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 1pvh_1_B DATA FIRST_RESID 12 DATA SEQUENCE cAIRHPcHNN LMNQIRSQLA QLNGSANALF ILYYTAQGEP FPNNLDKLcG DATA SEQUENCE PNVTDFPPFH ANGTEKAKLV ELYRIVVYLG TSLGNITRDQ KILNPSALSL DATA SEQUENCE HSKLNATADI LRGLLSNVLc RLcSKYHVGH VDVTYGPDTS GKDVFQKKKL DATA SEQUENCE GcQLLGKYKQ IIAVLAQAF 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 12 c HA 0.000 nan 4.570 nan 0.000 0.325 12 c C 0.000 174.102 174.090 0.020 0.000 1.270 12 c CA 0.000 56.349 56.329 0.034 0.000 1.963 12 c CB 0.000 42.536 42.510 0.044 0.000 2.134 13 A N 1.130 123.959 122.820 0.015 0.000 2.409 13 A HA 0.684 5.004 4.320 0.000 0.000 0.267 13 A C -0.384 177.193 177.584 -0.011 0.000 1.127 13 A CA 0.582 52.621 52.037 0.004 0.000 0.795 13 A CB 0.306 19.309 19.000 0.005 0.000 1.061 13 A HN 0.598 nan 8.150 nan 0.000 0.502 14 I N 2.286 122.843 120.570 -0.022 0.000 2.562 14 I HA 0.355 4.526 4.170 0.000 0.000 0.301 14 I C 1.066 177.144 176.117 -0.063 0.000 1.003 14 I CA -0.688 60.577 61.300 -0.058 0.000 1.127 14 I CB 1.992 39.963 38.000 -0.050 0.000 1.304 14 I HN 0.837 nan 8.210 nan 0.000 0.446 15 R N 4.356 124.777 120.500 -0.131 0.000 2.312 15 R HA 0.205 4.546 4.340 0.000 0.000 0.205 15 R C -0.215 176.103 176.300 0.031 0.000 0.904 15 R CA 0.175 56.240 56.100 -0.057 0.000 1.052 15 R CB 0.144 30.424 30.300 -0.033 0.000 1.014 15 R HN 0.714 nan 8.270 nan 0.000 0.503 16 H N -2.277 116.803 119.070 0.016 0.000 2.901 16 H HA 0.174 4.730 4.556 0.000 0.000 0.267 16 H C -3.260 172.081 175.328 0.022 0.000 1.434 16 H CA -1.761 54.297 56.048 0.017 0.000 1.215 16 H CB 0.030 29.802 29.762 0.015 0.000 1.825 16 H HN -0.279 nan 8.280 nan 0.000 0.470 17 P HA 0.036 nan 4.420 nan 0.000 0.261 17 P C 0.057 177.456 177.300 0.164 0.000 1.183 17 P CA 0.106 63.293 63.100 0.144 0.000 0.761 17 P CB 0.128 31.904 31.700 0.126 0.000 0.785 18 c N 2.963 121.604 118.600 0.070 0.000 2.689 18 c HA 0.060 4.630 4.570 0.000 0.000 0.409 18 c C 1.258 175.428 174.090 0.134 0.000 1.293 18 c CA 0.048 56.421 56.329 0.073 0.000 2.136 18 c CB -1.081 41.448 42.510 0.031 0.000 2.719 18 c HN 0.606 nan 8.230 nan 0.000 0.644 19 H N 2.434 121.525 119.070 0.034 0.000 2.771 19 H HA 0.124 4.680 4.556 0.000 0.000 0.364 19 H C 1.245 176.578 175.328 0.009 0.000 1.133 19 H CA 0.550 56.616 56.048 0.029 0.000 1.423 19 H CB 0.659 30.437 29.762 0.026 0.000 1.425 19 H HN 0.715 nan 8.280 nan 0.000 0.606 20 N N 2.063 120.448 118.700 -0.526 0.000 2.268 20 N HA -0.060 4.680 4.740 0.000 0.000 0.204 20 N C -0.220 175.077 175.510 -0.356 0.000 1.124 20 N CA 0.027 52.865 53.050 -0.353 0.000 0.838 20 N CB -0.001 38.331 38.487 -0.258 0.000 0.994 20 N HN 0.469 nan 8.380 nan 0.000 0.489 21 N N 0.004 118.458 118.700 -0.409 0.000 2.451 21 N HA 0.184 4.924 4.740 0.000 0.000 0.271 21 N C 0.550 176.107 175.510 0.077 0.000 1.410 21 N CA -0.281 52.711 53.050 -0.097 0.000 0.884 21 N CB 0.094 38.568 38.487 -0.022 0.000 1.332 21 N HN -0.094 nan 8.380 nan 0.000 0.498 22 L N 0.518 121.773 121.223 0.052 0.000 1.990 22 L HA -0.100 4.240 4.340 0.000 0.000 0.213 22 L C 2.009 178.892 176.870 0.021 0.000 1.072 22 L CA 1.599 56.474 54.840 0.059 0.000 0.755 22 L CB -0.647 41.425 42.059 0.022 0.000 0.889 22 L HN 0.393 nan 8.230 nan 0.000 0.432 23 M N -0.956 118.648 119.600 0.007 0.000 2.149 23 M HA -0.183 4.297 4.480 0.000 0.000 0.261 23 M C 1.949 178.260 176.300 0.017 0.000 1.064 23 M CA 1.266 56.569 55.300 0.005 0.000 1.102 23 M CB -1.366 31.254 32.600 0.033 0.000 1.369 23 M HN 0.336 nan 8.290 nan 0.000 0.408 24 N N 0.120 118.838 118.700 0.031 0.000 2.270 24 N HA -0.111 4.630 4.740 0.000 0.000 0.181 24 N C 1.737 177.267 175.510 0.033 0.000 1.016 24 N CA 0.955 54.028 53.050 0.037 0.000 0.870 24 N CB -0.115 38.397 38.487 0.042 0.000 0.979 24 N HN 0.540 nan 8.380 nan 0.000 0.431 25 Q N 0.296 120.119 119.800 0.038 0.000 2.083 25 Q HA -0.022 4.318 4.340 0.000 0.000 0.198 25 Q C 2.196 178.192 176.000 -0.006 0.000 0.969 25 Q CA 0.916 56.734 55.803 0.025 0.000 0.838 25 Q CB -0.062 28.701 28.738 0.041 0.000 0.900 25 Q HN 0.495 nan 8.270 nan 0.000 0.436 26 I N -1.556 118.994 120.570 -0.033 0.000 2.493 26 I HA -0.188 3.982 4.170 0.000 0.000 0.254 26 I C 2.279 178.356 176.117 -0.066 0.000 1.160 26 I CA 1.233 62.484 61.300 -0.081 0.000 1.445 26 I CB -0.100 37.797 38.000 -0.171 0.000 1.086 26 I HN -0.049 nan 8.210 nan 0.000 0.433 27 R N 0.880 121.364 120.500 -0.026 0.000 2.073 27 R HA -0.098 4.242 4.340 0.000 0.000 0.234 27 R C 2.418 178.732 176.300 0.022 0.000 1.134 27 R CA 1.801 57.915 56.100 0.023 0.000 0.952 27 R CB -0.226 30.105 30.300 0.052 0.000 0.850 27 R HN 0.441 nan 8.270 nan 0.000 0.433 28 S N 0.504 116.213 115.700 0.015 0.000 2.399 28 S HA -0.159 4.311 4.470 0.000 0.000 0.231 28 S C 1.749 176.353 174.600 0.008 0.000 1.022 28 S CA 1.170 59.378 58.200 0.014 0.000 0.983 28 S CB -0.064 63.144 63.200 0.012 0.000 0.803 28 S HN 0.420 nan 8.310 nan 0.000 0.480 29 Q N 0.374 120.172 119.800 -0.003 0.000 2.123 29 Q HA 0.058 4.398 4.340 0.000 0.000 0.199 29 Q C 2.134 178.136 176.000 0.004 0.000 0.966 29 Q CA 0.881 56.681 55.803 -0.006 0.000 0.845 29 Q CB -0.267 28.456 28.738 -0.024 0.000 0.907 29 Q HN 0.462 nan 8.270 nan 0.000 0.439 30 L N 0.222 121.447 121.223 0.003 0.000 2.056 30 L HA -0.150 4.190 4.340 0.000 0.000 0.207 30 L C 2.537 179.422 176.870 0.025 0.000 1.078 30 L CA 0.893 55.746 54.840 0.021 0.000 0.749 30 L CB -0.583 41.502 42.059 0.043 0.000 0.901 30 L HN 0.206 nan 8.230 nan 0.000 0.433 31 A N -0.462 122.373 122.820 0.024 0.000 1.883 31 A HA -0.312 4.008 4.320 0.000 0.000 0.217 31 A C 2.257 179.849 177.584 0.014 0.000 1.186 31 A CA 2.019 54.067 52.037 0.018 0.000 0.624 31 A CB -0.648 18.364 19.000 0.020 0.000 0.822 31 A HN 0.492 nan 8.150 nan 0.000 0.444 32 Q N -1.137 118.673 119.800 0.018 0.000 2.096 32 Q HA -0.188 4.153 4.340 0.000 0.000 0.204 32 Q C 1.924 177.943 176.000 0.033 0.000 0.982 32 Q