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 2tgd_1_A DATA FIRST_RESID 17 DATA SEQUENCE VGGYTcGANT VPYQVSLNXX SGYHFcGGSL INSQWVVSAA HcYKSGIQRL DATA SEQUENCE XXGEDNINVV EGNEQFISAS KSIVHPSYNS NTLNNDIMLI KLKSAASLNS DATA SEQUENCE RVASISLPTX ScASXAGTQc LISGWGNTKS SGTSYPDVLK cLKAPILSDS DATA SEQUENCE ScKSAYPGQI TSNMFcAYLE GKDScQGDSG GPVVcSGKXX XXLQGIVSWG DATA SEQUENCE SXGcQKNKPG VYTKVcNYVS WIKQTIASN 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.139 176.094 0.074 0.000 1.182 17 V CA 0.000 62.345 62.300 0.075 0.000 1.235 17 V CB 0.000 31.866 31.823 0.072 0.000 1.184 18 G N 0.728 109.581 108.800 0.089 0.000 3.016 18 G HA2 0.986 4.946 3.960 0.001 0.000 0.270 18 G HA3 0.986 4.946 3.960 0.001 0.000 0.270 18 G C 0.137 175.106 174.900 0.115 0.000 1.352 18 G CA -0.035 45.122 45.100 0.094 0.000 1.060 18 G HN 2.160 nan 8.290 nan 0.000 0.538 19 G N -2.020 106.887 108.800 0.179 0.000 2.655 19 G HA2 0.411 4.372 3.960 0.001 0.000 0.680 19 G HA3 0.411 4.372 3.960 0.001 0.000 0.680 19 G C -0.608 174.526 174.900 0.390 0.000 1.302 19 G CA 0.126 45.420 45.100 0.324 0.000 0.872 19 G HN 1.935 nan 8.290 nan 0.000 0.540 20 Y N -3.041 117.259 120.300 -0.000 0.000 2.790 20 Y HA 0.837 5.388 4.550 0.001 0.000 0.323 20 Y C 0.736 176.625 175.900 -0.019 0.000 1.230 20 Y CA -0.943 57.155 58.100 -0.004 0.000 1.121 20 Y CB -0.086 38.370 38.460 -0.007 0.000 1.328 20 Y HN 0.718 nan 8.280 nan 0.000 0.514 21 T N 1.203 115.775 114.554 0.030 0.000 2.831 21 T HA 0.024 4.374 4.350 0.001 0.000 0.291 21 T C 0.806 175.460 174.700 -0.077 0.000 0.981 21 T CA 0.135 62.206 62.100 -0.049 0.000 1.174 21 T CB -0.104 68.787 68.868 0.040 0.000 0.929 21 T HN 0.830 nan 8.240 nan 0.000 0.532 22 c N 2.523 120.989 118.600 -0.222 0.000 2.489 22 c HA 0.435 5.006 4.570 0.001 0.000 0.279 22 c C 1.632 175.710 174.090 -0.019 0.000 1.266 22 c CA 0.326 56.548 56.329 -0.178 0.000 1.707 22 c CB -1.373 40.981 42.510 -0.260 0.000 2.059 22 c HN 1.196 nan 8.230 nan 0.000 0.481 23 G N -0.240 108.533 108.800 -0.044 0.000 3.162 23 G HA2 0.444 4.404 3.960 0.001 0.000 0.599 23 G HA3 0.444 4.404 3.960 0.001 0.000 0.599 23 G C -0.480 174.394 174.900 -0.043 0.000 1.335 23 G CA -0.427 44.661 45.100 -0.020 0.000 1.091 23 G HN 0.885 nan 8.290 nan 0.000 0.570 24 A N 2.891 125.696 122.820 -0.025 0.000 2.572 24 A HA 0.426 4.747 4.320 0.001 0.000 0.256 24 A C 1.506 179.072 177.584 -0.029 0.000 1.041 24 A CA 1.314 53.340 52.037 -0.019 0.000 0.790 24 A CB -0.198 18.801 19.000 -0.002 0.000 0.947 24 A HN 2.019 nan 8.150 nan 0.000 0.518 25 N N 0.561 119.234 118.700 -0.044 0.000 2.829 25 N HA -0.165 4.575 4.740 0.001 0.000 0.250 25 N C 0.753 176.221 175.510 -0.070 0.000 1.090 25 N CA 1.686 54.705 53.050 -0.052 0.000 0.781 25 N CB -1.826 36.645 38.487 -0.027 0.000 1.124 25 N HN 1.133 nan 8.380 nan 0.000 0.559 26 T N -3.860 110.641 114.554 -0.088 0.000 3.107 26 T HA 0.339 4.689 4.350 0.001 0.000 0.249 26 T C 0.626 175.238 174.700 -0.148 0.000 1.096 26 T CA 0.190 62.240 62.100 -0.084 0.000 1.012 26 T CB 0.380 69.218 68.868 -0.051 0.000 0.977 26 T HN -0.008 nan 8.240 nan 0.000 0.527 27 V N 3.147 122.916 119.914 -0.242 0.000 2.405 27 V HA 0.298 4.419 4.120 0.001 0.000 0.253 27 V C -1.684 174.045 176.094 -0.608 0.000 0.963 27 V CA -1.607 60.412 62.300 -0.468 0.000 1.003 27 V CB 1.161 32.707 31.823 -0.462 0.000 1.251 27 V HN 0.138 nan 8.190 nan 0.000 0.520 28 P HA -0.180 nan 4.420 nan 0.000 0.220 28 P C 0.962 178.149 177.300 -0.189 0.000 1.144 28 P CA 1.500 64.481 63.100 -0.199 0.000 0.800 28 P CB -0.047 31.619 31.700 -0.057 0.000 0.772 29 Y N -1.874 118.442 120.300 0.026 0.000 2.470 29 Y HA 0.461 5.012 4.550 0.000 0.000 0.284 29 Y C 1.080 177.011 175.900 0.052 0.000 1.188 29 Y CA -1.334 56.791 58.100 0.041 0.000 1.269 29 Y CB -1.268 37.215 38.460 0.039 0.000 1.094 29 Y HN -0.133 nan 8.280 nan 0.000 0.518 30 Q N 2.751 122.413 119.800 -0.231 0.000 2.364 30 Q HA 0.386 4.727 4.340 0.001 0.000 0.267 30 Q C -0.406 175.687 176.000 0.154 0.000 0.999 30 Q CA -0.331 55.464 55.803 -0.013 0.000 0.886 30 Q CB 1.288 29.920 28.738 -0.176 0.000 1.243 30 Q HN 0.377 nan 8.270 nan 0.000 0.415 31 V N 0.688 120.746 119.914 0.239 0.000 3.001 31 V HA 0.820 4.941 4.120 0.001 0.000 0.314 31 V C -0.734 175.557 176.094 0.329 0.000 1.099 31 V CA -0.612 61.830 62.300 0.238 0.000 0.989 31 V CB 2.047 33.959 31.823 0.148 0.000 1.040 31 V HN 0.767 nan 8.190 nan 0.000 0.434 32 S N 3.596 119.377 115.700 0.135 0.000 2.489 32 S HA 0.727 5.197 4.470 0.001 0.000 0.291 32 S C -0.682 173.858 174.600 -0.101 0.000 1.151 32 S CA -0.736 57.435 58.200 -0.049 0.000 1.082 32 S CB 0.588 63.478 63.200 -0.515 0.000 1.019 32 S HN 0.797 nan 8.310 nan 0.000 0.492 33 L N 4.467 125.534 121.223 -0.261 0.000 2.296 33 L HA 0.550 4.890 4.340 0.001 0.000 0.286 33 L C 0.183 176.737 176.870 -0.528 0.000 1.023 33 L CA -0.698 53.879 54.840 -0.438 0.000 0.812 33 L CB 1.476 43.073 42.059 -0.769 0.000 1.223 33 L HN 0.750 nan 8.230 nan 0.000 0.421 38 G N 0.497 109.147 108.800 -0.250 0.000 2.194 38 G HA2 -0.090 3.870 3.960 0.001 0.000 0.236 38 G HA3 -0.090 3.870 3.960 0.001 0.000 0.236 38 G C -0.199 174.840 174.900 0.231 0.000 0.987 38 G CA 0.711 45.810 45.100 -0.001 0.000 0.635 38 G HN 1.878 nan 8.290 nan 0.000 0.520 39 Y N -2.651 117.639 120.300 -0.016 0.000 2.741 39 Y HA 0.688 5.238 4.550 0.000 0.000 0.339 39 Y C -0.401 175.531 175.900 0.054 0.000 1.226 39 Y CA -1.874 56.225 58.100 -0.001 0.000 1.072 39 Y CB 0.042 38.506 38.460 0.007 0.000 1.331 39 Y HN 0.420 nan 8.280 nan 0.000 0.453 40 H N 2.049 121.132 119.070 0.022 0.000 2.899 40 H HA 0.311 4.868 4.556 0.001 0.000 0.303 40 H C -0.094 175.257 175.328 0.039 0.000 1.042 40 H CA -0.056 55.906 56.048 -0.142 0.000 1.479 40 H CB 0.387 29.951 29.762 -0.331 0.000 1.493 40 H HN 0.648 nan 8.280 nan 0.000 0.534 41 F N 1.691 121.281 119.950 -0.600 0.000 2.746 41 F HA 0.476 5.003 4.527 0.002 0.000 0.320 41 F C -0.618 174.904 175.800 -0.463 0.000 1.097 41 F CA -0.769 56.986 58.000 -0.408 0.000 1.195 41 F CB -0.162 38.683 39.000 -0.258 0.000 1.056 41 F HN 0.484 nan 8.300 nan 0.000 0.562 42 c N 0.084 117.940 118.600 -1.239 0.000 3.197 42 c HA 0.655 5.226 4.570 0.001 0.000 0.343 42 c C 0.431 174.332 174.090 -0.316 0.000 1.291 42 c CA -0.750 55.218 56.329 -0.602 0.000 1.191 42 c CB 1.042 43.268 42.510 -0.473 0.000 1.444 42 c HN 0.711 nan 8.230 nan 0.000 0.468 43 G N -0.170 108.649 108.800 0.031 0.000 2.552 43 G HA2 0.871 4.832 3.960 0.001 0.000 0.324 43 G HA3 0.871 4.832 3.960 0.001 0.000 0.324 43 G C -0.217 174.758 174.900 0.125 0.000 1.217 43 G CA 0.215 45.465 45.100 0.250 0.000 0.989 43 G HN 1.604 nan 8.290 nan 0.000 0.490 44 G N -1.713 107.189 108.800 0.170 0.000 2.489 44 G HA2 0.546 4.507 3.960 0.001 0.000 0.305 44 G HA3 0.546 4.507 3.960 0.001 0.000 0.305 44 G C -1.435 173.575 174.900 0.183 0.000 1.311 44 G CA -0.244 44.940 45.100 0.140 0.000 0.813 44 G HN 1.004 nan 8.290 nan 0.000 0.480 45 S N -0.835 114.972 115.700 0.179 0.000 2.548 45 S HA 0.514 4.984 4.470 0.001 0.000 0.276 45 S C -1.140 173.572 174.600 0.187 0.000 1.129 45 S CA -0.486 57.848 58.200 0.224 0.000 0.931 45 S CB 1.794 65.086 63.200 0.154 0.000 1.068 45 S HN 0.758 nan 8.310 nan 0.000 0.480 46 L