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 1bxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSQPDPTPEQ LNKSSQFTGV MGNLRCLYDN HFVEGTNVRS TGQLLQHDLI DATA SEQUENCE FPIKDLKLKN YDSVKTEFNS KDLATKYKNK DVDIFGSNYY YNCXXXXXXX DATA SEQUENCE XXXXXKTCMY GGVTEHHRNQ IEGKFPNITV KVYEDNENIL SFDITTNKKQ DATA SEQUENCE VTVQELDCKT RKILVSRKNL YEFNNSPYET GYIKFIESSG DSFWYDMMPA DATA SEQUENCE PGAIFDQSKY LMLYNDNKTV SSSAIAIEVH LTKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.049 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 S N 0.923 116.658 115.700 0.060 0.000 2.627 2 S HA 0.700 5.170 4.470 0.001 0.000 0.283 2 S C -1.312 173.343 174.600 0.092 0.000 1.127 2 S CA -0.610 57.648 58.200 0.097 0.000 0.863 2 S CB 2.089 65.354 63.200 0.108 0.000 1.121 2 S HN 0.582 nan 8.310 nan 0.000 0.479 3 Q N 0.954 120.832 119.800 0.131 0.000 2.267 3 Q HA 0.421 4.761 4.340 0.001 0.000 0.255 3 Q C -2.506 173.607 176.000 0.188 0.000 0.923 3 Q CA -2.025 53.853 55.803 0.126 0.000 0.925 3 Q CB 0.433 29.218 28.738 0.078 0.000 1.195 3 Q HN 0.415 nan 8.270 nan 0.000 0.417 4 P HA 0.026 nan 4.420 nan 0.000 0.268 4 P C -1.018 176.419 177.300 0.229 0.000 1.204 4 P CA -0.114 63.071 63.100 0.141 0.000 0.768 4 P CB 0.512 32.270 31.700 0.095 0.000 0.842 5 D N 3.413 123.832 120.400 0.033 0.000 2.390 5 D HA 0.066 4.707 4.640 0.001 0.000 0.236 5 D C -1.955 174.081 176.300 -0.441 0.000 1.189 5 D CA -0.721 53.124 54.000 -0.258 0.000 0.887 5 D CB -0.483 40.128 40.800 -0.315 0.000 1.198 5 D HN 0.263 nan 8.370 nan 0.000 0.444 6 P HA 0.067 nan 4.420 nan 0.000 0.271 6 P C -0.199 176.766 177.300 -0.558 0.000 1.218 6 P CA -0.295 62.191 63.100 -1.024 0.000 0.780 6 P CB 0.552 31.103 31.700 -1.915 0.000 0.901 7 T N 2.689 117.064 114.554 -0.298 0.000 2.909 7 T HA 0.301 4.652 4.350 0.001 0.000 0.286 7 T C -1.468 173.138 174.700 -0.156 0.000 1.002 7 T CA -2.361 59.635 62.100 -0.175 0.000 1.074 7 T CB 0.185 69.004 68.868 -0.082 0.000 0.984 7 T HN 0.194 nan 8.240 nan 0.000 0.495 8 P HA -0.061 nan 4.420 nan 0.000 0.218 8 P C 0.627 177.911 177.300 -0.027 0.000 1.146 8 P CA 1.093 64.159 63.100 -0.057 0.000 0.813 8 P CB 0.166 31.849 31.700 -0.028 0.000 0.778 9 E N -0.964 119.223 120.200 -0.022 0.000 2.511 9 E HA -0.048 4.303 4.350 0.001 0.000 0.196 9 E C 1.801 178.413 176.600 0.019 0.000 1.066 9 E CA 0.493 56.896 56.400 0.005 0.000 0.871 9 E CB -0.419 29.284 29.700 0.006 0.000 0.863 9 E HN 0.393 nan 8.360 nan 0.000 0.520 10 Q N -0.359 119.443 119.800 0.003 0.000 2.319 10 Q HA 0.220 4.560 4.340 0.001 0.000 0.202 10 Q C -0.282 175.770 176.000 0.087 0.000 0.896 10 Q CA -0.011 55.824 55.803 0.053 0.000 0.942 10 Q CB 0.580 29.348 28.738 0.050 0.000 1.083 10 Q HN 0.218 nan 8.270 nan 0.000 0.510 11 L N 1.198 122.446 121.223 0.040 0.000 2.325 11 L HA 0.360 4.701 4.340 0.001 0.000 0.278 11 L C -0.209 176.731 176.870 0.116 0.000 1.023 11 L CA -1.020 53.871 54.840 0.086 0.000 0.811 11 L CB 1.194 43.278 42.059 0.040 0.000 1.249 11 L HN 0.007 nan 8.230 nan 0.000 0.431 12 N N 1.722 120.516 118.700 0.156 0.000 2.492 12 N HA 0.098 4.839 4.740 0.001 0.000 0.260 12 N C -0.537 175.056 175.510 0.138 0.000 1.215 12 N CA -0.083 53.056 53.050 0.149 0.000 0.923 12 N CB 0.730 39.320 38.487 0.171 0.000 1.092 12 N HN 0.311 nan 8.380 nan 0.000 0.448 13 K N 0.419 120.895 120.400 0.128 0.000 2.240 13 K HA 0.180 4.500 4.320 0.001 0.000 0.271 13 K C 1.038 177.725 176.600 0.144 0.000 1.018 13 K CA -0.421 55.939 56.287 0.122 0.000 0.874 13 K CB 0.772 33.332 32.500 0.100 0.000 1.098 13 K HN 0.528 nan 8.250 nan 0.000 0.458 14 S N 0.836 116.624 115.700 0.147 0.000 2.399 14 S HA -0.212 4.258 4.470 0.001 0.000 0.231 14 S C 1.771 176.481 174.600 0.184 0.000 1.022 14 S CA 1.453 59.756 58.200 0.172 0.000 0.983 14 S CB -0.410 62.885 63.200 0.159 0.000 0.803 14 S HN 0.570 nan 8.310 nan 0.000 0.480 15 S N 1.435 117.213 115.700 0.130 0.000 2.469 15 S HA -0.099 4.372 4.470 0.001 0.000 0.238 15 S C 1.666 176.322 174.600 0.095 0.000 0.998 15 S CA 0.822 59.080 58.200 0.097 0.000 0.957 15 S CB -0.612 62.630 63.200 0.070 0.000 0.764 15 S HN 0.730 nan 8.310 nan 0.000 0.514 16 Q N -0.380 119.495 119.800 0.125 0.000 2.319 16 Q HA 0.338 4.678 4.340 0.001 0.000 0.202 16 Q C -0.568 175.525 176.000 0.154 0.000 0.896 16 Q CA -0.217 55.653 55.803 0.113 0.000 0.942 16 Q CB 0.245 29.047 28.738 0.108 0.000 1.083 16 Q HN 0.685 nan 8.270 nan 0.000 0.510 17 F N 1.191 121.164 119.950 0.037 0.000 2.404 17 F HA 0.198 4.726 4.527 0.001 0.000 0.354 17 F C 0.816 176.624 175.800 0.013 0.000 1.122 17 F CA -0.365 57.654 58.000 0.032 0.000 1.080 17 F CB 1.286 40.303 39.000 0.028 0.000 1.131 17 F HN -0.131 nan 8.300 nan 0.000 0.471 18 T N 1.610 115.752 114.554 -0.687 0.000 3.054 18 T HA 0.390 4.740 4.350 0.001 0.000 0.255 18 T C 0.918 175.187 174.700 -0.718 0.000 1.035 18 T CA 0.166 61.947 62.100 -0.533 0.000 0.941 18 T CB -0.331 68.378 68.868 -0.266 0.000 1.026 18 T HN 0.649 nan 8.240 nan 0.000 0.533 19 G N 1.143 109.065 108.800 -1.463 0.000 2.494 19 G HA2 0.490 4.451 3.960 0.001 0.000 0.270 19 G HA3 0.490 4.451 3.960 0.001 0.000 0.270 19 G C -0.718 173.946 174.900 -0.393 0.000 1.423 19 G CA -0.595 44.028 45.100 -0.795 0.000 1.055 19 G HN 0.291 nan 8.290 nan 0.000 0.536 20 V N 1.009 120.867 119.914 -0.094 0.000 2.353 20 V HA 0.082 4.202 4.120 0.001 0.000 0.264 20 V C 1.270 177.335 176.094 -0.048 0.000 1.049 20 V CA -0.248 61.937 62.300 -0.192 0.000 0.896 20 V CB 1.047 32.640 31.823 -0.384 0.000 1.025 20 V HN 0.703 nan 8.190 nan 0.000 0.475 21 M N 4.679 124.282 119.600 0.005 0.000 2.435 21 M HA -0.015 4.465 4.480 0.001 0.000 0.262 21 M C 1.893 178.032 176.300 -0.269 0.000 1.065 21 M CA 1.922 57.149 55.300 -0.122 0.000 1.076 21 M CB -0.503 32.083 32.600 -0.022 0.000 1.403 21 M HN 0.675 nan 8.290 nan 0.000 0.454 22 G N -0.265 108.354 108.800 -0.301 0.000 2.470 22 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 22 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 22 G C 1.364 176.187 174.900 -0.129 0.000 1.121 22 G CA 0.769 45.761 45.100 -0.181 0.000 0.766 22 G HN 0.476 nan 8.290 nan 0.000 0.553 23 N N -0.083 118.515 118.700 -0.170 0.000 2.396 23 N HA -0.029 4.711 4.740 0.001 0.000 0.180 23 N C 1.856 177.269 175.510 -0.162 0.000 1.028 23 N CA 0.526 53.546 53.050 -0.050 0.000 0.893 23 N CB 0.024 38.576 38.487 0.108 0.000 0.967 23 N HN 0.369 nan 8.380 nan 0.000 0.440 24 L N 0.763 121.630 121.223 -0.593 0.000 2.253 24 L HA 0.203 4.543 4.340 0.001 0.000 0.205 24 L C 2.173 178.775 176.870 -0.446 0.000 1.078 24 L CA 1.144 55.477 54.840 -0.845 0.000 0.805 24 L CB -0.495 40.596 42.059 -1.614 0.000 0.963 24 L HN -0.104 nan 8.230 nan 0.000 0.459 25 R N -0.116 120.178 120.500 -0.343 0.000 2.091 25 R HA -0.212 4.128 4.340 0.001 0.000 0.238 25 R C 2.471 178.843 176.300 0.119 0.000 1.136 25 R CA 2.024 58.132 56.100 0.013 0.000 0.959 25 R CB -0.773 29.594 30.300 0.112 0.000 0.856 25 R HN 0.735 nan 8.270 nan 0.000 0.437 26 C N -0.420 118.913 119.300 0.056 0.000 2.430 26 C HA 0.097 4.557 4.460 0.001 0.000 0.288 26 C C 2.174 177.195 174.990 0.052 0.000 1.448 26 C CA -0.076 58.984 59.018 0.071 0.000 1.784 26 C CB -1.159 26.630 27.740 0.082 0.000 1.776 26 C HN 0.456 nan 8.230 nan 0.000 0.547 27 L N -1.903 119.346 121.223 0.043 0.000 2.492 27 L HA 0.118 4.458 4.340 0.001 0.000 0.223 27 L C 1.608 178.361 176.870 -0.196 0.000 1.132 27 L CA 1.144 55.933 54.840 -0.085 0.000 0.850 27 L CB -0.266 41.700 42.059 -0.155 0.000 0.966 27 L HN 0.343 nan 8.230 nan 0.000 0.454 28 Y N -2.049 118.410 120.300 0.265 0.000 2.590 28 Y HA 0.025 4.575 4.550 0.001 0.000 0.263 28 Y C 1.407 177.445 175.900 0.230 0.000 1.069 28 Y CA -0.763 57.587 58.100 0.418 0.000 1.242 28 Y CB 0.262 39.024 38.460 0.503 0.000 1.357 28 Y HN 0.147 nan 8.280 nan 0.000 0.556 29 D N -0.927 119.610 120.400 0.228 0.000 2.319 29 D HA 0.072 4.712 4.640 0.001 0.000 0.230 29 D C 0.492 176.768 176.300 -0.040 0.000 1.094 29 D CA 0.545 54.622 54.000 0.129 0.000 0.856 29 D CB 0.223 41.095 40.800 0.119 0.000 0.915 29 D HN 0.183 nan 8.370 nan 0.000 0.517 30 N N -0.936 117.631 118.700 -0.221 0.000 3.664 30 N HA 0.086 4.826 4.740 0.001 0.000 0.334 30 N C -1.083 174.034 175.510 -0.654 0.000 1.536 30 N CA -0.428 52.397 53.050 -0.376 0.000 0.649 30 N CB 