CA 1.504 57.320 55.803 0.021 0.000 0.850 32 Q CB -0.179 28.570 28.738 0.018 0.000 0.901 32 Q HN 0.466 nan 8.270 nan 0.000 0.422 33 L N 1.264 122.515 121.223 0.047 0.000 1.976 33 L HA -0.195 4.145 4.340 0.000 0.000 0.209 33 L C 2.124 179.009 176.870 0.026 0.000 1.071 33 L CA 2.007 56.902 54.840 0.092 0.000 0.746 33 L CB -1.614 40.529 42.059 0.139 0.000 0.890 33 L HN 0.412 nan 8.230 nan 0.000 0.432 34 N N -0.699 117.988 118.700 -0.022 0.000 2.137 34 N HA -0.180 4.560 4.740 0.000 0.000 0.190 34 N C 1.606 177.083 175.510 -0.055 0.000 1.017 34 N CA 1.072 54.077 53.050 -0.076 0.000 0.859 34 N CB -0.102 38.355 38.487 -0.050 0.000 1.002 34 N HN 0.406 nan 8.380 nan 0.000 0.428 35 G N -1.037 107.752 108.800 -0.018 0.000 2.848 35 G HA2 -0.052 3.908 3.960 0.000 0.000 0.208 35 G HA3 -0.052 3.908 3.960 0.000 0.000 0.208 35 G C 0.920 175.821 174.900 0.002 0.000 1.152 35 G CA 0.692 45.787 45.100 -0.009 0.000 0.789 35 G HN 0.456 nan 8.290 nan 0.000 0.531 36 S N -1.982 113.724 115.700 0.011 0.000 2.817 36 S HA 0.507 4.977 4.470 0.000 0.000 0.262 36 S C 1.877 176.509 174.600 0.054 0.000 1.051 36 S CA 0.795 59.014 58.200 0.033 0.000 1.185 36 S CB 0.521 63.749 63.200 0.046 0.000 1.152 36 S HN 0.312 nan 8.310 nan 0.000 0.653 37 A N 3.197 126.023 122.820 0.010 0.000 1.898 37 A HA -0.041 4.279 4.320 0.000 0.000 0.216 37 A C 2.154 179.766 177.584 0.048 0.000 1.181 37 A CA 1.470 53.500 52.037 -0.012 0.000 0.620 37 A CB -0.811 17.974 19.000 -0.359 0.000 0.819 37 A HN 0.531 nan 8.150 nan 0.000 0.442 38 N N 0.345 119.055 118.700 0.017 0.000 2.166 38 N HA -0.129 4.611 4.740 0.000 0.000 0.186 38 N C 1.883 177.465 175.510 0.120 0.000 1.019 38 N CA 1.452 54.548 53.050 0.076 0.000 0.856 38 N CB -0.248 38.260 38.487 0.035 0.000 0.993 38 N HN 0.418 nan 8.380 nan 0.000 0.426 39 A N 0.747 123.607 122.820 0.067 0.000 1.969 39 A HA -0.082 4.238 4.320 0.000 0.000 0.218 39 A C 2.168 179.772 177.584 0.033 0.000 1.169 39 A CA 0.700 52.758 52.037 0.035 0.000 0.635 39 A CB -0.497 18.514 19.000 0.019 0.000 0.810 39 A HN 0.287 nan 8.150 nan 0.000 0.445 40 L N -1.615 119.662 121.223 0.090 0.000 2.056 40 L HA -0.016 4.324 4.340 0.000 0.000 0.207 40 L C 2.123 179.061 176.870 0.113 0.000 1.078 40 L CA 1.962 56.864 54.840 0.104 0.000 0.749 40 L CB -0.828 41.336 42.059 0.175 0.000 0.901 40 L HN 0.413 nan 8.230 nan 0.000 0.433 41 F N 0.122 120.096 119.950 0.040 0.000 2.046 41 F HA -0.254 4.274 4.527 0.000 0.000 0.297 41 F C 2.301 178.049 175.800 -0.086 0.000 1.123 41 F CA 1.861 59.901 58.000 0.067 0.000 1.199 41 F CB -0.361 38.696 39.000 0.095 0.000 0.972 41 F HN 0.034 nan 8.300 nan 0.000 0.474 42 I N 0.516 120.945 120.570 -0.236 0.000 2.151 42 I HA -0.338 3.832 4.170 0.000 0.000 0.243 42 I C 2.700 178.346 176.117 -0.784 0.000 1.080 42 I CA 1.461 62.304 61.300 -0.763 0.000 1.339 42 I CB -1.702 36.127 38.000 -0.285 0.000 1.039 42 I HN 0.306 nan 8.210 nan 0.000 0.409 43 L N -0.797 120.211 121.223 -0.358 0.000 2.042 43 L HA -0.290 4.050 4.340 0.000 0.000 0.210 43 L C 2.745 179.445 176.870 -0.285 0.000 1.076 43 L CA 1.673 56.355 54.840 -0.263 0.000 0.749 43 L CB -0.594 41.387 42.059 -0.129 0.000 0.893 43 L HN 0.203 nan 8.230 nan 0.000 0.432 44 Y N 0.399 120.481 120.300 -0.363 0.000 2.089 44 Y HA -0.365 4.186 4.550 0.000 0.000 0.282 44 Y C 2.686 178.393 175.900 -0.321 0.000 1.139 44 Y CA 2.211 60.126 58.100 -0.310 0.000 1.123 44 Y CB -0.651 37.658 38.460 -0.251 0.000 0.980 44 Y HN 0.317 nan 8.280 nan 0.000 0.493 45 Y N -1.892 118.206 120.300 -0.336 0.000 2.224 45 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 45 Y C 2.274 178.008 175.900 -0.277 0.000 1.146 45 Y CA 1.462 59.350 58.100 -0.353 0.000 1.182 45 Y CB -1.807 36.506 38.460 -0.245 0.000 0.983 45 Y HN -0.059 nan 8.280 nan 0.000 0.524 46 T N 0.799 115.247 114.554 -0.176 0.000 2.803 46 T HA -0.122 4.228 4.350 0.000 0.000 0.269 46 T C 2.064 176.680 174.700 -0.139 0.000 1.052 46 T CA 1.545 63.600 62.100 -0.075 0.000 1.136 46 T CB -0.580 68.169 68.868 -0.199 0.000 0.864 46 T HN 0.617 nan 8.240 nan 0.000 0.467 47 A N 0.647 123.307 122.820 -0.266 0.000 2.123 47 A HA 0.018 4.339 4.320 0.000 0.000 0.214 47 A C 2.266 179.668 177.584 -0.305 0.000 1.152 47 A CA 0.568 52.438 52.037 -0.278 0.000 0.728 47 A CB -0.128 18.671 19.000 -0.336 0.000 0.814 47 A HN 0.290 nan 8.150 nan 0.000 0.464 48 Q N -0.577 118.984 119.800 -0.399 0.000 2.212 48 Q HA 0.232 4.573 4.340 0.000 0.000 0.199 48 Q C 1.301 177.227 176.000 -0.122 0.000 0.950 48 Q CA 0.836 56.389 55.803 -0.418 0.000 0.863 48 Q CB -0.662 27.540 28.738 -0.894 0.000 0.944 48 Q HN 0.819 nan 8.270 nan 0.000 0.465 49 G N 1.371 110.159 108.800 -0.020 0.000 2.741 49 G HA2 -0.216 3.744 3.960 0.000 0.000 0.222 49 G HA3 -0.216 3.744 3.960 0.000 0.000 0.222 49 G C -0.607 174.411 174.900 0.198 0.000 1.364 49 G CA -0.489 44.656 45.100 0.075 0.000 0.866 49 G HN 0.130 nan 8.290 nan 0.000 0.555 50 E N 1.276 121.566 120.200 0.149 0.000 2.437 50 E HA 0.179 4.529 4.350 0.000 0.000 0.263 50 E C -1.045 175.692 176.600 0.227 0.000 1.030 50 E CA -0.157 56.332 56.400 0.148 0.000 0.934 50 E CB 0.824 30.570 29.700 0.077 0.000 0.943 50 E HN 0.385 nan 8.360 nan 0.000 0.444 51 P HA 0.126 nan 4.420 nan 0.000 0.254 51 P C 0.529 177.795 177.300 -0.057 0.000 1.620 51 P CA 0.104 63.212 63.100 0.015 0.000 1.050 51 P CB -0.032 31.632 31.700 -0.060 0.000 1.539 52 F N 1.314 121.290 119.950 0.043 0.000 2.149 52 F HA 0.090 4.618 4.527 0.000 0.000 0.294 52 F C -0.279 175.458 175.800 -0.105 0.000 1.095 52 F CA 0.963 58.959 58.000 -0.006 0.000 1.276 52 F CB -2.234 36.766 39.000 -0.000 0.000 1.023 52 F HN 0.068 nan 8.300 nan 0.000 0.480 53 P HA -0.164 nan 4.420 nan 0.000 0.216 53 P C 0.975 178.207 177.300 -0.114 0.000 1.153 53 P CA 1.643 64.699 63.100 -0.073 0.000 0.858 53 P CB -0.036 31.715 31.700 0.084 0.000 0.789 54 N N -1.436 117.240 118.700 -0.039 0.000 2.409 54 N HA -0.018 4.723 4.740 0.000 