N 4.440 125.791 121.223 0.213 0.000 2.315 46 L HA 0.330 4.670 4.340 0.001 0.000 0.283 46 L C 0.369 177.326 176.870 0.145 0.000 1.089 46 L CA 0.019 54.963 54.840 0.173 0.000 0.833 46 L CB 0.120 42.283 42.059 0.172 0.000 1.170 46 L HN 0.642 nan 8.230 nan 0.000 0.442 47 I N 3.031 123.684 120.570 0.139 0.000 2.585 47 I HA 0.176 4.346 4.170 0.001 0.000 0.254 47 I C 0.470 176.654 176.117 0.111 0.000 1.129 47 I CA 0.401 61.764 61.300 0.105 0.000 1.455 47 I CB -1.637 36.436 38.000 0.121 0.000 1.111 47 I HN 0.785 nan 8.210 nan 0.000 0.433 48 N N -1.409 117.384 118.700 0.155 0.000 3.116 48 N HA 0.028 4.768 4.740 0.001 0.000 0.244 48 N C 0.376 175.971 175.510 0.141 0.000 1.485 48 N CA 0.092 53.225 53.050 0.139 0.000 0.884 48 N CB 0.397 38.979 38.487 0.158 0.000 1.415 48 N HN -0.141 nan 8.380 nan 0.000 0.524 49 S N -1.119 114.644 115.700 0.105 0.000 2.488 49 S HA -0.210 4.260 4.470 0.001 0.000 0.246 49 S C 0.626 175.249 174.600 0.039 0.000 0.992 49 S CA 1.279 59.520 58.200 0.068 0.000 0.963 49 S CB -0.530 62.699 63.200 0.048 0.000 0.754 49 S HN 0.657 nan 8.310 nan 0.000 0.519 50 Q N -1.203 118.626 119.800 0.049 0.000 2.164 50 Q HA 0.302 4.642 4.340 0.001 0.000 0.226 50 Q C -1.210 174.581 176.000 -0.347 0.000 0.813 50 Q CA -0.237 55.474 55.803 -0.154 0.000 0.978 50 Q CB 0.661 29.267 28.738 -0.219 0.000 1.149 50 Q HN 0.660 nan 8.270 nan 0.000 0.489 51 W N -0.037 121.271 121.300 0.014 0.000 3.138 51 W HA 0.561 5.221 4.660 0.001 0.000 0.331 51 W C -0.910 175.625 176.519 0.027 0.000 1.166 51 W CA -0.670 56.682 57.345 0.011 0.000 1.212 51 W CB 1.372 30.828 29.460 -0.008 0.000 1.399 51 W HN -0.365 nan 8.180 nan 0.000 0.514 52 V N 2.717 122.807 119.914 0.294 0.000 2.769 52 V HA 0.657 4.778 4.120 0.001 0.000 0.312 52 V C -0.987 175.236 176.094 0.214 0.000 1.061 52 V CA -1.149 61.275 62.300 0.208 0.000 0.931 52 V CB 2.080 33.986 31.823 0.138 0.000 1.010 52 V HN 0.335 nan 8.190 nan 0.000 0.433 53 V N 2.762 122.775 119.914 0.165 0.000 2.628 53 V HA 0.890 5.011 4.120 0.001 0.000 0.306 53 V C -0.152 176.019 176.094 0.128 0.000 1.045 53 V CA 0.294 62.684 62.300 0.150 0.000 0.905 53 V CB 2.265 34.166 31.823 0.130 0.000 0.997 53 V HN 1.044 nan 8.190 nan 0.000 0.436 54 S N 3.450 119.222 115.700 0.121 0.000 2.790 54 S HA 0.855 5.325 4.470 0.001 0.000 0.292 54 S C -0.608 174.041 174.600 0.081 0.000 1.197 54 S CA 0.086 58.343 58.200 0.096 0.000 0.851 54 S CB 1.538 64.784 63.200 0.077 0.000 1.217 54 S HN 1.420 nan 8.310 nan 0.000 0.526 55 A N 0.690 123.553 122.820 0.072 0.000 2.322 55 A HA 0.732 5.052 4.320 0.001 0.000 0.269 55 A C 1.324 178.910 177.584 0.004 0.000 1.094 55 A CA 0.275 52.343 52.037 0.052 0.000 0.807 55 A CB 0.073 19.138 19.000 0.108 0.000 1.047 55 A HN 1.419 nan 8.150 nan 0.000 0.487 56 A N -0.011 122.712 122.820 -0.162 0.000 1.902 56 A HA -0.173 4.147 4.320 0.001 0.000 0.217 56 A C 1.815 179.235 177.584 -0.275 0.000 1.181 56 A CA 2.042 53.818 52.037 -0.436 0.000 0.623 56 A CB -1.220 17.018 19.000 -1.270 0.000 0.818 56 A HN 1.074 nan 8.150 nan 0.000 0.443 57 H N -1.801 117.138 119.070 -0.218 0.000 2.492 57 H HA -0.177 4.379 4.556 0.000 0.000 0.296 57 H C 1.496 176.878 175.328 0.090 0.000 1.095 57 H CA 1.034 57.107 56.048 0.042 0.000 1.281 57 H CB -0.018 29.820 29.762 0.127 0.000 1.374 57 H HN 0.519 nan 8.280 nan 0.000 0.545 58 c N 0.670 119.387 118.600 0.195 0.000 2.576 58 c HA -0.006 4.565 4.570 0.001 0.000 0.267 58 c C 0.686 174.924 174.090 0.246 0.000 1.364 58 c CA -0.485 55.963 56.329 0.198 0.000 1.723 58 c CB -1.769 40.824 42.510 0.138 0.000 1.778 58 c HN 0.489 nan 8.230 nan 0.000 0.572 59 Y N 3.564 123.909 120.300 0.074 0.000 2.702 59 Y HA 0.293 4.843 4.550 -0.001 0.000 0.336 59 Y C 0.406 176.322 175.900 0.027 0.000 1.235 59 Y CA 0.783 58.916 58.100 0.055 0.000 1.492 59 Y CB 0.221 38.685 38.460 0.007 0.000 1.308 59 Y HN 0.369 nan 8.280 nan 0.000 0.589 60 K N 3.106 123.005 120.400 -0.835 0.000 2.625 60 K HA 0.335 4.655 4.320 0.001 0.000 0.284 60 K C -1.738 174.405 176.600 -0.762 0.000 0.984 60 K CA -0.687 55.142 56.287 -0.764 0.000 0.865 60 K CB 1.089 33.299 32.500 -0.484 0.000 1.468 60 K HN 0.589 nan 8.250 nan 0.000 0.407 61 S N -0.143 115.256 115.700 -0.501 0.000 2.565 61 S HA 0.528 4.998 4.470 0.001 0.000 0.274 61 S C 0.374 174.834 174.600 -0.233 0.000 1.309 61 S CA 0.743 58.764 58.200 -0.299 0.000 1.043 61 S CB 0.834 63.945 63.200 -0.148 0.000 0.939 61 S HN 1.086 nan 8.310 nan 0.000 0.504 62 G N 1.960 110.661 108.800 -0.165 0.000 2.341 62 G HA2 -0.216 3.744 3.960 0.001 0.000 0.278 62 G HA3 -0.216 3.744 3.960 0.001 0.000 0.278 62 G C -0.307 174.507 174.900 -0.143 0.000 1.111 62 G CA 0.021 45.037 45.100 -0.140 0.000 0.982 62 G HN 0.797 nan 8.290 nan 0.000 0.502 63 I N -0.852 119.656 120.570 -0.104 0.000 2.353 63 I HA 0.736 4.906 4.170 0.001 0.000 0.293 63 I C 0.245 176.330 176.117 -0.054 0.000 0.992 63 I CA -0.797 60.475 61.300 -0.046 0.000 1.268 63 I CB 1.215 39.235 38.000 0.033 0.000 1.387 63 I HN 0.399 nan 8.210 nan 0.000 0.478 64 Q N 6.319 126.081 119.800 -0.064 0.000 2.934 64 Q HA 0.696 5.037 4.340 0.001 0.000 0.219 64 Q C -1.201 174.750 176.000 -0.082 0.000 1.024 64 Q CA -1.067 54.683 55.803 -0.088 0.000 0.928 64 Q CB 1.387 30.031 28.738 -0.156 0.000 1.594 64 Q HN 0.721 nan 8.270 nan 0.000 0.485 65 R N 0.301 120.818 120.500 0.029 0.000 2.647 65 R HA 0.355 4.696 4.340 0.001 0.000 0.260 65 R C -1.415 174.966 176.300 0.134 0.000 1.154 65 R CA -0.307 55.880 56.100 0.145 0.000 1.029 65 R CB 0.746 31.098 30.300 0.088 0.000 1.262 65 R HN 0.439 nan 8.270 nan 0.000 0.437 70 E N 0.078 120.370 120.200 0.155 0.000 2.345 70 E HA 0.425 4.776 4.350 0.001 0.000 0.259 70 E C 0.077 176.826 176.600 0.247 0.000 1.117 70 E CA -0.212 56.310 56.400 0.202 0.000 0.913 70 E CB 2.249 32.075 29.700 0.209 0.000 1.057 70 E HN 0.145 nan 8.360 nan 0.000 0.432 71 D N -0.397 120.144 120.400 0.235 0.000 3.018 71 D HA -0.057 4.584 4.640 0.001 0.000 0.198 71 D C -0.308 176.182 176.300 0.317 0.000 1.474 71 D CA -0.108 54.033 54.000 0.235 0.000 1.429 71 D CB 0.282 41.143 40.800 0.101 0.000 1.289 71 D HN 0.242 nan 8.370 nan 0.000 0.310 72 N N 1.695 120.506 118.700 0.185 0.000 2.437 72 N HA 0.092 4.833 4.740 0.001 0.000 0.243 72 N C 1.255 176.819 175.510 0.090 0.000 1.041 72 N CA -0.135 53.011 53.050 0.159 0.000 0.940 72 N CB 0.615 39.163 38.487 0.103 0.000 1.133 72 N HN 0.441 nan 8.380 nan 0.000 0.506 73 I N 0.197 120.768 120.570 0.002 0.000 3.241 73 I HA 0.012 4.183 4.170 0.001 0.000 0.280 73 I C 0.086 176.168 176.117 -0.058 0.000 1.320 73 I CA 0.704 61.920 61.300 -0.140 0.000 1.413 73 I CB -0.076 37.623 38.000 -0.501 0.000 1.060 73 I HN 0.173 nan 8.210 nan 0.000 0.500 74 N N 0.933 119.636 118.700 0.006 0.000 2.203 74 N HA 0.255 4.995 4.740 0.001 0.000 0.207 74 N C -0.444 175.092 175.510 0.044 0.000 1.130 74 N CA 0.239 53.304 53.050 0.026 0.000 0.861 74 N CB 1.411 39.926 38.487 0.047 0.000 1.005 74 N HN 0.229 nan 8.380 nan 0.000 0.507 75 V N 0.366 120.311 119.914 0.051 0.000 2.841 75 V HA 0.376 4.497 4.120 0.001 0.000 0.310 75 V C 0.050 176.181 176.094 0.062 0.000 1.090 75 V CA -1.019 61.312 62.300 0.052 0.000 0.930 75 V CB 2.526 34.377 31.823 0.047 0.000 1.014 75 V HN -0.336 nan 8.190 nan 