0.385 38.712 38.487 -0.266 0.000 3.017 30 N HN -0.127 nan 8.380 nan 0.000 0.574 31 H N -0.059 118.764 119.070 -0.413 0.000 2.562 31 H HA 0.363 4.919 4.556 0.001 0.000 0.352 31 H C -0.534 174.426 175.328 -0.613 0.000 1.125 31 H CA 0.410 56.226 56.048 -0.387 0.000 1.379 31 H CB 0.245 29.923 29.762 -0.141 0.000 1.464 31 H HN 0.265 nan 8.280 nan 0.000 0.563 32 F N -0.355 119.613 119.950 0.030 0.000 2.561 32 F HA 0.189 4.716 4.527 0.001 0.000 0.321 32 F C 0.393 176.032 175.800 -0.269 0.000 1.065 32 F CA -1.124 56.762 58.000 -0.189 0.000 0.934 32 F CB 1.248 39.976 39.000 -0.454 0.000 1.215 32 F HN 0.215 nan 8.300 nan 0.000 0.471 33 V N 1.792 121.667 119.914 -0.065 0.000 2.763 33 V HA 0.240 4.360 4.120 0.001 0.000 0.306 33 V C -0.465 175.481 176.094 -0.246 0.000 1.059 33 V CA 0.281 62.521 62.300 -0.100 0.000 1.138 33 V CB 0.632 32.346 31.823 -0.182 0.000 0.940 33 V HN 0.867 nan 8.190 nan 0.000 0.489 34 E N 4.235 124.352 120.200 -0.139 0.000 2.291 34 E HA 0.640 4.990 4.350 0.001 0.000 0.276 34 E C -0.391 176.180 176.600 -0.048 0.000 0.896 34 E CA -0.325 55.997 56.400 -0.131 0.000 0.774 34 E CB 2.041 31.680 29.700 -0.102 0.000 1.227 34 E HN 1.054 nan 8.360 nan 0.000 0.413 35 G N 1.198 109.966 108.800 -0.053 0.000 2.591 35 G HA2 0.561 4.521 3.960 0.001 0.000 0.306 35 G HA3 0.561 4.521 3.960 0.001 0.000 0.306 35 G C -0.868 174.012 174.900 -0.034 0.000 1.334 35 G CA -0.337 44.732 45.100 -0.052 0.000 0.981 35 G HN 0.252 nan 8.290 nan 0.000 0.491 36 T N 1.114 115.656 114.554 -0.020 0.000 2.809 36 T HA 0.346 4.696 4.350 0.001 0.000 0.284 36 T C 0.280 174.909 174.700 -0.118 0.000 0.992 36 T CA -0.231 61.868 62.100 -0.000 0.000 0.957 36 T CB 1.028 69.925 68.868 0.049 0.000 0.942 36 T HN 0.835 nan 8.240 nan 0.000 0.439 37 N N 2.056 120.610 118.700 -0.242 0.000 2.671 37 N HA -0.160 4.580 4.740 0.001 0.000 0.261 37 N C -0.353 175.031 175.510 -0.210 0.000 1.053 37 N CA 0.813 53.559 53.050 -0.507 0.000 0.732 37 N CB -1.191 36.773 38.487 -0.870 0.000 0.887 37 N HN 0.554 nan 8.380 nan 0.000 0.546 38 V N -1.151 118.702 119.914 -0.103 0.000 3.019 38 V HA 0.815 4.936 4.120 0.001 0.000 0.317 38 V C 0.405 176.570 176.094 0.117 0.000 1.094 38 V CA -1.003 61.303 62.300 0.011 0.000 1.000 38 V CB 2.224 34.072 31.823 0.042 0.000 1.060 38 V HN 0.241 nan 8.190 nan 0.000 0.443 39 R N 0.960 121.570 120.500 0.183 0.000 2.599 39 R HA 0.569 4.909 4.340 0.001 0.000 0.295 39 R C -0.379 176.049 176.300 0.214 0.000 0.963 39 R CA -0.527 55.700 56.100 0.213 0.000 0.883 39 R CB 2.001 32.367 30.300 0.110 0.000 1.171 39 R HN 0.837 nan 8.270 nan 0.000 0.450 40 S N 0.614 116.371 115.700 0.097 0.000 2.552 40 S HA -0.020 4.451 4.470 0.001 0.000 0.289 40 S C 1.182 175.688 174.600 -0.158 0.000 1.304 40 S CA 0.073 58.064 58.200 -0.348 0.000 1.063 40 S CB 0.446 63.347 63.200 -0.497 0.000 0.848 40 S HN 0.692 nan 8.310 nan 0.000 0.499 41 T N 1.547 115.997 114.554 -0.174 0.000 3.054 41 T HA 0.563 4.913 4.350 0.001 0.000 0.255 41 T C 0.777 175.421 174.700 -0.094 0.000 1.035 41 T CA 0.186 62.235 62.100 -0.086 0.000 0.941 41 T CB 0.138 68.978 68.868 -0.046 0.000 1.026 41 T HN 0.974 nan 8.240 nan 0.000 0.533 42 G N 0.594 109.308 108.800 -0.143 0.000 2.333 42 G HA2 0.504 4.464 3.960 0.001 0.000 0.288 42 G HA3 0.504 4.464 3.960 0.001 0.000 0.288 42 G C -2.340 172.482 174.900 -0.131 0.000 1.286 42 G CA -0.415 44.621 45.100 -0.107 0.000 0.865 42 G HN 0.698 nan 8.290 nan 0.000 0.506 43 Q N -1.630 118.121 119.800 -0.083 0.000 2.647 43 Q HA 0.589 4.929 4.340 0.001 0.000 0.283 43 Q C -0.822 175.158 176.000 -0.034 0.000 0.943 43 Q CA -0.834 54.930 55.803 -0.064 0.000 0.813 43 Q CB 1.331 30.046 28.738 -0.039 0.000 1.477 43 Q HN 1.127 nan 8.270 nan 0.000 0.393 44 L N 0.517 121.728 121.223 -0.020 0.000 2.265 44 L HA 0.431 4.771 4.340 0.001 0.000 0.195 44 L C -0.466 176.412 176.870 0.014 0.000 1.083 44 L CA 1.189 56.024 54.840 -0.008 0.000 0.798 44 L CB 0.444 42.495 42.059 -0.013 0.000 0.989 44 L HN 0.686 nan 8.230 nan 0.000 0.472 45 L N -0.890 120.355 121.223 0.037 0.000 2.279 45 L HA 0.374 4.714 4.340 0.001 0.000 0.262 45 L C 1.093 178.024 176.870 