0.000 0.179 54 N C 0.318 175.796 175.510 -0.053 0.000 1.032 54 N CA 0.812 53.837 53.050 -0.040 0.000 0.898 54 N CB -0.418 38.059 38.487 -0.017 0.000 0.971 54 N HN 0.227 nan 8.380 nan 0.000 0.441 55 N N 0.937 119.597 118.700 -0.067 0.000 2.610 55 N HA 0.202 4.942 4.740 0.000 0.000 0.309 55 N C 1.066 176.544 175.510 -0.053 0.000 1.536 55 N CA -0.053 52.959 53.050 -0.063 0.000 0.954 55 N CB 0.705 39.144 38.487 -0.080 0.000 1.310 55 N HN 0.146 nan 8.380 nan 0.000 0.502 56 L N -0.038 121.150 121.223 -0.059 0.000 2.042 56 L HA -0.169 4.171 4.340 0.000 0.000 0.210 56 L C 1.569 178.473 176.870 0.055 0.000 1.076 56 L CA 1.274 56.110 54.840 -0.008 0.000 0.749 56 L CB -0.185 41.842 42.059 -0.053 0.000 0.893 56 L HN 0.137 nan 8.230 nan 0.000 0.432 57 D N 0.464 120.876 120.400 0.021 0.000 2.178 57 D HA -0.167 4.473 4.640 0.000 0.000 0.201 57 D C 1.773 178.088 176.300 0.025 0.000 0.980 57 D CA 1.370 55.383 54.000 0.022 0.000 0.842 57 D CB 0.015 40.818 40.800 0.004 0.000 0.948 57 D HN 0.431 nan 8.370 nan 0.000 0.472 58 K N -0.373 120.038 120.400 0.017 0.000 2.358 58 K HA 0.254 4.575 4.320 0.000 0.000 0.200 58 K C 1.601 178.218 176.600 0.029 0.000 1.030 58 K CA -0.082 56.217 56.287 0.020 0.000 1.097 58 K CB 1.167 33.672 32.500 0.009 0.000 0.862 58 K HN 0.034 nan 8.250 nan 0.000 0.534 59 L N -0.569 120.672 121.223 0.029 0.000 2.781 59 L HA 0.156 4.496 4.340 0.000 0.000 0.245 59 L C 0.333 177.309 176.870 0.176 0.000 1.118 59 L CA 0.092 54.952 54.840 0.033 0.000 0.918 59 L CB 1.050 43.006 42.059 -0.171 0.000 1.246 59 L HN 0.108 nan 8.230 nan 0.000 0.526 60 c N 0.341 119.061 118.600 0.200 0.000 3.151 60 c HA 0.459 5.029 4.570 0.000 0.000 0.249 60 c C 1.136 175.367 174.090 0.236 0.000 2.249 60 c CA -1.167 55.353 56.329 0.317 0.000 1.517 60 c CB -0.414 42.402 42.510 0.510 0.000 2.989 60 c HN 0.370 nan 8.230 nan 0.000 0.476 61 G N 1.531 110.401 108.800 0.118 0.000 2.562 61 G HA2 0.526 4.486 3.960 0.000 0.000 0.275 61 G HA3 0.526 4.486 3.960 0.000 0.000 0.275 61 G C -2.756 172.147 174.900 0.007 0.000 1.196 61 G CA -0.809 44.315 45.100 0.040 0.000 0.908 61 G HN 0.185 nan 8.290 nan 0.000 0.524 62 P HA 0.162 nan 4.420 nan 0.000 0.225 62 P C -0.822 176.420 177.300 -0.097 0.000 1.830 62 P CA -0.753 62.286 63.100 -0.102 0.000 1.051 62 P CB -0.415 31.201 31.700 -0.140 0.000 1.929 63 N N -0.054 118.609 118.700 -0.061 0.000 2.401 63 N HA 0.066 4.806 4.740 0.000 0.000 0.255 63 N C 0.170 175.644 175.510 -0.060 0.000 1.110 63 N CA -0.642 52.385 53.050 -0.039 0.000 0.949 63 N CB 0.460 38.954 38.487 0.011 0.000 1.110 63 N HN -0.134 nan 8.380 nan 0.000 0.490 64 V N 2.148 122.024 119.914 -0.063 0.000 3.297 64 V HA -0.114 4.007 4.120 0.000 0.000 0.357 64 V C 1.265 177.394 176.094 0.060 0.000 1.238 64 V CA 0.275 62.559 62.300 -0.026 0.000 1.454 64 V CB -2.404 29.414 31.823 -0.008 0.000 1.159 64 V HN 0.817 nan 8.190 nan 0.000 0.435 65 T N 2.143 116.740 114.554 0.072 0.000 2.140 65 T HA -0.304 4.046 4.350 0.000 0.000 0.191 65 T C 1.338 176.087 174.700 0.081 0.000 1.738 65 T CA 2.162 64.313 62.100 0.086 0.000 1.187 65 T CB -0.354 68.586 68.868 0.119 0.000 0.864 65 T HN 0.783 nan 8.240 nan 0.000 0.385 66 D N 0.263 120.717 120.400 0.089 0.000 2.369 66 D HA 0.108 4.748 4.640 0.000 0.000 0.211 66 D C 0.420 176.670 176.300 -0.084 0.000 1.077 66 D CA -0.505 53.520 54.000 0.042 0.000 0.842 66 D CB -0.874 39.982 40.800 0.094 0.000 0.947 66 D HN 0.388 nan 8.370 nan 0.000 0.509 67 F N 2.785 122.559 119.950 -0.293 0.000 2.579 67 F HA 0.057 4.584 4.527 0.000 0.000 0.397 67 F C -1.750 173.827 175.800 -0.370 0.000 1.027 67 F CA -1.131 56.535 58.000 -0.558 0.000 1.217 67 F CB 0.218 39.020 39.000 -0.330 0.000 0.986 67 F HN -0.197 nan 8.300 nan 0.000 0.551 68 P HA 0.025 nan 4.420 nan 0.000 0.266 68 P C -2.451 174.793 177.300 -0.094 0.000 1.193 68 P CA -0.602 62.268 63.100 -0.383 0.000 0.770 68 P CB -0.007 31.417 31.700 -0.459 0.000 0.836 69 P HA 0.322 nan 4.420 nan 0.000 0.278 69 P C -1.344 175.930 177.300 -0.044 0.000 1.258 69 P CA -0.081 62.982 63.100 -0.062 0.000 0.811 69 P CB 0.709 32.314 31.700 -0.158 0.000 1.063 70 F N 1.268 121.029 119.950 -0.316 0.000 2.607 70 F HA 0.307 4.834 4.527 0.000 0.000 0.322 70 F C -0.989 174.613 175.800 -0.330 0.000 1.176 70 F CA -0.635 57.209 58.000 -0.260 0.000 0.977 70 F CB 1.261 40.222 39.000 -0.065 0.000 1.242 70 F HN 0.268 nan 8.300 nan 0.000 0.465 71 H N 6.288 124.888 119.070 -0.782 0.000 2.683 71 H HA 0.450 5.006 4.556 0.000 0.000 0.270 71 H C 0.889 175.603 175.328 -1.024 0.000 1.201 71 H CA 0.219 55.871 56.048 -0.660 0.000 1.277 71 H CB 1.361 30.916 29.762 -0.345 0.000 1.400 71 H HN 0.815 nan 8.280 nan 0.000 0.504 72 A N 3.356 125.591 122.820 -0.974 0.000 2.194 72 A HA -0.258 4.062 4.320 0.000 0.000 0.220 72 A C 1.713 179.099 177.584 -0.330 0.000 1.162 72 A CA 1.628 53.273 52.037 -0.653 0.000 0.674 72 A CB -0.540 18.360 19.000 -0.168 0.000 0.789 72 A HN 0.733 nan 8.150 nan 0.000 0.470 73 N N -0.750 117.794 118.700 -0.260 0.000 2.336 73 N HA 0.259 4.999 4.740 0.000 0.000 0.189 73 N C 0.898 176.319 175.510 -0.149 0.000 1.113 73 N CA 0.556 53.510 53.050 -0.161 0.000 0.858 73 N CB -0.178 38.233 38.487 -0.127 0.000 0.970 73 N HN 0.277 nan 8.380 nan 0.000 0.471 74 G N 0.045 108.738 108.800 -0.178 0.000 2.588 74 G HA2 0.337 4.297 3.960 0.000 0.000 0.278 74 G HA3 0.337 4.297 3.960 0.000 0.000 0.278 74 G C 0.183 175.030 174.900 -0.089 0.000 1.307 74 G CA -0.188 44.837 45.100 -0.124 0.000 1.016 74 G HN 0.296 nan 8.290 nan 0.000 0.503 75 T N -2.739 111.773 114.554 -0.070 0.000 2.766 75 T HA 0.173 4.524 4.350 0.000 0.000 0.295 75 T C 1.258 175.948 174.700 -0.017 0.000 1.024 75 T CA 0.488 62.556 62.100 -0.054 0.000 1.018 75 T CB 1.480 70.293 68.868 -0.091 0.000 1.002 75 T HN 0.669 nan 8.240 nan 0.000 0.532 76 E N 0.639 120.855 120.200 0.026 0.000 2.038 76 E HA -0.234 4.116 4.350 0.000 0.000 0.195 76 E C 2.141 178.780 176.600 