0.000 0.425 76 V N 3.046 122.996 119.914 0.060 0.000 2.405 76 V HA 0.258 4.378 4.120 0.001 0.000 0.264 76 V C 0.806 176.913 176.094 0.021 0.000 1.048 76 V CA 0.210 62.538 62.300 0.047 0.000 0.966 76 V CB 0.514 32.362 31.823 0.043 0.000 1.015 76 V HN 1.060 nan 8.190 nan 0.000 0.477 77 E N 3.579 123.788 120.200 0.015 0.000 2.583 77 E HA 0.349 4.699 4.350 0.001 0.000 0.213 77 E C 1.425 178.021 176.600 -0.006 0.000 0.989 77 E CA 0.551 56.956 56.400 0.009 0.000 0.991 77 E CB 1.166 30.878 29.700 0.021 0.000 1.040 77 E HN 0.980 nan 8.360 nan 0.000 0.481 78 G N 1.870 110.656 108.800 -0.023 0.000 2.316 78 G HA2 -0.234 3.726 3.960 0.001 0.000 0.203 78 G HA3 -0.234 3.726 3.960 0.001 0.000 0.203 78 G C 0.779 175.648 174.900 -0.051 0.000 0.999 78 G CA -0.051 45.027 45.100 -0.036 0.000 0.649 78 G HN 0.224 nan 8.290 nan 0.000 0.489 79 N N 0.834 119.509 118.700 -0.043 0.000 2.205 79 N HA 0.335 5.075 4.740 0.001 0.000 0.201 79 N C 0.410 175.876 175.510 -0.075 0.000 1.128 79 N CA 0.015 53.037 53.050 -0.048 0.000 0.867 79 N CB 0.529 39.002 38.487 -0.023 0.000 0.996 79 N HN 0.520 nan 8.380 nan 0.000 0.503 80 E N 0.830 120.959 120.200 -0.118 0.000 2.409 80 E HA 0.134 4.485 4.350 0.001 0.000 0.257 80 E C -0.272 176.187 176.600 -0.235 0.000 1.150 80 E CA 0.415 56.719 56.400 -0.159 0.000 0.942 80 E CB 0.556 30.093 29.700 -0.273 0.000 0.979 80 E HN 0.111 nan 8.360 nan 0.000 0.447 81 Q N 0.862 120.567 119.800 -0.158 0.000 2.321 81 Q HA 0.370 4.710 4.340 0.001 0.000 0.270 81 Q C -1.349 174.662 176.000 0.017 0.000 1.032 81 Q CA -0.628 55.084 55.803 -0.151 0.000 0.784 81 Q CB 1.244 29.958 28.738 -0.041 0.000 1.264 81 Q HN 0.326 nan 8.270 nan 0.000 0.448 82 F N 3.210 123.150 119.950 -0.018 0.000 2.411 82 F HA 0.545 5.073 4.527 0.001 0.000 0.352 82 F C -0.008 175.776 175.800 -0.027 0.000 1.123 82 F CA -1.145 56.840 58.000 -0.025 0.000 1.044 82 F CB 0.707 39.692 39.000 -0.026 0.000 1.135 82 F HN 0.326 nan 8.300 nan 0.000 0.461 83 I N 2.246 122.929 120.570 0.188 0.000 2.533 83 I HA 0.284 4.455 4.170 0.001 0.000 0.290 83 I C -0.090 176.041 176.117 0.023 0.000 1.056 83 I CA -0.908 60.437 61.300 0.075 0.000 1.057 83 I CB 2.310 40.332 38.000 0.035 0.000 1.240 83 I HN 0.527 nan 8.210 nan 0.000 0.423 84 S N 4.627 120.326 115.700 -0.002 0.000 2.592 84 S HA 0.663 5.133 4.470 0.001 0.000 0.271 84 S C 0.134 174.705 174.600 -0.048 0.000 1.326 84 S CA -0.695 57.488 58.200 -0.030 0.000 1.024 84 S CB 1.469 64.649 63.200 -0.033 0.000 0.921 84 S HN 0.723 nan 8.310 nan 0.000 0.527 85 A N 1.824 124.612 122.820 -0.054 0.000 2.388 85 A HA 0.531 4.851 4.320 0.001 0.000 0.257 85 A C 1.130 178.668 177.584 -0.077 0.000 1.095 85 A CA -0.157 51.838 52.037 -0.069 0.000 0.791 85 A CB 0.248 19.217 19.000 -0.051 0.000 1.029 85 A HN 1.540 nan 8.150 nan 0.000 0.489 86 S N 0.434 116.069 115.700 -0.107 0.000 2.540 86 S HA 0.301 4.772 4.470 0.001 0.000 0.222 86 S C 0.209 174.771 174.600 -0.064 0.000 1.008 86 S CA 0.282 58.430 58.200 -0.086 0.000 0.939 86 S CB -0.142 62.996 63.200 -0.104 0.000 0.865 86 S HN 0.850 nan 8.310 nan 0.000 0.499 87 K N 0.213 120.575 120.400 -0.064 0.000 2.589 87 K HA 0.489 4.809 4.320 0.001 0.000 0.265 87 K C -1.952 174.682 176.600 0.058 0.000 0.935 87 K CA -0.253 56.036 56.287 0.004 0.000 0.850 87 K CB 1.703 34.196 32.500 -0.013 0.000 1.372 87 K HN 0.024 nan 8.250 nan 0.000 0.420 88 S N 3.105 118.889 115.700 0.141 0.000 2.561 88 S HA 0.562 5.032 4.470 0.001 0.000 0.303 88 S C -1.102 173.649 174.600 0.252 0.000 1.110 88 S CA -0.647 57.684 58.200 0.219 0.000 1.034 88 S CB 0.732 64.092 63.200 0.268 0.000 1.010 88 S HN 0.438 nan 8.310 nan 0.000 0.482 89 I N 3.377 124.109 120.570 0.269 0.000 2.359 89 I HA 0.318 4.489 4.170 0.001 0.000 0.284 89 I C 0.075 176.370 176.117 0.296 0.000 1.018 89 I CA -0.598 60.858 61.300 0.261 0.000 1.173 89 I CB 1.378 39.520 38.000 0.237 0.000 1.326 89 I HN 0.411 nan 8.210 nan 0.000 0.462 90 V N 5.570 125.597 119.914 0.187 0.000 2.686 90 V HA 0.356 4.476 4.120 0.001 0.000 0.295 90 V C 0.395 176.579 176.094 0.149 0.000 1.057 90 V CA -0.292 62.078 62.300 0.118 0.000 1.012 90 V CB 1.136 32.912 31.823 -0.077 0.000 1.006 90 V HN 0.746 nan 8.190 nan 0.000 0.477 91 H N 7.082 126.115 119.070 -0.062 0.000 2.928 91 H HA 0.204 4.761 4.556 0.001 0.000 0.338 91 H C -1.850 173.398 175.328 -0.134 0.000 1.047 91 H CA -0.730 55.108 56.048 -0.350 0.000 1.435 91 H CB 1.914 31.359 29.762 -0.529 0.000 1.428 91 H HN 0.612 nan 8.280 nan 0.000 0.590 92 P HA -0.025 nan 4.420 nan 0.000 0.226 92 P C 0.543 177.880 177.300 0.062 0.000 1.153 92 P CA 0.765 63.805 63.100 -0.100 0.000 0.777 92 P CB 0.505 32.111 31.700 -0.157 0.000 0.794 93 S N -1.985 113.887 115.700 0.286 0.000 2.663 93 S HA 0.127 4.597 4.470 0.001 0.000 0.243 93 S C 0.128 174.821 174.600 0.155 0.000 1.009 93 S CA -0.655 57.657 58.200 0.188 0.000 0.988 93 S CB -0.805 62.515 63.200 0.200 0.000 0.896 93 S HN 0.155 nan 8.310 nan 0.000 0.502 94 Y N 3.416 123.760 120.300 0.073 0.000 2.811 94 Y HA 0.065 4.615 4.550 0.000 0.000 0.334 94 Y C 0.213 176.081 175.900 -0.054 0.000 1.247 94 Y CA 0.466 58.547 58.100 -0.031 0.000 1.526 94 Y CB 0.338 38.783 38.460 -0.026 0.000 1.284 94 Y HN 0.121 nan 8.280 nan 0.000 0.586 95 N N 3.581 121.836 118.700 -0.741 0.000 2.491 95 N HA 0.074 4.814 4.740 0.001 0.000 0.274 95 N C -0.267 174.713 175.510 -0.882 0.000 1.023 95 N CA 0.043 52.698 53.050 -0.658 0.000 0.902 95 N CB 1.552 39.832 38.487 -0.346 0.000 1.267 95 N HN 0.736 nan 8.380 nan 0.000 0.503 96 S N 2.560 117.776 115.700 -0.807 0.000 2.562 96 S HA 0.072 4.543 4.470 0.001 0.000 0.221 96 S C 1.081 175.423 174.600 -0.429 0.000 0.975 96 S CA 0.096 57.887 58.200 -0.682 0.000 0.918 96 S CB 0.058 63.051 63.200 -0.344 0.000 0.772 96 S HN 0.484 nan 8.310 nan 0.000 0.531 97 N N 2.144 120.629 118.700 -0.359 0.000 2.207 97 N HA -0.038 4.702 4.740 0.001 0.000 0.182 97 N C 1.793 177.097 175.510 -0.343 0.000 1.020 97 N CA 2.046 54.924 53.050 -0.287 0.000 0.858 97 N CB -0.267 38.089 38.487 -0.219 0.000 0.991 97 N HN 0.783 nan 8.380 nan 0.000 0.427 98 T N -2.071 112.273 114.554 -0.349 0.000 3.023 98 T HA 0.194 4.544 4.350 0.001 0.000 0.253 98 T C 0.802 175.259 174.700 -0.406 0.000 1.038 98 T CA -0.173 61.706 62.100 -0.368 0.000 0.962 98 T CB 0.479 69.199 68.868 -0.246 0.000 1.018 98 T HN -0.023 nan 8.240 nan 0.000 0.521 99 L N 1.051 122.031 121.223 -0.404 0.000 4.800 99 L HA -0.132 4.208 4.340 0.001 0.000 0.412 99 L C 0.213 177.019 176.870 -0.107 0.000 1.063 99 L CA 0.171 54.838 54.840 -0.288 0.000 1.114 99 L CB -2.846 39.000 42.059 -0.355 0.000 2.089 99 L HN 0.682 nan 8.230 nan 0.000 0.686 100 N N 0.895 119.507 118.700 -0.147 0.000 2.441 100 N HA 0.078 4.818 4.740 0.001 0.000 0.251 100 N C 0.589 176.081 175.510 -0.030 0.000 1.242 100 N CA 0.580 53.598 53.050 -0.053 0.000 0.898 100 N CB 0.108 38.550 38.487 -0.076 0.000 1.100 100 N HN 0.427 nan 8.380 nan 0.000 0.443 101 N N 1.010 119.713 118.700 0.006 0.000 2.725 101 N HA -0.211 4.530 4.740 0.001 0.000 0.251 101 N C -1.510 173.974 175.510 -0.044 0.000 1.031 101 N CA 0.321 53.301 53.050 -0.117 0.000 0.720 101 N CB -0.708 37.599 38.487 -0.301 0.000 0.930 101 N HN 0.549 nan 8.380 nan 0.000 0.543 102 D N 1.271 121.698 