.100 -0.668 0.000 0.865 82 G HN 0.566 nan 8.290 nan 0.000 0.506 83 W N 0.390 121.440 121.300 -0.417 0.000 2.316 83 W HA 0.738 5.398 4.660 -0.000 0.000 0.311 83 W C -0.440 175.755 176.519 -0.539 0.000 1.217 83 W CA 0.018 57.170 57.345 -0.321 0.000 1.199 83 W CB 0.855 30.191 29.460 -0.206 0.000 1.202 83 W HN 0.478 nan 8.180 nan 0.000 0.528 84 Y N 0.270 120.545 120.300 -0.042 0.000 2.634 84 Y HA 0.394 4.944 4.550 -0.000 0.000 0.340 84 Y C -0.341 175.489 175.900 -0.117 0.000 1.058 84 Y CA -1.403 56.668 58.100 -0.048 0.000 1.081 84 Y CB 1.670 40.096 38.460 -0.057 0.000 1.295 84 Y HN 0.222 nan 8.280 nan 0.000 0.487 85 H N 0.689 119.888 119.070 0.215 0.000 2.459 85 H HA 0.500 5.056 4.556 -0.000 0.000 0.332 85 H C -1.152 174.242 175.328 0.109 0.000 1.094 85 H CA -0.500 55.629 56.048 0.135 0.000 1.224 85 H CB 1.067 30.880 29.762 0.085 0.000 1.449 85 H HN 0.248 nan 8.280 nan 0.000 0.484 86 L N 1.491 122.827 121.223 0.188 0.000 2.352 86 L HA 0.332 4.672 4.340 -0.000 0.000 0.269 86 L C -0.361 176.575 176.870 0.110 0.000 1.034 86 L CA -0.516 54.398 54.840 0.123 0.000 0.806 86 L CB 1.589 43.704 42.059 0.094 0.000 1.244 86 L HN 0.682 nan 8.230 nan 0.000 0.447 87 C N 3.361 122.706 119.300 0.076 0.000 2.251 87 C HA 0.567 5.027 4.460 -0.000 0.000 0.323 87 C C 0.225 175.242 174.990 0.045 0.000 1.241 87 C CA -0.931 58.120 59.018 0.056 0.000 1.601 87 C CB -0.989 26.775 27.740 0.041 0.000 2.251 87 C HN 0.623 nan 8.230 nan 0.000 0.488 88 L N 7.585 128.831 121.223 0.038 0.000 2.464 88 L HA 0.275 4.615 4.340 -0.000 0.000 0.264 88 L C -1.088 175.794 176.870 0.020 0.000 1.199 88 L CA -1.117 53.739 54.840 0.025 0.000 0.818 88 L CB 0.485 42.555 42.059 0.019 0.000 1.102 88 L HN 0.459 nan 8.230 nan 0.000 0.473 89 P HA -0.200 nan 4.420 nan 0.000 0.216 89 P C 1.074 178.381 177.300 0.012 0.000 1.157 89 P CA 1.752 64.858 63.100 0.010 0.000 0.880 89 P CB 0.098 31.799 31.700 0.001 0.000 0.791 90 E N -0.529 119.680 120.200 0.014 0.000 2.533 90 E HA 0.178 4.528 4.350 -0.000 0.000 0.201 90 E C 1.323 177.932 176.600 0.016 0.000 1.097 90 E CA 0.757 57.167 56.400 0.017 0.000 0.887 90 E CB -1.788 27.925 29.700 0.022 0.000 0.855 90 E HN 0.356 nan 8.360 nan 0.000 0.540 91 G N -0.001 108.808 108.800 0.015 0.000 2.182 91 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 91 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 91 G C 0.250 175.159 174.900 0.016 0.000 1.042 91 G CA 0.286 45.394 45.100 0.014 0.000 0.775 91 G HN 0.539 nan 8.290 nan 0.000 0.501 92 R N 0.070 120.583 120.500 0.021 0.000 2.393 92 R HA 0.656 4.996 4.340 -0.000 0.000 0.310 92 R C 0.490 176.813 176.300 0.039 0.000 0.968 92 R CA 0.050 56.166 56.100 0.025 0.000 0.867 92 R CB 1.194 31.509 30.300 0.026 0.000 1.124 92 R HN 0.524 nan 8.270 nan 0.000 0.450 93 A N 4.284 127.131 122.820 0.044 0.000 2.409 93 A HA 0.277 4.597 4.320 -0.000 0.000 0.267 93 A C -0.842 176.822 177.584 0.132 0.000 1.127 93 A CA -0.318 51.770 52.037 0.086 0.000 0.795 93 A CB 0.343 19.368 19.000 0.043 0.000 1.061 93 A HN 0.504 nan 8.150 nan 0.000 0.502 94 L N 5.657 126.973 121.223 0.156 0.000 2.345 94 L HA 0.541 4.881 4.340 -0.000 0.000 0.274 94 L C -2.584 174.352 176.870 0.111 0.000 0.999 94 L CA -2.067 52.841 54.840 0.113 0.000 0.849 94 L CB 1.799 43.894 42.059 0.061 0.000 1.220 94 L HN 0.334 nan 8.230 nan 0.000 0.422 95 P HA 0.259 nan 4.420 nan 0.000 0.271 95 P C -1.144 176.259 177.300 0.172 0.000 1.220 95 P CA -0.001 63.057 63.100 -0.070 0.000 0.768 95 P CB 0.967 32.566 31.700 -0.169 0.000 0.848 96 V N 0.817 120.854 119.914 0.205 0.000 3.078 96 V HA 0.597 4.716 4.120 -0.000 0.000 0.311 96 V C -1.098 174.814 176.094 -0.303 0.000 1.138 96 V CA -1.247 61.093 62.300 0.066 0.000 1.007 96 V CB 2.118 33.962 31.823 0.035 0.000 1.045 96 V HN 0.296 nan 8.190 nan 0.000 0.432 97 F N 2.727 122.119 119.950 -0.931 0.000 2.411 97 F HA 0.712 5.239 4.527 -0.000 0.000 0.355 97 F C 0.092 175.683 175.800 -0.349 0.000 1.117 97 F CA -0.286 57.077 58.000 -1.061 0.000 1.139 97 F CB 0.585 38.825 39.000 -1.266 0.000 1.120 97 F HN 0.746 nan 8.300 nan 0.000 0.493 98 c N 5.670 123.912 118.600 -0.598 0.000 2.281 98 c HA 0.253 4.823 4.570 -0.000 0.000 0.325 98 c C -0.284 173.598 174.090 -0.347 0.000 1.282 98 c CA -0.899 55.266 56.329 -0.273 0.000 1.640 98 c CB 0.372 42.732 42.510 -0.249 0.000 2.288 98 c HN 0.670 nan 8.230 nan 0.000 0.507 99 D N 3.855 124.295 120.400 0.068 0.000 2.365 99 D HA 0.196 4.836 4.640 -0.000 0.000 0.237 99 D C 0.503 176.880 176.300 0.129 0.000 1.190 99 D CA -0.232 53.873 54.000 0.174 0.000 0.867 99 D CB 0.725 41.699 40.800 0.290 0.000 1.050 99 D HN 0.362 nan 8.370 nan 0.000 0.491 100 M N 2.864 122.487 119.600 0.038 0.000 2.453 100 M HA 0.111 4.591 4.480 -0.000 0.000 0.239 100 M C 0.582 176.910 176.300 0.047 0.000 1.151 100 M CA 0.186 55.493 55.300 0.011 0.000 0.989 100 M CB -0.196 32.377 32.600 -0.044 0.000 1.548 100 M HN 0.403 nan 8.290 nan 0.000 0.479 101 D N -0.301 120.154 120.400 0.091 0.000 2.753 101 D HA 0.036 4.676 4.640 -0.000 0.000 0.291 101 D C -0.048 176.311 176.300 0.099 0.000 1.075 101 D CA 0.533 54.577 54.000 0.073 0.000 0.946 101 D CB 0.682 41.513 40.800 0.050 0.000 1.376 101 D HN 0.019 nan 8.370 nan 0.000 0.482 102 T N 2.543 117.171 114.554 0.124 0.000 2.831 102 T HA 0.017 4.366 4.350 -0.000 0.000 0.291 102 T C -0.336 174.508 174.700 0.240 0.000 0.981 102 T CA 0.400 62.547 62.100 0.078 0.000 1.174 102 T CB 0.546 69.350 68.868 -0.106 0.000 0.929 102 T HN 0.161 nan 8.240 nan 0.000 0.532 103 E N 1.938 122.217 120.200 0.132 0.000 2.360 103 E HA -0.297 4.053 4.350 -0.000 0.000 0.238 103 E C 1.151 177.847 176.600 0.159 0.000 1.186 103 E CA 1.056 57.553 56.400 0.162 0.000 0.719 103 E CB -1.815 28.046 29.700 0.268 0.000 1.236 103 E HN 1.295 nan 8.360 nan 0.000 0.386 104 G N -1.376 107.481 108.800 0.094 0.000 2.241 104 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.244 104 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.244 104 G C 0.729 175.645 174.900 0.027 0.000 0.998 104 G CA 0.729 45.850 45.100 0.035 0.000 0.621 104 G HN 1.621 nan 8.290 nan 0.000 0.519 105 G N -1.348 107.518 108.800 0.110 0.000 2.746 105 G HA2 0.508 4.468 3.960 -0.000 0.000 0.685 105 G HA3 0.508 4.468 3.960 -0.000 0.000 0.685 105 G C 1.293 176.141 174.900 -0.086 0.000 1.350 105 G CA 1.098 46.256 45.100 0.097 0.000 0.837 105 G HN 2.594 nan 8.290 nan 0.000 0.564 106 G N -1.932 106.828 108.800 -0.067 0.000 2.141 106 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.164 106 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.164 106 G C 0.137 174.926 174.900 -0.186 0.000 1.009 106 G CA 0.564 45.552 45.100 -0.186 0.000 0.677 106 G HN 1.486 nan 8.290 nan 0.000 0.508 107 W N 0.229 121.527 121.300 -0.002 0.000 2.338 107 W HA 0.678 5.338 4.660 -0.000 0.000 0.307 107 W C 0.700 177.268 176.519 0.082 0.000 1.167 107 W CA -0.927 56.453 57.345 0.058 0.000 1.208 107 W CB 1.018 30.511 29.460 0.055 0.000 1.228 107 W HN 0.175 nan 8.180 nan 