0.065 0.000 1.000 76 E CA 1.507 57.994 56.400 0.145 0.000 0.803 76 E CB -0.194 29.654 29.700 0.247 0.000 0.750 76 E HN 0.771 nan 8.360 nan 0.000 0.448 77 K N 0.053 120.267 120.400 -0.309 0.000 2.044 77 K HA -0.205 4.115 4.320 0.000 0.000 0.210 77 K C 2.051 178.537 176.600 -0.190 0.000 1.049 77 K CA 1.525 57.448 56.287 -0.608 0.000 0.927 77 K CB -0.309 31.476 32.500 -1.191 0.000 0.713 77 K HN 0.214 nan 8.250 nan 0.000 0.443 78 A N 1.301 124.049 122.820 -0.121 0.000 1.969 78 A HA -0.132 4.188 4.320 0.000 0.000 0.218 78 A C 1.834 179.473 177.584 0.092 0.000 1.169 78 A CA 1.468 53.490 52.037 -0.025 0.000 0.635 78 A CB -0.265 18.713 19.000 -0.038 0.000 0.810 78 A HN 0.337 nan 8.150 nan 0.000 0.445 79 K N -0.337 120.163 120.400 0.167 0.000 2.062 79 K HA 0.068 4.388 4.320 0.000 0.000 0.205 79 K C 1.801 178.727 176.600 0.543 0.000 1.051 79 K CA 1.016 57.542 56.287 0.399 0.000 0.941 79 K CB -0.352 32.356 32.500 0.347 0.000 0.719 79 K HN 0.445 nan 8.250 nan 0.000 0.440 80 L N 1.029 122.499 121.223 0.412 0.000 2.131 80 L HA -0.155 4.185 4.340 0.000 0.000 0.210 80 L C 2.321 179.319 176.870 0.213 0.000 1.092 80 L CA 0.752 55.755 54.840 0.272 0.000 0.759 80 L CB -0.394 41.787 42.059 0.203 0.000 0.903 80 L HN -0.051 nan 8.230 nan 0.000 0.435 81 V N -0.458 119.548 119.914 0.154 0.000 2.548 81 V HA -0.203 3.917 4.120 0.000 0.000 0.249 81 V C 2.241 178.426 176.094 0.153 0.000 1.055 81 V CA 1.512 63.869 62.300 0.095 0.000 1.065 81 V CB -0.390 31.439 31.823 0.009 0.000 0.681 81 V HN 0.458 nan 8.190 nan 0.000 0.462 82 E N -0.056 120.263 120.200 0.200 0.000 2.112 82 E HA -0.150 4.200 4.350 0.000 0.000 0.190 82 E C 2.119 178.837 176.600 0.196 0.000 0.979 82 E CA 0.870 57.394 56.400 0.206 0.000 0.814 82 E CB -0.158 29.721 29.700 0.299 0.000 0.762 82 E HN 0.411 nan 8.360 nan 0.000 0.460 83 L N 0.611 121.979 121.223 0.240 0.000 2.083 83 L HA -0.206 4.134 4.340 0.000 0.000 0.209 83 L C 2.195 179.110 176.870 0.074 0.000 1.083 83 L CA 1.684 56.597 54.840 0.121 0.000 0.752 83 L CB -0.622 41.523 42.059 0.143 0.000 0.899 83 L HN 0.107 nan 8.230 nan 0.000 0.433 84 Y N 0.480 120.783 120.300 0.006 0.000 2.114 84 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 84 Y C 2.672 178.541 175.900 -0.051 0.000 1.143 84 Y CA 1.947 60.031 58.100 -0.027 0.000 1.135 84 Y CB -0.183 38.268 38.460 -0.016 0.000 0.980 84 Y HN 0.133 nan 8.280 nan 0.000 0.499 85 R N -0.131 120.495 120.500 0.211 0.000 2.120 85 R HA -0.151 4.190 4.340 0.000 0.000 0.234 85 R C 2.246 178.495 176.300 -0.084 0.000 1.123 85 R CA 1.747 57.890 56.100 0.072 0.000 0.975 85 R CB -0.525 29.808 30.300 0.056 0.000 0.866 85 R HN 0.434 nan 8.270 nan 0.000 0.446 86 I N 0.160 120.670 120.570 -0.100 0.000 2.202 86 I HA -0.241 3.930 4.170 0.000 0.000 0.242 86 I C 2.291 178.333 176.117 -0.126 0.000 1.091 86 I CA 1.054 62.249 61.300 -0.176 0.000 1.368 86 I CB -0.184 37.763 38.000 -0.089 0.000 1.058 86 I HN -0.076 nan 8.210 nan 0.000 0.410 87 V N 0.473 120.302 119.914 -0.143 0.000 2.332 87 V HA -0.258 3.862 4.120 0.000 0.000 0.248 87 V C 2.436 178.386 176.094 -0.240 0.000 1.055 87 V CA 1.688 63.881 62.300 -0.178 0.000 1.038 87 V CB -0.525 31.159 31.823 -0.231 0.000 0.651 87 V HN 0.243 nan 8.190 nan 0.000 0.450 88 V N -0.920 118.798 119.914 -0.327 0.000 2.287 88 V HA -0.326 3.794 4.120 0.000 0.000 0.248 88 V C 2.196 178.100 176.094 -0.318 0.000 1.053 88 V CA 2.589 64.664 62.300 -0.375 0.000 1.027 88 V CB -0.900 30.670 31.823 -0.422 0.000 0.646 88 V HN 0.622 nan 8.190 nan 0.000 0.447 89 Y N 0.368 120.461 120.300 -0.345 0.000 2.128 89 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 89 Y C 2.266 178.037 175.900 -0.214 0.000 1.154 89 Y CA 1.721 59.642 58.100 -0.298 0.000 1.149 89 Y CB -0.231 37.992 38.460 -0.395 0.000 0.976 89 Y HN 0.114 nan 8.280 nan 0.000 0.505 90 L N -0.816 120.396 121.223 -0.018 0.000 2.017 90 L HA -0.174 4.166 4.340 0.000 0.000 0.208 90 L C 2.740 179.504 176.870 -0.177 0.000 1.073 90 L CA 1.308 56.121 54.840 -0.045 0.000 0.745 90 L CB -1.280 40.747 42.059 -0.053 0.000 0.894 90 L HN 0.408 nan 8.230 nan 0.000 0.432 91 G N -0.163 108.519 108.800 -0.196 0.000 2.476 91 G HA2 -0.310 3.651 3.960 0.000 0.000 0.218 91 G HA3 -0.310 3.651 3.960 0.000 0.000 0.218 91 G C 1.625 176.416 174.900 -0.182 0.000 1.164 91 G CA 1.541 46.526 45.100 -0.192 0.000 0.768 91 G HN 0.463 nan 8.290 nan 0.000 0.560 92 T N -1.212 113.208 114.554 -0.225 0.000 2.857 92 T HA -0.003 4.347 4.350 0.000 0.000 0.266 92 T C 2.538 177.127 174.700 -0.185 0.000 1.048 92 T CA 1.469 63.467 62.100 -0.170 0.000 1.139 92 T CB -0.303 68.484 68.868 -0.134 0.000 0.874 92 T HN 0.147 nan 8.240 nan 0.000 0.455 93 S N 1.444 116.978 115.700 -0.277 0.000 2.383 93 S HA 0.023 4.493 4.470 0.000 0.000 0.229 93 S C 1.829 176.343 174.600 -0.144 0.000 1.030 93 S CA 0.632 58.696 58.200 -0.228 0.000 1.002 93 S CB -0.526 62.536 63.200 -0.230 0.000 0.829 93 S HN 0.201 nan 8.310 nan 0.000 0.467 94 L N 1.558 122.691 121.223 -0.150 0.000 2.141 94 L HA 0.046 4.386 4.340 0.000 0.000 0.209 94 L C 2.341 179.158 176.870 -0.089 0.000 1.094 94 L CA 1.449 56.212 54.840 -0.130 0.000 0.763 94 L CB -1.426 40.539 42.059 -0.156 0.000 0.908 94 L HN 0.357 nan 8.230 nan 0.000 0.437 95 G N -1.153 107.596 108.800 -0.084 0.000 2.394 95 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 95 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 95 G C 1.520 176.394 174.900 -0.043 0.000 1.165 95 G CA 0.458 45.524 45.100 -0.056 0.000 0.784 95 G HN 0.366 nan 8.290 nan 0.000 0.535 96 N N 0.794 119.464 118.700 -0.050 0.000 2.084 96 N HA -0.088 4.652 4.740 0.000 0.000 0.190 96 N C 2.243 177.740 175.510 -0.020 0.000 1.030 96 N CA 0.870 53.899 53.050 -0.034 0.000 0.849 96 N CB -0.217 38.247 38.487 -0.040 0.000 1.012 96 N HN 0.129 nan 8.380 nan 0.000 0.423 97 I N 1.556 122.106 120.570 -0.034 0.000 2.118 97 I HA -0.235 3.935 4.170 0.000 0.000 0.241 97 I C 2.052 