120.400 0.045 0.000 2.551 102 D HA 0.370 5.010 4.640 0.001 0.000 0.223 102 D C -0.318 175.944 176.300 -0.064 0.000 1.144 102 D CA 0.110 54.190 54.000 0.135 0.000 1.025 102 D CB -0.004 40.915 40.800 0.197 0.000 1.085 102 D HN 0.495 nan 8.370 nan 0.000 0.506 103 I N 1.353 121.828 120.570 -0.159 0.000 2.918 103 I HA 0.427 4.598 4.170 0.001 0.000 0.301 103 I C -1.986 174.131 176.117 -0.001 0.000 1.312 103 I CA -0.904 60.330 61.300 -0.110 0.000 1.007 103 I CB 1.952 39.810 38.000 -0.238 0.000 1.281 103 I HN 0.102 nan 8.210 nan 0.000 0.440 104 M N 6.722 126.395 119.600 0.122 0.000 2.484 104 M HA 0.493 4.974 4.480 0.001 0.000 0.289 104 M C -2.182 174.277 176.300 0.265 0.000 1.206 104 M CA -0.819 54.617 55.300 0.227 0.000 0.892 104 M CB 2.149 34.838 32.600 0.148 0.000 1.712 104 M HN 0.390 nan 8.290 nan 0.000 0.462 105 L N 4.695 126.096 121.223 0.296 0.000 2.322 105 L HA 0.580 4.921 4.340 0.001 0.000 0.279 105 L C -0.587 176.488 176.870 0.342 0.000 1.036 105 L CA -0.605 54.401 54.840 0.276 0.000 0.807 105 L CB 1.536 43.680 42.059 0.142 0.000 1.226 105 L HN 0.633 nan 8.230 nan 0.000 0.433 106 I N 2.865 123.634 120.570 0.332 0.000 2.418 106 I HA 0.335 4.506 4.170 0.001 0.000 0.287 106 I C 0.104 176.218 176.117 -0.006 0.000 1.008 106 I CA -0.659 60.742 61.300 0.169 0.000 1.104 106 I CB 2.010 40.068 38.000 0.095 0.000 1.264 106 I HN 0.569 nan 8.210 nan 0.000 0.438 107 K N 5.512 125.714 120.400 -0.330 0.000 2.156 107 K HA 0.513 4.834 4.320 0.001 0.000 0.271 107 K C -1.168 175.139 176.600 -0.488 0.000 0.995 107 K CA -0.646 55.094 56.287 -0.911 0.000 0.890 107 K CB 1.308 33.068 32.500 -1.234 0.000 1.073 107 K HN 0.308 nan 8.250 nan 0.000 0.454 108 L N 4.399 125.342 121.223 -0.466 0.000 2.326 108 L HA 0.203 4.543 4.340 0.001 0.000 0.278 108 L C 1.432 178.176 176.870 -0.210 0.000 1.092 108 L CA 0.390 55.084 54.840 -0.244 0.000 0.810 108 L CB 1.341 43.295 42.059 -0.175 0.000 1.153 108 L HN 0.766 nan 8.230 nan 0.000 0.439 109 K N 0.532 120.851 120.400 -0.134 0.000 2.152 109 K HA -0.054 4.266 4.320 0.001 0.000 0.206 109 K C 0.040 176.589 176.600 -0.085 0.000 1.048 109 K CA 0.985 57.212 56.287 -0.100 0.000 0.933 109 K CB 0.267 32.728 32.500 -0.064 0.000 0.721 109 K HN 0.731 nan 8.250 nan 0.000 0.447 110 S N -1.279 114.376 115.700 -0.076 0.000 2.667 110 S HA 0.591 5.062 4.470 0.001 0.000 0.292 110 S C -1.089 173.474 174.600 -0.062 0.000 1.126 110 S CA -0.995 57.171 58.200 -0.057 0.000 0.881 110 S CB 1.948 65.128 63.200 -0.032 0.000 1.132 110 S HN 0.267 nan 8.310 nan 0.000 0.492 111 A N 0.663 123.458 122.820 -0.043 0.000 2.316 111 A HA 0.776 5.096 4.320 0.001 0.000 0.284 111 A C 0.264 177.840 177.584 -0.013 0.000 1.115 111 A CA -0.422 51.597 52.037 -0.030 0.000 0.812 111 A CB 0.002 18.994 19.000 -0.015 0.000 1.064 111 A HN 1.068 nan 8.150 nan 0.000 0.489 112 A N 1.361 124.180 122.820 -0.002 0.000 2.322 112 A HA 0.599 4.919 4.320 0.001 0.000 0.269 112 A C 0.464 178.054 177.584 0.010 0.000 1.094 112 A CA -0.274 51.768 52.037 0.008 0.000 0.807 112 A CB 0.141 19.155 19.000 0.023 0.000 1.047 112 A HN 0.901 nan 8.150 nan 0.000 0.487 113 S N 0.911 116.614 115.700 0.005 0.000 2.499 113 S HA 0.512 4.982 4.470 0.001 0.000 0.279 113 S C -0.287 174.320 174.600 0.013 0.000 1.219 113 S CA -0.339 57.865 58.200 0.006 0.000 1.062 113 S CB 0.443 63.642 63.200 -0.003 0.000 0.978 113 S HN 0.497 nan 8.310 nan 0.000 0.489 114 L N 3.979 125.213 121.223 0.019 0.000 2.325 114 L HA 0.610 4.950 4.340 0.001 0.000 0.279 114 L C 0.155 177.037 176.870 0.019 0.000 1.054 114 L CA -0.525 54.330 54.840 0.026 0.000 0.804 114 L CB 0.810 42.889 42.059 0.035 0.000 1.200 114 L HN 0.810 nan 8.230 nan 0.000 0.436 115 N N -1.331 117.380 118.700 0.019 0.000 3.441 115 N HA 0.092 4.833 4.740 0.001 0.000 0.313 115 N C 0.253 175.772 175.510 0.014 0.000 1.526 115 N CA -0.212 52.846 53.050 0.013 0.000 0.871 115 N CB 0.309 38.798 38.487 0.005 0.000 1.779 115 N HN 0.326 nan 8.380 nan 0.000 0.529 116 S N -0.554 115.152 115.700 0.009 0.000 2.400 116 S HA -0.133 4.337 4.470 0.001 0.000 0.232 116 S C 1.173 175.776 174.600 0.005 0.000 1.025 116 S CA 0.847 59.052 58.200 0.009 0.000 0.993 116 S CB -0.457 62.746 63.200 0.004 0.000 0.808 116 S HN 0.561 nan 8.310 nan 0.000 0.478 117 R N 0.166 120.666 120.500 -0.000 0.000 2.280 117 R HA 0.326 4.666 4.340 0.001 0.000 0.195 117 R C -0.589 175.708 176.300 -0.005 0.000 0.935 117 R CA 0.224 56.319 56.100 -0.009 0.000 1.033 117 R CB 0.418 30.713 30.300 -0.009 0.000 0.964 117 R HN 0.291 nan 8.270 nan 0.000 0.489 118 V N 1.073 120.993 119.914 0.011 0.000 2.462 118 V HA 0.590 4.711 4.120 0.001 0.000 0.288 118 V C -0.837 175.287 176.094 0.049 0.000 1.020 118 V CA -0.747 61.569 62.300 0.027 0.000 0.857 118 V CB 1.445 33.283 31.823 0.025 0.000 1.013 118 V HN 0.199 nan 8.190 nan 0.000 0.431 119 A N 3.343 126.211 122.820 0.079 0.000 2.594 119 A HA 0.891 5.212 4.320 0.001 0.000 0.295 119 A C -0.332 177.358 177.584 0.177 0.000 1.071 119 A CA -0.490 51.612 52.037 0.109 0.000 0.685 119 A CB 2.015 21.076 19.000 0.101 0.000 1.285 119 A HN 0.562 nan 8.150 nan 0.000 0.405 120 S N 0.104 115.890 115.700 0.144 0.000 2.645 120 S HA 0.661 5.131 4.470 0.001 0.000 0.266 120 S C -0.119 174.551 174.600 0.116 0.000 1.258 120 S CA -0.317 57.967 58.200 0.140 0.000 0.990 120 S CB 0.868 64.121 63.200 0.089 0.000 0.967 120 S HN 0.659 nan 8.310 nan 0.000 0.556 121 I N 1.258 121.835 120.570 0.013 0.000 2.689 121 I HA 0.384 4.555 4.170 0.001 0.000 0.299 121 I C -0.244 175.804 176.117 -0.114 0.000 1.059 121 I CA -0.596 60.608 61.300 -0.159 0.000 1.055 121 I CB 1.986 39.613 38.000 -0.621 0.000 1.243 121 I HN 0.753 nan 8.210 nan 0.000 0.425 122 S N 7.236 122.874 115.700 -0.104 0.000 2.562 122 S HA 0.474 4.944 4.470 0.001 0.000 0.275 122 S C -0.184 174.380 174.600 -0.061 0.000 1.281 122 S CA -0.790 57.375 58.200 -0.058 0.000 1.045 122 S CB 0.978 64.154 63.200 -0.039 0.000 0.962 122 S HN 0.547 nan 8.310 nan 0.000 0.503 123 L N 2.978 124.180 121.223 -0.034 0.000 2.482 123 L HA 0.289 4.629 4.340 0.001 0.000 0.273 123 L C -1.742 175.118 176.870 -0.017 0.000 1.228 123 L CA -1.636 53.194 54.840 -0.017 0.000 0.827 123 L CB -0.229 41.829 42.059 -0.002 0.000 1.099 123 L HN 0.554 nan 8.230 nan 0.000 0.494 124 P HA 0.148 nan 4.420 nan 0.000 0.274 124 P C -0.592 176.705 177.300 -0.005 0.000 1.237 124 P CA -0.386 62.708 63.100 -0.011 0.000 0.793 124 P CB 0.604 32.299 31.700 -0.007 0.000 0.977 128 c N 2.541 121.117 118.600 -0.040 0.000 2.500 128 c HA 0.851 5.421 4.570 0.001 0.000 0.367 128 c C 1.267 175.302 174.090 -0.091 0.000 1.283 128 c CA -0.334 55.956 56.329 -0.065 0.000 2.456 128 c CB 0.118 42.590 42.510 -0.063 0.000 2.457 128 c HN 0.943 nan 8.230 nan 0.000 0.632 129 A N 1.478 124.212 122.820 -0.144 0.000 2.286 129 A HA 0.628 4.948 4.320 0.001 0.000 0.286 129 A C 0.257 177.751 177.584 -0.150 0.000 1.097 129 A CA -0.044 51.901 52.037 -0.155 0.000 0.821 129 A CB 0.528 19.410 19.000 -0.197 0.000 1.076 129 A HN 0.905 nan 8.150 nan 0.000 0.490 133 G N -0.433 108.347 108.800 -0.034 0.000 2.284 133 G HA2 -0.085 3.875 3.960 0.001 0.000 0.230 133 G HA3 -0.085 3.875 3.960 0.001 0.000 0.230 133 G C 0.562 175.444 174.900 -0.029 0.000 1.021 133 G CA 