0.000 0.499 108 L N 4.914 126.358 121.223 0.367 0.000 2.325 108 L HA 0.333 4.673 4.340 -0.000 0.000 0.284 108 L C -0.341 176.719 176.870 0.316 0.000 1.089 108 L CA -0.446 54.569 54.840 0.292 0.000 0.836 108 L CB 0.285 42.524 42.059 0.299 0.000 1.184 108 L HN 0.135 nan 8.230 nan 0.000 0.444 109 V N 6.673 126.745 119.914 0.263 0.000 2.408 109 V HA 0.030 4.150 4.120 -0.000 0.000 0.267 109 V C 0.580 176.813 176.094 0.231 0.000 1.047 109 V CA -0.095 62.300 62.300 0.158 0.000 0.937 109 V CB 0.681 32.574 31.823 0.117 0.000 0.999 109 V HN 0.772 nan 8.190 nan 0.000 0.472 110 F N 1.807 121.776 119.950 0.032 0.000 2.704 110 F HA 0.500 5.027 4.527 -0.000 0.000 0.304 110 F C 0.494 176.209 175.800 -0.142 0.000 1.094 110 F CA -0.090 57.899 58.000 -0.020 0.000 1.275 110 F CB 0.360 39.198 39.000 -0.271 0.000 1.073 110 F HN 0.432 nan 8.300 nan 0.000 0.586 111 Q N 1.792 121.229 119.800 -0.605 0.000 2.353 111 Q HA 0.464 4.804 4.340 -0.000 0.000 0.275 111 Q C -1.771 173.812 176.000 -0.696 0.000 1.029 111 Q CA -0.529 54.950 55.803 -0.539 0.000 0.848 111 Q CB 2.924 31.574 28.738 -0.148 0.000 1.390 111 Q HN 0.566 nan 8.270 nan 0.000 0.401 112 R N 2.362 122.406 120.500 -0.759 0.000 2.584 112 R HA 0.552 4.892 4.340 -0.000 0.000 0.276 112 R C -1.328 174.799 176.300 -0.288 0.000 1.046 112 R CA -0.522 55.257 56.100 -0.535 0.000 0.906 112 R CB 1.257 31.179 30.300 -0.630 0.000 1.215 112 R HN 0.509 nan 8.270 nan 0.000 0.449 113 R N 2.564 122.944 120.500 -0.200 0.000 2.686 113 R HA 0.275 4.615 4.340 -0.000 0.000 0.286 113 R C -0.191 176.095 176.300 -0.023 0.000 0.969 113 R CA -0.590 55.443 56.100 -0.111 0.000 0.898 113 R CB 1.884 32.131 30.300 -0.089 0.000 1.183 113 R HN 0.943 nan 8.270 nan 0.000 0.456 114 Q N -0.563 119.228 119.800 -0.014 0.000 1.580 114 Q HA 0.040 4.380 4.340 -0.000 0.000 0.161 114 Q C -0.558 175.403 176.000 -0.065 0.000 0.694 114 Q CA 0.225 56.040 55.803 0.021 0.000 0.719 114 Q CB 0.509 29.241 28.738 -0.010 0.000 1.184 114 Q HN 0.529 nan 8.270 nan 0.000 0.367 115 D N -0.817 119.327 120.400 -0.426 0.000 2.489 115 D HA 0.156 4.796 4.640 -0.000 0.000 0.343 115 D C 1.104 176.905 176.300 -0.832 0.000 1.295 115 D CA 0.635 54.343 54.000 -0.487 0.000 0.908 115 D CB 0.036 40.746 40.800 -0.149 0.000 1.382 115 D HN 0.393 nan 8.370 nan 0.000 0.468 116 G N 0.836 108.873 108.800 -1.271 0.000 2.155 116 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 116 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 116 G C 1.162 175.993 174.900 -0.115 0.000 0.983 116 G CA 1.129 45.860 45.100 -0.614 0.000 0.676 116 G HN 0.945 nan 8.290 nan 0.000 0.528 117 S N -1.815 113.835 115.700 -0.084 0.000 2.489 117 S HA 0.407 4.877 4.470 -0.000 0.000 0.228 117 S C 0.848 175.512 174.600 0.107 0.000 0.995 117 S CA 0.913 59.128 58.200 0.025 0.000 0.934 117 S CB 0.557 63.770 63.200 0.021 0.000 0.771 117 S HN 0.888 nan 8.310 nan 0.000 0.522 118 V N 2.492 122.524 119.914 0.196 0.000 2.459 118 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 118 V C -0.585 175.732 176.094 0.371 0.000 1.029 118 V CA -1.018 61.446 62.300 0.274 0.000 0.874 118 V CB 1.662 33.703 31.823 0.364 0.000 0.985 118 V HN 0.248 nan 8.190 nan 0.000 0.438 119 D N 2.497 123.024 120.400 0.212 0.000 2.348 119 D HA 0.210 4.849 4.640 -0.000 0.000 0.253 119 D C 0.037 176.431 176.300 0.156 0.000 1.161 119 D CA 0.106 54.238 54.000 0.219 0.000 0.876 119 D CB 0.964 41.826 40.800 0.103 0.000 1.160 119 D HN 0.373 nan 8.370 nan 0.000 0.459 120 F N 2.697 122.766 119.950 0.198 0.000 2.695 120 F HA 0.216 4.743 4.527 -0.000 0.000 0.303 120 F C 0.645 176.608 175.800 0.271 0.000 1.091 120 F CA -0.546 57.612 58.000 0.263 0.000 1.300 120 F CB 0.065 39.303 39.000 0.398 0.000 1.071 120 F HN 0.284 nan 8.300 nan 0.000 0.578 121 F N 3.613 123.643 119.950 0.134 0.000 2.567 121 F HA 0.376 4.903 4.527 -0.000 0.000 0.352 121 F C 0.407 176.284 175.800 0.129 0.000 1.229 121 F CA -0.560 57.453 58.000 0.023 0.000 1.228 121 F CB -0.574 38.210 39.000 -0.359 0.000 1.568 121 F HN -0.196 nan 8.300 nan 0.000 0.634 122 R N 1.606 122.085 120.500 -0.035 0.000 2.892 122 R HA 0.498 4.838 4.340 -0.000 0.000 0.265 122 R C 0.003 176.142 176.300 -0.269 0.000 1.025 122 R CA -0.848 55.153 56.100 -0.164 0.000 0.982 122 R CB 1.652 31.587 30.300 -0.608 0.000 1.185 122 R HN 0.487 nan 8.270 nan 0.000 0.484 123 S N -0.087 115.405 115.700 -0.347 0.000 2.608 123 S HA 0.010 4.480 4.470 -0.000 0.000 0.261 123 S C 1.136 175.697 174.600 -0.066 0.000 1.314 123 S CA -0.832 57.079 58.200 -0.482 0.000 0.992 123 S CB 0.708 63.785 63.200 -0.206 0.000 0.935 123 S HN 0.800 nan 8.310 nan 0.000 0.564 124 W N 1.597 122.790 121.300 -0.178 0.000 2.304 124 W HA -0.274 4.386 4.660 -0.000 0.000 0.315 124 W C 2.356 178.938 176.519 0.104 0.000 1.233 124 W CA 2.776 60.143 57.345 0.036 0.000 1.261 124 W CB -0.998 28.488 29.460 0.043 0.000 1.150 124 W HN 0.956 nan 8.180 nan 0.000 0.494 125 S N -0.125 115.694 115.700 0.198 0.000 2.383 125 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 125 S C 1.903 176.517 174.600 0.024 0.000 1.026 125 S CA 1.548 59.817 58.200 0.115 0.000 0.981 125 S CB -0.775 62.507 63.200 0.137 0.000 0.818 125 S HN 0.162 nan 8.310 nan 0.000 0.472 126 S N 0.806 116.508 115.700 0.003 0.000 2.355 126 S HA 0.019 4.489 4.470 -0.000 0.000 0.222 126 S C 1.600 176.225 174.600 0.042 0.000 1.031 126 S CA 1.237 59.423 58.200 -0.023 0.000 0.993 126 S CB -0.610 62.469 63.200 -0.202 0.000 0.859 126 S HN 0.628 nan 8.310 nan 0.000 0.453 127 Y N 1.592 121.882 120.300 -0.017 0.000 2.293 127 Y HA -0.029 4.521 4.550 -0.000 0.000 0.291 127 Y C 2.580 178.356 175.900 -0.206 0.000 1.137 127 Y CA 1.212 59.274 58.100 -0.063 0.000 1.202 127 Y CB -0.156 38.154 38.460 -0.249 0.000 0.990 127 Y HN 0.112 nan 8.280 nan 0.000 0.537 128 R N 0.102 120.467 120.500 -0.224 0.000 2.073 128 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 128 R C 2.175 178.403 176.300 -0.119 0.000 1.134 128 R CA 1.417 57.345 56.100 -0.288 0.000 0.952 128 R CB -0.369 29.831 30.300 -0.167 0.000 0.850 128 R HN 0.276 nan 8.270 nan 0.000 0.433 129 A N 0.018 122.822 122.820 -0.027 0.000 2.072 129 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 129 A C 0.800 178.388 177.584 0.007 0.000 1.156 129 A CA 0.841 52.880 52.037 0.003 0.000 0.701 129 A CB -0.215 18.801 19.000 0.028 0.000 0.816 129 A HN 0.647 nan 8.150 nan 0.000 0.458 130 G N -1.528 107.302 108.800 0.050 0.000 2.730 130 G HA2 0.280 4.240 3.960 -0.000 0.000 0.686 130 G HA3 0.280 4.240 3.960 -0.000 0.000 0.686 130 G C -0.500 174.436 174.900 0.061 0.000 1.343 130 G CA -0.300 44.802 45.100 0.003 0.000 0.826 130 G HN 1.837 nan 8.290 nan 0.000 0.582 131 F N -1.693 118.237 119.950 -0.033 0.000 2.770 131 F HA 0.890 5.417 4.527 -0.000 0.000 0.313 131 F C 0.592 176.364 175.800 -0.047 0.000 1.154 131 F CA 0.109 58.050 58.000 -0.098 0.000 0.923 131 F CB 0.956 39.823 39.000 -0.221 0.000 1.301 131 F HN 2.497 nan 8.300 nan 0.000 0.449 132 G N 1.487 110.404 