178.191 176.117 0.036 0.000 1.070 97 I CA 1.424 62.717 61.300 -0.012 0.000 1.327 97 I CB -1.747 36.207 38.000 -0.077 0.000 1.034 97 I HN 0.131 nan 8.210 nan 0.000 0.405 98 T N 0.225 114.789 114.554 0.018 0.000 2.821 98 T HA -0.166 4.185 4.350 0.000 0.000 0.267 98 T C 2.108 176.816 174.700 0.013 0.000 1.046 98 T CA 1.149 63.274 62.100 0.042 0.000 1.139 98 T CB -0.232 68.645 68.868 0.016 0.000 0.871 98 T HN 0.229 nan 8.240 nan 0.000 0.454 99 R N 0.932 121.428 120.500 -0.008 0.000 2.080 99 R HA -0.122 4.219 4.340 0.000 0.000 0.236 99 R C 2.191 178.487 176.300 -0.007 0.000 1.137 99 R CA 1.861 57.949 56.100 -0.020 0.000 0.943 99 R CB -0.202 30.087 30.300 -0.018 0.000 0.846 99 R HN 0.353 nan 8.270 nan 0.000 0.431 100 D N -0.152 120.257 120.400 0.016 0.000 2.097 100 D HA -0.153 4.487 4.640 0.000 0.000 0.197 100 D C 1.984 178.312 176.300 0.047 0.000 0.984 100 D CA 0.944 54.962 54.000 0.030 0.000 0.826 100 D CB -0.206 40.619 40.800 0.041 0.000 0.973 100 D HN 0.197 nan 8.370 nan 0.000 0.460 101 Q N 0.648 120.500 119.800 0.087 0.000 2.234 101 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 101 Q C 1.923 178.044 176.000 0.202 0.000 0.980 101 Q CA 0.760 56.648 55.803 0.142 0.000 0.869 101 Q CB -0.103 28.765 28.738 0.216 0.000 0.912 101 Q HN 0.372 nan 8.270 nan 0.000 0.436 102 K N -0.097 120.323 120.400 0.033 0.000 2.288 102 K HA 0.040 4.360 4.320 0.000 0.000 0.201 102 K C 1.987 178.559 176.600 -0.047 0.000 1.048 102 K CA 0.477 56.660 56.287 -0.173 0.000 0.956 102 K CB 0.244 32.560 32.500 -0.307 0.000 0.746 102 K HN 0.237 nan 8.250 nan 0.000 0.461 103 I N 0.541 121.108 120.570 -0.005 0.000 2.499 103 I HA -0.174 3.996 4.170 0.000 0.000 0.243 103 I C 2.114 178.243 176.117 0.021 0.000 1.085 103 I CA 0.558 61.860 61.300 0.003 0.000 1.422 103 I CB -0.210 37.791 38.000 0.002 0.000 1.165 103 I HN -0.014 nan 8.210 nan 0.000 0.440 104 L N 0.478 121.716 121.223 0.025 0.000 2.046 104 L HA -0.134 4.206 4.340 0.000 0.000 0.208 104 L C 0.474 177.349 176.870 0.008 0.000 1.077 104 L CA 1.346 56.195 54.840 0.015 0.000 0.747 104 L CB -0.653 41.408 42.059 0.004 0.000 0.896 104 L HN 0.337 nan 8.230 nan 0.000 0.432 105 N N 0.167 118.883 118.700 0.026 0.000 2.818 105 N HA 0.164 4.904 4.740 0.000 0.000 0.301 105 N C -1.887 173.682 175.510 0.099 0.000 1.821 105 N CA -0.883 52.171 53.050 0.008 0.000 0.930 105 N CB 0.798 39.233 38.487 -0.085 0.000 1.263 105 N HN 0.114 nan 8.380 nan 0.000 0.487 106 P HA -0.159 nan 4.420 nan 0.000 0.220 106 P C 1.105 178.509 177.300 0.174 0.000 1.144 106 P CA 1.270 64.463 63.100 0.154 0.000 0.800 106 P CB 0.323 32.056 31.700 0.056 0.000 0.772 107 S N -0.481 115.260 115.700 0.069 0.000 2.478 107 S HA 0.201 4.671 4.470 0.000 0.000 0.222 107 S C 1.697 176.260 174.600 -0.062 0.000 1.008 107 S CA 0.265 58.473 58.200 0.012 0.000 0.928 107 S CB -0.791 62.401 63.200 -0.013 0.000 0.781 107 S HN 0.153 nan 8.310 nan 0.000 0.518 108 A N 2.236 124.953 122.820 -0.172 0.000 3.046 108 A HA 0.470 4.791 4.320 0.000 0.000 0.259 108 A C 1.295 178.562 177.584 -0.529 0.000 1.843 108 A CA -0.255 51.579 52.037 -0.338 0.000 1.451 108 A CB -1.141 17.621 19.000 -0.397 0.000 1.025 108 A HN 0.539 nan 8.150 nan 0.000 0.625 109 L N 0.643 121.736 121.223 -0.217 0.000 1.990 109 L HA -0.288 4.053 4.340 0.000 0.000 0.213 109 L C 3.054 179.857 176.870 -0.111 0.000 1.072 109 L CA 2.048 56.844 54.840 -0.072 0.000 0.755 109 L CB -0.806 41.256 42.059 0.005 0.000 0.889 109 L HN 0.777 nan 8.230 nan 0.000 0.432 110 S N 0.314 115.945 115.700 -0.115 0.000 2.365 110 S HA -0.262 4.209 4.470 0.000 0.000 0.225 110 S C 1.926 176.463 174.600 -0.105 0.000 1.039 110 S CA 1.516 59.665 58.200 -0.086 0.000 1.033 110 S CB -0.945 62.205 63.200 -0.082 0.000 0.887 110 S HN 0.295 nan 8.310 nan 0.000 0.447 111 L N 2.743 123.848 121.223 -0.196 0.000 1.989 111 L HA -0.143 4.198 4.340 0.000 0.000 0.211 111 L C 2.526 179.345 176.870 -0.085 0.000 1.071 111 L CA 2.068 56.807 54.840 -0.169 0.000 0.749 111 L CB -1.255 40.654 42.059 -0.251 0.000 0.890 111 L HN 0.345 nan 8.230 nan 0.000 0.431 112 H N -0.990 118.075 119.070 -0.009 0.000 2.289 112 H HA -0.170 4.386 4.556 0.000 0.000 0.296 112 H C 2.518 177.842 175.328 -0.007 0.000 1.091 112 H CA 1.650 57.694 56.048 -0.006 0.000 1.274 112 H CB -1.009 28.746 29.762 -0.012 0.000 1.364 112 H HN 0.494 nan 8.280 nan 0.000 0.490 113 S N 0.487 116.253 115.700 0.111 0.000 2.369 113 S HA -0.216 4.254 4.470 0.000 0.000 0.225 113 S C 2.119 176.738 174.600 0.033 0.000 1.043 113 S CA 1.998 60.230 58.200 0.054 0.000 1.074 113 S CB -0.032 63.185 63.200 0.028 0.000 0.962 113 S HN 0.194 nan 8.310 nan 0.000 0.433 114 K N 0.391 120.803 120.400 0.020 0.000 2.280 114 K HA 0.133 4.453 4.320 0.000 0.000 0.202 114 K C 1.808 178.423 176.600 0.025 0.000 1.047 114 K CA 0.510 56.809 56.287 0.020 0.000 0.942 114 K CB -0.420 32.089 32.500 0.015 0.000 0.739 114 K HN 0.257 nan 8.250 nan 0.000 0.457 115 L N 1.069 122.311 121.223 0.032 0.000 2.027 115 L HA -0.115 4.225 4.340 0.000 0.000 0.206 115 L C 1.517 178.387 176.870 -0.000 0.000 1.074 115 L CA 1.677 56.528 54.840 0.019 0.000 0.745 115 L CB -1.082 41.005 42.059 0.047 0.000 0.898 115 L HN 0.259 nan 8.230 nan 0.000 0.433 116 N N -0.018 118.689 118.700 0.013 0.000 2.142 116 N HA -0.119 4.621 4.740 0.000 0.000 0.186 116 N C 1.828 177.333 175.510 -0.008 0.000 1.023 116 N CA 1.459 54.508 53.050 -0.002 0.000 0.852 116 N CB -0.208 38.282 38.487 0.006 0.000 0.998 116 N HN 0.305 nan 8.380 nan 0.000 0.424 117 A N 0.613 123.434 122.820 0.002 0.000 1.940 117 A HA -0.137 4.183 4.320 0.000 0.000 0.219 117 A C 2.366 179.949 177.584 -0.002 0.000 1.176 117 A CA 2.014 54.053 52.037 0.002 0.000 0.631 117 A CB -0.978 18.028 19.000 0.010 0.000 0.814 117 A HN 0.308 nan 8.150 nan 0.000 0.446 118 T N -0.223 114.329 114.554 -0.004 0.000 2.896 118 T HA 0.142 4.492 4.350 0.000 0.000 0.263 118 T C 2.213 176.880 174.700 -0.054 