0.772 45.858 45.100 -0.023 0.000 0.619 133 G HN 1.739 nan 8.290 nan 0.000 0.510 134 T N 2.428 116.952 114.554 -0.050 0.000 2.910 134 T HA 0.525 4.876 4.350 0.001 0.000 0.293 134 T C -0.001 174.668 174.700 -0.051 0.000 1.015 134 T CA 0.125 62.194 62.100 -0.052 0.000 1.094 134 T CB 1.800 70.620 68.868 -0.079 0.000 0.968 134 T HN 0.386 nan 8.240 nan 0.000 0.521 135 Q N 1.508 121.289 119.800 -0.032 0.000 2.271 135 Q HA 0.431 4.772 4.340 0.001 0.000 0.258 135 Q C -1.215 174.773 176.000 -0.020 0.000 0.936 135 Q CA -0.402 55.391 55.803 -0.017 0.000 0.909 135 Q CB 1.000 29.742 28.738 0.007 0.000 1.253 135 Q HN 0.792 nan 8.270 nan 0.000 0.440 136 c N 2.425 121.013 118.600 -0.021 0.000 2.973 136 c HA 0.648 5.218 4.570 0.001 0.000 0.329 136 c C -0.461 173.632 174.090 0.006 0.000 1.327 136 c CA -0.776 55.539 56.329 -0.023 0.000 1.632 136 c CB 1.600 44.074 42.510 -0.060 0.000 2.098 136 c HN 0.836 nan 8.230 nan 0.000 0.469 137 L N 1.690 122.921 121.223 0.013 0.000 2.341 137 L HA 0.701 5.042 4.340 0.001 0.000 0.278 137 L C -1.373 175.504 176.870 0.010 0.000 1.005 137 L CA -0.395 54.466 54.840 0.035 0.000 0.818 137 L CB 1.131 43.230 42.059 0.067 0.000 1.259 137 L HN 0.630 nan 8.230 nan 0.000 0.418 138 I N 3.087 123.654 120.570 -0.005 0.000 2.436 138 I HA 0.346 4.516 4.170 0.001 0.000 0.289 138 I C -0.312 175.776 176.117 -0.048 0.000 1.010 138 I CA -0.127 61.158 61.300 -0.025 0.000 1.098 138 I CB 2.055 40.036 38.000 -0.031 0.000 1.266 138 I HN 0.419 nan 8.210 nan 0.000 0.434 139 S N 3.131 118.799 115.700 -0.054 0.000 2.513 139 S HA 0.962 5.432 4.470 0.001 0.000 0.299 139 S C -0.272 174.216 174.600 -0.187 0.000 1.087 139 S CA -0.477 57.629 58.200 -0.157 0.000 1.012 139 S CB 1.954 65.075 63.200 -0.132 0.000 1.044 139 S HN 0.963 nan 8.310 nan 0.000 0.485 140 G N 1.894 110.488 108.800 -0.344 0.000 2.316 140 G HA2 0.301 4.262 3.960 0.001 0.000 0.296 140 G HA3 0.301 4.262 3.960 0.001 0.000 0.296 140 G C -1.781 172.890 174.900 -0.382 0.000 1.399 140 G CA -0.868 44.041 45.100 -0.318 0.000 0.833 140 G HN 0.516 nan 8.290 nan 0.000 0.565 141 W N 0.032 121.312 121.300 -0.034 0.000 2.260 141 W HA 0.545 5.206 4.660 0.001 0.000 0.366 141 W C 1.167 177.697 176.519 0.018 0.000 1.315 141 W CA 0.699 58.005 57.345 -0.064 0.000 1.458 141 W CB 0.888 30.210 29.460 -0.230 0.000 1.255 141 W HN 1.435 nan 8.180 nan 0.000 0.671 142 G N 1.950 110.899 108.800 0.248 0.000 2.917 142 G HA2 -0.351 3.609 3.960 0.001 0.000 0.326 142 G HA3 -0.351 3.609 3.960 0.001 0.000 0.326 142 G C 0.405 175.388 174.900 0.139 0.000 0.175 142 G CA 0.367 45.568 45.100 0.167 0.000 1.239 142 G HN 0.621 nan 8.290 nan 0.000 0.426 143 N N 0.202 118.958 118.700 0.093 0.000 2.300 143 N HA 0.188 4.928 4.740 0.001 0.000 0.179 143 N C 1.810 177.370 175.510 0.084 0.000 1.016 143 N CA 1.607 54.709 53.050 0.087 0.000 0.876 143 N CB 0.268 38.797 38.487 0.069 0.000 0.979 143 N HN 0.862 nan 8.380 nan 0.000 0.432 144 T N -2.252 112.344 114.554 0.070 0.000 5.276 144 T HA -0.119 4.231 4.350 0.001 0.000 0.267 144 T C 0.459 175.173 174.700 0.023 0.000 2.215 144 T CA 0.498 62.626 62.100 0.048 0.000 3.787 144 T CB -1.169 67.727 68.868 0.047 0.000 0.202 144 T HN 0.104 nan 8.240 nan 0.000 0.704 145 K N 2.138 122.554 120.400 0.028 0.000 1.974 145 K HA 0.352 4.673 4.320 0.001 0.000 0.226 145 K C 1.432 178.015 176.600 -0.028 0.000 1.039 145 K CA 1.652 57.947 56.287 0.014 0.000 1.022 145 K CB -0.519 32.001 32.500 0.032 0.000 0.746 145 K HN 0.617 nan 8.250 nan 0.000 0.445 146 S N -2.333 113.342 115.700 -0.041 0.000 6.025 146 S HA -0.144 4.326 4.470 0.001 0.000 0.120 146 S C -0.912 173.713 174.600 0.042 0.000 1.630 146 S CA 0.161 58.283 58.200 -0.129 0.000 2.683 146 S CB -1.589 61.522 63.200 -0.148 0.000 0.752 146 S HN 0.214 nan 8.310 nan 0.000 0.478 147 S N 1.851 117.610 115.700 0.097 0.000 3.065 147 S HA 0.512 4.982 4.470 0.001 0.000 0.311 147 S C 0.965 175.644 174.600 0.131 0.000 1.204 147 S CA 0.384 58.701 58.200 0.194 0.000 1.040 147 S CB -0.242 63.053 63.200 0.160 0.000 1.436 147 S HN 0.922 nan 8.310 nan 0.000 0.532 148 G N 1.644 110.523 108.800 0.132 0.000 2.662 148 G HA2 0.081 4.042 3.960 0.001 0.000 0.207 148 G HA3 0.081 4.042 3.960 0.001 0.000 0.207 148 G C 1.041 175.996 174.900 0.092 0.000 1.154 148 G CA 0.735 45.892 45.100 0.094 0.000 0.837 148 G HN 0.665 nan 8.290 nan 0.000 0.580 149 T N -3.596 111.022 114.554 0.106 0.000 3.636 149 T HA 0.266 4.617 4.350 0.001 0.000 0.279 149 T C 1.621 176.360 174.700 0.064 0.000 0.977 149 T CA 0.848 62.995 62.100 0.077 0.000 1.139 149 T CB 0.361 69.275 68.868 0.077 0.000 1.147 149 T HN 0.149 nan 8.240 nan 0.000 0.442 150 S N -0.450 115.309 115.700 0.098 0.000 3.651 150 S HA 0.638 5.108 4.470 0.001 0.000 0.201 150 S C -1.272 173.517 174.600 0.314 0.000 1.028 150 S CA -0.414 57.840 58.200 0.090 0.000 1.564 150 S CB 0.134 63.344 63.200 0.016 0.000 0.787 150 S HN 0.347 nan 8.310 nan 0.000 0.627 151 Y N 1.633 121.958 120.300 0.042 0.000 2.393 151 Y HA 0.418 4.969 4.550 0.001 0.000 0.341 151 Y C -1.783 174.170 175.900 0.088 0.000 0.988 151 Y CA -2.707 55.431 58.100 0.062 0.000 1.078 151 Y CB 1.063 39.561 38.460 0.062 0.000 1.203 151 Y HN 0.387 nan 8.280 nan 0.000 0.453 152 P HA -0.166 nan 4.420 nan 0.000 0.222 152 P C 0.258 177.678 177.300 0.200 0.000 1.139 152 P CA 1.641 64.779 63.100 0.065 0.000 0.790 152 P CB 0.484 32.124 31.700 -0.100 0.000 0.757 153 D N -1.055 119.518 120.400 0.289 0.000 2.277 153 D HA -0.002 4.639 4.640 0.001 0.000 0.209 153 D C 0.966 177.488 176.300 0.370 0.000 0.970 153 D CA 0.483 54.664 54.000 0.302 0.000 0.874 153 D CB -0.150 40.821 40.800 0.285 0.000 0.982 153 D HN 0.146 nan 8.370 nan 0.000 0.504 154 V N -0.716 119.376 119.914 0.297 0.000 2.834 154 V HA 0.344 4.464 4.120 0.001 0.000 0.313 154 V C 0.380 176.468 176.094 -0.011 0.000 1.060 154 V CA -1.203 61.214 62.300 0.193 0.000 0.989 154 V CB 1.939 33.812 31.823 0.085 0.000 1.041 154 V HN -0.041 nan 8.190 nan 0.000 0.459 155 L N 2.196 123.263 121.223 -0.260 0.000 2.453 155 L HA 0.346 4.687 4.340 0.001 0.000 0.272 155 L C 0.045 176.634 176.870 -0.469 0.000 1.182 155 L CA 0.251 54.641 54.840 -0.750 0.000 0.858 155 L CB 0.943 42.589 42.059 -0.689 0.000 1.120 155 L HN 0.834 nan 8.230 nan 0.000 0.474 156 K N 2.762 122.871 120.400 -0.485 0.000 2.258 156 K HA 0.569 4.889 4.320 0.001 0.000 0.236 156 K C -1.144 175.190 176.600 -0.443 0.000 1.008 156 K CA -0.249 55.808 56.287 -0.384 0.000 0.869 156 K CB 1.894 34.252 32.500 -0.236 0.000 1.171 156 K HN 0.532 nan 8.250 nan 0.000 0.447 157 c N 0.994 119.238 118.600 -0.594 0.000 2.994 157 c HA 0.784 5.354 4.570 0.001 0.000 0.304 157 c C -1.828 171.996 174.090 -0.444 0.000 1.273 157 c CA -0.688 55.299 56.329 -0.569 0.000 1.537 157 c CB 1.458 43.431 42.510 -0.896 0.000 2.001 157 c HN 0.695 nan 8.230 nan 0.000 0.471 158 L N 1.948 123.111 121.223 -0.100 0.000 2.545 158 L HA 0.680 5.021 4.340 0.001 0.000 0.258 158 L C -1.474 175.492 176.870 0.161 0.000 0.942 158 L CA -0.774 54.151 54.840 0.142 0.000 0.855 158 L CB 1.273 43.406 42.059 0.122 0.000 1.374 158 L HN 0.663 nan 8.230 nan 0.000 0.411 159 K N 3.267 123.805 120.400 0.230 0.000 2.185 159 K HA 0.986 5.306 4.320 0.001 0.000 0.269 159 K C -0.766 