0.101 0.000 1.019 45 L CA -0.070 54.813 54.840 0.071 0.000 0.823 45 L CB 1.319 43.428 42.059 0.083 0.000 1.358 45 L HN 0.121 nan 8.230 nan 0.000 0.432 46 Q N -0.598 119.279 119.800 0.129 0.000 2.541 46 Q HA -0.109 4.231 4.340 0.001 0.000 0.215 46 Q C 0.204 176.230 176.000 0.043 0.000 0.977 46 Q CA 1.011 56.860 55.803 0.077 0.000 0.934 46 Q CB 0.032 28.797 28.738 0.045 0.000 0.988 46 Q HN 0.516 nan 8.270 nan 0.000 0.521 47 H N -0.466 118.662 119.070 0.098 0.000 2.652 47 H HA 0.064 4.621 4.556 0.001 0.000 0.274 47 H C -0.488 174.986 175.328 0.244 0.000 1.021 47 H CA 0.069 56.218 56.048 0.167 0.000 1.187 47 H CB 0.451 30.293 29.762 0.134 0.000 1.505 47 H HN 0.305 nan 8.280 nan 0.000 0.530 48 D N -0.602 119.948 120.400 0.251 0.000 2.566 48 D HA 0.432 5.073 4.640 0.001 0.000 0.254 48 D C -0.841 175.540 176.300 0.135 0.000 1.090 48 D CA -0.819 53.284 54.000 0.170 0.000 1.034 48 D CB 1.560 42.378 40.800 0.029 0.000 1.434 48 D HN -0.018 nan 8.370 nan 0.000 0.509 49 L N -0.256 121.001 121.223 0.058 0.000 2.445 49 L HA 0.511 4.852 4.340 0.001 0.000 0.262 49 L C -0.888 175.796 176.870 -0.310 0.000 0.974 49 L CA -0.962 53.802 54.840 -0.126 0.000 0.822 49 L CB 2.237 44.252 42.059 -0.074 0.000 1.339 49 L HN 0.407 nan 8.230 nan 0.000 0.409 50 I N 1.920 122.232 120.570 -0.430 0.000 2.377 50 I HA 0.440 4.610 4.170 0.001 0.000 0.293 50 I C -1.029 174.766 176.117 -0.536 0.000 0.987 50 I CA -0.216 60.885 61.300 -0.332 0.000 1.185 50 I CB 1.448 39.343 38.000 -0.176 0.000 1.341 50 I HN 0.262 nan 8.210 nan 0.000 0.455 51 F N 6.267 126.196 119.950 -0.036 0.000 2.532 51 F HA 0.423 4.951 4.527 0.001 0.000 0.321 51 F C -1.928 173.864 175.800 -0.013 0.000 1.089 51 F CA -2.247 55.742 58.000 -0.020 0.000 0.926 51 F CB 1.484 40.467 39.000 -0.027 0.000 1.168 51 F HN 0.286 nan 8.300 nan 0.000 0.459 52 P HA 0.138 nan 4.420 nan 0.000 0.225 52 P C -0.352 177.017 177.300 0.114 0.000 1.768 52 P CA 0.516 63.679 63.100 0.106 0.000 0.943 52 P CB -0.453 31.290 31.700 0.070 0.000 1.936 53 I N 1.922 122.579 120.570 0.144 0.000 2.301 53 I HA 0.182 4.353 4.170 0.001 0.000 0.292 53 I C 0.929 177.168 176.117 0.203 0.000 1.046 53 I CA -0.487 60.898 61.300 0.142 0.000 1.282 53 I CB 0.719 38.794 38.000 0.125 0.000 1.409 53 I HN -0.119 nan 8.210 nan 0.000 0.484 54 K N 4.254 124.711 120.400 0.095 0.000 2.098 54 K HA 0.281 4.602 4.320 0.001 0.000 0.261 54 K C -0.588 175.930 176.600 -0.137 0.000 0.987 54 K CA -0.753 55.536 56.287 0.003 0.000 0.916 54 K CB 1.600 34.085 32.500 -0.025 0.000 1.039 54 K HN 0.369 nan 8.250 nan 0.000 0.455 55 D N 2.754 122.918 120.400 -0.394 0.000 2.443 55 D HA 0.092 4.732 4.640 0.001 0.000 0.221 55 D C 0.755 176.878 176.300 -0.295 0.000 1.097 55 D CA -0.433 53.245 54.000 -0.537 0.000 0.865 55 D CB 0.579 40.756 40.800 -1.038 0.000 1.034 55 D HN 0.152 nan 8.370 nan 0.000 0.511 56 L N 3.435 124.538 121.223 -0.200 0.000 2.179 56 L HA -0.029 4.311 4.340 0.001 0.000 0.208 56 L C 2.637 179.421 176.870 -0.144 0.000 1.096 56 L CA 1.142 55.899 54.840 -0.138 0.000 0.779 56 L CB -1.731 40.269 42.059 -0.098 0.000 0.922 56 L HN 0.458 nan 8.230 nan 0.000 0.443 57 K N 0.784 121.073 120.400 -0.186 0.000 1.965 57 K HA -0.045 4.275 4.320 0.001 0.000 0.214 57 K C 1.910 178.432 176.600 -0.131 0.000 1.046 57 K CA 1.962 58.140 56.287 -0.181 0.000 0.944 57 K CB -0.929 31.387 32.500 -0.306 0.000 0.726 57 K HN 0.414 nan 8.250 nan 0.000 0.441 58 L N -1.080 120.056 121.223 -0.145 0.000 2.766 58 L HA 0.266 4.606 4.340 0.001 0.000 0.242 58 L C -0.238 176.560 176.870 -0.120 0.000 1.136 58 L CA -0.295 54.487 54.840 -0.097 0.000 0.933 58 L CB 0.368 42.398 42.059 -0.048 0.000 1.241 58 L HN 0.317 nan 8.230 nan 0.000 0.522 59 K N 0.734 121.026 120.400 -0.179 0.000 3.150 59 K HA -0.231 4.090 4.320 0.001 0.000 0.267 59 K C 0.340 176.850 176.600 -0.150 0.000 1.028 59 K CA 0.649 56.834 56.287 -0.171 0.000 0.753 59 K CB -2.305 30.132 32.500 -0.104 0.000 1.288 59 K HN 0.421 nan 8.250 nan 0.000 0.473 60 N N -0.711 117.870 118.700 -0.198 0.000 2.373 60 N HA 0.064 4.804 4.740 0.001 0.000 0.181 60 N C -0.444 175.170 175.510 0.173 0.000 1.082 60 N