0.000 1.050 118 T CA 1.151 63.243 62.100 -0.014 0.000 1.140 118 T CB -0.305 68.554 68.868 -0.016 0.000 0.877 118 T HN 0.583 nan 8.240 nan 0.000 0.457 119 A N 2.099 124.883 122.820 -0.060 0.000 1.902 119 A HA -0.143 4.177 4.320 0.000 0.000 0.217 119 A C 2.069 179.617 177.584 -0.060 0.000 1.181 119 A CA 1.670 53.662 52.037 -0.075 0.000 0.623 119 A CB -0.610 18.352 19.000 -0.064 0.000 0.818 119 A HN 0.330 nan 8.150 nan 0.000 0.443 120 D N 0.326 120.703 120.400 -0.040 0.000 2.092 120 D HA -0.152 4.488 4.640 0.000 0.000 0.193 120 D C 1.876 178.156 176.300 -0.034 0.000 0.994 120 D CA 1.401 55.381 54.000 -0.033 0.000 0.828 120 D CB -0.493 40.294 40.800 -0.021 0.000 0.963 120 D HN 0.516 nan 8.370 nan 0.000 0.450 121 I N 0.603 121.158 120.570 -0.026 0.000 2.208 121 I HA -0.256 3.914 4.170 0.000 0.000 0.245 121 I C 2.476 178.571 176.117 -0.036 0.000 1.097 121 I CA 0.738 62.026 61.300 -0.021 0.000 1.363 121 I CB -0.256 37.743 38.000 -0.001 0.000 1.051 121 I HN 0.005 nan 8.210 nan 0.000 0.413 122 L N 0.218 121.409 121.223 -0.053 0.000 2.046 122 L HA -0.204 4.136 4.340 0.000 0.000 0.208 122 L C 2.824 179.637 176.870 -0.096 0.000 1.077 122 L CA 1.413 56.205 54.840 -0.080 0.000 0.747 122 L CB -0.499 41.492 42.059 -0.113 0.000 0.896 122 L HN 0.193 nan 8.230 nan 0.000 0.432 123 R N -0.384 120.065 120.500 -0.084 0.000 2.081 123 R HA -0.112 4.229 4.340 0.000 0.000 0.235 123 R C 2.338 178.598 176.300 -0.066 0.000 1.131 123 R CA 1.249 57.300 56.100 -0.082 0.000 0.960 123 R CB -0.706 29.558 30.300 -0.061 0.000 0.856 123 R HN 0.426 nan 8.270 nan 0.000 0.436 124 G N 1.270 110.040 108.800 -0.051 0.000 2.432 124 G HA2 -0.238 3.723 3.960 0.000 0.000 0.219 124 G HA3 -0.238 3.723 3.960 0.000 0.000 0.219 124 G C 1.324 176.197 174.900 -0.046 0.000 1.135 124 G CA 0.236 45.312 45.100 -0.040 0.000 0.767 124 G HN 0.143 nan 8.290 nan 0.000 0.550 125 L N 0.399 121.586 121.223 -0.060 0.000 2.056 125 L HA 0.160 4.501 4.340 0.000 0.000 0.207 125 L C 2.658 179.481 176.870 -0.078 0.000 1.078 125 L CA 1.182 55.980 54.840 -0.070 0.000 0.749 125 L CB -0.490 41.523 42.059 -0.077 0.000 0.901 125 L HN 0.184 nan 8.230 nan 0.000 0.433 126 L N -1.380 119.775 121.223 -0.112 0.000 2.012 126 L HA -0.258 4.082 4.340 0.000 0.000 0.210 126 L C 2.705 179.570 176.870 -0.008 0.000 1.073 126 L CA 1.712 56.468 54.840 -0.141 0.000 0.748 126 L CB -0.632 41.297 42.059 -0.217 0.000 0.891 126 L HN 0.421 nan 8.230 nan 0.000 0.431 127 S N 0.106 115.798 115.700 -0.014 0.000 2.351 127 S HA -0.220 4.250 4.470 0.000 0.000 0.220 127 S C 1.800 176.413 174.600 0.022 0.000 1.035 127 S CA 1.944 60.151 58.200 0.011 0.000 1.031 127 S CB -0.214 62.981 63.200 -0.008 0.000 0.928 127 S HN 0.427 nan 8.310 nan 0.000 0.433 128 N N 0.954 119.656 118.700 0.003 0.000 2.069 128 N HA -0.073 4.667 4.740 0.000 0.000 0.191 128 N C 1.802 177.322 175.510 0.016 0.000 1.031 128 N CA 1.528 54.581 53.050 0.006 0.000 0.852 128 N CB -1.026 37.454 38.487 -0.012 0.000 1.018 128 N HN 0.308 nan 8.380 nan 0.000 0.423 129 V N 1.575 121.502 119.914 0.022 0.000 2.343 129 V HA -0.161 3.959 4.120 0.000 0.000 0.247 129 V C 2.407 178.575 176.094 0.123 0.000 1.051 129 V CA 1.094 63.430 62.300 0.060 0.000 1.036 129 V CB -0.507 31.375 31.823 0.098 0.000 0.654 129 V HN 0.324 nan 8.190 nan 0.000 0.451 130 L N -0.939 120.390 121.223 0.177 0.000 2.083 130 L HA -0.250 4.090 4.340 0.000 0.000 0.209 130 L C 2.492 179.398 176.870 0.060 0.000 1.083 130 L CA 1.816 56.741 54.840 0.142 0.000 0.752 130 L CB -0.334 41.840 42.059 0.191 0.000 0.899 130 L HN 0.461 nan 8.230 nan 0.000 0.433 131 c N -0.664 117.963 118.600 0.046 0.000 2.446 131 c HA -0.149 4.421 4.570 0.000 0.000 0.277 131 c C 2.883 176.973 174.090 0.001 0.000 1.275 131 c CA 0.774 57.114 56.329 0.019 0.000 1.727 131 c CB -0.610 41.910 42.510 0.017 0.000 2.010 131 c HN 0.481 nan 8.230 nan 0.000 0.486 132 R N 0.207 120.706 120.500 -0.002 0.000 2.073 132 R HA 0.014 4.354 4.340 0.000 0.000 0.229 132 R C 1.837 178.101 176.300 -0.060 0.000 1.120 132 R CA 1.254 57.324 56.100 -0.050 0.000 0.967 132 R CB -0.783 29.501 30.300 -0.026 0.000 0.862 132 R HN 0.294 nan 8.270 nan 0.000 0.436 133 L N -0.394 120.859 121.223 0.049 0.000 2.083 133 L HA -0.194 4.146 4.340 0.000 0.000 0.209 133 L C 2.036 178.942 176.870 0.060 0.000 1.083 133 L CA 1.517 56.432 54.840 0.124 0.000 0.752 133 L CB -0.689 41.412 42.059 0.071 0.000 0.899 133 L HN 0.313 nan 8.230 nan 0.000 0.433 134 c N -2.403 116.213 118.600 0.027 0.000 2.544 134 c HA -0.003 4.567 4.570 0.000 0.000 0.280 134 c C 2.808 176.942 174.090 0.073 0.000 1.295 134 c CA 0.711 57.075 56.329 0.057 0.000 1.702 134 c CB -0.621 41.918 42.510 0.048 0.000 2.090 134 c HN 0.499 nan 8.230 nan 0.000 0.493 135 S N 0.929 116.636 115.700 0.011 0.000 2.368 135 S HA -0.194 4.276 4.470 0.000 0.000 0.225 135 S C 1.837 176.355 174.600 -0.137 0.000 1.030 135 S CA 1.762 59.965 58.200 0.004 0.000 0.999 135 S CB -0.226 62.960 63.200 -0.024 0.000 0.844 135 S HN 0.586 nan 8.310 nan 0.000 0.459 136 K N 0.108 120.295 120.400 -0.355 0.000 2.168 136 K HA 0.136 4.456 4.320 0.000 0.000 0.201 136 K C 0.906 176.968 176.600 -0.897 0.000 1.049 136 K CA 0.837 56.723 56.287 -0.668 0.000 0.974 136 K CB -0.103 31.846 32.500 -0.918 0.000 0.792 136 K HN 0.328 nan 8.250 nan 0.000 0.463 137 Y N 0.450 120.559 120.300 -0.319 0.000 2.458 137 Y HA 0.225 4.776 4.550 0.000 0.000 0.256 137 Y C -0.405 175.354 175.900 -0.235 0.000 1.159 137 Y CA -0.406 57.518 58.100 -0.293 0.000 1.261 137 Y CB -0.164 38.222 38.460 -0.123 0.000 1.119 137 Y HN 0.113 nan 8.280 nan 0.000 0.524 138 H N -1.221 117.897 119.070 0.081 0.000 2.445 138 H HA -0.171 4.385 4.556 0.000 0.000 0.322 138 H C 1.699 177.062 175.328 0.059 0.000 1.053 138 H CA 0.652 56.731 56.048 0.052 0.000 1.109 138 H CB -1.521 28.265 29.762 0.039 0.000 1.546 138 H HN 0.344 nan 8.280 nan 0.000 0.397 139 V N -0.251 119.745 119.914 0.135 