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 3bdm_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 T N 3.376 117.929 114.554 -0.001 0.000 2.949 2 T HA 0.717 5.067 4.350 -0.000 0.000 0.300 2 T C -0.495 174.215 174.700 0.018 0.000 0.988 2 T CA -0.658 61.444 62.100 0.003 0.000 0.993 2 T CB 0.313 69.175 68.868 -0.011 0.000 0.984 2 T HN 0.675 nan 8.240 nan 0.000 0.442 3 I N 1.018 121.606 120.570 0.030 0.000 2.647 3 I HA 0.954 5.124 4.170 -0.000 0.000 0.295 3 I C -0.659 175.488 176.117 0.051 0.000 1.078 3 I CA -1.443 59.884 61.300 0.045 0.000 1.048 3 I CB 2.127 40.161 38.000 0.058 0.000 1.239 3 I HN 0.442 nan 8.210 nan 0.000 0.421 4 V N 1.105 121.056 119.914 0.062 0.000 3.130 4 V HA 1.041 5.161 4.120 -0.000 0.000 0.310 4 V C -0.303 175.841 176.094 0.083 0.000 1.158 4 V CA -0.403 61.942 62.300 0.076 0.000 1.029 4 V CB 1.524 33.401 31.823 0.090 0.000 1.057 4 V HN 1.144 nan 8.190 nan 0.000 0.436 5 G N 0.504 109.360 108.800 0.094 0.000 2.687 5 G HA2 0.668 4.628 3.960 -0.000 0.000 0.301 5 G HA3 0.668 4.628 3.960 -0.000 0.000 0.301 5 G C -1.582 173.405 174.900 0.145 0.000 1.416 5 G CA -0.680 44.480 45.100 0.098 0.000 1.005 5 G HN 1.196 nan 8.290 nan 0.000 0.509 6 V N 2.640 122.664 119.914 0.183 0.000 2.569 6 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 6 V C -0.227 176.066 176.094 0.333 0.000 1.044 6 V CA -1.126 61.343 62.300 0.282 0.000 0.874 6 V CB 1.861 33.859 31.823 0.292 0.000 1.002 6 V HN 0.661 nan 8.190 nan 0.000 0.424 7 K N 4.212 124.842 120.400 0.383 0.000 2.174 7 K HA 0.648 4.968 4.320 -0.000 0.000 0.275 7 K C -0.732 176.138 176.600 0.450 0.000 1.015 7 K CA -0.149 56.346 56.287 0.347 0.000 0.933 7 K CB 1.665 34.348 32.500 0.306 0.000 1.025 7 K HN 0.648 nan 8.250 nan 0.000 0.463 8 F N -0.495 119.545 119.950 0.149 0.000 2.654 8 F HA 0.300 4.827 4.527 -0.000 0.000 0.334 8 F C 0.434 176.264 175.800 0.051 0.000 1.078 8 F CA -1.531 56.521 58.000 0.086 0.000 0.986 8 F CB 0.096 39.120 39.000 0.039 0.000 1.362 8 F HN 0.447 nan 8.300 nan 0.000 0.498 9 N N -0.352 118.406 118.700 0.096 0.000 2.830 9 N HA -0.034 4.706 4.740 -0.000 0.000 0.322 9 N C -2.467 172.927 175.510 -0.193 0.000 1.189 9 N CA -0.750 52.283 53.050 -0.028 0.000 1.153 9 N CB -1.459 37.067 38.487 0.064 0.000 1.396 9 N HN 0.416 nan 8.380 nan 0.000 0.552 10 P HA 0.041 nan 4.420 nan 0.000 0.234 10 P C 0.510 177.864 177.300 0.089 0.000 1.457 10 P CA 0.397 63.544 63.100 0.077 0.000 0.891 10 P CB -0.289 31.451 31.700 0.066 0.000 1.734 11 G N -1.250 106.805 108.800 -1.241 0.000 3.262 11 G HA2 0.623 4.583 3.960 -0.000 0.000 0.229 11 G HA3 0.623 4.583 3.960 -0.000 0.000 0.229 11 G C -1.346 173.144 174.900 -0.683 0.000 1.280 11 G CA -0.413 44.164 45.100 -0.870 0.000 0.951 11 G HN 0.153 nan 8.290 nan 0.000 0.589 12 V N -1.337 118.540 119.914 -0.062 0.000 3.087 12 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 12 V C -1.391 174.887 176.094 0.305 0.000 1.187 12 V CA -0.693 61.711 62.300 0.173 0.000 0.999 12 V CB 1.992 33.845 31.823 0.051 0.000 1.049 12 V HN 1.154 nan 8.190 nan 0.000 0.431 13 V N 7.137 127.204 119.914 0.255 0.000 2.760 13 V HA 0.769 4.889 4.120 -0.000 0.000 0.309 13 V C -0.916 175.230 176.094 0.088 0.000 1.077 13 V CA -0.365 62.011 62.300 0.126 0.000 0.910 13 V CB 1.850 33.700 31.823 0.045 0.000 1.008 13 V HN 1.040 nan 8.190 nan 0.000 0.424 14 I N 4.278 124.876 120.570 0.047 0.000 2.608 14 I HA 1.048 5.218 4.170 -0.000 0.000 0.295 14 I C -0.364 175.772 176.117 0.032 0.000 1.049 14 I CA -0.603 60.734 61.300 0.062 0.000 1.063 14 I CB 1.970 40.027 38.000 0.095 0.000 1.248 14 I HN 0.860 nan 8.210 nan 0.000 0.424 15 A N 3.894 126.740 122.820 0.043 0.000 2.527 15 A HA 1.050 5.370 4.320 -0.000 0.000 0.293 15 A C -0.919 176.691 177.584 0.043 0.000 1.117 15 A CA -0.275 51.780 52.037 0.030 0.000 0.723 15 A CB 1.786 20.799 19.000 0.022 0.000 1.313 15 A HN 1.601 nan 8.150 nan 0.000 0.411 16 A N 0.319 123.160 122.820 0.034 0.000 2.601 16 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 16 A C -1.182 176.405 177.584 0.006 0.000 1.075 16 A CA -0.106 51.947 52.037 0.027 0.000 0.671 16 A CB 0.780 19.802 19.000 0.037 0.000 1.277 16 A HN 1.110 nan 8.150 nan 0.000 0.417 17 D N -0.700 119.694 120.400 -0.010 0.000 2.478 17 D HA 0.408 5.048 4.640 -0.000 0.000 0.269 17 D C 0.561 176.849 176.300 -0.021 0.000 1.232 17 D CA 0.542 54.519 54.000 -0.039 0.000 1.059 17 D CB 0.985 41.746 40.800 -0.065 0.000 1.104 17 D HN 0.732 nan 8.370 nan 0.000 0.566 18 T N -3.716 110.818 114.554 -0.033 0.000 3.252 18 T HA 0.181 4.531 4.350 -0.000 0.000 0.286 18 T C 0.552 175.245 174.700 -0.011 0.000 1.013 18 T CA -0.720 61.372 62.100 -0.013 0.000 0.914 18 T CB 0.012 68.873 68.868 -0.012 0.000 1.131 18 T HN 0.443 nan 8.240 nan 0.000 0.529 19 R N 1.233 121.722 120.500 -0.018 0.000 2.346 19 R HA 0.629 4.969 4.340 -0.000 0.000 0.311 19 R C -0.877 175.425 176.300 0.004 0.000 0.983 19 R CA -0.282 55.811 56.100 -0.011 0.000 0.880 19 R CB 1.174 31.459 30.300 -0.025 0.000 1.100 19 R HN 0.209 nan 8.270 nan 0.000 0.453 20 S N 2.308 118.015 115.700 0.011 0.000 2.503 20 S HA 0.618 5.088 4.470 -0.000 0.000 0.301 20 S C -0.929 173.680 174.600 0.016 0.000 1.087 20 S CA -0.378 57.834 58.200 0.019 0.000 1.042 20 S CB 1.557 64.772 63.200 0.025 0.000 1.043 20 S HN 0.758 nan 8.310 nan 0.000 0.489 21 T N 1.407 115.971 114.554 0.017 0.000 2.864 21 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 21 T C -1.680 173.030 174.700 0.017 0.000 1.166 21 T CA -0.900 61.209 62.100 0.015 0.000 1.007 21 T CB 1.609 70.484 68.868 0.012 0.000 1.219 21 T HN 0.594 nan 8.240 nan 0.000 0.506 22 Q N 1.029 120.838 119.800 0.015 0.000 2.414 22 Q HA 0.533 4.873 4.340 -0.000 0.000 0.256 22 Q C 0.646 176.654 176.000 0.013 0.000 0.974 22 Q CA -0.559 55.252 55.803 0.014 0.000 0.723 22 Q CB 1.504 30.250 28.738 0.013 0.000 1.281 22 Q HN 1.416 nan 8.270 nan 0.000 0.470 23 G N 3.994 112.802 108.800 0.013 0.000 2.561 23 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.289 23 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.289 23 G C -1.760 173.147 174.900 0.012 0.000 1.169 23 G CA 0.139 45.246 45.100 0.012 0.000 0.980 23 G HN 0.582 nan 8.290 nan 0.000 0.550 24 P HA 0.409 nan 4.420 nan 0.000 0.274 24 P C -0.115 177.192 177.300 0.011 0.000 1.352 24 P CA -0.074 63.033 63.100 0.012 0.000 0.947 24 P CB 0.413 32.120 31.700 0.012 0.000 1.437 25 I N 0.905 121.482 120.570 0.011 0.000 2.353 25 I HA 0.104 4.274 4.170 -0.000 0.000 0.293 25 I C 0.559 176.683 176.117 0.011 0.000 0.992 25 I CA -1.677 59.629 61.300 0.010 0.000 1.268 25 I CB 1.339 39.345 38.000 0.009 0.000 1.387 25 I HN -0.300 nan 8.210 nan 0.000 0.478 26 V N 7.080 127.000 119.914 0.010 0.000 2.446 26 V HA 0.184 4.304 4.120 -0.000 0.000 0.276 26 V C 1.288 177.389 176.094 0.011 0.000 1.030 26 V CA 0.215 62.521 62.300 0.010 0.000 1.033 26 V CB 0.437 32.265 31.823 0.009 0.000 0.993 26 V HN 0.998 nan 8.190 nan 0.000 0.477 27 A N 4.148 126.976 122.820 0.012 0.000 1.855 27 A HA 0.026 4.346 4.320 -0.000 0.000 0.213 27 A C 1.007 178.600 177.584 0.015 0.000 1.195 27 A CA 0.963 53.008 52.037 0.014 0.000 0.610 27 A CB 0.008 19.018 19.000 0.016 0.000 0.837 27 A HN 0.714 nan 8.150 nan 0.000 0.444 28 D N -1.460 118.950 120.400 0.016 0.000 2.549 28 D HA 0.363 5.003 4.640 -0.000 0.000 0.251 28 D C 0.196 176.503 176.300 0.012 0.000 1.153 28 D CA -0.407 53.603 54.000 0.016 0.000 0.861 28 D CB 1.355 42.169 40.800 0.022 0.000 1.207 28 D HN 0.089 nan 8.370 nan 0.000 0.543 29 K N 1.870 122.276 120.400 0.010 0.000 2.439 29 K HA 0.016 4.336 4.320 -0.000 0.000 0.197 29 K C 0.544 177.144 176.600 0.001 0.000 1.041 29 K CA 0.402 56.692 56.287 0.004 0.000 0.970 