175.947 176.600 0.189 0.000 0.987 159 K CA 0.057 56.444 56.287 0.166 0.000 0.865 159 K CB 1.931 34.523 32.500 0.153 0.000 1.090 159 K HN 0.994 nan 8.250 nan 0.000 0.450 160 A N 3.315 126.186 122.820 0.084 0.000 2.608 160 A HA 0.643 4.963 4.320 0.001 0.000 0.292 160 A C -2.965 174.564 177.584 -0.092 0.000 1.066 160 A CA -1.438 50.595 52.037 -0.007 0.000 0.676 160 A CB 1.298 20.206 19.000 -0.152 0.000 1.277 160 A HN 0.437 nan 8.150 nan 0.000 0.413 161 P HA 0.527 nan 4.420 nan 0.000 0.284 161 P C -0.533 176.712 177.300 -0.092 0.000 1.258 161 P CA -0.374 62.671 63.100 -0.092 0.000 0.824 161 P CB 0.606 32.268 31.700 -0.064 0.000 1.038 162 I N 2.346 122.880 120.570 -0.060 0.000 2.598 162 I HA 0.010 4.180 4.170 0.001 0.000 0.284 162 I C 0.876 176.993 176.117 -0.001 0.000 1.140 162 I CA 0.004 61.288 61.300 -0.026 0.000 1.420 162 I CB -0.056 37.871 38.000 -0.120 0.000 1.387 162 I HN 0.085 nan 8.210 nan 0.000 0.553 163 L N 5.148 126.405 121.223 0.056 0.000 2.469 163 L HA 0.286 4.627 4.340 0.001 0.000 0.253 163 L C 0.799 177.695 176.870 0.043 0.000 1.143 163 L CA -0.156 54.704 54.840 0.033 0.000 0.804 163 L CB 0.962 43.043 42.059 0.037 0.000 1.214 163 L HN 0.663 nan 8.230 nan 0.000 0.476 164 S N -0.829 114.889 115.700 0.030 0.000 2.585 164 S HA 0.077 4.548 4.470 0.001 0.000 0.273 164 S C 0.670 175.300 174.600 0.050 0.000 1.339 164 S CA -0.676 57.542 58.200 0.031 0.000 1.028 164 S CB 0.930 64.143 63.200 0.021 0.000 0.906 164 S HN 0.492 nan 8.310 nan 0.000 0.528 165 D N 1.749 122.179 120.400 0.050 0.000 2.104 165 D HA -0.081 4.559 4.640 0.001 0.000 0.194 165 D C 2.080 178.411 176.300 0.051 0.000 0.994 165 D CA 1.470 55.505 54.000 0.060 0.000 0.830 165 D CB -0.594 40.236 40.800 0.050 0.000 0.959 165 D HN 0.564 nan 8.370 nan 0.000 0.452 166 S N 0.572 116.294 115.700 0.037 0.000 2.377 166 S HA -0.182 4.288 4.470 0.001 0.000 0.224 166 S C 2.233 176.851 174.600 0.031 0.000 1.042 166 S CA 1.724 59.942 58.200 0.031 0.000 1.086 166 S CB -0.364 62.849 63.200 0.021 0.000 0.995 166 S HN 0.237 nan 8.310 nan 0.000 0.428 167 S N 0.343 116.059 115.700 0.026 0.000 2.380 167 S HA -0.239 4.232 4.470 0.001 0.000 0.229 167 S C 2.124 176.737 174.600 0.022 0.000 1.043 167 S CA 1.335 59.546 58.200 0.017 0.000 1.038 167 S CB -1.005 62.206 63.200 0.017 0.000 0.872 167 S HN 0.695 nan 8.310 nan 0.000 0.456 168 c N 1.730 120.360 118.600 0.051 0.000 2.453 168 c HA -0.010 4.561 4.570 0.001 0.000 0.277 168 c C 2.607 176.770 174.090 0.122 0.000 1.262 168 c CA 1.016 57.398 56.329 0.088 0.000 1.718 168 c CB -1.034 41.533 42.510 0.095 0.000 2.031 168 c HN 0.469 nan 8.230 nan 0.000 0.480 169 K N 0.543 121.000 120.400 0.094 0.000 2.147 169 K HA -0.078 4.242 4.320 0.001 0.000 0.205 169 K C 2.396 179.042 176.600 0.076 0.000 1.049 169 K CA 1.620 57.966 56.287 0.098 0.000 0.936 169 K CB -0.285 32.257 32.500 0.069 0.000 0.722 169 K HN 0.440 nan 8.250 nan 0.000 0.446 170 S N -0.623 115.098 115.700 0.035 0.000 2.414 170 S HA 0.060 4.530 4.470 0.001 0.000 0.227 170 S C 1.805 176.374 174.600 -0.053 0.000 1.022 170 S CA 0.764 58.964 58.200 -0.000 0.000 0.958 170 S CB -0.060 63.134 63.200 -0.011 0.000 0.797 170 S HN 0.415 nan 8.310 nan 0.000 0.493 171 A N -0.289 122.470 122.820 -0.101 0.000 1.969 171 A HA 0.115 4.435 4.320 0.001 0.000 0.218 171 A C 0.062 177.392 177.584 -0.422 0.000 1.169 171 A CA 0.970 52.800 52.037 -0.344 0.000 0.635 171 A CB -0.193 18.530 19.000 -0.461 0.000 0.810 171 A HN 0.562 nan 8.150 nan 0.000 0.445 172 Y N -1.033 119.286 120.300 0.031 0.000 2.484 172 Y HA 0.323 4.874 4.550 0.001 0.000 0.348 172 Y C -2.921 173.034 175.900 0.091 0.000 1.103 172 Y CA -2.704 55.446 58.100 0.083 0.000 1.317 172 Y CB 0.892 39.429 38.460 0.128 0.000 1.096 172 Y HN 0.030 nan 8.280 nan 0.000 0.568 173 P HA 0.192 nan 4.420 nan 0.000 0.271 173 P C 1.044 178.409 177.300 0.108 0.000 1.233 173 P CA 1.184 64.353 63.100 0.114 0.000 0.764 173 P CB 1.096 32.836 31.700 0.067 0.000 0.825 174 G N 3.431 112.285 108.800 0.090 0.000 2.234 174 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 174 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 174 G C 0.839 175.791 174.900 0.086 0.000 0.987 174 G CA 0.115 45.257 45.100 0.071 0.000 0.625 174 G HN 0.554 nan 8.290 nan 0.000 0.532 175 Q N -0.656 119.236 119.800 0.153 0.000 2.350 175 Q HA 0.342 4.682 4.340 0.001 0.000 0.225 175 Q C 0.565 176.691 176.000 0.211 0.000 0.878 175 Q CA 0.111 56.018 55.803 0.172 0.000 0.935 175 Q CB 0.941 29.856 28.738 0.295 0.000 1.099 175 Q HN 0.500 nan 8.270 nan 0.000 0.527 176 I N 2.267 122.946 120.570 0.180 0.000 2.331 176 I HA 0.172 4.342 4.170 0.001 0.000 0.292 176 I C 0.836 177.014 176.117 0.101 0.000 0.998 176 I CA -0.027 61.360 61.300 0.146 0.000 1.267 176 I CB 1.008 39.073 38.000 0.108 0.000 1.386 176 I HN 0.032 nan 8.210 nan 0.000 0.476 177 T N 1.269 115.879 114.554 0.093 0.000 2.889 177 T HA 0.317 4.667 4.350 0.001 0.000 0.278 177 T C 1.190 175.931 174.700 0.068 0.000 0.995 177 T CA -0.488 61.652 62.100 0.066 0.000 0.966 177 T CB 1.198 70.097 68.868 0.053 0.000 1.237 177 T HN 0.392 nan 8.240 nan 0.000 0.591 178 S N 0.809 116.539 115.700 0.050 0.000 2.419 178 S HA -0.065 4.406 4.470 0.001 0.000 0.235 178 S C 1.420 176.062 174.600 0.069 0.000 1.019 178 S CA 0.875 59.102 58.200 0.046 0.000 0.982 178 S CB -0.535 62.672 63.200 0.013 0.000 0.789 178 S HN 0.675 nan 8.310 nan 0.000 0.490 179 N N 0.580 119.334 118.700 0.090 0.000 2.276 179 N HA 0.271 5.011 4.740 0.001 0.000 0.212 179 N C -0.386 175.233 175.510 0.182 0.000 1.127 179 N CA 0.233 53.375 53.050 0.155 0.000 0.834 179 N CB 0.286 38.873 38.487 0.168 0.000 1.014 179 N HN 0.449 nan 8.380 nan 0.000 0.491 180 M N 0.115 119.799 119.600 0.141 0.000 2.644 180 M HA 0.511 4.992 4.480 0.001 0.000 0.304 180 M C -0.950 175.453 176.300 0.171 0.000 1.215 180 M CA -1.096 54.249 55.300 0.075 0.000 0.871 180 M CB 2.341 34.929 32.600 -0.020 0.000 1.740 180 M HN -0.061 nan 8.290 nan 0.000 0.464 181 F N -1.313 118.664 119.950 0.046 0.000 2.629 181 F HA 0.884 5.412 4.527 0.001 0.000 0.316 181 F C -1.414 174.428 175.800 0.070 0.000 1.081 181 F CA -1.265 56.762 58.000 0.046 0.000 0.954 181 F CB 0.853 39.887 39.000 0.056 0.000 1.337 181 F HN 0.520 nan 8.300 nan 0.000 0.474 182 c N 1.740 120.434 118.600 0.156 0.000 2.397 182 c HA 0.970 5.541 4.570 0.001 0.000 0.343 182 c C -0.082 174.187 174.090 0.299 0.000 1.188 182 c CA -0.070 56.320 56.329 0.100 0.000 1.992 182 c CB 0.812 43.368 42.510 0.077 0.000 2.358 182 c HN 1.088 nan 8.230 nan 0.000 0.518 183 A N 1.466 124.453 122.820 0.278 0.000 2.465 183 A HA 0.653 4.974 4.320 0.001 0.000 0.292 183 A C -1.515 176.090 177.584 0.035 0.000 1.041 183 A CA -0.475 51.651 52.037 0.148 0.000 0.718 183 A CB 0.347 19.404 19.000 0.095 0.000 1.266 183 A HN 0.763 nan 8.150 nan 0.000 0.403 184 Y N 3.072 123.409 120.300 0.062 0.000 2.402 184 Y HA 0.280 4.831 4.550 0.001 0.000 0.333 184 Y C 1.569 177.488 175.900 0.031 0.000 1.076 184 Y CA -0.898 57.227 58.100 0.043 0.000 1.299 184 Y CB 0.596 39.078 38.460 0.038 0.000 1.197 184 Y HN 0.598 nan 8.280 nan 0.000 0.517 185 L N 0.872 122.199 121.223 0.173 0.000 3.668 185 L HA 0.131 4.471 4.340 0.001 0.000 0.273 185 L C -0.526 176.392 