108.800 0.195 0.000 2.306 132 G HA2 0.261 4.221 3.960 -0.000 0.000 0.262 132 G HA3 0.261 4.221 3.960 -0.000 0.000 0.262 132 G C -2.313 172.647 174.900 0.100 0.000 1.263 132 G CA -0.472 44.732 45.100 0.173 0.000 1.088 132 G HN 1.245 nan 8.290 nan 0.000 0.489 133 N N -0.061 118.723 118.700 0.140 0.000 2.430 133 N HA 0.390 5.130 4.740 -0.000 0.000 0.290 133 N C 0.962 176.478 175.510 0.009 0.000 1.063 133 N CA -0.397 52.673 53.050 0.033 0.000 0.883 133 N CB 2.042 40.571 38.487 0.069 0.000 1.465 133 N HN 0.635 nan 8.380 nan 0.000 0.493 134 Q N 1.215 120.829 119.800 -0.310 0.000 2.226 134 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 134 Q C 0.381 176.348 176.000 -0.054 0.000 0.975 134 Q CA 1.264 56.694 55.803 -0.621 0.000 0.866 134 Q CB 0.302 28.088 28.738 -1.587 0.000 0.915 134 Q HN 0.674 nan 8.270 nan 0.000 0.440 135 E N -0.125 120.056 120.200 -0.032 0.000 2.427 135 E HA -0.075 4.274 4.350 -0.000 0.000 0.196 135 E C 1.189 177.874 176.600 0.142 0.000 1.028 135 E CA 0.938 57.383 56.400 0.076 0.000 0.864 135 E CB 0.329 30.041 29.700 0.020 0.000 0.813 135 E HN 0.304 nan 8.360 nan 0.000 0.514 136 S N -0.375 115.437 115.700 0.187 0.000 4.055 136 S HA 0.160 4.630 4.470 -0.000 0.000 0.180 136 S C -0.241 174.520 174.600 0.269 0.000 1.191 136 S CA -0.806 57.501 58.200 0.178 0.000 1.195 136 S CB 0.628 63.895 63.200 0.111 0.000 1.932 136 S HN -0.055 nan 8.310 nan 0.000 0.781 137 E N 0.973 121.332 120.200 0.265 0.000 2.202 137 E HA 0.708 5.058 4.350 -0.000 0.000 0.272 137 E C -1.327 175.541 176.600 0.447 0.000 0.951 137 E CA -0.754 55.819 56.400 0.289 0.000 0.813 137 E CB 1.752 31.650 29.700 0.330 0.000 1.151 137 E HN 0.543 nan 8.360 nan 0.000 0.398 138 F N -1.172 118.984 119.950 0.343 0.000 2.741 138 F HA 0.499 5.026 4.527 -0.000 0.000 0.311 138 F C -1.963 173.926 175.800 0.148 0.000 1.149 138 F CA -1.241 56.830 58.000 0.118 0.000 0.930 138 F CB 1.181 40.228 39.000 0.078 0.000 1.312 138 F HN 0.526 nan 8.300 nan 0.000 0.450 139 W N 5.116 126.197 121.300 -0.365 0.000 2.538 139 W HA 0.413 5.073 4.660 -0.000 0.000 0.322 139 W C -0.290 176.163 176.519 -0.109 0.000 1.028 139 W CA -0.959 56.213 57.345 -0.288 0.000 1.228 139 W CB 2.164 31.139 29.460 -0.809 0.000 1.356 139 W HN 0.867 nan 8.180 nan 0.000 0.452 140 L N 5.380 126.430 121.223 -0.288 0.000 2.131 140 L HA 0.176 4.516 4.340 -0.000 0.000 0.210 140 L C 0.813 177.497 176.870 -0.310 0.000 1.092 140 L CA 2.578 57.306 54.840 -0.187 0.000 0.759 140 L CB -0.701 41.288 42.059 -0.117 0.000 0.903 140 L HN 0.675 nan 8.230 nan 0.000 0.435 141 G N -1.624 106.827 108.800 -0.582 0.000 2.931 141 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.675 141 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.675 141 G C -0.003 174.727 174.900 -0.283 0.000 1.339 141 G CA -0.135 44.837 45.100 -0.214 0.000 0.866 141 G HN 0.083 nan 8.290 nan 0.000 0.616 142 N N 0.329 118.873 118.700 -0.260 0.000 2.166 142 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 142 N C 1.976 177.089 175.510 -0.662 0.000 1.019 142 N CA 1.590 54.227 53.050 -0.688 0.000 0.856 142 N CB -0.021 37.556 38.487 -1.517 0.000 0.993 142 N HN 0.752 nan 8.380 nan 0.000 0.426 143 E N 1.231 121.178 120.200 -0.422 0.000 2.072 143 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 143 E C 1.361 177.951 176.600 -0.016 0.000 0.985 143 E CA 1.234 57.615 56.400 -0.030 0.000 0.801 143 E CB -0.361 29.382 29.700 0.073 0.000 0.750 143 E HN 0.409 nan 8.360 nan 0.000 0.452 144 N N -0.425 118.213 118.700 -0.104 0.000 2.061 144 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 144 N C 1.800 177.201 175.510 -0.181 0.000 1.030 144 N CA 1.398 54.376 53.050 -0.121 0.000 0.856 144 N CB -0.164 38.239 38.487 -0.141 0.000 1.023 144 N HN 0.138 nan 8.380 nan 0.000 0.424 145 L N -0.027 121.048 121.223 -0.248 0.000 2.056 145 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 145 L C 2.485 179.243 176.870 -0.187 0.000 1.078 145 L CA 1.026 55.681 54.840 -0.307 0.000 0.749 145 L CB -0.626 41.217 42.059 -0.360 0.000 0.901 145 L HN 0.435 nan 8.230 nan 0.000 0.433 146 H N -0.114 118.869 119.070 -0.146 0.000 2.319 146 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 146 H C 2.147 177.434 175.328 -0.069 0.000 1.092 146 H CA 1.646 57.668 56.048 -0.043 0.000 1.302 146 H CB 0.341 30.186 29.762 0.138 0.000 1.373 146 H HN 0.339 nan 8.280 nan 0.000 0.497 147 Q N 0.202 119.884 119.800 -0.197 0.000 2.084 147 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 147 Q C 2.615 178.495 176.000 -0.199 0.000 0.978 147 Q CA 0.465 56.129 55.803 -0.232 0.000 0.844 147 Q CB -0.272 28.412 28.738 -0.090 0.000 0.898 147 Q HN 0.375 nan 8.270 nan 0.000 0.426 148 L N 0.646 121.732 121.223 -0.228 0.000 2.083 148 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 148 L C 2.204 178.860 176.870 -0.356 0.000 1.083 148 L CA 2.176 56.840 54.840 -0.293 0.000 0.752 148 L CB -1.329 40.406 42.059 -0.539 0.000 0.899 148 L HN 0.355 nan 8.230 nan 0.000 0.433 149 T N -4.860 109.444 114.554 -0.418 0.000 3.122 149 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 149 T C 1.899 176.550 174.700 -0.082 0.000 1.067 149 T CA -0.108 61.788 62.100 -0.339 0.000 0.966 149 T CB -0.203 68.444 68.868 -0.367 0.000 1.002 149 T HN 0.131 nan 8.240 nan 0.000 0.542 150 L N -0.343 120.808 121.223 -0.120 0.000 2.013 150 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 150 L C 1.254 178.134 176.870 0.017 0.000 1.073 150 L CA 1.390 56.170 54.840 -0.100 0.000 0.753 150 L CB -0.235 41.729 42.059 -0.159 0.000 0.890 150 L HN 0.367 nan 8.230 nan 0.000 0.432 151 Q N -1.989 117.868 119.800 0.094 0.000 2.378 151 Q HA 0.625 4.965 4.340 -0.000 0.000 0.276 151 Q C -0.171 175.964 176.000 0.226 0.000 1.083 151 Q CA 0.090 55.963 55.803 0.118 0.000 0.856 151 Q CB 1.962 30.743 28.738 0.071 0.000 1.383 151 Q HN 0.232 nan 8.270 nan 0.000 0.458 152 G N 1.391 110.257 108.800 0.110 0.000 2.758 152 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 152 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 152 G C -1.122 173.849 174.900 0.120 0.000 1.389 152 G CA -0.846 44.265 45.100 0.019 0.000 0.845 152 G HN 0.495 nan 8.290 nan 0.000 0.572 153 N N 0.389 119.096 118.700 0.010 0.000 2.696 153 N HA 0.334 5.074 4.740 -0.000 0.000 0.246 153 N C -0.770 174.817 175.510 0.128 0.000 1.057 153 N CA -0.328 52.798 53.050 0.127 0.000 0.867 153 N CB 0.603 39.136 38.487 0.076 0.000 1.141 153 N HN 0.479 nan 8.380 nan 0.000 0.517 154 W N 1.347 122.684 121.300 0.063 0.000 2.356 154 W HA 0.223 4.883 4.660 -0.000 0.000 0.311 154 W C 1.286 177.897 176.519 0.154 0.000 1.328 154 W CA -0.525 56.868 57.345 0.079 0.000 1.251 154 W CB 0.352 29.876 29.460 0.106 0.000 1.280 154 W HN 0.304 nan 8.180 nan 0.000 0.524 155 E N 2.731 123.116 120.200 0.308 0.000 2.366 155 E HA 0.289 4.639 4.350 -0.000 0.000 0.266 155 E C -1.249 175.665 176.600 0.525 0.000 1.051 155 E CA -0.793 55.828 56.400 0.368 0.000 0.884 155 E CB 0.852 30.723 29.700 0.286 