29 K CB 0.177 32.680 32.500 0.006 0.000 0.773 29 K HN 0.341 nan 8.250 nan 0.000 0.479 30 N N 0.697 119.402 118.700 0.008 0.000 2.700 30 N HA 0.050 4.790 4.740 -0.000 0.000 0.242 30 N C -1.014 174.509 175.510 0.022 0.000 1.541 30 N CA -0.462 52.594 53.050 0.009 0.000 0.764 30 N CB 0.408 38.900 38.487 0.009 0.000 1.319 30 N HN 0.117 nan 8.380 nan 0.000 0.518 31 C N 0.321 119.635 119.300 0.024 0.000 2.362 31 C HA 0.909 5.369 4.460 -0.000 0.000 0.363 31 C C 0.943 175.957 174.990 0.040 0.000 1.220 31 C CA -0.523 58.517 59.018 0.037 0.000 2.379 31 C CB 0.459 28.223 27.740 0.039 0.000 2.351 31 C HN 0.523 nan 8.230 nan 0.000 0.582 32 A N 1.792 124.641 122.820 0.049 0.000 2.252 32 A HA 0.520 4.840 4.320 -0.000 0.000 0.309 32 A C 0.624 178.176 177.584 -0.053 0.000 1.285 32 A CA -0.554 51.509 52.037 0.044 0.000 0.900 32 A CB 0.091 19.148 19.000 0.096 0.000 1.157 32 A HN 0.961 nan 8.150 nan 0.000 0.536 33 K N 1.752 122.113 120.400 -0.065 0.000 2.387 33 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 33 K C -0.679 175.724 176.600 -0.329 0.000 1.022 33 K CA -0.070 56.136 56.287 -0.136 0.000 1.128 33 K CB 0.136 32.642 32.500 0.010 0.000 0.853 33 K HN 0.449 nan 8.250 nan 0.000 0.523 34 L N 2.335 123.398 121.223 -0.266 0.000 2.265 34 L HA 0.202 4.542 4.340 -0.000 0.000 0.289 34 L C -0.329 176.379 176.870 -0.271 0.000 1.033 34 L CA -0.268 54.516 54.840 -0.094 0.000 0.814 34 L CB 0.446 42.646 42.059 0.235 0.000 1.203 34 L HN 0.125 nan 8.230 nan 0.000 0.423 35 H N 3.387 122.525 119.070 0.113 0.000 2.469 35 H HA 0.388 4.944 4.556 -0.000 0.000 0.342 35 H C -0.371 174.741 175.328 -0.359 0.000 1.115 35 H CA -0.717 55.273 56.048 -0.096 0.000 1.204 35 H CB 1.993 31.702 29.762 -0.089 0.000 1.492 35 H HN 0.419 nan 8.280 nan 0.000 0.499 36 R N 3.306 123.386 120.500 -0.700 0.000 2.196 36 R HA 0.223 4.563 4.340 -0.000 0.000 0.340 36 R C 0.442 176.364 176.300 -0.631 0.000 1.043 36 R CA -0.206 55.101 56.100 -1.322 0.000 0.883 36 R CB 0.195 29.488 30.300 -1.679 0.000 1.078 36 R HN 0.636 nan 8.270 nan 0.000 0.462 37 I N 1.684 121.970 120.570 -0.473 0.000 2.494 37 I HA -0.063 4.107 4.170 -0.000 0.000 0.250 37 I C 0.578 176.556 176.117 -0.231 0.000 1.112 37 I CA 0.636 61.782 61.300 -0.256 0.000 1.438 37 I CB 0.177 38.087 38.000 -0.148 0.000 1.111 37 I HN 0.628 nan 8.210 nan 0.000 0.431 38 S N -1.545 114.003 115.700 -0.254 0.000 2.625 38 S HA 0.394 4.864 4.470 -0.000 0.000 0.271 38 S C -2.348 172.172 174.600 -0.134 0.000 1.161 38 S CA -1.149 56.964 58.200 -0.145 0.000 0.820 38 S CB 1.421 64.593 63.200 -0.048 0.000 1.137 38 S HN -0.285 nan 8.310 nan 0.000 0.470 39 P HA -0.091 nan 4.420 nan 0.000 0.218 39 P C 0.269 177.755 177.300 0.309 0.000 1.152 39 P CA 1.574 64.748 63.100 0.123 0.000 0.857 39 P CB -0.010 31.753 31.700 0.105 0.000 0.787 40 K N -1.522 119.017 120.400 0.232 0.000 2.676 40 K HA 0.317 4.637 4.320 -0.000 0.000 0.205 40 K C -0.176 176.605 176.600 0.302 0.000 1.084 40 K CA -0.074 56.394 56.287 0.302 0.000 1.057 40 K CB 0.663 33.276 32.500 0.188 0.000 0.791 40 K HN 0.116 nan 8.250 nan 0.000 0.484 41 I N 1.231 121.962 120.570 0.268 0.000 2.542 41 I HA 0.280 4.450 4.170 -0.000 0.000 0.278 41 I C -1.317 174.883 176.117 0.138 0.000 1.069 41 I CA -0.709 60.712 61.300 0.201 0.000 1.100 41 I CB 0.754 38.802 38.000 0.080 0.000 1.204 41 I HN 0.002 nan 8.210 nan 0.000 0.470 42 W N 5.299 126.623 121.300 0.041 0.000 2.570 42 W HA 0.596 5.256 4.660 -0.000 0.000 0.337 42 W C -0.069 176.483 176.519 0.056 0.000 1.067 42 W CA -0.754 56.610 57.345 0.032 0.000 1.229 42 W CB 1.426 30.895 29.460 0.014 0.000 1.355 42 W HN 0.325 nan 8.180 nan 0.000 0.555 43 C N 3.006 122.451 119.300 0.242 0.000 2.369 43 C HA 0.893 5.353 4.460 -0.000 0.000 0.322 43 C C -0.039 175.096 174.990 0.243 0.000 1.258 43 C CA -0.529 58.610 59.018 0.201 0.000 1.487 43 C CB -0.647 27.169 27.740 0.127 0.000 2.165 43 C HN 0.737 nan 8.230 nan 0.000 0.483 44 A N 4.104 127.041 122.820 0.195 0.000 2.290 44 A HA 0.841 5.161 4.320 -0.000 0.000 0.310 44 A C 0.181 177.875 177.584 0.183 0.000 1.202 44 A CA 0.026 52.163 52.037 0.167 0.000 0.837 44 A CB 0.670 19.742 19.000 0.121 0.000 1.139 44 A HN 1.584 nan 8.150 nan 0.000 0.509 45 G N 0.274 109.205 108.800 0.219 0.000 2.617 45 G HA2 0.720 4.680 3.960 -0.000 0.000 0.306 45 G HA3 0.720 4.680 3.960 -0.000 0.000 0.306 45 G C -0.469 174.530 174.900 0.164 0.000 1.360 45 G CA 0.231 45.449 45.100 0.197 0.000 0.983 45 G HN 1.335 nan 8.290 nan 0.000 0.496 46 A N 0.623 123.536 122.820 0.155 0.000 2.344 46 A HA 1.064 5.384 4.320 -0.000 0.000 0.307 46 A C 0.806 178.531 177.584 0.235 0.000 1.151 46 A CA 0.355 52.483 52.037 0.152 0.000 0.842 46 A CB 1.262 20.325 19.000 0.105 0.000 1.350 46 A HN 2.604 nan 8.150 nan 0.000 0.459 47 G N -0.976 107.952 108.800 0.212 0.000 2.601 47 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.224 47 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.224 47 G C -0.032 174.954 174.900 0.143 0.000 1.171 47 G CA 0.004 45.275 45.100 0.285 0.000 1.009 47 G HN 1.405 nan 8.290 nan 0.000 0.589 48 T N 2.289 116.906 114.554 0.106 0.000 2.739 48 T HA 0.557 4.907 4.350 -0.000 0.000 0.298 48 T C 1.667 176.388 174.700 0.036 0.000 0.929 48 T CA 1.062 63.194 62.100 0.054 0.000 1.014 48 T CB 0.927 69.811 68.868 0.027 0.000 0.914 48 T HN 1.579 nan 8.240 nan 0.000 0.509 49 A N 4.229 127.077 122.820 0.046 0.000 1.894 49 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 49 A C 2.579 180.174 177.584 0.018 0.000 1.237 49 A CA 2.318 54.385 52.037 0.051 0.000 0.660 49 A CB -1.178 17.855 19.000 0.055 0.000 0.835 49 A HN 0.904 nan 8.150 nan 0.000 0.461 50 A N -1.016 121.806 122.820 0.003 0.000 2.024 50 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 50 A C 1.755 179.307 177.584 -0.054 0.000 1.164 50 A CA 2.104 54.129 52.037 -0.020 0.000 0.643 50 A CB -0.565 18.425 19.000 -0.017 0.000 0.806 50 A HN 0.540 nan 8.150 nan 0.000 0.451 51 D N -0.803 119.564 120.400 -0.056 0.000 2.137 51 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 51 D C 2.442 178.668 176.300 -0.123 0.000 0.970 51 D CA 2.031 55.977 54.000 -0.090 0.000 0.837 51 D CB -0.593 40.156 40.800 -0.086 0.000 0.981 51 D HN 0.606 nan 8.370 nan 0.000 0.475 52 T N -0.811 113.677 114.554 -0.110 0.000 2.746 52 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 52 T C 1.876 176.353 174.700 -0.371 0.000 1.039 52 T CA 1.492 63.487 62.100 -0.176 0.000 1.142 52 T CB -0.143 68.689 68.868 -0.060 0.000 0.866 52 T HN -0.058 nan 8.240 nan 0.000 0.444 53 E N 2.208 122.221 120.200 -0.311 0.000 2.031 53 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 53 E C 2.381 178.831 176.600 -0.251 0.000 0.994 53 E CA 1.612 57.808 56.400 -0.340 0.000 0.800 53 E CB -0.985 28.652 29.700 -0.105 0.000 0.752 53 E HN 0.608 nan 8.360 nan 0.000 0.447 54 A N 0.282 122.999 122.820 -0.173 0.000 1.858 54 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 54 A C 2.584 180.060 177.584 -0.180 0.000 1.190 54 A CA 1.726 53.674 52.037 -0.148 0.000 0.617 54 A CB -1.159 17.772 19.000 -0.116 0.000 0.827 54 A HN 0.254 nan 8.150 nan 0.000 0.443 55 V N -0.519 119.282 119.914 -0.188 0.000 2.490 55 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 55 V C 2.646 178.606 176.094 -0.223 0.000 1.061 55 V CA 2.769 64.946 62.300 -0.205 0.000 1.064 55 V CB -0.696 31.043 31.823 -0.141 0.000 0.670 55 V HN 0.653 nan 8.190 nan 0.000 0.461 56 T N -0.686 113.718 114.554 -0.249 0.000 2.746 56 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 56 T C 1.804 176.382 174.700 -0.205 0.000 1.039 56 T CA 1.957 63.910 62.100 -0.245 0.000 1.142 56 T CB -0.101 68.533 68.868 -0.390 0.000 0.866 56 T HN 0.629 nan 8.240 