CA 0.324 53.353 53.050 -0.033 0.000 0.885 60 N CB 0.326 38.865 38.487 0.086 0.000 0.977 60 N HN 0.503 nan 8.380 nan 0.000 0.462 61 Y N -3.357 116.994 120.300 0.085 0.000 2.565 61 Y HA 0.394 4.944 4.550 0.001 0.000 0.330 61 Y C -1.122 174.796 175.900 0.029 0.000 1.150 61 Y CA -1.285 56.863 58.100 0.081 0.000 1.055 61 Y CB 0.735 39.259 38.460 0.107 0.000 1.337 61 Y HN -0.259 nan 8.280 nan 0.000 0.457 62 D N 1.108 121.627 120.400 0.198 0.000 2.407 62 D HA 0.177 4.817 4.640 0.001 0.000 0.208 62 D C -0.027 176.362 176.300 0.149 0.000 1.083 62 D CA 1.062 55.129 54.000 0.111 0.000 0.844 62 D CB 0.804 41.639 40.800 0.058 0.000 0.967 62 D HN 0.600 nan 8.370 nan 0.000 0.506 63 S N -1.083 114.741 115.700 0.205 0.000 2.611 63 S HA 0.619 5.090 4.470 0.001 0.000 0.268 63 S C -1.293 173.327 174.600 0.033 0.000 1.156 63 S CA -0.804 57.471 58.200 0.124 0.000 0.817 63 S CB 1.850 65.082 63.200 0.055 0.000 1.122 63 S HN -0.188 nan 8.310 nan 0.000 0.466 64 V N 0.865 120.764 119.914 -0.025 0.000 2.841 64 V HA 0.684 4.804 4.120 0.001 0.000 0.310 64 V C -0.684 175.352 176.094 -0.096 0.000 1.090 64 V CA -0.760 61.439 62.300 -0.168 0.000 0.930 64 V CB 1.878 33.561 31.823 -0.233 0.000 1.014 64 V HN 1.064 nan 8.190 nan 0.000 0.425 65 K N 1.626 121.906 120.400 -0.200 0.000 2.358 65 K HA 0.661 4.982 4.320 0.001 0.000 0.260 65 K C -0.796 175.656 176.600 -0.247 0.000 0.956 65 K CA -0.175 56.006 56.287 -0.177 0.000 0.834 65 K CB 1.807 34.192 32.500 -0.192 0.000 1.102 65 K HN 0.825 nan 8.250 nan 0.000 0.431 66 T N 2.684 117.131 114.554 -0.179 0.000 2.855 66 T HA 0.306 4.656 4.350 0.001 0.000 0.281 66 T C -1.159 173.283 174.700 -0.430 0.000 1.007 66 T CA -0.521 61.384 62.100 -0.325 0.000 1.009 66 T CB 1.181 69.882 68.868 -0.278 0.000 0.983 66 T HN 0.692 nan 8.240 nan 0.000 0.455 67 E N 2.178 122.091 120.200 -0.478 0.000 2.207 67 E HA 0.597 4.948 4.350 0.001 0.000 0.270 67 E C -1.199 175.238 176.600 -0.272 0.000 0.927 67 E CA -0.612 55.632 56.400 -0.260 0.000 0.799 67 E CB 1.197 30.870 29.700 -0.045 0.000 1.172 67 E HN 0.471 nan 8.360 nan 0.000 0.404 68 F N 1.032 121.126 119.950 0.240 0.000 2.598 68 F HA 0.228 4.755 4.527 0.001 0.000 0.327 68 F C 1.266 177.209 175.800 0.239 0.000 1.057 68 F CA -1.019 57.111 58.000 0.217 0.000 0.957 68 F CB 0.801 39.902 39.000 0.168 0.000 1.278 68 F HN 0.416 nan 8.300 nan 0.000 0.484 69 N N -0.431 118.496 118.700 0.378 0.000 2.461 69 N HA 0.045 4.785 4.740 0.001 0.000 0.188 69 N C -0.556 175.141 175.510 0.311 0.000 1.134 69 N CA 0.406 53.616 53.050 0.266 0.000 0.878 69 N CB -0.051 38.513 38.487 0.128 0.000 0.972 69 N HN 0.510 nan 8.380 nan 0.000 0.456 70 S N -2.047 113.827 115.700 0.291 0.000 2.565 70 S HA 0.386 4.857 4.470 0.001 0.000 0.269 70 S C 0.111 174.560 174.600 -0.252 0.000 1.153 70 S CA -0.979 57.247 58.200 0.043 0.000 0.835 70 S CB 1.643 64.853 63.200 0.017 0.000 1.122 70 S HN -0.037 nan 8.310 nan 0.000 0.462 71 K N 0.413 120.518 120.400 -0.493 0.000 2.148 71 K HA -0.066 4.255 4.320 0.001 0.000 0.204 71 K C 0.846 177.314 176.600 -0.220 0.000 1.050 71 K CA 1.455 57.496 56.287 -0.411 0.000 0.942 71 K CB -0.257 32.048 32.500 -0.325 0.000 0.724 71 K HN 0.556 nan 8.250 nan 0.000 0.446 72 D N 1.306 121.598 120.400 -0.180 0.000 2.104 72 D HA -0.161 4.479 4.640 0.001 0.000 0.194 72 D C 1.914 178.078 176.300 -0.227 0.000 0.994 72 D CA 1.048 54.949 54.000 -0.164 0.000 0.830 72 D CB -0.159 40.566 40.800 -0.126 0.000 0.959 72 D HN 0.115 nan 8.370 nan 0.000 0.452 73 L N 0.529 121.596 121.223 -0.259 0.000 2.046 73 L HA -0.174 4.166 4.340 0.001 0.000 0.208 73 L C 2.509 178.994 176.870 -0.642 0.000 1.077 73 L CA 1.198 55.767 54.840 -0.450 0.000 0.747 73 L CB -0.319 41.459 42.059 -0.469 0.000 0.896 73 L HN -0.015 nan 8.230 nan 0.000 0.432 74 A N -0.609 121.937 122.820 -0.455 0.000 1.930 74 A HA -0.193 4.127 4.320 0.001 0.000 0.217 74 A C 2.448 179.968 177.584 -0.107 0.000 1.175 74 A CA 2.208 54.138 52.037 -0.179 0.000 0.627 74 A CB -1.222 17.830 19.000 0.085 0.000 0.815 74 A HN 0.487 nan 8.150 nan 0.000 0.443 75 T N -0.606 113.862 114.554 -0.145 0.000 2.867 75 T HA -0.143 4.208 4.350 