0.000 1.006 155 E HN 0.420 nan 8.360 nan 0.000 0.417 156 L N 4.299 125.841 121.223 0.532 0.000 2.307 156 L HA 0.426 4.765 4.340 -0.000 0.000 0.284 156 L C -0.870 176.246 176.870 0.411 0.000 1.023 156 L CA -0.303 54.817 54.840 0.467 0.000 0.810 156 L CB 1.352 43.650 42.059 0.397 0.000 1.231 156 L HN 0.551 nan 8.230 nan 0.000 0.423 157 R N 4.346 124.945 120.500 0.166 0.000 2.480 157 R HA 0.724 5.064 4.340 -0.000 0.000 0.306 157 R C -1.909 174.232 176.300 -0.266 0.000 0.958 157 R CA -0.644 55.299 56.100 -0.262 0.000 0.861 157 R CB 1.676 31.491 30.300 -0.808 0.000 1.171 157 R HN 0.558 nan 8.270 nan 0.000 0.445 158 V N 4.355 124.121 119.914 -0.247 0.000 2.398 158 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 158 V C -0.365 175.498 176.094 -0.385 0.000 1.026 158 V CA -0.602 61.517 62.300 -0.302 0.000 0.868 158 V CB 1.586 33.220 31.823 -0.315 0.000 0.982 158 V HN 0.813 nan 8.190 nan 0.000 0.443 159 E N 5.285 125.255 120.200 -0.383 0.000 2.171 159 E HA 0.693 5.043 4.350 -0.000 0.000 0.271 159 E C -1.352 175.011 176.600 -0.395 0.000 0.916 159 E CA -0.621 55.575 56.400 -0.339 0.000 0.774 159 E CB 2.408 31.926 29.700 -0.302 0.000 1.128 159 E HN 0.492 nan 8.360 nan 0.000 0.403 160 L N 2.317 123.290 121.223 -0.415 0.000 2.410 160 L HA 0.457 4.796 4.340 -0.000 0.000 0.270 160 L C -0.505 176.199 176.870 -0.277 0.000 0.983 160 L CA -0.587 53.914 54.840 -0.564 0.000 0.822 160 L CB 2.117 43.517 42.059 -1.098 0.000 1.285 160 L HN 0.525 nan 8.230 nan 0.000 0.409 161 E N 2.305 122.425 120.200 -0.133 0.000 2.218 161 E HA 0.264 4.614 4.350 -0.000 0.000 0.263 161 E C -1.342 175.282 176.600 0.041 0.000 0.879 161 E CA -0.721 55.670 56.400 -0.014 0.000 0.762 161 E CB 1.761 31.432 29.700 -0.049 0.000 1.166 161 E HN 0.660 nan 8.360 nan 0.000 0.415 162 D N 2.293 122.709 120.400 0.026 0.000 2.433 162 D HA 0.012 4.652 4.640 -0.000 0.000 0.255 162 D C 0.542 176.706 176.300 -0.226 0.000 1.226 162 D CA -0.279 53.604 54.000 -0.195 0.000 1.015 162 D CB 0.265 40.983 40.800 -0.136 0.000 1.091 162 D HN 0.385 nan 8.370 nan 0.000 0.527 163 F N -1.560 118.383 119.950 -0.012 0.000 2.699 163 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 163 F C 2.627 178.428 175.800 0.002 0.000 1.154 163 F CA 1.155 59.151 58.000 -0.007 0.000 1.457 163 F CB -1.439 37.542 39.000 -0.032 0.000 1.106 163 F HN 0.601 nan 8.300 nan 0.000 0.585 164 N N -0.295 118.482 118.700 0.128 0.000 2.392 164 N HA 0.367 5.107 4.740 -0.000 0.000 0.177 164 N C 1.899 177.443 175.510 0.058 0.000 1.066 164 N CA 0.714 53.814 53.050 0.084 0.000 0.895 164 N CB -0.288 38.234 38.487 0.058 0.000 0.988 164 N HN 0.299 nan 8.380 nan 0.000 0.457 165 G N -0.455 108.371 108.800 0.043 0.000 2.179 165 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 165 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 165 G C -0.397 174.515 174.900 0.020 0.000 0.990 165 G CA 0.018 45.135 45.100 0.030 0.000 0.646 165 G HN 0.592 nan 8.290 nan 0.000 0.517 166 N N 1.148 119.863 118.700 0.024 0.000 2.497 166 N HA 0.411 5.151 4.740 -0.000 0.000 0.268 166 N C 0.494 176.020 175.510 0.027 0.000 1.171 166 N CA 0.317 53.384 53.050 0.028 0.000 0.948 166 N CB 0.484 38.991 38.487 0.034 0.000 1.069 166 N HN 0.479 nan 8.380 nan 0.000 0.460 167 R N 0.505 121.018 120.500 0.021 0.000 2.460 167 R HA 0.519 4.859 4.340 -0.000 0.000 0.303 167 R C 0.058 176.382 176.300 0.040 0.000 0.968 167 R CA -0.659 55.444 56.100 0.005 0.000 0.889 167 R CB 1.351 31.639 30.300 -0.019 0.000 1.123 167 R HN 0.616 nan 8.270 nan 0.000 0.455 168 T N -0.794 113.765 114.554 0.007 0.000 2.887 168 T HA 0.772 5.122 4.350 -0.000 0.000 0.292 168 T C -0.634 174.064 174.700 -0.003 0.000 1.087 168 T CA -0.865 61.251 62.100 0.028 0.000 1.009 168 T CB 1.460 70.310 68.868 -0.031 0.000 1.203 168 T HN 0.516 nan 8.240 nan 0.000 0.518 169 F N -1.442 118.392 119.950 -0.192 0.000 2.711 169 F HA 0.939 5.466 4.527 -0.000 0.000 0.313 169 F C -1.508 174.179 175.800 -0.188 0.000 1.141 169 F CA -1.584 56.245 58.000 -0.285 0.000 0.941 169 F CB 1.092 39.928 39.000 -0.272 0.000 1.349 169 F HN 0.995 nan 8.300 nan 0.000 0.464 170 A N 0.905 123.613 122.820 -0.187 0.000 2.486 170 A HA 0.726 5.046 4.320 -0.000 0.000 0.300 170 A C -2.036 175.500 177.584 -0.080 0.000 1.048 170 A CA -0.563 51.467 52.037 -0.012 0.000 0.696 170 A CB 1.217 20.426 19.000 0.348 0.000 1.278 170 A HN 0.939 nan 8.150 nan 0.000 0.405 171 H N 0.749 119.777 119.070 -0.069 0.000 2.589 171 H HA 0.487 5.043 4.556 -0.000 0.000 0.351 171 H C -1.741 173.432 175.328 -0.257 0.000 1.074 171 H CA 0.062 56.106 56.048 -0.006 0.000 1.203 171 H CB 1.694 31.481 29.762 0.042 0.000 1.558 171 H HN 0.659 nan 8.280 nan 0.000 0.522 172 Y N -0.153 120.340 120.300 0.321 0.000 2.409 172 Y HA 0.312 4.862 4.550 -0.000 0.000 0.343 172 Y C 1.105 177.164 175.900 0.265 0.000 0.973 172 Y CA -0.663 57.613 58.100 0.294 0.000 1.064 172 Y CB 1.925 40.591 38.460 0.342 0.000 1.207 172 Y HN 0.767 nan 8.280 nan 0.000 0.452 173 A N 1.681 124.694 122.820 0.322 0.000 1.908 173 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 173 A C 0.927 178.663 177.584 0.253 0.000 1.181 173 A CA 2.100 54.275 52.037 0.231 0.000 0.627 173 A CB -0.593 18.503 19.000 0.160 0.000 0.818 173 A HN 0.721 nan 8.150 nan 0.000 0.445 174 T N -5.204 109.522 114.554 0.287 0.000 2.900 174 T HA 0.592 4.942 4.350 -0.000 0.000 0.303 174 T C -1.062 173.838 174.700 0.334 0.000 1.142 174 T CA -0.583 61.687 62.100 0.284 0.000 1.007 174 T CB 1.634 70.616 68.868 0.190 0.000 1.156 174 T HN 0.568 nan 8.240 nan 0.000 0.490 175 F N 1.227 121.265 119.950 0.146 0.000 2.573 175 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 175 F C -0.667 175.111 175.800 -0.037 0.000 1.148 175 F CA -0.721 57.298 58.000 0.032 0.000 0.940 175 F CB 1.644 40.678 39.000 0.056 0.000 1.214 175 F HN 0.962 nan 8.300 nan 0.000 0.448 176 R N 7.089 127.220 120.500 -0.615 0.000 2.626 176 R HA 0.615 4.955 4.340 -0.000 0.000 0.274 176 R C -2.282 173.660 176.300 -0.598 0.000 1.031 176 R CA -0.714 55.117 56.100 -0.448 0.000 0.898 176 R CB 1.807 32.010 30.300 -0.161 0.000 1.222 176 R HN 0.822 nan 8.270 nan 0.000 0.455 177 L N 4.828 125.841 121.223 -0.351 0.000 2.307 177 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 177 L C -0.196 176.734 176.870 0.099 0.000 1.023 177 L CA -1.162 53.602 54.840 -0.126 0.000 0.810 177 L CB 1.433 43.511 42.059 0.032 0.000 1.231 177 L HN 0.500 nan 8.230 nan 0.000 0.423 178 L N 1.800 123.057 121.223 0.056 0.000 2.468 178 L HA 0.336 4.676 4.340 -0.000 0.000 0.253 178 L C 1.100 177.824 176.870 -0.243 0.000 1.237 178 L CA 0.460 55.312 54.840 0.020 0.000 0.823 178 L CB 0.189 42.221 42.059 -0.044 0.000 1.124 178 L HN 0.624 nan 8.230 nan 0.000 0.504 179 G N -0.899 107.553 108.800 -0.580 0.000 2.621 179 G HA2 0.162 4.122 3.960 -0.000 0.000 0.271 179 G HA3 0.162 4.122 3.960 -0.000 0.000 0.271 179 G C 0.667 175.037 174.900 -0.883 0.000 1.236 179 G CA -0.168 44.293 45.100 -1.066 0.000 0.958 179 G