nan 0.000 0.444 57 Q N 0.068 119.750 119.800 -0.196 0.000 2.046 57 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 57 Q C 2.349 178.258 176.000 -0.151 0.000 0.975 57 Q CA 1.091 56.801 55.803 -0.156 0.000 0.836 57 Q CB -0.383 28.278 28.738 -0.129 0.000 0.896 57 Q HN 0.317 nan 8.270 nan 0.000 0.428 58 L N 0.953 122.072 121.223 -0.173 0.000 1.978 58 L HA -0.237 4.103 4.340 -0.000 0.000 0.218 58 L C 2.047 178.807 176.870 -0.184 0.000 1.075 58 L CA 1.790 56.519 54.840 -0.186 0.000 0.767 58 L CB -0.625 41.275 42.059 -0.265 0.000 0.890 58 L HN 0.152 nan 8.230 nan 0.000 0.434 59 I N 0.151 120.596 120.570 -0.208 0.000 2.286 59 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 59 I C 2.512 178.547 176.117 -0.137 0.000 1.115 59 I CA 1.470 62.665 61.300 -0.174 0.000 1.392 59 I CB -1.415 36.483 38.000 -0.169 0.000 1.065 59 I HN 0.373 nan 8.210 nan 0.000 0.418 60 G N -1.144 107.572 108.800 -0.139 0.000 2.446 60 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 60 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 60 G C 1.841 176.681 174.900 -0.100 0.000 1.168 60 G CA 1.109 46.133 45.100 -0.127 0.000 0.771 60 G HN 0.429 nan 8.290 nan 0.000 0.551 61 S N 0.806 116.448 115.700 -0.096 0.000 2.356 61 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 61 S C 2.338 176.907 174.600 -0.053 0.000 1.032 61 S CA 1.705 59.863 58.200 -0.070 0.000 1.005 61 S CB -0.381 62.777 63.200 -0.071 0.000 0.867 61 S HN 0.403 nan 8.310 nan 0.000 0.449 62 N N 1.257 119.917 118.700 -0.067 0.000 2.244 62 N HA 0.055 4.795 4.740 -0.000 0.000 0.183 62 N C 1.759 177.253 175.510 -0.025 0.000 1.016 62 N CA 1.097 54.117 53.050 -0.050 0.000 0.866 62 N CB -0.440 38.000 38.487 -0.078 0.000 0.980 62 N HN 0.468 nan 8.380 nan 0.000 0.430 63 I N 1.174 121.714 120.570 -0.050 0.000 2.394 63 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 63 I C 2.457 178.597 176.117 0.039 0.000 1.136 63 I CA 0.854 62.138 61.300 -0.027 0.000 1.425 63 I CB -0.073 37.889 38.000 -0.063 0.000 1.079 63 I HN 0.225 nan 8.210 nan 0.000 0.425 64 E N 1.508 121.714 120.200 0.009 0.000 2.028 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 64 E C 2.371 179.000 176.600 0.049 0.000 0.988 64 E CA 1.144 57.556 56.400 0.020 0.000 0.799 64 E CB -0.057 29.637 29.700 -0.009 0.000 0.755 64 E HN 0.417 nan 8.360 nan 0.000 0.447 65 L N 0.676 121.926 121.223 0.045 0.000 2.079 65 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 65 L C 2.951 179.886 176.870 0.108 0.000 1.081 65 L CA 1.491 56.368 54.840 0.063 0.000 0.752 65 L CB -0.809 41.274 42.059 0.040 0.000 0.896 65 L HN 0.413 nan 8.230 nan 0.000 0.433 66 H N -0.639 118.430 119.070 -0.002 0.000 2.357 66 H HA -0.161 4.395 4.556 -0.000 0.000 0.301 66 H C 2.449 177.811 175.328 0.056 0.000 1.082 66 H CA 1.740 57.785 56.048 -0.004 0.000 1.342 66 H CB 0.287 30.022 29.762 -0.046 0.000 1.389 66 H HN 0.242 nan 8.280 nan 0.000 0.511 67 S N 0.021 115.819 115.700 0.165 0.000 2.353 67 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 67 S C 2.305 176.929 174.600 0.040 0.000 1.035 67 S CA 1.288 59.546 58.200 0.097 0.000 1.025 67 S CB -0.304 62.950 63.200 0.090 0.000 0.902 67 S HN 0.275 nan 8.310 nan 0.000 0.440 68 L N 0.523 121.778 121.223 0.053 0.000 2.042 68 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 68 L C 2.216 179.113 176.870 0.044 0.000 1.076 68 L CA 1.890 56.754 54.840 0.040 0.000 0.749 68 L CB -1.462 40.623 42.059 0.043 0.000 0.893 68 L HN 0.513 nan 8.230 nan 0.000 0.432 69 Y N 0.527 120.776 120.300 -0.083 0.000 2.145 69 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 69 Y C 2.658 178.476 175.900 -0.136 0.000 1.145 69 Y CA 2.097 60.135 58.100 -0.105 0.000 1.148 69 Y CB -0.362 38.027 38.460 -0.118 0.000 0.981 69 Y HN 0.364 nan 8.280 nan 0.000 0.507 70 T N -3.894 110.701 114.554 0.068 0.000 3.081 70 T HA 0.083 4.433 4.350 -0.000 0.000 0.255 70 T C 0.950 175.631 174.700 -0.032 0.000 1.113 70 T CA 0.596 62.688 62.100 -0.013 0.000 1.082 70 T CB -0.468 68.314 68.868 -0.143 0.000 0.939 70 T HN 0.255 nan 8.240 nan 0.000 0.506 71 S N 0.883 116.567 115.700 -0.026 0.000 3.698 71 S HA -0.144 4.325 4.470 -0.000 0.000 0.338 71 S C 0.037 174.638 174.600 0.001 0.000 1.089 71 S CA 0.394 58.584 58.200 -0.016 0.000 0.991 71 S CB -1.350 61.832 63.200 -0.031 0.000 0.909 71 S HN 0.768 nan 8.310 nan 0.000 0.485 72 R N 0.361 120.868 120.500 0.013 0.000 2.744 72 R HA 0.403 4.743 4.340 -0.000 0.000 0.279 72 R C -0.536 175.796 176.300 0.053 0.000 0.977 72 R CA -1.054 55.066 56.100 0.033 0.000 0.906 72 R CB 0.900 31.223 30.300 0.039 0.000 1.197 72 R HN 0.094 nan 8.270 nan 0.000 0.463 73 E N 2.235 122.468 120.200 0.056 0.000 2.415 73 E HA 0.093 4.443 4.350 -0.000 0.000 0.262 73 E C -2.140 174.508 176.600 0.079 0.000 1.038 73 E CA -1.542 54.896 56.400 0.064 0.000 0.921 73 E CB 0.183 29.921 29.700 0.063 0.000 0.950 73 E HN 0.250 nan 8.360 nan 0.000 0.438 74 P HA 0.154 nan 4.420 nan 0.000 0.275 74 P C -0.353 176.981 177.300 0.057 0.000 1.228 74 P CA 0.054 63.198 63.100 0.074 0.000 0.786 74 P CB 0.669 32.399 31.700 0.049 0.000 0.927 75 R N 1.240 121.759 120.500 0.031 0.000 2.604 75 R HA 0.309 4.649 4.340 -0.000 0.000 0.287 75 R C 0.904 177.192 176.300 -0.020 0.000 0.970 75 R CA -0.855 55.247 56.100 0.003 0.000 0.946 75 R CB 1.032 31.319 30.300 -0.022 0.000 1.127 75 R HN 0.173 nan 8.270 nan 0.000 0.473 76 V N 1.940 121.839 119.914 -0.024 0.000 2.548 76 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 76 V C 2.194 178.292 176.094 0.007 0.000 1.055 76 V CA 1.665 63.993 62.300 0.046 0.000 1.065 76 V CB -0.324 31.592 31.823 0.155 0.000 0.681 76 V HN 0.748 nan 8.190 nan 0.000 0.462 77 V N -2.773 117.082 119.914 -0.098 0.000 2.759 77 V HA -0.125 3.994 4.120 -0.000 0.000 0.256 77 V C 2.167 178.154 176.094 -0.179 0.000 1.080 77 V CA 1.961 64.147 62.300 -0.190 0.000 1.101 77 V CB -0.743 30.971 31.823 -0.180 0.000 0.698 77 V HN 0.444 nan 8.190 nan 0.000 0.477 78 S N 1.003 116.621 115.700 -0.138 0.000 2.371 78 S HA 0.111 4.581 4.470 -0.000 0.000 0.224 78 S C 2.271 176.776 174.600 -0.158 0.000 1.029 78 S CA 1.395 59.495 58.200 -0.167 0.000 0.978 78 S CB -0.392 62.694 63.200 -0.191 0.000 0.833 78 S HN 0.842 nan 8.310 nan 0.000 0.466 79 A N 1.151 123.903 122.820 -0.114 0.000 1.930 79 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 79 A C 2.077 179.601 177.584 -0.101 0.000 1.175 79 A CA 1.119 53.100 52.037 -0.093 0.000 0.627 79 A CB -0.622 18.353 19.000 -0.043 0.000 0.815 79 A HN 0.421 nan 8.150 nan 0.000 0.443 80 L N -0.868 120.276 121.223 -0.132 0.000 2.141 80 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 80 L C 2.397 179.154 176.870 -0.188 0.000 1.094 80 L CA 2.371 57.091 54.840 -0.200 0.000 0.763 80 L CB -0.356 41.428 42.059 -0.457 0.000 0.908 80 L HN 0.458 nan 8.230 nan 0.000 0.437 81 Q N -1.420 118.272 119.800 -0.180 0.000 2.212 81 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 81 Q C 2.088 178.028 176.000 -0.099 0.000 0.950 81 Q CA 1.416 57.131 55.803 -0.147 0.000 0.863 81 Q CB -0.011 28.637 28.738 -0.150 0.000 0.944 81 Q HN 0.514 nan 8.270 nan 0.000 0.465 82 M N -0.749 118.789 119.600 -0.104 0.000 2.200 82 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 82 M C 1.801 178.078 176.300 -0.038 0.000 1.066 82 M CA 1.095 56.347 55.300 -0.080 0.000 1.127 82 M CB -0.151 32.378 32.600 -0.119 0.000 1.379 82 M HN 0.209 nan 8.290 nan 0.000 0.420 83 L N 0.688 121.879 121.223 -0.054 0.000 1.988 83 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 83 L C 2.642 179.533 176.870 0.035 0.000 1.071 83 L CA 1.728 56.554 54.840 -0.023 0.000 0.744 83 L CB -0.673 41.358 42.059 -0.046 0.000 0.893 83 L HN 0.307 nan 8.230 