0.001 0.000 0.268 75 T C 1.963 176.576 174.700 -0.146 0.000 1.057 75 T CA 1.942 63.973 62.100 -0.116 0.000 1.136 75 T CB -0.291 68.506 68.868 -0.118 0.000 0.874 75 T HN 0.484 nan 8.240 nan 0.000 0.466 76 K N -0.740 119.507 120.400 -0.254 0.000 2.057 76 K HA -0.064 4.256 4.320 0.001 0.000 0.206 76 K C 1.062 177.416 176.600 -0.409 0.000 1.050 76 K CA 1.274 57.324 56.287 -0.394 0.000 0.935 76 K CB -0.113 32.020 32.500 -0.612 0.000 0.715 76 K HN 0.572 nan 8.250 nan 0.000 0.439 77 Y N 0.394 120.647 120.300 -0.077 0.000 2.458 77 Y HA 0.169 4.719 4.550 0.001 0.000 0.256 77 Y C 1.732 177.683 175.900 0.085 0.000 1.159 77 Y CA -0.102 58.017 58.100 0.031 0.000 1.261 77 Y CB 0.250 38.763 38.460 0.090 0.000 1.119 77 Y HN 0.029 nan 8.280 nan 0.000 0.524 78 K N 1.414 121.888 120.400 0.123 0.000 2.034 78 K HA -0.228 4.093 4.320 0.001 0.000 0.214 78 K C 0.302 176.946 176.600 0.074 0.000 1.051 78 K CA 2.352 58.682 56.287 0.072 0.000 0.931 78 K CB -0.186 32.319 32.500 0.009 0.000 0.715 78 K HN 0.332 nan 8.250 nan 0.000 0.446 79 N N -0.047 118.693 118.700 0.067 0.000 2.328 79 N HA 0.099 4.839 4.740 0.001 0.000 0.247 79 N C -1.236 174.334 175.510 0.100 0.000 1.165 79 N CA -0.236 52.855 53.050 0.067 0.000 0.873 79 N CB 0.928 39.436 38.487 0.035 0.000 1.125 79 N HN 0.037 nan 8.380 nan 0.000 0.513 80 K N 0.389 120.880 120.400 0.151 0.000 2.166 80 K HA 0.275 4.595 4.320 0.001 0.000 0.245 80 K C -0.996 175.714 176.600 0.183 0.000 0.967 80 K CA -0.813 55.578 56.287 0.175 0.000 0.863 80 K CB 1.309 33.935 32.500 0.210 0.000 1.107 80 K HN 0.005 nan 8.250 nan 0.000 0.436 81 D N 2.383 122.866 120.400 0.139 0.000 2.317 81 D HA 0.174 4.815 4.640 0.001 0.000 0.252 81 D C -0.179 176.130 176.300 0.015 0.000 1.174 81 D CA -0.035 53.984 54.000 0.032 0.000 0.866 81 D CB 1.157 41.901 40.800 -0.093 0.000 1.127 81 D HN 0.271 nan 8.370 nan 0.000 0.467 82 V N -0.358 119.562 119.914 0.012 0.000 3.158 82 V HA 0.644 4.764 4.120 0.001 0.000 0.311 82 V C -0.687 175.357 176.094 -0.083 0.000 1.181 82 V CA -0.984 61.304 62.300 -0.020 0.000 1.054 82 V CB 2.773 34.554 31.823 -0.070 0.000 1.085 82 V HN 0.131 nan 8.190 nan 0.000 0.446 83 D N 0.655 121.003 120.400 -0.087 0.000 2.252 83 D HA 0.770 5.410 4.640 0.001 0.000 0.245 83 D C -0.965 175.232 176.300 -0.172 0.000 1.009 83 D CA 0.056 54.013 54.000 -0.071 0.000 0.870 83 D CB 2.322 43.124 40.800 0.004 0.000 1.251 83 D HN 0.639 nan 8.370 nan 0.000 0.460 84 I N 1.472 121.946 120.570 -0.161 0.000 2.582 84 I HA 0.447 4.618 4.170 0.001 0.000 0.292 84 I C -1.303 174.795 176.117 -0.031 0.000 1.066 84 I CA -0.789 60.395 61.300 -0.193 0.000 1.053 84 I CB 1.997 39.779 38.000 -0.363 0.000 1.241 84 I HN 0.139 nan 8.210 nan 0.000 0.421 85 F N 4.677 124.529 119.950 -0.163 0.000 2.605 85 F HA 0.803 5.331 4.527 0.001 0.000 0.320 85 F C -0.259 175.444 175.800 -0.161 0.000 1.159 85 F CA -0.288 57.639 58.000 -0.122 0.000 0.999 85 F CB 1.811 40.739 39.000 -0.120 0.000 1.258 85 F HN 0.510 nan 8.300 nan 0.000 0.464 86 G N 1.823 110.560 108.800 -0.106 0.000 2.342 86 G HA2 0.420 4.381 3.960 0.001 0.000 0.297 86 G HA3 0.420 4.381 3.960 0.001 0.000 0.297 86 G C -1.918 172.996 174.900 0.023 0.000 1.313 86 G CA -0.734 44.340 45.100 -0.044 0.000 0.830 86 G HN 0.642 nan 8.290 nan 0.000 0.506 87 S N 0.483 116.236 115.700 0.088 0.000 2.438 87 S HA 0.514 4.985 4.470 0.001 0.000 0.293 87 S C 0.213 174.871 174.600 0.096 0.000 1.141 87 S CA -0.799 57.517 58.200 0.193 0.000 1.080 87 S CB -0.053 63.232 63.200 0.142 0.000 0.978 87 S HN 0.821 nan 8.310 nan 0.000 0.479 88 N N 3.282 121.974 118.700 -0.012 0.000 2.459 88 N HA 0.477 5.218 4.740 0.001 0.000 0.288 88 N C -1.007 174.430 175.510 -0.122 0.000 1.186 88 N CA -0.485 52.447 53.050 -0.195 0.000 0.917 88 N CB 0.984 39.191 38.487 -0.467 0.000 1.219 88 N HN 0.638 nan 8.380 nan 0.000 0.525 89 Y N -3.376 116.718 120.300 -0.343 0.000 2.588 89 Y HA 0.541 5.091 4.550 0.001 0.000 0.343 89 Y C -0.770 174.862 175.900 -0.446 0.000 1.065 89 Y CA -1.069 56.881 58.100 -0.251 0.000 1.038 89 Y CB 1.028 39.450 38.460 -0.063 0.000 1.297 89 Y HN 0.432 nan 8.280 nan 0.000 0.467 90 Y N -0.476 119.902 120.300 0.130 0.000 2.452 90 Y HA 0.108 4.659 4.550 0.001 0.000 0.262 90 Y C 2.859 178.844 175.900 0.142 0.000 1.089 90 Y CA 0.443 58.569 58.100 0.043 0.000 1.262 90 Y CB -0.712 37.776 38.460 0.046 0.000 1.236 90 Y HN 0.846 nan 8.280 nan 0.000 0.512 91 Y N 0.685 121.218 120.300 0.390 0.000 1.967 91 Y HA -0.355 4.195 4.550 0.001 0.000 0.255 91 Y C 1.621 177.647 175.900 0.210 0.000 1.197 91 Y CA 2.405 60.658 58.100 0.256 0.000 1.088 91 Y CB -1.129 37.441 38.460 0.183 0.000 0.917 91 Y HN 0.226 nan 8.280 nan 0.000 0.497 92 N N 0.580 119.450 118.700 0.283 0.000 2.839 92 N HA 0.390 5.130 4.740 0.001 0.000 0.314 92 N C -0.714 174.911 175.510 0.192 0.000 1.449 92 N CA 0.547 53.722 53.050 0.209 0.000 1.050 92 N CB -0.115 38.486 38.487 0.190 0.000 1.364 92 N HN 1.014 nan 8.380 nan 0.000 0.512 107 T N 1.368 115.783 114.554 -0.232 0.000 3.047 107 T HA 0.471 4.822 4.350 0.001 0.000 0.340 107 T C -1.092 173.192 174.700 -0.693 0.000 1.421 107 T CA -0.394 61.324 62.100 -0.636 0.000 1.090 107 T CB 0.674 68.901 68.868 -1.068 0.000 1.292 107 T HN 0.672 nan 8.240 nan 0.000 0.480 108 C N 5.002 123.746 119.300 -0.927 0.000 2.423 108 C HA 0.998 5.458 4.460 0.001 0.000 0.378 108 C C 0.334 174.728 174.990 -0.993 0.000 1.244 108 C CA -0.695 57.740 59.018 -0.971 0.000 1.978 108 C CB 0.768 27.793 27.740 -1.191 0.000 2.252 108 C HN 1.096 nan 8.230 nan 0.000 0.526 109 M N -0.406 118.770 119.600 -0.708 0.000 3.855 109 M HA 0.638 5.118 4.480 0.001 0.000 0.367 109 M C -2.308 173.695 176.300 -0.496 0.000 1.680 109 M CA -0.682 54.405 55.300 -0.355 0.000 0.869 109 M CB 1.535 33.991 32.600 -0.241 0.000 2.350 109 M HN 0.550 nan 8.290 nan 0.000 0.481 110 Y N -0.108 120.185 120.300 -0.011 0.000 2.479 110 Y HA 0.619 5.170 4.550 0.001 0.000 0.338 110 Y C 0.679 176.520 175.900 -0.098 0.000 1.055 110 Y CA 0.314 58.374 58.100 -0.067 0.000 1.023 110 Y CB 1.987 40.472 38.460 0.041 0.000 1.287 110 Y HN 1.161 nan 8.280 nan 0.000 0.447 111 G N 1.696 110.425 108.800 -0.118 0.000 2.634 111 G HA2 0.013 3.974 3.960 0.001 0.000 0.309 111 G HA3 0.013 3.974 3.960 0.001 0.000 0.309 111 G C 1.078 175.949 174.900 -0.049 0.000 1.265 111 G CA 0.829 45.913 45.100 -0.026 0.000 0.998 111 G HN 2.120 nan 8.290 nan 0.000 0.551 112 G N -2.847 105.946 108.800 -0.012 0.000 2.155 112 G HA2 0.088 4.049 3.960 0.001 0.000 0.257 112 G HA3 0.088 4.049 3.960 0.001 0.000 0.257 112 G C 0.329 175.160 174.900 -0.115 0.000 0.983 112 G CA 1.115 46.175 45.100 -0.066 0.000 0.676 112 G HN 1.848 nan 8.290 nan 0.000 0.528 113 V N 1.334 121.165 119.914 -0.138 0.000 2.435 113 V HA 0.829 4.949 4.120 0.001 0.000 0.290 113 V C 0.514 176.334 176.094 -0.457 0.000 1.030 113 V CA 0.228 62.318 62.300 -0.349 0.000 0.881 113 V CB 1.702 33.254 31.823 -0.452 0.000 0.983 113 V HN 0.811 nan 8.190 nan 0.000 0.445 114 T N 0.682 115.036 114.554 -0.334 0.000 2.903 114 T HA 0.571 4.921 4.350 0.001 0.000 0.299 114 T C -0.665 174.000 174.700 -0.057 0.000 1.093 114 T CA -0.935 61.071 62.100 -0.157 0.000 1.002 114 T CB 1.824 70.643 68.868 -0.082 0.000 1.127 114 T HN 0.575 nan 8.240 nan 0.000 0.488 115 E N 1.192 121.459 120.200 0.112 0.000 2.376 115 E HA 0.028 4.379 4.350 0.001 0.000 0.266 115 E C 0.762 177.389 176.600 0.046 0.000 1.009 115 E CA -0.401 56.086 56.400 0.144 0.000 0.902 115 E CB 0.626 30.440 29.700 0.191 0.000 0.972 115 E HN 0.682 nan 8.360 nan 0.000 0.439 116 H N 4.406 123.414 119.070 -0.103 0.000 2.307 116 H HA -0.062 4.494 4.556 0.001 0.000 0.303 116 H C -0.032 175.214 175.328 -0.137 0.000 1.073 116 H CA 1.027 56.968 56.048 -0.178 0.000 1.338 116 H CB 0.263 29.841 29.762 -0.306 0.000 1.389 116 H HN 0.561 nan 8.280 nan 0.000 0.503 117 H N 0.734 119.876 119.070 0.120 0.000 2.928 117 H HA 0.072 4.629 4.556 0.001 0.000 0.338 117 H C 0.700 176.020 175.328 -0.014 0.000 1.047 117 H CA 0.621 56.702 56.048 0.056 0.000 1.435 117 H CB 0.508 30.335 29.762 0.109 0.000 1.428 117 H HN 0.321 nan 8.280 nan 0.000 0.590 118 R N 0.899 121.455 120.500 0.094 0.000 3.922 118 R HA -0.270 4.071 4.340 0.001 0.000 0.447 118 R C 0.617 176.908 176.300 -0.014 0.000 1.035 118 R CA 1.237 