HN 0.754 nan 8.290 nan 0.000 0.512 180 E N -1.156 118.479 120.200 -0.941 0.000 2.118 180 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 180 E C 2.442 178.766 176.600 -0.460 0.000 0.992 180 E CA 1.332 57.207 56.400 -0.874 0.000 0.804 180 E CB -0.056 29.433 29.700 -0.352 0.000 0.741 180 E HN 0.279 nan 8.360 nan 0.000 0.458 181 V N 1.170 120.858 119.914 -0.376 0.000 2.490 181 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 181 V C 0.702 176.464 176.094 -0.554 0.000 1.061 181 V CA 2.315 64.402 62.300 -0.355 0.000 1.064 181 V CB -0.235 31.451 31.823 -0.228 0.000 0.670 181 V HN 0.217 nan 8.190 nan 0.000 0.461 182 D N -0.596 119.511 120.400 -0.488 0.000 2.336 182 D HA 0.152 4.792 4.640 -0.000 0.000 0.228 182 D C 0.456 176.538 176.300 -0.363 0.000 1.120 182 D CA 0.286 54.021 54.000 -0.442 0.000 0.839 182 D CB -0.620 40.044 40.800 -0.227 0.000 0.932 182 D HN 0.828 nan 8.370 nan 0.000 0.509 183 H N -1.164 117.798 119.070 -0.180 0.000 2.820 183 H HA -0.257 4.298 4.556 -0.000 0.000 0.295 183 H C -0.403 175.100 175.328 0.291 0.000 1.187 183 H CA 0.207 56.273 56.048 0.030 0.000 1.144 183 H CB -2.533 27.073 29.762 -0.261 0.000 1.354 183 H HN 0.123 nan 8.280 nan 0.000 0.395 184 Y N -2.122 118.303 120.300 0.208 0.000 3.305 184 Y HA -0.328 4.222 4.550 -0.000 0.000 0.212 184 Y C 1.273 177.351 175.900 0.297 0.000 1.248 184 Y CA 1.157 59.346 58.100 0.147 0.000 1.359 184 Y CB -1.805 36.679 38.460 0.041 0.000 1.407 184 Y HN 0.727 nan 8.280 nan 0.000 0.572 185 Q N 0.740 120.714 119.800 0.290 0.000 2.304 185 Q HA 0.205 4.545 4.340 -0.000 0.000 0.301 185 Q C 0.037 176.048 176.000 0.018 0.000 1.063 185 Q CA -0.412 55.527 55.803 0.227 0.000 0.947 185 Q CB 0.458 29.256 28.738 0.100 0.000 1.201 185 Q HN 0.420 nan 8.270 nan 0.000 0.389 186 L N 4.134 125.221 121.223 -0.226 0.000 2.360 186 L HA 0.405 4.745 4.340 -0.000 0.000 0.276 186 L C -0.999 175.620 176.870 -0.418 0.000 1.121 186 L CA 0.494 54.926 54.840 -0.681 0.000 0.845 186 L CB 0.731 42.014 42.059 -1.293 0.000 1.143 186 L HN 0.648 nan 8.230 nan 0.000 0.452 187 A N 6.287 128.849 122.820 -0.430 0.000 2.267 187 A HA 0.654 4.974 4.320 -0.000 0.000 0.315 187 A C -1.244 176.181 177.584 -0.266 0.000 1.297 187 A CA -0.500 51.380 52.037 -0.262 0.000 0.865 187 A CB 0.632 19.531 19.000 -0.168 0.000 1.165 187 A HN 0.687 nan 8.150 nan 0.000 0.513 188 L N 2.988 124.117 121.223 -0.157 0.000 2.362 188 L HA 0.766 5.106 4.340 -0.000 0.000 0.275 188 L C 0.664 177.577 176.870 0.073 0.000 0.998 188 L CA 0.136 54.939 54.840 -0.061 0.000 0.820 188 L CB 1.835 43.823 42.059 -0.118 0.000 1.270 188 L HN 0.746 nan 8.230 nan 0.000 0.415 189 G N 2.325 111.224 108.800 0.166 0.000 2.553 189 G HA2 0.488 4.448 3.960 -0.000 0.000 0.278 189 G HA3 0.488 4.448 3.960 -0.000 0.000 0.278 189 G C -0.574 174.509 174.900 0.305 0.000 1.349 189 G CA -0.086 45.136 45.100 0.203 0.000 1.037 189 G HN 0.831 nan 8.290 nan 0.000 0.508 190 K N -0.760 119.792 120.400 0.253 0.000 2.382 190 K HA 0.381 4.701 4.320 -0.000 0.000 0.275 190 K C -0.161 176.621 176.600 0.303 0.000 1.009 190 K CA -0.673 55.776 56.287 0.270 0.000 0.970 190 K CB 0.149 32.750 32.500 0.169 0.000 0.934 190 K HN 0.605 nan 8.250 nan 0.000 0.479 191 F N 3.272 123.310 119.950 0.146 0.000 2.571 191 F HA 0.137 4.664 4.527 -0.000 0.000 0.384 191 F C 1.558 177.319 175.800 -0.065 0.000 1.058 191 F CA 0.755 58.653 58.000 -0.171 0.000 1.200 191 F CB 0.553 39.482 39.000 -0.119 0.000 1.077 191 F HN 0.614 nan 8.300 nan 0.000 0.558 192 S N 3.073 118.388 115.700 -0.641 0.000 2.452 192 S HA 0.188 4.658 4.470 -0.000 0.000 0.225 192 S C 0.290 174.530 174.600 -0.600 0.000 1.057 192 S CA 0.419 58.375 58.200 -0.407 0.000 0.949 192 S CB -0.069 63.017 63.200 -0.191 0.000 0.836 192 S HN 0.796 nan 8.310 nan 0.000 0.518 193 E N -1.022 118.601 120.200 -0.961 0.000 2.403 193 E HA 0.481 4.830 4.350 -0.000 0.000 0.280 193 E C -1.679 174.539 176.600 -0.636 0.000 1.101 193 E CA -0.403 55.596 56.400 -0.670 0.000 0.856 193 E CB 1.126 30.699 29.700 -0.213 0.000 1.303 193 E HN 0.632 nan 8.360 nan 0.000 0.441 194 G N 0.662 109.243 108.800 -0.365 0.000 2.169 194 G HA2 0.138 4.098 3.960 -0.000 0.000 0.286 194 G HA3 0.138 4.098 3.960 -0.000 0.000 0.286 194 G C 0.247 174.911 174.900 -0.394 0.000 1.742 194 G CA 0.112 44.806 45.100 -0.678 0.000 0.904 194 G HN 0.538 nan 8.290 nan 0.000 0.735 195 T N -0.947 113.182 114.554 -0.707 0.000 2.929 195 T HA 0.101 4.451 4.350 -0.000 0.000 0.271 195 T C 2.316 176.957 174.700 -0.099 0.000 1.085 195 T CA 2.086 64.039 62.100 -0.245 0.000 1.125 195 T CB 0.127 68.915 68.868 -0.133 0.000 0.874 195 T HN 1.489 nan 8.240 nan 0.000 0.494 196 A N 1.168 123.904 122.820 -0.139 0.000 2.167 196 A HA 0.568 4.888 4.320 -0.000 0.000 0.214 196 A C 1.568 179.323 177.584 0.285 0.000 1.151 196 A CA 0.538 52.587 52.037 0.020 0.000 0.735 196 A CB -1.181 17.639 19.000 -0.300 0.000 0.802 196 A HN 1.360 nan 8.150 nan 0.000 0.467 197 G N -0.514 108.419 108.800 0.221 0.000 2.796 197 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.226 197 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.226 197 G C -0.683 174.203 174.900 -0.024 0.000 1.381 197 G CA -0.008 45.142 45.100 0.082 0.000 0.867 197 G HN 0.506 nan 8.290 nan 0.000 0.552 198 D N -0.331 119.703 120.400 -0.611 0.000 2.359 198 D HA 0.623 5.262 4.640 -0.000 0.000 0.230 198 D C 0.787 176.933 176.300 -0.257 0.000 1.118 198 D CA 0.184 53.844 54.000 -0.566 0.000 0.844 198 D CB 0.739 41.000 40.800 -0.899 0.000 1.059 198 D HN 0.352 nan 8.370 nan 0.000 0.493 199 S N 3.055 118.520 115.700 -0.391 0.000 2.846 199 S HA 0.100 4.570 4.470 -0.000 0.000 0.249 199 S C 0.794 175.147 174.600 -0.411 0.000 1.028 199 S CA -0.385 57.381 58.200 -0.724 0.000 1.043 199 S CB 0.495 62.742 63.200 -1.588 0.000 0.990 199 S HN 0.426 nan 8.310 nan 0.000 0.564 200 L N 0.640 121.836 121.223 -0.046 0.000 2.717 200 L HA 0.435 4.775 4.340 -0.000 0.000 0.239 200 L C 1.828 178.761 176.870 0.104 0.000 1.086 200 L CA 0.889 55.793 54.840 0.107 0.000 0.897 200 L CB -0.356 41.674 42.059 -0.049 0.000 1.214 200 L HN 0.098 nan 8.230 nan 0.000 0.508 201 S N 0.117 115.899 115.700 0.136 0.000 2.383 201 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 201 S C 1.839 176.462 174.600 0.038 0.000 1.030 201 S CA 1.822 60.095 58.200 0.122 0.000 1.002 201 S CB -0.501 62.799 63.200 0.167 0.000 0.829 201 S HN 0.461 nan 8.310 nan 0.000 0.467 202 L N 1.636 122.848 121.223 -0.018 0.000 2.129 202 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 202 L C 1.907 178.667 176.870 -0.184 0.000 1.087 202 L CA 1.930 56.687 54.840 -0.138 0.000 0.757 202 L CB -0.522 41.380 42.059 -0.262 0.000 0.896 202 L HN 0.398 nan 8.230 nan 0.000 0.434 203 H N -1.692 117.422 119.070 0.073 0.000 2.551 203 H HA 0.189 4.745 4.556 -0.000 0.000 0.266 203 H C 1.103 176.400 175.328 -0.051 0.000 0.964 203 H CA 0.504 56.599 56.048 0.078 0.000 1.180 203 H CB 0.058 29.913 29.762 0.155 0.000 1.408 203 H HN 0.337 nan 8.280 