nan 0.000 0.433 84 K N -0.180 120.219 120.400 -0.000 0.000 2.063 84 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 84 K C 1.965 178.613 176.600 0.080 0.000 1.048 84 K CA 1.750 58.052 56.287 0.025 0.000 0.928 84 K CB -0.406 32.075 32.500 -0.031 0.000 0.713 84 K HN 0.287 nan 8.250 nan 0.000 0.442 85 Q N -0.567 119.268 119.800 0.058 0.000 2.224 85 Q HA -0.179 4.161 4.340 -0.000 0.000 0.203 85 Q C 1.927 178.036 176.000 0.182 0.000 0.970 85 Q CA 1.560 57.421 55.803 0.097 0.000 0.865 85 Q CB -0.113 28.647 28.738 0.038 0.000 0.922 85 Q HN 0.580 nan 8.270 nan 0.000 0.445 86 H N 0.145 119.260 119.070 0.075 0.000 2.333 86 H HA -0.010 4.546 4.556 -0.000 0.000 0.302 86 H C 1.727 177.160 175.328 0.175 0.000 1.075 86 H CA 1.348 57.465 56.048 0.114 0.000 1.348 86 H CB -0.020 29.762 29.762 0.032 0.000 1.393 86 H HN 0.112 nan 8.280 nan 0.000 0.509 87 L N -0.880 120.422 121.223 0.132 0.000 2.046 87 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 87 L C 2.184 179.095 176.870 0.069 0.000 1.077 87 L CA 1.326 56.191 54.840 0.043 0.000 0.747 87 L CB -0.529 41.543 42.059 0.021 0.000 0.896 87 L HN 0.280 nan 8.230 nan 0.000 0.432 88 F N 1.089 121.035 119.950 -0.007 0.000 2.171 88 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 88 F C 2.582 178.360 175.800 -0.038 0.000 1.090 88 F CA 1.618 59.611 58.000 -0.010 0.000 1.293 88 F CB -0.144 38.851 39.000 -0.009 0.000 1.013 88 F HN -0.105 nan 8.300 nan 0.000 0.486 89 K N -0.828 119.591 120.400 0.030 0.000 2.147 89 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 89 K C 1.044 177.426 176.600 -0.364 0.000 1.049 89 K CA 1.550 57.748 56.287 -0.148 0.000 0.936 89 K CB -0.426 32.016 32.500 -0.097 0.000 0.722 89 K HN 0.375 nan 8.250 nan 0.000 0.446 90 Y N 2.068 122.210 120.300 -0.264 0.000 2.537 90 Y HA 0.085 4.635 4.550 -0.000 0.000 0.303 90 Y C 0.067 175.783 175.900 -0.306 0.000 1.176 90 Y CA -0.572 57.393 58.100 -0.226 0.000 1.273 90 Y CB 0.017 38.340 38.460 -0.228 0.000 1.110 90 Y HN 0.091 nan 8.280 nan 0.000 0.518 94 H N 0.695 119.679 119.070 -0.143 0.000 2.521 94 H HA 0.150 4.706 4.556 -0.000 0.000 0.286 94 H C 1.037 176.304 175.328 -0.101 0.000 1.034 94 H CA 0.476 56.477 56.048 -0.078 0.000 1.278 94 H CB 0.356 30.118 29.762 0.000 0.000 1.386 94 H HN 0.297 nan 8.280 nan 0.000 0.567 95 I N 1.748 122.277 120.570 -0.070 0.000 2.281 95 I HA 0.111 4.281 4.170 -0.000 0.000 0.293 95 I C 0.887 176.893 176.117 -0.183 0.000 1.085 95 I CA -0.423 60.791 61.300 -0.143 0.000 1.257 95 I CB 1.127 38.987 38.000 -0.233 0.000 1.430 95 I HN 0.017 nan 8.210 nan 0.000 0.489 96 G N 6.017 114.740 108.800 -0.128 0.000 2.924 96 G HA2 0.371 4.331 3.960 -0.000 0.000 0.273 96 G HA3 0.371 4.331 3.960 -0.000 0.000 0.273 96 G C 0.251 175.027 174.900 -0.206 0.000 0.734 96 G CA -0.176 44.839 45.100 -0.143 0.000 2.065 96 G HN 0.717 nan 8.290 nan 0.000 0.580 97 A N 1.895 124.467 122.820 -0.413 0.000 2.318 97 A HA 0.758 5.078 4.320 -0.000 0.000 0.317 97 A C -1.403 175.820 177.584 -0.601 0.000 1.159 97 A CA -0.694 51.144 52.037 -0.331 0.000 0.799 97 A CB 1.176 20.052 19.000 -0.206 0.000 1.194 97 A HN 0.464 nan 8.150 nan 0.000 0.479 98 Y N 2.220 122.495 120.300 -0.041 0.000 2.326 98 Y HA 0.590 5.140 4.550 -0.000 0.000 0.329 98 Y C -0.312 175.551 175.900 -0.062 0.000 0.973 98 Y CA -0.455 57.594 58.100 -0.085 0.000 1.162 98 Y CB 1.700 40.111 38.460 -0.082 0.000 1.147 98 Y HN 0.552 nan 8.280 nan 0.000 0.456 99 L N 4.644 125.877 121.223 0.016 0.000 2.370 99 L HA 0.647 4.987 4.340 -0.000 0.000 0.266 99 L C -0.784 176.112 176.870 0.043 0.000 1.002 99 L CA -0.911 53.953 54.840 0.040 0.000 0.818 99 L CB 2.758 44.831 42.059 0.023 0.000 1.325 99 L HN 0.518 nan 8.230 nan 0.000 0.418 100 I N 2.956 123.572 120.570 0.077 0.000 2.390 100 I HA 0.326 4.496 4.170 -0.000 0.000 0.283 100 I C -0.649 175.539 176.117 0.120 0.000 1.016 100 I CA -0.563 60.789 61.300 0.086 0.000 1.151 100 I CB 2.037 40.081 38.000 0.075 0.000 1.293 100 I HN 0.246 nan 8.210 nan 0.000 0.458 101 V N 6.972 126.974 119.914 0.147 0.000 2.483 101 V HA 0.915 5.035 4.120 -0.000 0.000 0.295 101 V C -0.128 176.074 176.094 0.180 0.000 1.035 101 V CA 0.061 62.463 62.300 0.170 0.000 0.896 101 V CB 1.456 33.379 31.823 0.166 0.000 0.986 101 V HN 0.823 nan 8.190 nan 0.000 0.447 102 A N 4.393 127.316 122.820 0.172 0.000 2.524 102 A HA 1.091 5.411 4.320 -0.000 0.000 0.289 102 A C -0.018 177.677 177.584 0.184 0.000 1.248 102 A CA -0.231 51.890 52.037 0.139 0.000 0.712 102 A CB 1.498 20.558 19.000 0.101 0.000 1.312 102 A HN 2.384 nan 8.150 nan 0.000 0.441 103 G N -2.259 106.636 108.800 0.158 0.000 2.359 103 G HA2 0.585 4.545 3.960 -0.000 0.000 0.314 103 G HA3 0.585 4.545 3.960 -0.000 0.000 0.314 103 G C -0.919 174.079 174.900 0.163 0.000 1.364 103 G CA 0.228 45.436 45.100 0.181 0.000 0.978 103 G HN 2.130 nan 8.290 nan 0.000 0.615 104 V N -1.755 118.248 119.914 0.149 0.000 2.815 104 V HA 0.988 5.108 4.120 -0.000 0.000 0.314 104 V C 0.235 176.419 176.094 0.150 0.000 1.064 104 V CA 0.544 62.920 62.300 0.127 0.000 0.952 104 V CB 1.722 33.582 31.823 0.062 0.000 1.020 104 V HN 1.484 nan 8.190 nan 0.000 0.439 105 D N 0.345 120.842 120.400 0.161 0.000 2.377 105 D HA 0.019 4.659 4.640 -0.000 0.000 0.098 105 D C 1.314 177.686 176.300 0.120 0.000 1.462 105 D CA 1.242 55.323 54.000 0.136 0.000 1.354 105 D CB -0.637 40.245 40.800 0.137 0.000 2.416 105 D HN 1.333 nan 8.370 nan 0.000 0.206 106 T N -1.538 113.099 114.554 0.140 0.000 6.722 106 T HA 0.074 4.424 4.350 -0.000 0.000 0.303 106 T C 1.209 176.005 174.700 0.161 0.000 1.009 106 T CA 2.443 64.639 62.100 0.161 0.000 2.214 106 T CB -1.951 67.030 68.868 0.189 0.000 2.561 106 T HN 1.810 nan 8.240 nan 0.000 1.145 107 G N -0.339 108.517 108.800 0.094 0.000 2.318 107 G HA2 0.371 4.331 3.960 -0.000 0.000 0.367 107 G HA3 0.371 4.331 3.960 -0.000 0.000 0.367 107 G C -0.431 174.324 174.900 -0.241 0.000 1.260 107 G CA -0.024 45.021 45.100 -0.091 0.000 1.055 107 G HN 1.862 nan 8.290 nan 0.000 0.484 108 S N -0.124 115.315 115.700 -0.435 0.000 2.509 108 S HA 0.835 5.305 4.470 -0.000 0.000 0.297 108 S C -0.453 173.717 174.600 -0.716 0.000 1.118 108 S CA -0.475 57.489 58.200 -0.393 0.000 1.074 108 S CB 1.514 64.555 63.200 -0.264 0.000 1.038 108 S HN 0.933 nan 8.310 nan 0.000 0.498 109 H N 1.289 120.283 119.070 -0.127 0.000 2.821 109 H HA 0.653 5.209 4.556 -0.000 0.000 0.373 109 H C -1.493 173.587 175.328 -0.413 0.000 1.165 109 H CA -0.810 55.050 56.048 -0.313 0.000 1.154 109 H CB 1.850 31.458 29.762 -0.257 0.000 1.765 109 H HN 0.567 nan 8.280 nan 0.000 0.549 110 L N 2.705 123.554 121.223 -0.623 0.000 2.482 110 L HA 0.446 4.786 4.340 -0.000 0.000 0.269 110 L C -1.936 174.527 176.870 -0.678 0.000 0.967 110 L CA -0.313 54.247 54.840 -0.468 0.000 0.851 110 L CB 0.724 42.635 42.059 -0.246 0.000 1.242 110 L HN 0.365 nan 8.230 nan 0.000 0.404 111 F N 1.358 121.320 119.950 0.019 0.000 2.664 111 F HA 0.860 5.387 4.527 -0.000 0.000 0.329 111 F C 0.043 175.845 175.800 0.003 0.000 1.090 111 F CA -0.609 57.391 58.000 -0.000 0.000 0.978 111 F CB 2.372 41.374 39.000 0.003 0.000 1.378 111 F HN 0.437 nan 8.300 nan 0.000 0.495 112 S N 0.513 116.359 115.700 0.242 0.000 2.548 112 S HA 0.869 5.339 4.470 -0.000 0.000 0.276 112 S C -1.341 173.322 174.600 0.106 0.000 1.129 112 S CA -0.674 57.595 58.200 0.115 0.000 0.931 112 S CB 1.524 64.764 63.200 0.067 0.000 1.068 112 S HN 0.493 nan 8.310 nan 0.000 0.480 113 I N 3.020 123.607 120.570 0.028 0.000 2.498 113 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 113 I C -0.163 175.925 176.117 -0.048 0.000 1.032 113 I CA -0.686 60.639 61.300 0.041 0.000 1.073 113 I CB 1.747 39.754 38.000 0.012 0.000 