0.000 2.720 139 V HA -0.183 3.937 4.120 0.000 0.000 0.256 139 V C 2.050 178.177 176.094 0.055 0.000 1.082 139 V CA 2.676 65.014 62.300 0.063 0.000 1.101 139 V CB -0.396 31.427 31.823 0.000 0.000 0.693 139 V HN 1.048 nan 8.190 nan 0.000 0.479 140 G N -0.005 108.849 108.800 0.090 0.000 2.900 140 G HA2 -0.332 3.628 3.960 0.000 0.000 0.223 140 G HA3 -0.332 3.628 3.960 0.000 0.000 0.223 140 G C 0.347 175.361 174.900 0.189 0.000 1.293 140 G CA 0.703 45.878 45.100 0.125 0.000 0.792 140 G HN 1.801 nan 8.290 nan 0.000 0.527 141 H N -2.992 116.059 119.070 -0.032 0.000 2.901 141 H HA 0.581 5.137 4.556 0.000 0.000 0.267 141 H C -1.265 173.995 175.328 -0.114 0.000 1.434 141 H CA -0.570 55.437 56.048 -0.068 0.000 1.215 141 H CB 0.790 30.532 29.762 -0.033 0.000 1.825 141 H HN 0.782 nan 8.280 nan 0.000 0.470 142 V N 1.376 121.018 119.914 -0.453 0.000 2.715 142 V HA 0.312 4.432 4.120 0.000 0.000 0.310 142 V C -0.384 175.558 176.094 -0.254 0.000 1.054 142 V CA -0.939 61.062 62.300 -0.498 0.000 0.928 142 V CB 1.758 33.169 31.823 -0.686 0.000 1.007 142 V HN 0.800 nan 8.190 nan 0.000 0.437 143 D N 2.525 122.815 120.400 -0.184 0.000 2.350 143 D HA 0.292 4.932 4.640 0.000 0.000 0.249 143 D C 0.271 176.630 176.300 0.098 0.000 1.119 143 D CA -0.060 53.949 54.000 0.015 0.000 0.886 143 D CB 2.272 43.074 40.800 0.002 0.000 1.195 143 D HN 0.532 nan 8.370 nan 0.000 0.437 144 V N 0.834 120.847 119.914 0.165 0.000 2.924 144 V HA 0.508 4.629 4.120 0.000 0.000 0.305 144 V C -0.060 176.152 176.094 0.198 0.000 1.073 144 V CA 0.096 62.527 62.300 0.218 0.000 1.098 144 V CB 1.109 33.138 31.823 0.343 0.000 1.000 144 V HN 0.646 nan 8.190 nan 0.000 0.484 145 T N 4.570 119.248 114.554 0.205 0.000 4.111 145 T HA 0.400 4.750 4.350 0.000 0.000 0.346 145 T C -1.286 173.539 174.700 0.209 0.000 0.893 145 T CA -0.200 62.028 62.100 0.213 0.000 1.011 145 T CB 0.027 68.965 68.868 0.117 0.000 1.094 145 T HN 0.697 nan 8.240 nan 0.000 0.467 146 Y N 0.893 121.235 120.300 0.070 0.000 2.534 146 Y HA 0.725 5.275 4.550 0.000 0.000 0.329 146 Y C 1.050 176.864 175.900 -0.143 0.000 1.154 146 Y CA -0.946 57.122 58.100 -0.053 0.000 1.192 146 Y CB 1.198 39.619 38.460 -0.066 0.000 1.275 146 Y HN 0.771 nan 8.280 nan 0.000 0.491 147 G N 1.965 110.570 108.800 -0.325 0.000 2.333 147 G HA2 0.365 4.325 3.960 0.000 0.000 0.290 147 G HA3 0.365 4.325 3.960 0.000 0.000 0.290 147 G C -2.135 172.703 174.900 -0.103 0.000 1.150 147 G CA -1.322 43.511 45.100 -0.445 0.000 0.895 147 G HN 0.491 nan 8.290 nan 0.000 0.444 148 P HA 0.153 nan 4.420 nan 0.000 0.261 148 P C 1.105 178.411 177.300 0.009 0.000 1.650 148 P CA 0.673 63.784 63.100 0.018 0.000 0.846 148 P CB -0.487 31.244 31.700 0.052 0.000 1.758 149 D N 0.640 121.032 120.400 -0.014 0.000 2.968 149 D HA -0.321 4.320 4.640 0.000 0.000 0.215 149 D C 1.136 177.442 176.300 0.009 0.000 1.086 149 D CA 3.100 57.096 54.000 -0.006 0.000 0.891 149 D CB -1.958 nan 40.800 nan 0.000 1.019 149 D HN 0.700 nan 8.370 nan 0.000 0.494 150 T N -3.660 110.897 114.554 0.005 0.000 0.541 150 T HA 0.350 4.700 4.350 0.000 0.000 0.774 150 T C 1.329 176.039 174.700 0.017 0.000 0.992 150 T CA 2.331 64.437 62.100 0.010 0.000 4.077 150 T CB -1.689 nan 68.868 nan 0.000 2.303 150 T HN 1.923 nan 8.240 nan 0.000 0.398 151 S N 0.147 115.858 115.700 0.018 0.000 2.650 151 S HA 0.517 4.987 4.470 0.000 0.000 0.219 151 S C 1.721 176.340 174.600 0.033 0.000 0.960 151 S CA 1.064 59.278 58.200 0.024 0.000 0.925 151 S CB -0.266 nan 63.200 nan 0.000 0.775 151 S HN 2.061 nan 8.310 nan 0.000 0.525 152 G N 1.251 110.071 108.800 0.034 0.000 2.843 152 G HA2 0.511 4.471 3.960 0.000 0.000 0.275 152 G HA3 0.511 4.471 3.960 0.000 0.000 0.275 152 G C 0.138 175.070 174.900 0.053 0.000 0.709 152 G CA 0.618 45.743 45.100 0.041 0.000 2.089 152 G HN 1.090 nan 8.290 nan 0.000 0.571 153 K N -0.935 119.500 120.400 0.058 0.000 2.946 153 K HA 0.520 4.840 4.320 0.000 0.000 0.335 153 K C -0.363 176.288 176.600 0.085 0.000 1.251 153 K CA 0.077 56.411 56.287 0.078 0.000 1.007 153 K CB -0.849 nan 32.500 nan 0.000 1.323 153 K HN 1.106 nan 8.250 nan 0.000 0.419 154 D N 0.728 121.192 120.400 0.108 0.000 2.363 154 D HA 0.480 5.120 4.640 0.000 0.000 0.240 154 D C 1.680 178.063 176.300 0.138 0.000 1.236 154 D CA 0.400 54.468 54.000 0.112 0.000 0.927 154 D CB 0.833 nan 40.800 nan 0.000 1.150 154 D HN 1.297 nan 8.370 nan 0.000 0.458 155 V N -0.446 119.546 119.914 0.129 0.000 2.311 155 V HA -0.287 3.834 4.120 0.000 0.000 0.259 155 V C 2.245 178.450 176.094 0.185 0.000 1.086 155 V CA 2.541 64.921 62.300 0.133 0.000 1.078 155 V CB -0.872 31.026 31.823 0.126 0.000 0.668 155 V HN 0.729 nan 8.190 nan 0.000 0.452 156 F N 0.102 120.115 119.950 0.106 0.000 2.134 156 F HA -0.163 4.364 4.527 0.000 0.000 0.299 156 F C 2.583 178.489 175.800 0.176 0.000 1.097 156 F CA 1.948 60.043 58.000 0.159 0.000 1.264 156 F CB -0.277 38.794 39.000 0.119 0.000 1.001 156 F HN 0.077 nan 8.300 nan 0.000 0.479 157 Q N 0.519 120.411 119.800 0.154 0.000 2.167 157 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 157 Q C 2.176 178.185 176.000 0.015 0.000 0.970 157 Q CA 1.384 57.224 55.803 0.063 0.000 0.855 157 Q CB -0.115 28.697 28.738 0.123 0.000 0.911 157 Q HN 0.497 nan 8.270 nan 0.000 0.438 158 K N 0.522 120.946 120.400 0.039 0.000 1.985 158 K HA -0.136 4.184 4.320 0.000 0.000 0.210 158 K C 2.117 178.735 176.600 0.030 0.000 1.047 158 K CA 1.206 57.516 56.287 0.038 0.000 0.932 158 K CB -0.080 32.449 32.500 0.048 0.000 0.716 158 K HN 0.066 nan 8.250 nan 0.000 0.439 159 K N 1.046 121.448 120.400 0.003 0.000 2.089 159 K HA -0.246 4.074 4.320 0.000 0.000 0.210 159 K C 2.219 178.844 176.600 0.042 0.000 1.048 159 K CA 1.570 57.834 56.287 -0.038 0.000 0.926 159 K CB -0.125 32.270 32.500 -0.175 0.000 0.714 159 K HN 0.126 nan 8.250 nan 0.000 0.448 160 K N 1.236 121.639 120.400 0.005 0.000 2.007 160 K HA -0.061 4.259 4.320 0.000 0.000 0.206 