nan 0.000 0.563 204 S N -0.318 115.377 115.700 -0.009 0.000 2.552 204 S HA 0.223 4.693 4.470 -0.000 0.000 0.289 204 S C 1.402 175.977 174.600 -0.041 0.000 1.304 204 S CA 0.874 59.022 58.200 -0.087 0.000 1.063 204 S CB 0.128 63.298 63.200 -0.050 0.000 0.848 204 S HN 0.768 nan 8.310 nan 0.000 0.499 205 G N 4.236 112.996 108.800 -0.067 0.000 2.176 205 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 205 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 205 G C 0.017 174.943 174.900 0.043 0.000 0.979 205 G CA 0.185 45.278 45.100 -0.013 0.000 0.641 205 G HN 0.770 nan 8.290 nan 0.000 0.530 206 R N 1.079 121.627 120.500 0.080 0.000 2.604 206 R HA 0.538 4.878 4.340 -0.000 0.000 0.287 206 R C -2.413 174.081 176.300 0.324 0.000 0.970 206 R CA -1.929 54.288 56.100 0.195 0.000 0.946 206 R CB 1.878 32.328 30.300 0.251 0.000 1.127 206 R HN 0.122 nan 8.270 nan 0.000 0.473 207 P HA -0.019 nan 4.420 nan 0.000 0.272 207 P C -0.796 176.815 177.300 0.518 0.000 1.230 207 P CA -0.178 63.177 63.100 0.426 0.000 0.788 207 P CB 0.533 32.405 31.700 0.285 0.000 0.949 208 F N 0.869 121.044 119.950 0.374 0.000 2.389 208 F HA 0.328 4.855 4.527 -0.000 0.000 0.337 208 F C 0.324 176.332 175.800 0.345 0.000 1.112 208 F CA 0.949 58.973 58.000 0.041 0.000 1.192 208 F CB 0.763 39.698 39.000 -0.108 0.000 1.185 208 F HN 0.133 nan 8.300 nan 0.000 0.552 209 T N 3.460 117.849 114.554 -0.276 0.000 2.881 209 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 209 T C -0.494 174.084 174.700 -0.202 0.000 1.000 209 T CA -0.638 61.456 62.100 -0.010 0.000 0.978 209 T CB 1.415 70.338 68.868 0.091 0.000 0.997 209 T HN 0.758 nan 8.240 nan 0.000 0.443 210 T N -0.327 114.223 114.554 -0.006 0.000 2.858 210 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 210 T C 1.093 175.719 174.700 -0.124 0.000 1.052 210 T CA -0.862 61.160 62.100 -0.132 0.000 1.009 210 T CB 0.662 69.464 68.868 -0.111 0.000 1.241 210 T HN 0.568 nan 8.240 nan 0.000 0.542 211 Y N 0.689 120.908 120.300 -0.134 0.000 2.333 211 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 211 Y C 1.425 177.276 175.900 -0.081 0.000 1.144 211 Y CA 1.359 59.388 58.100 -0.119 0.000 1.228 211 Y CB -0.963 37.336 38.460 -0.268 0.000 0.985 211 Y HN 0.648 nan 8.280 nan 0.000 0.542 212 D N 0.367 120.674 120.400 -0.155 0.000 2.398 212 D HA 0.345 4.985 4.640 -0.000 0.000 0.210 212 D C 0.151 176.374 176.300 -0.128 0.000 1.094 212 D CA 0.374 54.346 54.000 -0.046 0.000 0.839 212 D CB 0.125 40.901 40.800 -0.040 0.000 0.963 212 D HN 0.369 nan 8.370 nan 0.000 0.506 213 A N 0.906 123.614 122.820 -0.186 0.000 2.876 213 A HA 0.300 4.620 4.320 -0.000 0.000 0.309 213 A C -1.346 175.871 177.584 -0.611 0.000 1.168 213 A CA -0.784 51.002 52.037 -0.419 0.000 0.762 213 A CB 0.703 19.441 19.000 -0.436 0.000 1.262 213 A HN -0.020 nan 8.150 nan 0.000 0.435 214 D N 1.367 121.423 120.400 -0.574 0.000 2.339 214 D HA 0.266 4.906 4.640 -0.000 0.000 0.241 214 D C 0.223 176.169 176.300 -0.591 0.000 1.183 214 D CA 0.203 53.951 54.000 -0.419 0.000 0.859 214 D CB 0.415 41.092 40.800 -0.205 0.000 1.067 214 D HN 0.551 nan 8.370 nan 0.000 0.484 215 H N 2.168 121.178 119.070 -0.100 0.000 2.785 215 H HA 0.148 4.704 4.556 -0.000 0.000 0.268 215 H C -0.104 175.218 175.328 -0.009 0.000 1.153 215 H CA -0.393 55.578 56.048 -0.129 0.000 1.111 215 H CB 0.330 29.953 29.762 -0.232 0.000 1.633 215 H HN 0.482 nan 8.280 nan 0.000 0.576 216 D N 0.209 120.665 120.400 0.095 0.000 2.469 216 D HA 0.050 4.690 4.640 -0.000 0.000 0.278 216 D C 1.284 177.640 176.300 0.093 0.000 1.231 216 D CA -0.352 53.730 54.000 0.137 0.000 1.075 216 D CB 0.410 41.308 40.800 0.163 0.000 1.121 216 D HN -0.049 nan 8.370 nan 0.000 0.571 217 S N -2.262 113.495 115.700 0.094 0.000 2.572 217 S HA 0.200 4.670 4.470 -0.000 0.000 0.228 217 S C 0.453 175.074 174.600 0.036 0.000 0.963 217 S CA -0.539 57.698 58.200 0.062 0.000 0.939 217 S CB -0.519 62.720 63.200 0.064 0.000 0.804 217 S HN 0.457 nan 8.310 nan 0.000 0.480 218 S N 1.198 116.913 115.700 0.026 0.000 2.578 218 S HA 0.376 4.846 4.470 -0.000 0.000 0.283 218 S C 0.955 175.552 174.600 -0.006 0.000 1.195 218 S CA -0.572 57.629 58.200 0.001 0.000 1.050 218 S CB 1.068 64.256 63.200 -0.019 0.000 1.012 218 S HN 0.398 nan 8.310 nan 0.000 0.511 219 N N 2.613 121.307 118.700 -0.009 0.000 2.289 219 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 219 N C 0.469 175.968 175.510 -0.019 0.000 1.016 219 N CA 1.120 54.163 53.050 -0.012 0.000 0.872 219 N CB 0.070 38.551 38.487 -0.010 0.000 0.973 219 N HN 0.422 nan 8.380 nan 0.000 0.433 220 S N -0.593 115.092 115.700 -0.024 0.000 2.719 220 S HA 0.215 4.684 4.470 -0.000 0.000 0.285 220 S C -0.371 174.205 174.600 -0.040 0.000 1.137 220 S CA -0.771 57.411 58.200 -0.030 0.000 1.012 220 S CB 0.741 63.921 63.200 -0.033 0.000 1.134 220 S HN 0.312 nan 8.310 nan 0.000 0.544 221 N N 0.381 119.057 118.700 -0.041 0.000 2.462 221 N HA 0.177 4.917 4.740 -0.000 0.000 0.242 221 N C 0.581 176.032 175.510 -0.099 0.000 1.010 221 N CA -0.320 52.701 53.050 -0.049 0.000 0.939 221 N CB 0.327 38.805 38.487 -0.016 0.000 1.127 221 N HN 0.493 nan 8.380 nan 0.000 0.509 222 c N 2.565 121.060 118.600 -0.175 0.000 2.413 222 c HA -0.125 4.445 4.570 -0.000 0.000 0.277 222 c C 2.550 176.308 174.090 -0.552 0.000 1.265 222 c CA 1.265 57.343 56.329 -0.418 0.000 1.752 222 c CB -1.335 40.822 42.510 -0.588 0.000 1.998 222 c HN 0.857 nan 8.230 nan 0.000 0.489 223 A N 0.092 122.734 122.820 -0.296 0.000 1.940 223 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 223 A C 2.267 179.946 177.584 0.158 0.000 1.176 223 A CA 2.201 54.233 52.037 -0.008 0.000 0.631 223 A CB -0.601 18.498 19.000 0.164 0.000 0.814 223 A HN 0.393 nan 8.150 nan 0.000 0.446 224 V N 0.094 120.087 119.914 0.130 0.000 2.323 224 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 224 V C 2.408 178.513 176.094 0.018 0.000 1.041 224 V CA 1.820 64.223 62.300 0.171 0.000 1.025 224 V CB -0.654 31.250 31.823 0.136 0.000 0.656 224 V HN 0.568 nan 8.190 nan 0.000 0.451 225 I N 0.846 121.373 120.570 -0.072 0.000 2.163 225 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 225 I C 2.184 178.226 176.117 -0.125 0.000 1.085 225 I CA 2.120 63.359 61.300 -0.101 0.000 1.347 225 I CB -0.337 37.555 38.000 -0.180 0.000 1.044 225 I HN 0.403 nan 8.210 nan 0.000 0.408 226 V N -3.588 116.166 119.914 -0.266 0.000 3.621 226 V HA 0.137 4.257 4.120 -0.000 0.000 0.285 226 V C 0.888 176.996 176.094 0.024 0.000 1.346 226 V CA -0.046 62.107 62.300 -0.246 0.000 1.104 226 V CB -0.671 30.887 31.823 -0.440 0.000 0.913 226 V HN 0.564 nan 8.190 nan 0.000 0.432 227 H N 0.277 119.256 119.070 -0.152 0.000 2.827 227 H HA -0.110 4.446 4.556 -0.000 0.000 0.330 227 H C 0.319 175.684 175.328 0.060 0.000 1.236 227 H CA 0.772 56.633 56.048 -0.310 0.000 1.165 227 H CB -1.036 28.445 29.762 -0.469 0.000 1.532 227 H HN 0.879 nan 8.280 nan 0.000 0.434 228 G N -0.642 108.313 108.800 0.258 0.000 2.650 228 G HA2 0.773 