1.251 113 I HN 0.657 nan 8.210 nan 0.000 0.426 114 H N 3.745 122.855 119.070 0.066 0.000 2.483 114 H HA 0.310 4.865 4.556 -0.000 0.000 0.338 114 H C 0.819 176.080 175.328 -0.112 0.000 1.152 114 H CA -0.377 55.722 56.048 0.086 0.000 1.264 114 H CB 2.088 31.971 29.762 0.202 0.000 1.510 114 H HN 0.816 nan 8.280 nan 0.000 0.530 115 A N 2.119 124.711 122.820 -0.380 0.000 1.997 115 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 115 A C 1.623 179.066 177.584 -0.234 0.000 1.172 115 A CA 1.566 53.325 52.037 -0.464 0.000 0.645 115 A CB -0.594 17.953 19.000 -0.755 0.000 0.813 115 A HN 0.719 nan 8.150 nan 0.000 0.454 116 H N -1.873 117.195 119.070 -0.002 0.000 2.551 116 H HA 0.176 4.732 4.556 -0.000 0.000 0.266 116 H C 1.783 177.191 175.328 0.134 0.000 0.977 116 H CA 1.067 57.131 56.048 0.025 0.000 1.163 116 H CB 0.241 30.031 29.762 0.046 0.000 1.381 116 H HN 0.670 nan 8.280 nan 0.000 0.581 117 G N 0.710 109.641 108.800 0.219 0.000 2.211 117 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.201 117 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.201 117 G C 0.504 175.487 174.900 0.140 0.000 0.997 117 G CA 0.321 45.546 45.100 0.210 0.000 0.652 117 G HN 0.507 nan 8.290 nan 0.000 0.500 118 S N 0.563 116.355 115.700 0.153 0.000 2.580 118 S HA 0.705 5.175 4.470 -0.000 0.000 0.274 118 S C 0.214 174.887 174.600 0.121 0.000 1.329 118 S CA 0.746 58.993 58.200 0.079 0.000 1.036 118 S CB 1.780 64.998 63.200 0.031 0.000 0.919 118 S HN 1.496 nan 8.310 nan 0.000 0.515 119 T N -0.433 114.154 114.554 0.055 0.000 2.908 119 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 119 T C -1.343 173.401 174.700 0.074 0.000 1.034 119 T CA -0.889 61.252 62.100 0.069 0.000 1.010 119 T CB 1.622 70.460 68.868 -0.051 0.000 1.068 119 T HN 0.613 nan 8.240 nan 0.000 0.481 120 D N -0.064 120.414 120.400 0.131 0.000 2.493 120 D HA 0.679 5.319 4.640 -0.000 0.000 0.239 120 D C -1.186 175.227 176.300 0.189 0.000 1.049 120 D CA -0.438 53.630 54.000 0.113 0.000 1.008 120 D CB 2.567 43.427 40.800 0.100 0.000 1.398 120 D HN 0.534 nan 8.370 nan 0.000 0.513 121 V N -0.609 119.367 119.914 0.103 0.000 2.888 121 V HA 0.864 4.984 4.120 -0.000 0.000 0.309 121 V C -0.637 175.358 176.094 -0.164 0.000 1.114 121 V CA 0.075 62.414 62.300 0.066 0.000 0.940 121 V CB 1.549 33.478 31.823 0.176 0.000 1.021 121 V HN 0.760 nan 8.190 nan 0.000 0.426 122 G N 3.910 112.518 108.800 -0.319 0.000 2.430 122 G HA2 0.301 4.261 3.960 -0.000 0.000 0.300 122 G HA3 0.301 4.261 3.960 -0.000 0.000 0.300 122 G C -0.940 173.610 174.900 -0.582 0.000 1.330 122 G CA -0.015 44.785 45.100 -0.500 0.000 0.813 122 G HN 0.684 nan 8.290 nan 0.000 0.487 123 Y N -0.412 119.733 120.300 -0.259 0.000 2.517 123 Y HA 0.296 4.846 4.550 -0.000 0.000 0.281 123 Y C 0.621 176.465 175.900 -0.093 0.000 1.125 123 Y CA 0.775 58.783 58.100 -0.153 0.000 1.283 123 Y CB 0.324 38.663 38.460 -0.202 0.000 1.042 123 Y HN 0.540 nan 8.280 nan 0.000 0.547 124 Y N -1.777 118.343 120.300 -0.301 0.000 2.482 124 Y HA 0.724 5.274 4.550 -0.000 0.000 0.334 124 Y C -1.819 174.002 175.900 -0.132 0.000 1.091 124 Y CA -2.727 55.253 58.100 -0.199 0.000 1.027 124 Y CB 0.559 38.846 38.460 -0.288 0.000 1.306 124 Y HN -0.191 nan 8.280 nan 0.000 0.446 125 L N 2.870 124.067 121.223 -0.044 0.000 2.479 125 L HA 0.922 5.262 4.340 -0.000 0.000 0.255 125 L C -0.783 176.101 176.870 0.023 0.000 1.026 125 L CA -1.081 53.717 54.840 -0.071 0.000 0.842 125 L CB 2.738 44.759 42.059 -0.065 0.000 1.444 125 L HN 0.904 nan 8.230 nan 0.000 0.409 126 S N 0.621 116.331 115.700 0.017 0.000 2.537 126 S HA 0.900 5.370 4.470 -0.000 0.000 0.270 126 S C -1.350 173.260 174.600 0.017 0.000 1.142 126 S CA -0.742 57.479 58.200 0.034 0.000 0.870 126 S CB 1.989 65.221 63.200 0.053 0.000 1.112 126 S HN 0.572 nan 8.310 nan 0.000 0.466 127 L N 0.867 122.097 121.223 0.011 0.000 2.403 127 L HA 0.915 5.255 4.340 -0.000 0.000 0.253 127 L C 0.461 177.320 176.870 -0.019 0.000 1.045 127 L CA -0.126 54.704 54.840 -0.016 0.000 0.845 127 L CB 2.056 44.103 42.059 -0.020 0.000 1.447 127 L HN 1.428 nan 8.230 nan 0.000 0.411 128 G N 0.073 108.835 108.800 -0.063 0.000 2.498 128 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.651 128 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.651 128 G C 0.324 175.189 174.900 -0.058 0.000 1.284 128 G CA -0.053 45.015 45.100 -0.053 0.000 0.950 128 G HN 0.867 nan 8.290 nan 0.000 0.511 129 S N -1.123 114.553 115.700 -0.040 0.000 2.428 129 S HA 0.180 4.650 4.470 -0.000 0.000 0.230 129 S C 2.280 176.872 174.600 -0.014 0.000 1.014 129 S CA 1.819 60.000 58.200 -0.030 0.000 0.957 129 S CB 0.013 63.201 63.200 -0.019 0.000 0.784 129 S HN 2.085 nan 8.310 nan 0.000 0.499 130 G N 0.938 109.733 108.800 -0.009 0.000 2.920 130 G HA2 0.061 4.021 3.960 -0.000 0.000 0.208 130 G HA3 0.061 4.021 3.960 -0.000 0.000 0.208 130 G C 1.167 176.074 174.900 0.011 0.000 1.159 130 G CA 0.455 45.557 45.100 0.002 0.000 0.784 130 G HN 0.503 nan 8.290 nan 0.000 0.535 131 S N 0.409 116.110 115.700 0.002 0.000 2.412 131 S HA -0.260 4.210 4.470 -0.000 0.000 0.246 131 S C 2.353 176.967 174.600 0.024 0.000 1.073 131 S CA 1.841 60.046 58.200 0.009 0.000 1.186 131 S CB -0.272 62.923 63.200 -0.009 0.000 1.084 131 S HN 0.186 nan 8.310 nan 0.000 0.434 132 L N 1.592 122.828 121.223 0.021 0.000 2.083 132 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 132 L C 2.783 179.677 176.870 0.040 0.000 1.083 132 L CA 1.833 56.691 54.840 0.030 0.000 0.752 132 L CB -1.294 40.779 42.059 0.023 0.000 0.899 132 L HN 0.448 nan 8.230 nan 0.000 0.433 133 A N -0.498 122.346 122.820 0.040 0.000 1.865 133 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 133 A C 2.514 180.135 177.584 0.061 0.000 1.191 133 A CA 2.083 54.151 52.037 0.052 0.000 0.623 133 A CB -1.076 17.957 19.000 0.055 0.000 0.826 133 A HN 0.392 nan 8.150 nan 0.000 0.444 134 A N -0.983 121.873 122.820 0.060 0.000 1.841 134 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 134 A C 2.197 179.835 177.584 0.089 0.000 1.199 134 A CA 2.599 54.680 52.037 0.075 0.000 0.621 134 A CB -0.667 18.374 19.000 0.068 0.000 0.835 134 A HN 0.616 nan 8.150 nan 0.000 0.445 135 M N 0.445 120.097 119.600 0.087 0.000 2.192 135 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 135 M C 2.024 178.382 176.300 0.097 0.000 1.071 135 M CA 1.690 57.057 55.300 0.112 0.000 1.082 135 M CB -0.777 31.873 32.600 0.083 0.000 1.373 135 M HN 0.434 nan 8.290 nan 0.000 0.408 136 A N -1.251 121.607 122.820 0.064 0.000 1.902 136 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 136 A C 2.164 179.750 177.584 0.002 0.000 1.181 136 A CA 2.026 54.084 52.037 0.036 0.000 0.623 136 A CB -1.116 17.903 19.000 0.033 0.000 0.818 136 A HN 0.393 nan 8.150 nan 0.000 0.443 137 V N 0.063 119.992 119.914 0.025 0.000 2.379 137 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 137 V C 2.519 178.606 176.094 -0.012 0.000 1.044 137 V CA 1.713 64.014 62.300 0.000 0.000 1.036 137 V CB -0.762 31.125 31.823 0.107 0.000 0.664 137 V HN 0.552 nan 8.190 nan 0.000 0.453 138 L N -0.467 120.798 121.223 0.070 0.000 2.056 138 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 138 L C 2.561 179.410 176.870 -0.037 0.000 1.078 138 L CA 1.267 56.146 54.840 0.066 0.000 0.749 138 L CB -0.635 41.562 42.059 0.229 0.000 0.901 138 L HN 0.280 nan 8.230 nan 0.000 0.433 139 E N -0.230 120.004 120.200 0.056 0.000 2.418 139 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 139 E C 2.035 178.619 176.600 -0.026 0.000 1.026 139 E CA 0.600 57.040 56.400 0.068 0.000 0.862 139 E CB 0.179 29.946 29.700 0.112 0.000 0.799 139 E HN 0.357 nan 8.360 nan 0.000 0.518 140 S N -0.672 114.937 