176.870 0.080 0.000 1.205 185 L CA -0.072 54.819 54.840 0.085 0.000 0.924 185 L CB -2.572 39.526 42.059 0.064 0.000 1.297 185 L HN 0.808 nan 8.230 nan 0.000 0.418 186 E N -0.882 119.384 120.200 0.109 0.000 6.673 186 E HA 0.329 4.679 4.350 0.001 0.000 0.483 186 E C 0.521 177.171 176.600 0.084 0.000 0.697 186 E CA 0.631 57.076 56.400 0.074 0.000 2.512 186 E CB -1.009 28.717 29.700 0.044 0.000 0.843 186 E HN 0.790 nan 8.360 nan 0.000 0.263 187 G N 1.558 110.397 108.800 0.066 0.000 2.412 187 G HA2 0.029 3.989 3.960 0.001 0.000 0.297 187 G HA3 0.029 3.989 3.960 0.001 0.000 0.297 187 G C -0.022 174.896 174.900 0.030 0.000 0.965 187 G CA 1.381 46.508 45.100 0.044 0.000 1.134 187 G HN 0.746 nan 8.290 nan 0.000 0.511 188 K N -0.335 120.648 120.400 0.973 0.000 2.324 188 K HA 0.777 5.098 4.320 0.001 0.000 0.253 188 K C -0.491 176.269 176.600 0.266 0.000 0.932 188 K CA -0.268 56.278 56.287 0.431 0.000 0.799 188 K CB 1.860 nan 32.500 nan 0.000 1.154 188 K HN 0.397 nan 8.250 nan 0.000 0.425 189 D N 0.654 121.156 120.400 0.169 0.000 2.476 189 D HA 0.296 4.937 4.640 0.001 0.000 0.251 189 D C 0.519 176.884 176.300 0.108 0.000 1.291 189 D CA 0.128 54.208 54.000 0.132 0.000 0.939 189 D CB 1.439 42.307 40.800 0.113 0.000 1.221 189 D HN 0.713 nan 8.370 nan 0.000 0.567 190 S N 2.241 118.007 115.700 0.111 0.000 3.921 190 S HA -0.203 4.268 4.470 0.001 0.000 0.292 190 S C 0.824 175.476 174.600 0.088 0.000 1.670 190 S CA 0.694 58.951 58.200 0.095 0.000 1.354 190 S CB 0.270 63.536 63.200 0.110 0.000 0.589 190 S HN 0.742 nan 8.310 nan 0.000 0.357 191 c N -0.931 117.721 118.600 0.087 0.000 3.489 191 c HA 0.324 4.894 4.570 0.001 0.000 0.408 191 c C -0.039 174.102 174.090 0.084 0.000 1.581 191 c CA 0.584 56.962 56.329 0.082 0.000 2.051 191 c CB -0.862 41.691 42.510 0.072 0.000 2.483 191 c HN 1.065 nan 8.230 nan 0.000 0.495 192 Q N -0.487 119.367 119.800 0.090 0.000 3.252 192 Q HA 0.602 4.942 4.340 0.001 0.000 0.324 192 Q C 0.749 176.831 176.000 0.137 0.000 0.963 192 Q CA 0.462 56.325 55.803 0.099 0.000 0.820 192 Q CB -0.089 28.698 28.738 0.082 0.000 1.497 192 Q HN 0.993 nan 8.270 nan 0.000 0.484 193 G N -0.148 108.740 108.800 0.147 0.000 2.280 193 G HA2 -0.276 3.684 3.960 0.001 0.000 0.282 193 G HA3 -0.276 3.684 3.960 0.001 0.000 0.282 193 G C -0.311 174.736 174.900 0.244 0.000 1.000 193 G CA 1.003 46.232 45.100 0.216 0.000 0.751 193 G HN 0.616 nan 8.290 nan 0.000 0.515 194 D N -0.251 120.250 120.400 0.168 0.000 2.469 194 D HA 0.203 4.843 4.640 0.001 0.000 0.213 194 D C 1.037 177.423 176.300 0.143 0.000 1.135 194 D CA 0.206 54.316 54.000 0.184 0.000 0.834 194 D CB 0.287 41.181 40.800 0.156 0.000 1.009 194 D HN 0.292 nan 8.370 nan 0.000 0.507 195 S N 0.124 115.886 115.700 0.104 0.000 2.573 195 S HA 0.327 4.797 4.470 0.001 0.000 0.297 195 S C 1.671 176.319 174.600 0.080 0.000 1.280 195 S CA 0.863 59.119 58.200 0.093 0.000 1.061 195 S CB 0.724 63.963 63.200 0.064 0.000 0.812 195 S HN 0.505 nan 8.310 nan 0.000 0.500 196 G N 1.937 110.798 108.800 0.102 0.000 2.205 196 G HA2 -0.189 3.771 3.960 0.001 0.000 0.261 196 G HA3 -0.189 3.771 3.960 0.001 0.000 0.261 196 G C 0.404 175.375 174.900 0.118 0.000 0.980 196 G CA -0.042 45.115 45.100 0.094 0.000 0.632 196 G HN 1.139 nan 8.290 nan 0.000 0.533 197 G N 0.373 109.257 108.800 0.140 0.000 2.562 197 G HA2 0.647 4.608 3.960 0.001 0.000 0.275 197 G HA3 0.647 4.608 3.960 0.001 0.000 0.275 197 G C -2.036 172.948 174.900 0.140 0.000 1.196 197 G CA -0.477 44.712 45.100 0.148 0.000 0.908 197 G HN 0.289 nan 8.290 nan 0.000 0.524 198 P HA 0.386 nan 4.420 nan 0.000 0.279 198 P C -0.780 176.565 177.300 0.075 0.000 1.252 198 P CA -0.543 62.633 63.100 0.127 0.000 0.811 198 P CB 1.727 33.562 31.700 0.224 0.000 1.035 199 V N 2.327 122.264 119.914 0.037 0.000 2.409 199 V HA 0.288 4.408 4.120 0.001 0.000 0.290 199 V C -0.060 176.025 176.094 -0.014 0.000 1.017 199 V CA -0.615 61.672 62.300 -0.023 0.000 0.841 199 V CB 1.884 33.661 31.823 -0.077 0.000 1.003 199 V HN 0.239 nan 8.190 nan 0.000 0.426 200 V N 3.880 123.788 119.914 -0.010 0.000 2.495 200 V HA 0.578 4.698 4.120 0.001 0.000 0.298 200 V C -0.391 175.686 176.094 -0.027 0.000 1.031 200 V CA -0.330 61.950 62.300 -0.034 0.000 0.871 200 V CB 1.946 33.744 31.823 -0.043 0.000 0.988 200 V HN 1.003 nan 8.190 nan 0.000 0.432 201 c N 2.252 120.822 118.600 -0.049 0.000 2.481 201 c HA 0.522 5.092 4.570 0.001 0.000 0.324 201 c C 0.599 174.663 174.090 -0.044 0.000 1.170 201 c CA -1.061 55.240 56.329 -0.048 0.000 1.361 201 c CB 0.661 43.124 42.510 -0.078 0.000 1.977 201 c HN 1.010 nan 8.230 nan 0.000 0.459 202 S N 1.313 116.997 115.700 -0.026 0.000 3.405 202 S HA -0.061 4.409 4.470 0.001 0.000 0.373 202 S C 1.306 175.891 174.600 -0.024 0.000 0.939 202 S CA 1.340 59.528 58.200 -0.020 0.000 1.295 202 S CB -1.513 61.671 63.200 -0.026 0.000 0.919 202 S HN 2.579 nan 8.310 nan 0.000 0.535 203 G N 0.008 108.797 108.800 -0.019 0.000 2.186 203 G HA2 -0.365 3.595 3.960 0.001 0.000 0.266 203 G HA3 -0.365 3.595 3.960 0.001 0.000 0.266 203 G C 0.016 174.877 174.900 -0.065 0.000 0.982 203 G CA 1.209 46.291 45.100 -0.029 0.000 0.670 203 G HN 0.779 nan 8.290 nan 0.000 0.533 210 Q N 1.635 121.430 119.800 -0.008 0.000 2.396 210 Q HA 0.347 4.688 4.340 0.001 0.000 0.209 210 Q C 0.646 176.743 176.000 0.162 0.000 0.906 210 Q CA 0.690 56.500 55.803 0.012 0.000 0.927 210 Q CB 1.806 30.485 28.738 -0.098 0.000 1.069 210 Q HN 0.722 nan 8.270 nan 0.000 0.523 211 G N -0.167 108.753 108.800 0.200 0.000 2.680 211 G HA2 0.710 4.671 3.960 0.001 0.000 0.290 211 G HA3 0.710 4.671 3.960 0.001 0.000 0.290 211 G C -1.183 173.826 174.900 0.182 0.000 1.355 211 G CA -0.521 44.766 45.100 0.311 0.000 0.903 211 G HN 0.022 nan 8.290 nan 0.000 0.474 212 I N 0.830 121.519 120.570 0.198 0.000 2.499 212 I HA 0.213 4.383 4.170 0.001 0.000 0.288 212 I C -0.131 176.143 176.117 0.261 0.000 1.048 212 I CA -0.966 60.441 61.300 0.177 0.000 1.062 212 I CB 2.254 40.326 38.000 0.119 0.000 1.238 212 I HN 0.105 nan 8.210 nan 0.000 0.426 213 V N 4.999 125.083 119.914 0.283 0.000 2.475 213 V HA -0.067 4.053 4.120 0.001 0.000 0.292 213 V C 1.063 177.211 176.094 0.091 0.000 1.003 213 V CA 0.888 63.352 62.300 0.274 0.000 1.120 213 V CB 0.696 32.659 31.823 0.232 0.000 0.937 213 V HN 0.988 nan 8.190 nan 0.000 0.476 214 S N 5.203 120.858 115.700 -0.076 0.000 2.931 214 S HA 0.279 4.750 4.470 0.001 0.000 0.251 214 S C 0.197 174.921 174.600 0.207 0.000 1.078 214 S CA 0.117 58.365 58.200 0.079 0.000 0.835 214 S CB 0.476 63.730 63.200 0.091 0.000 0.798 214 S HN 0.885 nan 8.310 nan 0.000 0.495 215 W N -0.889 120.276 121.300 -0.225 0.000 2.727 215 W HA 0.586 5.246 4.660 0.001 0.000 0.445 215 W C 0.186 176.565 176.519 -0.233 0.000 1.002 215 W CA -0.350 56.896 57.345 -0.165 0.000 1.253 215 W CB -0.078 29.291 29.460 -0.151 0.000 1.435 215 W HN 0.564 nan 8.180 nan 0.000 0.623 216 G N 0.573 109.532 108.800 0.266 0.000 2.292 216 G HA2 0.513 4.473 3.960 0.001 0.000 0.194 216 G HA3 0.513 4.473 3.960 0.001 0.000 0.194 216 G C -0.690 174.366 174.900 0.260 0.000 1.329 216 G CA 1.002 46.112 45.100 0.018 0.000 1.100 216 G HN 2.082 nan 8.290 nan 0.000 0.470 220 c N -1.581 117.072 118.600 0.088 0.000 5.883 