4.733 3.960 -0.000 0.000 0.310 228 G HA3 0.773 4.733 3.960 -0.000 0.000 0.310 228 G C -1.710 173.337 174.900 0.245 0.000 1.270 228 G CA -0.106 45.169 45.100 0.292 0.000 0.810 228 G HN 0.785 nan 8.290 nan 0.000 0.493 229 A N -1.032 121.772 122.820 -0.026 0.000 2.488 229 A HA 0.825 5.145 4.320 -0.000 0.000 0.298 229 A C -1.418 175.612 177.584 -0.924 0.000 1.044 229 A CA -0.355 51.343 52.037 -0.565 0.000 0.693 229 A CB 1.200 19.502 19.000 -1.165 0.000 1.272 229 A HN 1.348 nan 8.150 nan 0.000 0.402 230 W N 1.868 121.953 121.300 -2.025 0.000 2.882 230 W HA 0.282 4.942 4.660 -0.000 0.000 0.382 230 W C -1.364 174.139 176.519 -1.693 0.000 1.143 230 W CA -0.718 55.453 57.345 -1.957 0.000 1.155 230 W CB 0.679 29.106 29.460 -1.721 0.000 1.466 230 W HN 0.745 nan 8.180 nan 0.000 0.570 231 W N 4.062 124.893 121.300 -0.782 0.000 1.496 231 W HA 0.167 4.827 4.660 -0.000 0.000 0.422 231 W C -0.662 175.909 176.519 0.087 0.000 0.638 231 W CA -0.281 56.906 57.345 -0.262 0.000 2.105 231 W CB -1.129 28.235 29.460 -0.160 0.000 1.639 231 W HN 0.019 nan 8.180 nan 0.000 0.304 232 Y N 0.954 121.424 120.300 0.284 0.000 2.480 232 Y HA 0.130 4.680 4.550 -0.000 0.000 0.338 232 Y C 1.082 177.157 175.900 0.291 0.000 1.220 232 Y CA 0.413 58.726 58.100 0.354 0.000 1.430 232 Y CB 0.433 38.992 38.460 0.165 0.000 1.311 232 Y HN 0.236 nan 8.280 nan 0.000 0.575 233 A N 1.153 124.243 122.820 0.450 0.000 3.152 233 A HA 0.434 4.754 4.320 -0.000 0.000 0.206 233 A C 0.299 177.977 177.584 0.157 0.000 2.224 233 A CA 0.484 52.652 52.037 0.219 0.000 1.378 233 A CB -0.156 18.904 19.000 0.101 0.000 1.222 233 A HN 0.494 nan 8.150 nan 0.000 0.419 234 S N -2.005 113.753 115.700 0.097 0.000 2.512 234 S HA 0.381 4.851 4.470 -0.000 0.000 0.161 234 S C -0.367 174.227 174.600 -0.011 0.000 1.383 234 S CA -0.180 58.038 58.200 0.030 0.000 1.248 234 S CB -0.096 63.113 63.200 0.014 0.000 1.488 234 S HN 0.526 nan 8.310 nan 0.000 0.382 235 c N 1.089 119.673 118.600 -0.027 0.000 2.544 235 c HA 0.539 5.109 4.570 -0.000 0.000 0.475 235 c C -0.298 174.024 174.090 0.387 0.000 1.360 235 c CA -0.059 56.307 56.329 0.061 0.000 2.555 235 c CB -0.218 42.191 42.510 -0.169 0.000 3.012 235 c HN 0.840 nan 8.230 nan 0.000 0.552 236 Y N -1.459 118.970 120.300 0.214 0.000 2.624 236 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 236 Y C 0.260 176.314 175.900 0.256 0.000 1.155 236 Y CA -1.099 57.248 58.100 0.411 0.000 1.046 236 Y CB 0.516 39.229 38.460 0.421 0.000 1.316 236 Y HN -0.231 nan 8.280 nan 0.000 0.457 237 R N 0.981 121.886 120.500 0.675 0.000 2.279 237 R HA 0.258 4.598 4.340 -0.000 0.000 0.195 237 R C -0.423 176.069 176.300 0.319 0.000 0.905 237 R CA 0.807 57.119 56.100 0.354 0.000 1.044 237 R CB 0.720 31.083 30.300 0.106 0.000 1.056 237 R HN 0.797 nan 8.270 nan 0.000 0.535 238 S N -0.003 115.900 115.700 0.339 0.000 2.570 238 S HA 0.473 4.943 4.470 -0.000 0.000 0.286 238 S C -0.576 173.469 174.600 -0.925 0.000 1.099 238 S CA -0.850 57.271 58.200 -0.132 0.000 0.913 238 S CB 2.314 65.460 63.200 -0.090 0.000 1.085 238 S HN 0.051 nan 8.310 nan 0.000 0.480 239 N N 0.534 118.565 118.700 -1.116 0.000 2.620 239 N HA 0.268 5.008 4.740 -0.000 0.000 0.277 239 N C 0.003 174.937 175.510 -0.960 0.000 1.726 239 N CA -0.167 52.004 53.050 -1.464 0.000 0.840 239 N CB -0.234 37.297 38.487 -1.593 0.000 1.379 239 N HN 0.664 nan 8.380 nan 0.000 0.506 240 L N -0.702 119.862 121.223 -1.099 0.000 2.456 240 L HA 0.098 4.438 4.340 -0.000 0.000 0.224 240 L C 0.639 177.362 176.870 -0.245 0.000 1.148 240 L CA 0.595 55.189 54.840 -0.410 0.000 0.825 240 L CB -0.088 41.918 42.059 -0.089 0.000 0.937 240 L HN 0.249 nan 8.230 nan 0.000 0.450 241 N N 0.541 119.104 118.700 -0.229 0.000 2.295 241 N HA 0.103 4.843 4.740 -0.000 0.000 0.221 241 N C 0.765 176.308 175.510 0.056 0.000 1.129 241 N CA 0.142 53.215 53.050 0.038 0.000 0.836 241 N CB 0.408 39.090 38.487 0.326 0.000 1.040 241 N HN 0.184 nan 8.380 nan 0.000 0.494 242 G N -0.055 108.696 108.800 -0.083 0.000 2.588 242 G HA2 0.153 4.113 3.960 -0.000 0.000 0.278 242 G HA3 0.153 4.113 3.960 -0.000 0.000 0.278 242 G C 0.009 174.975 174.900 0.110 0.000 1.307 242 G CA -0.572 44.538 45.100 0.016 0.000 1.016 242 G HN 0.182 nan 8.290 nan 0.000 0.503 243 R N -0.699 119.884 120.500 0.137 0.000 2.449 243 R HA 0.104 4.444 4.340 -0.000 0.000 0.296 243 R C -0.673 175.749 176.300 0.203 0.000 1.047 243 R CA -0.376 55.805 56.100 0.134 0.000 1.018 243 R CB 0.039 30.240 30.300 -0.166 0.000 0.962 243 R HN 0.535 nan 8.270 nan 0.000 0.428 244 Y N 2.714 123.108 120.300 0.157 0.000 2.480 244 Y HA 0.247 4.797 4.550 -0.000 0.000 0.338 244 Y C -0.370 175.706 175.900 0.295 0.000 1.220 244 Y CA 0.635 58.845 58.100 0.182 0.000 1.430 244 Y CB 0.950 39.494 38.460 0.140 0.000 1.311 244 Y HN 0.707 nan 8.280 nan 0.000 0.575 245 A N 4.369 126.983 122.820 -0.342 0.000 2.427 245 A HA 0.478 4.798 4.320 -0.000 0.000 0.298 245 A C 0.139 177.594 177.584 -0.216 0.000 1.036 245 A CA -0.214 51.730 52.037 -0.155 0.000 0.701 245 A CB 0.746 19.614 19.000 -0.219 0.000 1.250 245 A HN 1.070 nan 8.150 nan 0.000 0.412 246 V N 0.223 120.144 119.914 0.011 0.000 3.041 246 V HA 0.291 4.411 4.120 -0.000 0.000 0.260 246 V C 0.660 176.576 176.094 -0.296 0.000 1.105 246 V CA 1.708 64.067 62.300 0.098 0.000 1.125 246 V CB -1.333 30.566 31.823 0.125 0.000 0.730 246 V HN 1.684 nan 8.190 nan 0.000 0.479 247 S N -2.122 113.145 115.700 -0.721 0.000 2.724 247 S HA 0.371 4.840 4.470 -0.000 0.000 0.278 247 S C 0.483 174.449 174.600 -1.056 0.000 1.190 247 S CA 0.034 57.427 58.200 -1.346 0.000 0.860 247 S CB 1.488 64.316 63.200 -0.619 0.000 1.206 247 S HN 0.149 nan 8.310 nan 0.000 0.507 248 E N 0.233 119.957 120.200 -0.793 0.000 2.046 248 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 248 E C 2.274 178.730 176.600 -0.240 0.000 0.982 248 E CA 1.063 57.265 56.400 -0.331 0.000 0.800 248 E CB -0.459 29.160 29.700 -0.135 0.000 0.756 248 E HN 0.699 nan 8.360 nan 0.000 0.449 249 A N 1.094 123.764 122.820 -0.250 0.000 1.997 249 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 249 A C 2.202 179.664 177.584 -0.204 0.000 1.172 249 A CA 1.910 53.836 52.037 -0.185 0.000 0.645 249 A CB -0.519 18.387 19.000 -0.157 0.000 0.813 249 A HN 0.327 nan 8.150 nan 0.000 0.454 250 A N -0.956 121.706 122.820 -0.262 0.000 2.251 250 A HA 0.599 4.919 4.320 -0.000 0.000 0.209 250 A C 1.263 178.586 177.584 -0.434 0.000 1.187 250 A CA 0.658 52.526 52.037 -0.282 0.000 0.823 250 A CB -0.849 18.009 19.000 -0.235 0.000 0.846 250 A HN 1.105 nan 8.150 nan 0.000 0.486 251 A N 1.091 123.698 122.820 -0.355 0.000 2.561 251 A HA 0.365 4.685 4.320 -0.000 0.000 0.234 251 A C 0.101 177.432 177.584 -0.421 0.000 1.055 251 A CA 0.080 51.906 52.037 -0.351 0.000 0.756 251 A CB -0.173 18.717 19.000 -0.184 0.000 0.986 251 A HN 0.578 nan 8.150 nan 0.000 0.505 252 H N 1.750 120.773 119.070 -0.077 0.000 2.488 252 H HA 0.216 4.772 4.556 -0.000 0.000 0.347 252 H C 0.605 175.856 