115.700 -0.151 0.000 2.502 140 S HA 0.049 4.519 4.470 -0.000 0.000 0.215 140 S C 1.004 175.368 174.600 -0.393 0.000 1.009 140 S CA -0.028 57.978 58.200 -0.323 0.000 0.908 140 S CB 0.321 63.201 63.200 -0.533 0.000 0.801 140 S HN 0.301 nan 8.310 nan 0.000 0.505 141 H N -2.356 116.726 119.070 0.021 0.000 3.622 141 H HA 0.211 4.767 4.556 -0.000 0.000 0.259 141 H C -0.229 175.079 175.328 -0.033 0.000 1.145 141 H CA -0.839 55.206 56.048 -0.006 0.000 1.178 141 H CB -0.191 29.573 29.762 0.003 0.000 1.542 141 H HN 0.354 nan 8.280 nan 0.000 0.586 142 W N 4.806 126.019 121.300 -0.145 0.000 2.210 142 W HA 0.280 4.940 4.660 -0.000 0.000 0.330 142 W C 0.162 176.581 176.519 -0.166 0.000 1.334 142 W CA 0.190 57.385 57.345 -0.249 0.000 1.227 142 W CB 0.557 29.600 29.460 -0.696 0.000 1.178 142 W HN 0.025 nan 8.180 nan 0.000 0.560 143 K N 4.046 123.725 120.400 -1.202 0.000 2.512 143 K HA 0.410 4.730 4.320 -0.000 0.000 0.263 143 K C -1.244 174.332 176.600 -1.707 0.000 0.966 143 K CA -1.136 54.502 56.287 -1.081 0.000 0.851 143 K CB 1.616 33.814 32.500 -0.504 0.000 1.395 143 K HN 0.528 nan 8.250 nan 0.000 0.440 144 Q N 1.137 120.249 119.800 -1.148 0.000 2.352 144 Q HA 0.040 4.380 4.340 -0.000 0.000 0.260 144 Q C -0.840 174.893 176.000 -0.445 0.000 0.976 144 Q CA 0.817 56.162 55.803 -0.763 0.000 0.881 144 Q CB 0.408 28.935 28.738 -0.352 0.000 1.235 144 Q HN 0.659 nan 8.270 nan 0.000 0.419 145 D N 2.144 122.375 120.400 -0.281 0.000 2.778 145 D HA -0.187 4.452 4.640 -0.000 0.000 0.246 145 D C -1.001 175.221 176.300 -0.129 0.000 1.107 145 D CA 0.556 54.468 54.000 -0.146 0.000 0.732 145 D CB -0.972 39.755 40.800 -0.121 0.000 1.055 145 D HN 0.461 nan 8.370 nan 0.000 0.429 146 L N 0.274 121.441 121.223 -0.093 0.000 2.439 146 L HA 0.352 4.692 4.340 -0.000 0.000 0.261 146 L C 1.754 178.670 176.870 0.076 0.000 1.153 146 L CA -0.201 54.607 54.840 -0.054 0.000 0.808 146 L CB 1.027 43.059 42.059 -0.044 0.000 1.126 146 L HN 0.173 nan 8.230 nan 0.000 0.460 147 T N -2.403 112.160 114.554 0.015 0.000 2.881 147 T HA 0.172 4.522 4.350 -0.000 0.000 0.278 147 T C 0.886 175.502 174.700 -0.140 0.000 0.982 147 T CA -0.682 61.436 62.100 0.030 0.000 0.989 147 T CB 1.276 70.126 68.868 -0.029 0.000 1.058 147 T HN 0.688 nan 8.240 nan 0.000 0.529 148 K N 0.197 120.416 120.400 -0.303 0.000 2.103 148 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 148 K C 1.714 177.995 176.600 -0.531 0.000 1.048 148 K CA 1.859 57.596 56.287 -0.918 0.000 0.930 148 K CB -0.146 32.009 32.500 -0.575 0.000 0.716 148 K HN 0.671 nan 8.250 nan 0.000 0.444 149 E N 0.726 120.763 120.200 -0.271 0.000 2.112 149 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 149 E C 1.762 178.277 176.600 -0.142 0.000 0.979 149 E CA 1.283 57.577 56.400 -0.176 0.000 0.814 149 E CB 0.078 29.715 29.700 -0.104 0.000 0.762 149 E HN 0.413 nan 8.360 nan 0.000 0.460 150 E N 0.555 120.678 120.200 -0.130 0.000 2.072 150 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 150 E C 2.088 178.640 176.600 -0.081 0.000 0.985 150 E CA 0.967 57.311 56.400 -0.093 0.000 0.801 150 E CB -0.192 29.455 29.700 -0.089 0.000 0.750 150 E HN 0.252 nan 8.360 nan 0.000 0.452 151 A N 1.651 124.401 122.820 -0.117 0.000 1.902 151 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 151 A C 2.221 179.760 177.584 -0.075 0.000 1.181 151 A CA 1.140 53.142 52.037 -0.057 0.000 0.623 151 A CB -0.645 18.301 19.000 -0.091 0.000 0.818 151 A HN 0.138 nan 8.150 nan 0.000 0.443 152 I N -0.932 119.536 120.570 -0.169 0.000 2.286 152 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 152 I C 2.605 178.700 176.117 -0.037 0.000 1.115 152 I CA 1.319 62.528 61.300 -0.152 0.000 1.392 152 I CB -0.409 37.445 38.000 -0.243 0.000 1.065 152 I HN 0.265 nan 8.210 nan 0.000 0.418 153 K N 1.078 121.469 120.400 -0.014 0.000 1.985 153 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 153 K C 2.173 178.801 176.600 0.048 0.000 1.047 153 K CA 1.480 57.786 56.287 0.032 0.000 0.932 153 K CB -0.685 31.813 32.500 -0.004 0.000 0.716 153 K HN 0.111 nan 8.250 nan 0.000 0.439 154 L N 1.224 122.472 121.223 0.041 0.000 1.971 154 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 154 L C 2.298 179.232 176.870 0.107 0.000 1.072 154 L CA 2.515 57.409 54.840 0.090 0.000 0.758 154 L CB -1.139 40.988 42.059 0.114 0.000 0.889 154 L HN 0.240 nan 8.230 nan 0.000 0.433 155 A N -1.638 121.236 122.820 0.089 0.000 1.873 155 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 155 A C 2.544 180.175 177.584 0.079 0.000 1.193 155 A CA 2.429 54.516 52.037 0.084 0.000 0.629 155 A CB -1.408 17.621 19.000 0.048 0.000 0.826 155 A HN 0.574 nan 8.150 nan 0.000 0.447 156 S N -0.541 115.208 115.700 0.081 0.000 2.370 156 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 156 S C 1.682 176.346 174.600 0.107 0.000 1.033 156 S CA 1.835 60.106 58.200 0.118 0.000 1.011 156 S CB -0.559 62.763 63.200 0.204 0.000 0.852 156 S HN 0.577 nan 8.310 nan 0.000 0.457 157 D N 1.283 121.749 120.400 0.111 0.000 2.097 157 D HA 0.053 4.693 4.640 -0.000 0.000 0.197 157 D C 2.270 178.645 176.300 0.125 0.000 0.984 157 D CA 1.272 55.348 54.000 0.126 0.000 0.826 157 D CB -0.766 40.113 40.800 0.131 0.000 0.973 157 D HN 0.457 nan 8.370 nan 0.000 0.460 158 A N 1.092 123.983 122.820 0.119 0.000 1.948 158 A HA -0.182 4.137 4.320 -0.000 0.000 0.220 158 A C 2.134 179.762 177.584 0.074 0.000 1.177 158 A CA 1.023 53.125 52.037 0.108 0.000 0.636 158 A CB -0.548 18.521 19.000 0.115 0.000 0.815 158 A HN 0.142 nan 8.150 nan 0.000 0.449 159 I N -0.070 120.534 120.570 0.056 0.000 2.252 159 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 159 I C 2.570 178.662 176.117 -0.041 0.000 1.102 159 I CA 1.301 62.608 61.300 0.011 0.000 1.385 159 I CB -1.582 36.423 38.000 0.009 0.000 1.064 159 I HN 0.486 nan 8.210 nan 0.000 0.414 160 Q N 0.516 120.308 119.800 -0.013 0.000 2.124 160 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 160 Q C 2.390 178.396 176.000 0.009 0.000 0.977 160 Q CA 1.718 57.476 55.803 -0.074 0.000 0.850 160 Q CB -0.209 28.621 28.738 0.154 0.000 0.901 160 Q HN 0.522 nan 8.270 nan 0.000 0.429 161 A N 1.019 123.907 122.820 0.114 0.000 1.948 161 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 161 A C 2.204 179.840 177.584 0.087 0.000 1.177 161 A CA 1.869 53.994 52.037 0.147 0.000 0.636 161 A CB -0.991 18.078 19.000 0.116 0.000 0.815 161 A HN 0.492 nan 8.150 nan 0.000 0.449 162 G N -0.365 108.441 108.800 0.010 0.000 2.404 162 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.213 162 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.213 162 G C 1.436 176.284 174.900 -0.087 0.000 1.189 162 G CA 0.858 45.946 45.100 -0.020 0.000 0.796 162 G HN 0.385 nan 8.290 nan 0.000 0.532 163 I N 0.094 120.518 120.570 -0.243 0.000 2.091 163 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 163 I C 2.645 178.583 176.117 -0.299 0.000 1.046 163 I CA 1.783 62.831 61.300 -0.421 0.000 1.306 163 I CB -0.356 37.123 38.000 -0.869 0.000 1.018 163 I HN 0.384 nan 8.210 nan 0.000 0.404 164 W N 0.346 121.658 121.300 0.020 0.000 2.380 164 W HA -0.146 4.514 4.660 -0.000 0.000 0.317 164 W C 2.497 179.026 176.519 0.017 0.000 1.196 164 W CA 1.118 58.473 57.345 0.017 0.000 1.307 164 W CB -0.812 28.659 29.460 0.017 0.000 1.157 164 W HN 0.070 nan 8.180 nan 0.000 0.483 165 N N -0.678 118.168 118.700 0.243 0.000 2.409 165 N HA -0.084 4.656 4.740 -0.000 0.000 0.179 165 N C -0.141 175.420 175.510 0.084 0.000 1.032 165 N CA 0.587 53.723 53.050 0.144 0.000 0.898 165 N CB -0.037 38.524 38.487 0.123 0.000 0.971 165 N HN -0.042 nan 8.380 nan 0.000 0.441 166 D N -0.087 120.346 120.400 0.055 0.000 2.217 166 D HA 0.184 