220 c HA -0.217 4.354 4.570 0.001 0.000 0.328 220 c C 1.298 175.439 174.090 0.083 0.000 2.430 220 c CA 2.097 58.478 56.329 0.087 0.000 2.194 220 c CB -1.720 40.837 42.510 0.079 0.000 3.232 220 c HN 2.480 nan 8.230 nan 0.000 0.263 221 Q N -0.140 119.692 119.800 0.054 0.000 1.513 221 Q HA -0.118 4.222 4.340 0.001 0.000 0.250 221 Q C 0.825 176.847 176.000 0.038 0.000 1.246 221 Q CA 3.158 58.988 55.803 0.046 0.000 0.946 221 Q CB -1.236 27.533 28.738 0.052 0.000 2.489 221 Q HN 0.887 nan 8.270 nan 0.000 0.387 222 K N 0.052 120.470 120.400 0.030 0.000 3.332 222 K HA 0.393 4.714 4.320 0.001 0.000 0.254 222 K C 0.440 177.056 176.600 0.026 0.000 1.304 222 K CA 0.720 57.022 56.287 0.024 0.000 1.215 222 K CB -0.536 31.972 32.500 0.013 0.000 2.064 222 K HN 0.519 nan 8.250 nan 0.000 0.423 223 N N 0.601 119.303 118.700 0.004 0.000 2.546 223 N HA 0.161 4.902 4.740 0.001 0.000 0.286 223 N C -0.973 174.519 175.510 -0.030 0.000 1.259 223 N CA -0.601 52.452 53.050 0.005 0.000 0.939 223 N CB 0.397 38.873 38.487 -0.018 0.000 1.243 223 N HN 0.025 nan 8.380 nan 0.000 0.511 224 K N 1.866 122.256 120.400 -0.016 0.000 2.264 224 K HA 0.287 4.608 4.320 0.001 0.000 0.277 224 K C -2.354 174.277 176.600 0.052 0.000 1.067 224 K CA -1.815 54.446 56.287 -0.043 0.000 0.900 224 K CB 1.216 33.699 32.500 -0.029 0.000 1.124 224 K HN 0.196 nan 8.250 nan 0.000 0.469 225 P HA -0.002 nan 4.420 nan 0.000 0.271 225 P C 0.198 177.520 177.300 0.035 0.000 1.244 225 P CA -0.311 62.834 63.100 0.075 0.000 0.793 225 P CB 0.561 32.309 31.700 0.080 0.000 0.984 226 G N -0.923 107.860 108.800 -0.028 0.000 2.522 226 G HA2 0.547 4.508 3.960 0.001 0.000 0.304 226 G HA3 0.547 4.508 3.960 0.001 0.000 0.304 226 G C -1.193 173.268 174.900 -0.732 0.000 1.210 226 G CA -0.554 44.333 45.100 -0.356 0.000 0.960 226 G HN 0.352 nan 8.290 nan 0.000 0.497 227 V N -0.092 119.045 119.914 -1.294 0.000 2.656 227 V HA 0.528 4.649 4.120 0.001 0.000 0.307 227 V C -1.326 173.894 176.094 -1.456 0.000 1.051 227 V CA -0.716 60.794 62.300 -1.316 0.000 0.893 227 V CB 1.264 32.062 31.823 -1.709 0.000 0.999 227 V HN 0.643 nan 8.190 nan 0.000 0.426 228 Y N 0.299 120.130 120.300 -0.782 0.000 2.536 228 Y HA 0.528 5.079 4.550 0.001 0.000 0.347 228 Y C 0.717 176.314 175.900 -0.506 0.000 1.000 228 Y CA -0.892 56.801 58.100 -0.679 0.000 1.051 228 Y CB 2.001 39.879 38.460 -0.970 0.000 1.259 228 Y HN 0.529 nan 8.280 nan 0.000 0.468 229 T N 2.239 116.767 114.554 -0.043 0.000 2.799 229 T HA 0.080 4.430 4.350 0.001 0.000 0.296 229 T C 0.086 174.924 174.700 0.231 0.000 0.947 229 T CA -0.483 61.656 62.100 0.064 0.000 1.141 229 T CB 0.017 68.905 68.868 0.034 0.000 0.891 229 T HN 0.400 nan 8.240 nan 0.000 0.533 230 K N 4.456 125.063 120.400 0.345 0.000 2.142 230 K HA 0.213 4.534 4.320 0.001 0.000 0.250 230 K C 1.174 178.021 176.600 0.412 0.000 1.148 230 K CA -0.267 56.323 56.287 0.504 0.000 1.040 230 K CB -0.538 32.214 32.500 0.420 0.000 1.569 230 K HN 0.379 nan 8.250 nan 0.000 0.361 231 V N 2.470 122.597 119.914 0.355 0.000 2.428 231 V HA -0.430 3.690 4.120 0.001 0.000 0.255 231 V C 2.225 178.483 176.094 0.273 0.000 1.080 231 V CA 2.151 64.640 62.300 0.315 0.000 1.083 231 V CB -1.237 30.704 31.823 0.197 0.000 0.665 231 V HN 1.015 nan 8.190 nan 0.000 0.461 232 c N -0.726 117.975 118.600 0.168 0.000 2.449 232 c HA -0.045 4.526 4.570 0.001 0.000 0.283 232 c C 2.142 176.276 174.090 0.072 0.000 1.453 232 c CA 0.685 57.067 56.329 0.089 0.000 1.779 232 c CB -2.244 40.282 42.510 0.025 0.000 1.779 232 c HN 0.642 nan 8.230 nan 0.000 0.546 233 N N -0.593 118.160 118.700 0.088 0.000 2.270 233 N HA -0.016 4.724 4.740 0.001 0.000 0.181 233 N C 0.575 175.939 175.510 -0.243 0.000 1.016 233 N CA 1.234 54.202 53.050 -0.137 0.000 0.870 233 N CB -0.128 38.161 38.487 -0.330 0.000 0.979 233 N HN 0.705 nan 8.380 nan 0.000 0.431 234 Y N -0.476 119.892 120.300 0.114 0.000 2.584 234 Y HA 0.199 4.749 4.550 0.001 0.000 0.254 234 Y C 1.625 177.659 175.900 0.223 0.000 1.177 234 Y CA -0.414 57.804 58.100 0.197 0.000 1.216 234 Y CB 0.393 39.009 38.460 0.260 0.000 1.172 234 Y HN -0.158 nan 8.280 nan 0.000 0.529 235 V N -0.453 119.605 119.914 0.241 0.000 2.278 235 V HA -0.366 3.755 4.120 0.001 0.000 0.251 235 V C 2.035 178.204 176.094 0.125 0.000 1.062 235 V CA 2.610 65.001 62.300 0.152 0.000 1.038 235 V CB -0.761 31.111 31.823 0.083 0.000 0.646 235 V HN 0.418 nan 8.190 nan 0.000 0.447 236 S N -1.763 114.012 115.700 0.124 0.000 2.368 236 S HA -0.226 4.245 4.470 0.001 0.000 0.224 236 S C 1.458 176.133 174.600 0.124 0.000 1.029 236 S CA 1.467 59.721 58.200 0.089 0.000 0.988 236 S CB -0.552 62.690 63.200 0.070 0.000 0.838 236 S HN 0.721 nan 8.310 nan 0.000 0.462 237 W N 2.674 124.006 121.300 0.053 0.000 2.301 237 W HA -0.220 4.439 4.660 -0.000 0.000 0.325 237 W C 1.799 178.318 176.519 -0.000 0.000 1.250 237 W CA 1.402 58.781 57.345 0.056 0.000 1.261 237 W CB -0.788 28.779 29.460 0.178 0.000 1.157 237 W HN 0.181 nan 8.180 nan 0.000 0.473 238 I N 0.601 121.163 120.570 -0.012 0.000 2.091 238 I HA -0.423 3.747 4.170 0.001 0.000 0.239 238 I C 2.495 178.386 176.117 -0.376 0.000 1.061 238 I CA 2.197 63.306 61.300 -0.318 0.000 1.317 238 I CB -0.805 37.170 38.000 -0.042 0.000 1.031 238 I HN 0.003 nan 8.210 nan 0.000 0.401 239 K N 0.154 120.436 120.400 -0.197 0.000 2.103 239 K HA -0.262 4.058 4.320 0.001 0.000 0.207 239 K C 2.141 178.592 176.600 -0.248 0.000 1.048 239 K CA 1.440 57.606 56.287 -0.202 0.000 0.930 239 K CB -0.279 32.160 32.500 -0.101 0.000 0.716 239 K HN 0.463 nan 8.250 nan 0.000 0.444 240 Q N 0.841 120.499 119.800 -0.235 0.000 2.096 240 Q HA -0.088 4.253 4.340 0.001 0.000 0.197 240 Q C 1.721 177.538 176.000 -0.305 0.000 0.964 240 Q CA 1.602 57.282 55.803 -0.205 0.000 0.838 240 Q CB -0.090 28.576 28.738 -0.120 0.000 0.906 240 Q HN 0.167 nan 8.270 nan 0.000 0.444 241 T N 2.192 116.458 114.554 -0.480 0.000 2.674 241 T HA -0.060 4.290 4.350 0.001 0.000 0.265 241 T C 2.047 176.423 174.700 -0.539 0.000 1.039 241 T CA 1.409 63.181 62.100 -0.546 0.000 1.150 241 T CB -0.269 67.999 68.868 -1.000 0.000 0.864 241 T HN 0.253 nan 8.240 nan 0.000 0.427 242 I N 1.258 121.366 120.570 -0.771 0.000 2.194 242 I HA -0.228 3.942 4.170 0.001 0.000 0.246 242 I C 2.465 178.267 176.117 -0.526 0.000 1.093 242 I CA 1.194 61.823 61.300 -1.118 0.000 1.355 242 I CB -0.309 36.900 38.000 -1.318 0.000 1.046 242 I HN 0.192 nan 8.210 nan 0.000 0.413 243 A N -1.036 121.582 122.820 -0.336 0.000 2.252 243 A HA 0.031 4.352 4.320 0.001 0.000 0.207 243 A C 1.984 179.514 177.584 -0.091 0.000 1.194 243 A CA 0.760 52.712 52.037 -0.141 0.000 0.809 243 A CB -0.246 18.688 19.000 -0.111 0.000 0.814 243 A HN 0.331 nan 8.150 nan 0.000 0.482 244 S N -0.432 115.193 115.700 -0.125 0.000 2.559 244 S HA 0.157 4.627 4.470 0.001 0.000 0.226 244 S C 0.297 174.919 174.600 0.036 0.000 1.000 244 S CA -0.344 57.831 58.200 -0.041 0.000 0.948 244 S CB -0.012 63.152 63.200 -0.060 0.000 0.870 244 S HN 0.683 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.765 118.700 0.108 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.195 53.050 0.242 0.000 0.885 245 N CB 0.000 38.677 38.487 0.316 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667