175.328 -0.128 0.000 1.174 252 H CA -0.759 55.238 56.048 -0.085 0.000 1.307 252 H CB 0.926 30.661 29.762 -0.044 0.000 1.517 252 H HN 0.660 nan 8.280 nan 0.000 0.554 253 K N 1.296 121.654 120.400 -0.070 0.000 2.074 253 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 253 K C -0.013 176.375 176.600 -0.353 0.000 1.048 253 K CA 1.474 57.582 56.287 -0.298 0.000 0.926 253 K CB -0.108 32.129 32.500 -0.438 0.000 0.713 253 K HN 0.433 nan 8.250 nan 0.000 0.444 254 Y N -0.420 119.930 120.300 0.083 0.000 2.328 254 Y HA 0.505 5.055 4.550 -0.000 0.000 0.333 254 Y C 0.833 176.820 175.900 0.146 0.000 0.958 254 Y CA -0.675 57.523 58.100 0.165 0.000 1.167 254 Y CB 1.999 40.571 38.460 0.186 0.000 1.151 254 Y HN 0.022 nan 8.280 nan 0.000 0.470 255 G N 1.655 110.626 108.800 0.286 0.000 3.058 255 G HA2 0.465 4.425 3.960 -0.000 0.000 0.282 255 G HA3 0.465 4.425 3.960 -0.000 0.000 0.282 255 G C -1.004 173.937 174.900 0.068 0.000 1.248 255 G CA -1.036 44.169 45.100 0.175 0.000 0.822 255 G HN 0.467 nan 8.290 nan 0.000 0.579 256 I N 2.351 122.945 120.570 0.040 0.000 2.455 256 I HA 0.163 4.333 4.170 -0.000 0.000 0.303 256 I C -0.774 175.425 176.117 0.137 0.000 1.180 256 I CA 0.160 61.463 61.300 0.004 0.000 1.469 256 I CB -0.334 37.658 38.000 -0.014 0.000 1.480 256 I HN 0.075 nan 8.210 nan 0.000 0.669 257 D N 5.060 125.527 120.400 0.112 0.000 2.342 257 D HA 0.346 4.986 4.640 -0.000 0.000 0.243 257 D C -1.083 175.455 176.300 0.397 0.000 1.019 257 D CA -0.288 53.887 54.000 0.291 0.000 0.864 257 D CB 2.435 43.438 40.800 0.339 0.000 1.315 257 D HN 0.386 nan 8.370 nan 0.000 0.468 258 W N 2.079 123.565 121.300 0.309 0.000 2.521 258 W HA 0.406 5.066 4.660 -0.000 0.000 0.310 258 W C 0.104 176.773 176.519 0.251 0.000 1.000 258 W CA -0.728 56.763 57.345 0.243 0.000 1.353 258 W CB 1.578 31.147 29.460 0.181 0.000 1.276 258 W HN 0.549 nan 8.180 nan 0.000 0.417 259 A N 2.670 125.540 122.820 0.084 0.000 1.940 259 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 259 A C 2.002 179.637 177.584 0.086 0.000 1.176 259 A CA 2.514 54.609 52.037 0.097 0.000 0.631 259 A CB -0.566 18.458 19.000 0.039 0.000 0.814 259 A HN 0.642 nan 8.150 nan 0.000 0.446 260 S N -1.131 114.581 115.700 0.020 0.000 2.562 260 S HA 0.275 4.745 4.470 -0.000 0.000 0.221 260 S C 1.478 176.221 174.600 0.238 0.000 0.975 260 S CA 0.755 59.005 58.200 0.084 0.000 0.918 260 S CB -0.274 62.926 63.200 0.001 0.000 0.772 260 S HN 0.615 nan 8.310 nan 0.000 0.531 261 G N 2.050 111.106 108.800 0.427 0.000 2.593 261 G HA2 0.210 4.170 3.960 -0.000 0.000 0.212 261 G HA3 0.210 4.170 3.960 -0.000 0.000 0.212 261 G C 1.250 176.309 174.900 0.265 0.000 1.934 261 G CA -0.498 44.855 45.100 0.423 0.000 0.861 261 G HN 0.383 nan 8.290 nan 0.000 0.629 262 R N 0.489 121.147 120.500 0.264 0.000 2.297 262 R HA 0.305 4.645 4.340 -0.000 0.000 0.197 262 R C 1.004 177.375 176.300 0.118 0.000 0.943 262 R CA 0.558 56.691 56.100 0.054 0.000 1.038 262 R CB 0.036 30.225 30.300 -0.184 0.000 0.957 262 R HN 0.693 nan 8.270 nan 0.000 0.484 263 G N 0.820 109.746 108.800 0.210 0.000 2.699 263 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 263 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 263 G C -0.327 174.717 174.900 0.240 0.000 1.301 263 G CA -0.811 44.418 45.100 0.214 0.000 0.816 263 G HN 0.002 nan 8.290 nan 0.000 0.595 264 V N 1.574 121.596 119.914 0.179 0.000 2.617 264 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 264 V C 2.018 178.119 176.094 0.010 0.000 1.040 264 V CA 2.153 64.541 62.300 0.146 0.000 1.149 264 V CB 0.515 32.367 31.823 0.047 0.000 0.914 264 V HN 2.845 nan 8.190 nan 0.000 0.487 265 G N 3.484 112.264 108.800 -0.033 0.000 2.157 265 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 265 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 265 G C 0.069 174.684 174.900 -0.475 0.000 0.979 265 G CA 0.097 45.034 45.100 -0.273 0.000 0.650 265 G HN 0.850 nan 8.290 nan 0.000 0.529 266 H N 0.737 119.809 119.070 0.004 0.000 2.716 266 H HA 0.334 4.889 4.556 -0.000 0.000 0.260 266 H C -2.511 172.733 175.328 -0.140 0.000 1.280 266 H CA -0.999 55.021 56.048 -0.048 0.000 1.506 266 H CB 2.098 31.823 29.762 -0.062 0.000 1.514 266 H HN 0.321 nan 8.280 nan 0.000 0.502 267 P HA 0.207 nan 4.420 nan 0.000 0.279 267 P C -0.638 176.368 177.300 -0.490 0.000 1.276 267 P CA -0.476 62.558 63.100 -0.110 0.000 0.801 267 P CB 1.557 33.269 31.700 0.020 0.000 1.127 268 Y N -1.156 118.958 120.300 -0.309 0.000 2.487 268 Y HA 0.430 4.980 4.550 -0.000 0.000 0.337 268 Y C 2.114 177.643 175.900 -0.619 0.000 1.076 268 Y CA -0.456 57.332 58.100 -0.520 0.000 1.115 268 Y CB 1.657 39.946 38.460 -0.285 0.000 1.235 268 Y HN 0.279 nan 8.280 nan 0.000 0.468 269 R N 0.696 120.869 120.500 -0.546 0.000 2.100 269 R HA 0.218 4.558 4.340 -0.000 0.000 0.220 269 R C -0.336 176.009 176.300 0.075 0.000 1.091 269 R CA 0.918 56.896 56.100 -0.203 0.000 0.986 269 R CB 0.362 30.609 30.300 -0.089 0.000 0.888 269 R HN 0.691 nan 8.270 nan 0.000 0.444 270 R N -0.372 120.127 120.500 -0.002 0.000 2.673 270 R HA 0.495 4.835 4.340 -0.000 0.000 0.281 270 R C -1.692 174.548 176.300 -0.100 0.000 0.991 270 R CA -0.853 55.243 56.100 -0.007 0.000 0.896 270 R CB 2.927 33.211 30.300 -0.027 0.000 1.201 270 R HN -0.099 nan 8.270 nan 0.000 0.457 271 V N 2.330 122.164 119.914 -0.134 0.000 2.971 271 V HA 0.574 4.694 4.120 -0.000 0.000 0.309 271 V C -0.742 175.203 176.094 -0.247 0.000 1.130 271 V CA -0.885 61.283 62.300 -0.220 0.000 0.964 271 V CB 2.560 34.264 31.823 -0.198 0.000 1.029 271 V HN 0.672 nan 8.190 nan 0.000 0.427 272 R N 3.822 124.145 120.500 -0.294 0.000 2.673 272 R HA 0.754 5.094 4.340 -0.000 0.000 0.281 272 R C -1.430 174.642 176.300 -0.380 0.000 0.991 272 R CA -0.767 55.128 56.100 -0.342 0.000 0.896 272 R CB 2.580 32.687 30.300 -0.322 0.000 1.201 272 R HN 0.613 nan 8.270 nan 0.000 0.457 273 M N 3.718 123.009 119.600 -0.515 0.000 2.311 273 M HA 0.548 5.028 4.480 -0.000 0.000 0.325 273 M C -0.847 174.997 176.300 -0.761 0.000 1.061 273 M CA -0.390 54.514 55.300 -0.660 0.000 0.957 273 M CB 2.107 34.179 32.600 -0.881 0.000 1.646 273 M HN 0.388 nan 8.290 nan 0.000 0.434 274 M N 4.003 123.416 119.600 -0.313 0.000 2.433 274 M HA 0.681 5.161 4.480 -0.000 0.000 0.290 274 M C -1.456 175.113 176.300 0.449 0.000 1.173 274 M CA -0.571 54.767 55.300 0.063 0.000 0.905 274 M CB 2.643 35.206 32.600 -0.061 0.000 1.692 274 M HN 0.582 nan 8.290 nan 0.000 0.462 275 L N 1.231 122.829 121.223 0.625 0.000 2.354 275 L HA 0.811 5.151 4.340 -0.000 0.000 0.264 275 L C -0.519 176.676 176.870 0.541 0.000 1.008 275 L CA -0.726 54.498 54.840 0.640 0.000 0.819 275 L CB 2.581 44.928 42.059 0.482 0.000 1.339 275 L HN 0.768 nan 8.230 nan 0.000 0.420 276 R N 0.000 120.633 120.500 0.222 0.000 2.786 276 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 276 R CA 0.000 55.924 56.100 -0.293 0.000 0.921 276 R CB 0.000 29.644 30.300 -1.093 0.000 0.687 276 R HN 0.000 nan 8.270 nan 0.000 0.535