4.824 4.640 -0.000 0.000 0.243 166 D C 0.675 176.987 176.300 0.021 0.000 1.054 166 D CA -0.379 53.639 54.000 0.029 0.000 0.838 166 D CB 1.262 42.069 40.800 0.011 0.000 1.162 166 D HN -0.081 nan 8.370 nan 0.000 0.472 167 L N 2.810 124.047 121.223 0.024 0.000 2.291 167 L HA 0.118 4.458 4.340 -0.000 0.000 0.214 167 L C 2.100 178.975 176.870 0.008 0.000 1.120 167 L CA 0.899 55.751 54.840 0.021 0.000 0.799 167 L CB -0.025 42.048 42.059 0.024 0.000 0.925 167 L HN 0.585 nan 8.230 nan 0.000 0.446 168 G N -1.298 107.504 108.800 0.003 0.000 2.880 168 G HA2 0.025 3.985 3.960 -0.000 0.000 0.209 168 G HA3 0.025 3.985 3.960 -0.000 0.000 0.209 168 G C 0.500 175.394 174.900 -0.011 0.000 1.157 168 G CA 0.030 45.129 45.100 -0.001 0.000 0.779 168 G HN 0.257 nan 8.290 nan 0.000 0.539 169 S N -1.355 114.331 115.700 -0.024 0.000 2.638 169 S HA 0.880 5.350 4.470 -0.000 0.000 0.302 169 S C 0.151 174.701 174.600 -0.083 0.000 1.096 169 S CA -0.021 58.150 58.200 -0.050 0.000 0.953 169 S CB 2.280 65.446 63.200 -0.058 0.000 1.107 169 S HN 0.789 nan 8.310 nan 0.000 0.503 170 G N -0.306 108.422 108.800 -0.119 0.000 2.323 170 G HA2 0.488 4.448 3.960 -0.000 0.000 0.291 170 G HA3 0.488 4.448 3.960 -0.000 0.000 0.291 170 G C -0.314 174.489 174.900 -0.161 0.000 1.278 170 G CA 0.230 45.227 45.100 -0.173 0.000 0.860 170 G HN 1.119 nan 8.290 nan 0.000 0.504 171 S N -0.993 114.610 115.700 -0.162 0.000 4.156 171 S HA -0.242 4.228 4.470 -0.000 0.000 0.617 171 S C 0.707 175.226 174.600 -0.135 0.000 1.870 171 S CA 1.646 59.779 58.200 -0.112 0.000 4.248 171 S CB -1.545 61.619 63.200 -0.061 0.000 0.203 171 S HN 1.195 nan 8.310 nan 0.000 0.460 172 N N 0.145 118.788 118.700 -0.095 0.000 2.741 172 N HA 0.686 5.426 4.740 -0.000 0.000 0.310 172 N C -1.475 173.993 175.510 -0.070 0.000 1.295 172 N CA -0.744 52.258 53.050 -0.080 0.000 0.893 172 N CB 1.205 39.665 38.487 -0.045 0.000 1.247 172 N HN 0.319 nan 8.380 nan 0.000 0.596 173 V N 0.792 120.686 119.914 -0.034 0.000 2.487 173 V HA 0.341 4.460 4.120 -0.000 0.000 0.298 173 V C -1.145 174.975 176.094 0.043 0.000 1.028 173 V CA -0.687 61.619 62.300 0.009 0.000 0.860 173 V CB 1.455 33.310 31.823 0.054 0.000 0.991 173 V HN 0.578 nan 8.190 nan 0.000 0.427 174 D N 3.141 123.555 120.400 0.023 0.000 2.192 174 D HA 0.695 5.335 4.640 -0.000 0.000 0.246 174 D C -0.581 175.709 176.300 -0.017 0.000 1.042 174 D CA -0.051 53.946 54.000 -0.006 0.000 0.847 174 D CB 2.410 43.226 40.800 0.027 0.000 1.186 174 D HN 0.284 nan 8.370 nan 0.000 0.461 175 V N 0.827 120.678 119.914 -0.105 0.000 2.962 175 V HA 0.558 4.678 4.120 -0.000 0.000 0.313 175 V C -0.568 175.419 176.094 -0.178 0.000 1.099 175 V CA -0.825 61.376 62.300 -0.165 0.000 0.971 175 V CB 2.517 34.116 31.823 -0.374 0.000 1.028 175 V HN 0.746 nan 8.190 nan 0.000 0.430 176 C N 3.469 122.672 119.300 -0.162 0.000 2.505 176 C HA 0.754 5.213 4.460 -0.000 0.000 0.342 176 C C -0.794 174.072 174.990 -0.207 0.000 1.121 176 C CA -0.209 58.664 59.018 -0.241 0.000 1.306 176 C CB 0.395 27.927 27.740 -0.347 0.000 1.897 176 C HN 0.726 nan 8.230 nan 0.000 0.446 177 V N 7.630 127.419 119.914 -0.208 0.000 2.394 177 V HA 0.546 4.666 4.120 -0.000 0.000 0.282 177 V C 0.044 176.109 176.094 -0.047 0.000 1.031 177 V CA -0.211 62.029 62.300 -0.099 0.000 0.881 177 V CB 1.518 33.267 31.823 -0.124 0.000 0.982 177 V HN 0.903 nan 8.190 nan 0.000 0.451 178 M N 4.248 123.889 119.600 0.068 0.000 2.006 178 M HA 0.427 4.907 4.480 -0.000 0.000 0.314 178 M C -0.399 175.982 176.300 0.135 0.000 0.926 178 M CA -0.042 55.305 55.300 0.079 0.000 0.906 178 M CB 1.507 34.155 32.600 0.080 0.000 1.422 178 M HN 0.675 nan 8.290 nan 0.000 0.397 179 E N 2.895 123.177 120.200 0.136 0.000 2.197 179 E HA 0.283 4.633 4.350 -0.000 0.000 0.281 179 E C 0.903 177.527 176.600 0.040 0.000 0.995 179 E CA -0.456 56.022 56.400 0.130 0.000 0.808 179 E CB 1.099 30.919 29.700 0.200 0.000 1.093 179 E HN 0.647 nan 8.360 nan 0.000 0.394 180 I N 3.555 124.109 120.570 -0.027 0.000 2.191 180 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 180 I C 1.623 177.748 176.117 0.013 0.000 1.061 180 I CA 2.280 63.566 61.300 -0.023 0.000 1.329 180 I CB -0.867 37.099 38.000 -0.058 0.000 1.024 180 I HN 0.756 nan 8.210 nan 0.000 0.423 181 G N 0.091 108.905 108.800 0.023 0.000 2.833 181 G HA2 0.032 3.992 3.960 -0.000 0.000 0.210 181 G HA3 0.032 3.992 3.960 -0.000 0.000 0.210 181 G C 0.972 175.895 174.900 0.038 0.000 1.139 181 G CA -0.177 44.941 45.100 0.029 0.000 0.771 181 G HN 0.297 nan 8.290 nan 0.000 0.535 182 K N 0.261 120.689 120.400 0.046 0.000 2.502 182 K HA 0.393 4.713 4.320 -0.000 0.000 0.252 182 K C -1.163 175.469 176.600 0.054 0.000 1.043 182 K CA -0.912 55.404 56.287 0.047 0.000 0.999 182 K CB 0.630 33.157 32.500 0.044 0.000 1.343 182 K HN -0.174 nan 8.250 nan 0.000 0.513 183 D N 0.611 121.042 120.400 0.052 0.000 2.302 183 D HA 0.222 4.862 4.640 -0.000 0.000 0.248 183 D C -0.519 175.812 176.300 0.053 0.000 1.094 183 D CA -0.006 54.032 54.000 0.063 0.000 0.897 183 D CB 1.131 41.967 40.800 0.061 0.000 1.200 183 D HN 0.532 nan 8.370 nan 0.000 0.429 184 A N 2.281 125.142 122.820 0.068 0.000 2.477 184 A HA 0.307 4.627 4.320 -0.000 0.000 0.246 184 A C 0.148 177.696 177.584 -0.060 0.000 1.078 184 A CA -0.276 51.759 52.037 -0.003 0.000 0.770 184 A CB -0.005 19.002 19.000 0.011 0.000 1.011 184 A HN 0.582 nan 8.150 nan 0.000 0.494 185 E N 1.906 122.032 120.200 -0.124 0.000 2.129 185 E HA 0.413 4.763 4.350 -0.000 0.000 0.268 185 E C -1.427 175.056 176.600 -0.195 0.000 0.900 185 E CA -0.641 55.690 56.400 -0.115 0.000 0.755 185 E CB 1.118 30.770 29.700 -0.080 0.000 1.117 185 E HN 0.538 nan 8.360 nan 0.000 0.410 186 Y N 4.927 125.017 120.300 -0.350 0.000 2.365 186 Y HA 0.364 4.914 4.550 -0.000 0.000 0.340 186 Y C -1.231 174.548 175.900 -0.202 0.000 1.016 186 Y CA -0.769 57.081 58.100 -0.415 0.000 1.196 186 Y CB 0.418 38.623 38.460 -0.426 0.000 1.167 186 Y HN 0.611 nan 8.280 nan 0.000 0.509 190 N N 2.862 121.495 118.700 -0.111 0.000 2.738 190 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 190 N C 0.068 175.571 175.510 -0.012 0.000 1.047 190 N CA 1.233 54.255 53.050 -0.046 0.000 0.707 190 N CB -1.572 36.888 38.487 -0.046 0.000 0.937 190 N HN 0.726 nan 8.380 nan 0.000 0.545 191 Y N -0.095 120.129 120.300 -0.127 0.000 2.207 191 Y HA -0.037 4.513 4.550 -0.000 0.000 0.287 191 Y C 0.570 176.429 175.900 -0.068 0.000 1.156 191 Y CA 1.228 59.265 58.100 -0.106 0.000 1.182 191 Y CB 0.298 38.693 38.460 -0.107 0.000 0.979 191 Y HN 0.290 nan 8.280 nan 0.000 0.521 192 L N 0.627 121.774 121.223 -0.128 0.000 2.386 192 L HA 0.341 4.681 4.340 -0.000 0.000 0.271 192 L C -0.580 176.239 176.870 -0.085 0.000 0.993 192 L CA -0.607 54.125 54.840 -0.180 0.000 0.819 192 L CB 2.186 44.167 42.059 -0.129 0.000 1.294 192 L HN -0.011 nan 8.230 nan 0.000 0.414 193 T N -1.922 112.589 114.554 -0.072 0.000 3.410 193 T HA 0.301 4.651 4.350 -0.000 0.000 0.328 193 T C -1.928 172.770 174.700 -0.003 0.000 1.567 193 T CA -1.063 61.014 62.100 -0.038 0.000 1.626 193 T CB 0.594 69.442 68.868 -0.034 0.000 0.939 193 T HN 0.420 nan 8.240 nan 0.000 0.656 194 P HA 0.256 nan 4.420 nan 0.000 0.255 194 P C -0.339 177.069 177.300 0.180 0.000 1.357 194 P CA -0.167 63.012 63.100 0.132 0.000 0.839 194 P CB 0.145 31.996 31.700 0.250 0.000 1.356 195 N N 0.279 119.030 118.700 0.085 0.000 2.646 195 N HA 0.125 4.865 4.740 -0.000 0.000 0.303 195 N C -0.612 174.932 175.510 0.056 0.000 1.921 195 N CA -0.170 52.936 53.050 0.094 0.000 0.872 195 N CB 1.661 40.175 38.487 0.046 0.000 1.327 195 N HN -0.084 nan 8.380 nan 0.000 0.492 196 V N 0.986 120.930 119.914 0.049 0.000 2.508 196 V HA 0.181 4.301 