160 K C 2.184 178.835 176.600 0.086 0.000 1.047 160 K CA 0.717 57.054 56.287 0.083 0.000 0.937 160 K CB -0.022 32.384 32.500 -0.157 0.000 0.718 160 K HN 0.003 nan 8.250 nan 0.000 0.438 161 L N 0.438 121.687 121.223 0.044 0.000 2.042 161 L HA -0.161 4.179 4.340 0.000 0.000 0.210 161 L C 2.550 179.439 176.870 0.032 0.000 1.076 161 L CA 1.546 56.418 54.840 0.053 0.000 0.749 161 L CB -0.808 41.282 42.059 0.051 0.000 0.893 161 L HN 0.455 nan 8.230 nan 0.000 0.432 162 G N -1.133 107.667 108.800 0.000 0.000 2.480 162 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 162 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 162 G C 1.739 176.481 174.900 -0.263 0.000 1.200 162 G CA 0.901 45.909 45.100 -0.154 0.000 0.782 162 G HN 0.442 nan 8.290 nan 0.000 0.554 163 c N 0.397 118.964 118.600 -0.054 0.000 2.411 163 c HA -0.036 4.535 4.570 0.000 0.000 0.279 163 c C 3.009 177.226 174.090 0.212 0.000 1.288 163 c CA 1.436 57.837 56.329 0.119 0.000 1.764 163 c CB -0.919 41.825 42.510 0.391 0.000 1.974 163 c HN 0.564 nan 8.230 nan 0.000 0.498 164 Q N -0.603 119.287 119.800 0.149 0.000 2.187 164 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 164 Q C 2.101 178.157 176.000 0.093 0.000 0.957 164 Q CA 1.024 56.907 55.803 0.134 0.000 0.857 164 Q CB -0.251 28.547 28.738 0.100 0.000 0.929 164 Q HN 0.665 nan 8.270 nan 0.000 0.453 165 L N 0.833 122.102 121.223 0.076 0.000 1.994 165 L HA -0.169 4.171 4.340 0.000 0.000 0.208 165 L C 1.998 178.937 176.870 0.115 0.000 1.071 165 L CA 1.606 56.502 54.840 0.095 0.000 0.745 165 L CB -0.397 41.707 42.059 0.074 0.000 0.892 165 L HN 0.157 nan 8.230 nan 0.000 0.431 166 L N -0.522 120.769 121.223 0.113 0.000 2.127 166 L HA -0.148 4.192 4.340 0.000 0.000 0.211 166 L C 2.526 179.565 176.870 0.281 0.000 1.089 166 L CA 1.172 56.171 54.840 0.265 0.000 0.757 166 L CB -1.452 40.748 42.059 0.236 0.000 0.899 166 L HN 0.517 nan 8.230 nan 0.000 0.434 167 G N 0.252 109.190 108.800 0.229 0.000 2.421 167 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 167 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 167 G C 1.648 176.463 174.900 -0.142 0.000 1.171 167 G CA 0.925 45.980 45.100 -0.075 0.000 0.775 167 G HN 0.200 nan 8.290 nan 0.000 0.543 168 K N -0.089 120.252 120.400 -0.098 0.000 2.057 168 K HA -0.137 4.183 4.320 0.000 0.000 0.207 168 K C 2.117 178.594 176.600 -0.206 0.000 1.049 168 K CA 1.132 57.272 56.287 -0.245 0.000 0.931 168 K CB -0.772 31.476 32.500 -0.420 0.000 0.714 168 K HN 0.314 nan 8.250 nan 0.000 0.440 169 Y N 1.585 121.787 120.300 -0.163 0.000 2.097 169 Y HA -0.222 4.329 4.550 0.000 0.000 0.282 169 Y C 2.017 177.872 175.900 -0.075 0.000 1.152 169 Y CA 2.383 60.447 58.100 -0.061 0.000 1.136 169 Y CB -0.595 37.877 38.460 0.021 0.000 0.975 169 Y HN 0.153 nan 8.280 nan 0.000 0.498 170 K N -0.097 120.090 120.400 -0.354 0.000 2.063 170 K HA -0.278 4.042 4.320 0.000 0.000 0.208 170 K C 2.405 178.807 176.600 -0.329 0.000 1.048 170 K CA 1.919 57.941 56.287 -0.441 0.000 0.928 170 K CB -0.304 31.973 32.500 -0.371 0.000 0.713 170 K HN 0.545 nan 8.250 nan 0.000 0.442 171 Q N 0.353 119.997 119.800 -0.260 0.000 2.033 171 Q HA -0.139 4.202 4.340 0.000 0.000 0.196 171 Q C 2.110 178.017 176.000 -0.155 0.000 0.970 171 Q CA 0.981 56.667 55.803 -0.194 0.000 0.828 171 Q CB -0.013 28.616 28.738 -0.180 0.000 0.895 171 Q HN 0.351 nan 8.270 nan 0.000 0.440 172 I N 1.371 121.848 120.570 -0.155 0.000 2.315 172 I HA -0.223 3.947 4.170 0.000 0.000 0.248 172 I C 2.336 178.403 176.117 -0.082 0.000 1.117 172 I CA 0.765 62.014 61.300 -0.083 0.000 1.404 172 I CB -0.756 37.220 38.000 -0.040 0.000 1.071 172 I HN 0.289 nan 8.210 nan 0.000 0.419 173 I N 1.456 121.948 120.570 -0.130 0.000 2.208 173 I HA -0.242 3.928 4.170 0.000 0.000 0.245 173 I C 2.509 178.559 176.117 -0.111 0.000 1.097 173 I CA 1.852 63.073 61.300 -0.132 0.000 1.363 173 I CB -0.650 37.156 38.000 -0.323 0.000 1.051 173 I HN 0.202 nan 8.210 nan 0.000 0.413 174 A N -0.599 122.145 122.820 -0.127 0.000 1.933 174 A HA -0.131 4.189 4.320 0.000 0.000 0.218 174 A C 2.348 179.907 177.584 -0.042 0.000 1.175 174 A CA 1.977 53.965 52.037 -0.082 0.000 0.628 174 A CB -1.126 17.820 19.000 -0.091 0.000 0.814 174 A HN 0.319 nan 8.150 nan 0.000 0.444 175 V N 0.017 119.909 119.914 -0.037 0.000 2.358 175 V HA -0.226 3.894 4.120 0.000 0.000 0.246 175 V C 2.511 178.610 176.094 0.009 0.000 1.047 175 V CA 1.824 64.135 62.300 0.018 0.000 1.035 175 V CB -0.791 31.072 31.823 0.066 0.000 0.658 175 V HN 0.551 nan 8.190 nan 0.000 0.452 176 L N 0.304 121.464 121.223 -0.104 0.000 2.072 176 L HA -0.066 4.274 4.340 0.000 0.000 0.205 176 L C 2.767 179.665 176.870 0.046 0.000 1.079 176 L CA 1.393 56.127 54.840 -0.176 0.000 0.752 176 L CB -0.858 41.075 42.059 -0.209 0.000 0.906 176 L HN 0.327 nan 8.230 nan 0.000 0.436 177 A N 0.465 123.306 122.820 0.036 0.000 2.032 177 A HA -0.215 4.105 4.320 0.000 0.000 0.221 177 A C 1.623 179.259 177.584 0.087 0.000 1.165 177 A CA 1.866 53.945 52.037 0.070 0.000 0.645 177 A CB -0.394 18.618 19.000 0.020 0.000 0.807 177 A HN 0.602 nan 8.150 nan 0.000 0.453 178 Q N -1.768 118.066 119.800 0.056 0.000 2.211 178 Q HA 0.717 5.057 4.340 0.000 0.000 0.301 178 Q C 0.144 176.162 176.000 0.030 0.000 0.884 178 Q CA 0.521 56.354 55.803 0.050 0.000 1.115 178 Q CB -0.242 28.513 28.738 0.029 0.000 1.217 178 Q HN 0.326 nan 8.270 nan 0.000 0.451 179 A N -0.578 122.242 122.820 0.000 0.000 2.545 179 A HA 0.580 4.900 4.320 0.000 0.000 0.263 179 A C -0.539 176.846 177.584 -0.332 0.000 1.202 179 A CA -0.113 51.847 52.037 -0.128 0.000 0.959 179 A CB 0.361 19.324 19.000 -0.061 0.000 1.124 179 A HN 0.251 nan 8.150 nan 0.000 0.543 180 F N 0.000 120.007 119.950 0.096 0.000 2.286 180 F HA 0.000 4.527 4.527 0.000 0.000 0.279 180 F CA 0.000 58.051 58.000 0.084 0.000 1.383 180 F CB 0.000 39.044 39.000 0.073 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574