4.120 -0.000 0.000 0.281 196 V C 1.312 177.428 176.094 0.036 0.000 1.041 196 V CA -0.458 61.861 62.300 0.032 0.000 1.016 196 V CB 1.018 32.855 31.823 0.022 0.000 0.984 196 V HN 0.184 nan 8.190 nan 0.000 0.478 197 R N 3.589 124.108 120.500 0.032 0.000 2.570 197 R HA 0.081 4.421 4.340 -0.000 0.000 0.277 197 R C 0.585 176.902 176.300 0.029 0.000 1.039 197 R CA -0.095 56.025 56.100 0.033 0.000 1.065 197 R CB 0.574 30.892 30.300 0.031 0.000 0.964 197 R HN 0.976 nan 8.270 nan 0.000 0.428 198 E N 2.126 122.344 120.200 0.029 0.000 2.390 198 E HA 0.008 4.358 4.350 -0.000 0.000 0.261 198 E C -0.452 176.161 176.600 0.023 0.000 1.076 198 E CA -0.479 55.935 56.400 0.023 0.000 0.905 198 E CB 0.707 30.420 29.700 0.021 0.000 0.984 198 E HN 0.449 nan 8.360 nan 0.000 0.427 199 E N 1.975 122.185 120.200 0.017 0.000 2.452 199 E HA -0.068 4.282 4.350 -0.000 0.000 0.261 199 E C -0.389 176.224 176.600 0.021 0.000 0.987 199 E CA -0.045 56.364 56.400 0.016 0.000 0.926 199 E CB 0.629 30.332 29.700 0.006 0.000 0.934 199 E HN 0.302 nan 8.360 nan 0.000 0.452 200 K N 3.154 123.573 120.400 0.031 0.000 2.380 200 K HA -0.092 4.228 4.320 -0.000 0.000 0.267 200 K C 0.788 177.401 176.600 0.021 0.000 0.990 200 K CA -0.059 56.258 56.287 0.050 0.000 0.946 200 K CB 0.517 33.074 32.500 0.095 0.000 0.937 200 K HN 0.494 nan 8.250 nan 0.000 0.491 201 Q N 1.375 121.195 119.800 0.033 0.000 2.291 201 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 201 Q C -0.120 175.843 176.000 -0.061 0.000 0.970 201 Q CA 1.528 57.332 55.803 0.001 0.000 0.876 201 Q CB 0.248 29.003 28.738 0.027 0.000 0.935 201 Q HN 0.435 nan 8.270 nan 0.000 0.455 202 K N -1.568 118.755 120.400 -0.128 0.000 2.556 202 K HA 0.404 4.724 4.320 -0.000 0.000 0.274 202 K C -1.503 174.774 176.600 -0.537 0.000 0.966 202 K CA -0.562 55.521 56.287 -0.339 0.000 0.865 202 K CB 1.735 33.967 32.500 -0.446 0.000 1.444 202 K HN -0.079 nan 8.250 nan 0.000 0.433 203 S N 1.296 116.686 115.700 -0.517 0.000 2.541 203 S HA 0.380 4.850 4.470 -0.000 0.000 0.283 203 S C -0.584 173.606 174.600 -0.683 0.000 1.196 203 S CA -0.402 57.546 58.200 -0.420 0.000 1.062 203 S CB 0.348 63.416 63.200 -0.219 0.000 1.009 203 S HN 0.551 nan 8.310 nan 0.000 0.502 204 Y N 2.092 122.297 120.300 -0.158 0.000 2.636 204 Y HA 0.380 4.930 4.550 -0.000 0.000 0.260 204 Y C 0.872 176.503 175.900 -0.448 0.000 1.177 204 Y CA -0.455 57.454 58.100 -0.319 0.000 1.209 204 Y CB 0.120 38.423 38.460 -0.261 0.000 1.166 204 Y HN 0.541 nan 8.280 nan 0.000 0.531 205 K N 1.457 121.759 120.400 -0.163 0.000 2.402 205 K HA 0.024 4.344 4.320 -0.000 0.000 0.279 205 K C -0.728 175.796 176.600 -0.127 0.000 1.082 205 K CA 0.077 56.324 56.287 -0.067 0.000 1.080 205 K CB -0.067 32.413 32.500 -0.034 0.000 0.899 205 K HN 0.040 nan 8.250 nan 0.000 0.469 206 F N 5.682 125.663 119.950 0.051 0.000 2.410 206 F HA 0.189 4.716 4.527 -0.000 0.000 0.334 206 F C -1.165 174.650 175.800 0.025 0.000 1.134 206 F CA -1.656 56.369 58.000 0.042 0.000 1.227 206 F CB 0.193 39.218 39.000 0.042 0.000 1.194 206 F HN 0.502 nan 8.300 nan 0.000 0.571 207 P HA 0.173 nan 4.420 nan 0.000 0.281 207 P C -0.824 176.548 177.300 0.120 0.000 1.252 207 P CA -0.461 62.710 63.100 0.118 0.000 0.778 207 P CB 0.661 32.413 31.700 0.087 0.000 0.895 208 R N 1.487 122.036 120.500 0.083 0.000 2.638 208 R HA 0.260 4.600 4.340 -0.000 0.000 0.268 208 R C 1.387 177.715 176.300 0.047 0.000 1.006 208 R CA 0.917 57.054 56.100 0.061 0.000 1.088 208 R CB -0.522 29.805 30.300 0.044 0.000 0.950 208 R HN 0.878 nan 8.270 nan 0.000 0.419 209 G N 1.231 110.050 108.800 0.031 0.000 2.195 209 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.246 209 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.246 209 G C 0.978 175.888 174.900 0.016 0.000 0.984 209 G CA 0.462 45.573 45.100 0.019 0.000 0.633 209 G HN 0.599 nan 8.290 nan 0.000 0.525 210 T N 1.252 115.822 114.554 0.027 0.000 2.788 210 T HA 0.053 4.403 4.350 -0.000 0.000 0.268 210 T C 1.432 176.110 174.700 -0.036 0.000 1.044 210 T CA 1.810 63.921 62.100 0.019 0.000 1.139 210 T CB -0.168 68.740 68.868 0.067 0.000 0.867 210 T HN 0.520 nan 8.240 nan 0.000 0.454 211 T N 2.568 117.081 114.554 -0.068 0.000 2.832 211 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 211 T C -0.017 174.655 174.700 -0.047 0.000 0.968 211 T CA -0.634 61.415 62.100 -0.085 0.000 1.107 211 T CB 1.084 69.887 68.868 -0.109 0.000 0.916 211 T HN 0.254 nan 8.240 nan 0.000 0.517 212 A N 3.932 126.728 122.820 -0.041 0.000 2.347 212 A HA 0.558 4.878 4.320 -0.000 0.000 0.287 212 A C 0.137 177.706 177.584 -0.025 0.000 1.199 212 A CA -0.566 51.456 52.037 -0.026 0.000 0.851 212 A CB 0.022 19.009 19.000 -0.021 0.000 1.118 212 A HN 0.703 nan 8.150 nan 0.000 0.525 213 V N 4.137 124.039 119.914 -0.019 0.000 2.612 213 V HA 0.266 4.386 4.120 -0.000 0.000 0.301 213 V C 1.092 177.179 176.094 -0.012 0.000 1.046 213 V CA -0.349 61.942 62.300 -0.016 0.000 0.946 213 V CB 1.472 33.287 31.823 -0.013 0.000 1.003 213 V HN 0.940 nan 8.190 nan 0.000 0.459 214 L N 1.882 123.099 121.223 -0.011 0.000 2.316 214 L HA 0.354 4.694 4.340 -0.000 0.000 0.207 214 L C 0.856 177.722 176.870 -0.007 0.000 1.070 214 L CA 0.719 55.554 54.840 -0.009 0.000 0.820 214 L CB 0.307 42.361 42.059 -0.009 0.000 0.992 214 L HN 0.710 nan 8.230 nan 0.000 0.466 215 K N -0.206 120.190 120.400 -0.007 0.000 2.555 215 K HA 0.390 4.710 4.320 -0.000 0.000 0.279 215 K C -1.530 175.067 176.600 -0.005 0.000 0.986 215 K CA -0.622 55.662 56.287 -0.005 0.000 0.880 215 K CB 2.635 35.132 32.500 -0.005 0.000 1.474 215 K HN -0.135 nan 8.250 nan 0.000 0.433 216 E N 0.781 120.979 120.200 -0.004 0.000 2.413 216 E HA 0.553 4.903 4.350 -0.000 0.000 0.277 216 E C -2.042 174.557 176.600 -0.002 0.000 0.958 216 E CA -0.661 55.737 56.400 -0.003 0.000 0.779 216 E CB 1.979 31.678 29.700 -0.002 0.000 1.278 216 E HN 0.749 nan 8.360 nan 0.000 0.456 217 S N 1.773 117.472 115.700 -0.001 0.000 2.633 217 S HA 0.444 4.914 4.470 -0.000 0.000 0.271 217 S C -1.453 173.147 174.600 0.000 0.000 1.112 217 S CA -0.917 57.283 58.200 -0.001 0.000 0.828 217 S CB 0.409 63.608 63.200 -0.001 0.000 1.086 217 S HN 0.321 nan 8.310 nan 0.000 0.461 218 I N 1.549 122.120 120.570 0.001 0.000 2.577 218 I HA 0.634 4.803 4.170 -0.000 0.000 0.300 218 I C 0.102 176.219 176.117 0.001 0.000 0.990 218 I CA -1.243 60.057 61.300 0.001 0.000 1.283 218 I CB 1.426 39.427 38.000 0.002 0.000 1.411 218 I HN 0.676 nan 8.210 nan 0.000 0.515 219 V N 3.679 123.594 119.914 0.001 0.000 2.667 219 V HA 0.419 4.539 4.120 -0.000 0.000 0.308 219 V C -0.149 175.946 176.094 0.002 0.000 1.048 219 V CA -0.963 61.338 62.300 0.001 0.000 0.928 219 V CB 1.899 33.723 31.823 0.001 0.000 1.004 219 V HN 0.785 nan 8.190 nan 0.000 0.444 220 N N 2.103 120.804 118.700 0.002 0.000 2.439 220 N HA 0.392 5.132 4.740 -0.000 0.000 0.249 220 N C 0.012 175.523 175.510 0.002 0.000 1.003 220 N CA -0.255 52.797 53.050 0.002 0.000 0.942 220 N CB 1.144 39.632 38.487 0.001 0.000 1.115 220 N HN 0.507 nan 8.380 nan 0.000 0.505 221 I N 1.685 122.256 120.570 0.002 0.000 3.339 221 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 221 I C 0.168 176.286 176.117 0.003 0.000 1.201 221 I CA 0.072 61.373 61.300 0.003 0.000 1.434 221 I CB -0.215 37.787 38.000 0.003 0.000 1.152 221 I HN 0.515 nan 8.210 nan 0.000 0.443 222 C N 3.001 122.303 119.300 0.003 0.000 2.651 222 C HA 0.189 4.649 4.460 -0.000 0.000 0.410 222 C C 0.828 175.819 174.990 0.002 0.000 1.372 222 C CA -1.175 57.844 59.018 0.003 0.000 1.707 222 C CB -1.681 26.061 27.740 0.003 0.000 2.501 222 C HN 0.509 nan 8.230 nan 0.000 0.598 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683