57.359 56.100 0.037 0.000 1.289 118 R CB -1.318 29.014 30.300 0.052 0.000 1.906 118 R HN 0.560 nan 8.270 nan 0.000 0.540 119 N N 0.711 119.370 118.700 -0.068 0.000 2.236 119 N HA 0.007 4.747 4.740 0.001 0.000 0.196 119 N C -0.416 175.014 175.510 -0.133 0.000 1.114 119 N CA 0.248 53.243 53.050 -0.092 0.000 0.859 119 N CB 0.465 38.896 38.487 -0.094 0.000 0.982 119 N HN 0.134 nan 8.380 nan 0.000 0.493 120 Q N 0.696 120.403 119.800 -0.156 0.000 2.296 120 Q HA 0.172 4.512 4.340 0.001 0.000 0.262 120 Q C -0.043 175.926 176.000 -0.052 0.000 0.981 120 Q CA 0.045 55.768 55.803 -0.134 0.000 0.905 120 Q CB 1.264 29.920 28.738 -0.136 0.000 1.186 120 Q HN 0.313 nan 8.270 nan 0.000 0.399 121 I N 2.396 122.937 120.570 -0.050 0.000 2.441 121 I HA 0.059 4.229 4.170 0.001 0.000 0.287 121 I C 0.522 176.745 176.117 0.177 0.000 1.049 121 I CA 0.028 61.350 61.300 0.037 0.000 1.381 121 I CB 0.684 38.668 38.000 -0.027 0.000 1.409 121 I HN 0.378 nan 8.210 nan 0.000 0.523 122 E N 4.413 124.696 120.200 0.138 0.000 2.166 122 E HA 0.590 4.941 4.350 0.001 0.000 0.275 122 E C 0.333 177.004 176.600 0.118 0.000 0.941 122 E CA -0.330 56.146 56.400 0.127 0.000 0.784 122 E CB 1.869 31.613 29.700 0.073 0.000 1.115 122 E HN 0.841 nan 8.360 nan 0.000 0.399 123 G N 3.114 111.962 108.800 0.080 0.000 2.499 123 G HA2 -0.278 3.682 3.960 0.001 0.000 0.232 123 G HA3 -0.278 3.682 3.960 0.001 0.000 0.232 123 G C -0.399 174.503 174.900 0.003 0.000 1.251 123 G CA -0.553 44.563 45.100 0.027 0.000 0.917 123 G HN 0.515 nan 8.290 nan 0.000 0.580 124 K N 0.313 120.720 120.400 0.012 0.000 2.447 124 K HA 0.319 4.639 4.320 0.001 0.000 0.281 124 K C -0.057 176.659 176.600 0.192 0.000 1.031 124 K CA -0.257 56.037 56.287 0.012 0.000 1.019 124 K CB -0.122 32.391 32.500 0.021 0.000 0.918 124 K HN 0.235 nan 8.250 nan 0.000 0.476 125 F N 5.277 125.233 119.950 0.010 0.000 2.418 125 F HA 0.203 4.730 4.527 0.001 0.000 0.341 125 F C -1.410 174.394 175.800 0.006 0.000 1.120 125 F CA -2.863 55.141 58.000 0.007 0.000 1.232 125 F CB -0.111 38.895 39.000 0.011 0.000 1.175 125 F HN 0.485 nan 8.300 nan 0.000 0.569 126 P HA 0.066 nan 4.420 nan 0.000 0.271 126 P C -1.149 176.200 177.300 0.082 0.000 1.218 126 P CA -0.229 62.925 63.100 0.090 0.000 0.780 126 P CB 0.542 32.264 31.700 0.036 0.000 0.901 127 N N 1.897 120.632 118.700 0.058 0.000 2.457 127 N HA 0.340 5.081 4.740 0.001 0.000 0.250 127 N C -0.399 175.123 175.510 0.019 0.000 0.982 127 N CA -0.501 52.576 53.050 0.046 0.000 0.941 127 N CB 0.430 38.940 38.487 0.038 0.000 1.120 127 N HN 0.346 nan 8.380 nan 0.000 0.505 128 I N 2.077 122.654 120.570 0.012 0.000 2.304 128 I HA 0.154 4.324 4.170 0.001 0.000 0.291 128 I C 0.203 176.287 176.117 -0.055 0.000 1.018 128 I CA -0.410 60.882 61.300 -0.014 0.000 1.260 128 I CB 1.118 39.115 38.000 -0.005 0.000 1.390 128 I HN 0.343 nan 8.210 nan 0.000 0.475 129 T N 6.006 120.509 114.554 -0.085 0.000 2.832 129 T HA 0.328 4.679 4.350 0.001 0.000 0.296 129 T C 0.001 174.548 174.700 -0.255 0.000 0.968 129 T CA -0.329 61.679 62.100 -0.153 0.000 1.107 129 T CB 1.278 70.075 68.868 -0.119 0.000 0.916 129 T HN 0.193 nan 8.240 nan 0.000 0.517 130 V N 5.030 124.670 119.914 -0.456 0.000 2.357 130 V HA 0.348 4.468 4.120 0.001 0.000 0.284 130 V C 0.185 175.921 176.094 -0.596 0.000 1.018 130 V CA -0.812 61.115 62.300 -0.622 0.000 0.841 130 V CB 1.366 32.527 31.823 -1.104 0.000 0.991 130 V HN 0.727 nan 8.190 nan 0.000 0.437 131 K N 3.792 123.950 120.400 -0.403 0.000 2.234 131 K HA 0.612 4.932 4.320 0.001 0.000 0.277 131 K C -0.967 175.371 176.600 -0.437 0.000 1.038 131 K CA -0.495 55.554 56.287 -0.397 0.000 0.888 131 K CB 2.017 34.351 32.500 -0.277 0.000 1.091 131 K HN 0.455 nan 8.250 nan 0.000 0.467 132 V N 4.736 124.367 119.914 -0.471 0.000 2.394 132 V HA 0.289 4.409 4.120 0.001 0.000 0.282 132 V C -0.898 174.893 176.094 -0.506 0.000 1.031 132 V CA -0.779 61.296 62.300 -0.375 0.000 0.881 132 V CB 0.388 32.098 31.823 -0.189 0.000 0.982 132 V HN 0.559 nan 8.190 nan 0.000 0.451 133 Y N 2.217 122.271 120.300 -0.410 0.000 2.393 133 Y HA 0.563 5.114 4.550 0.001 0.000 0.341 133 Y C 0.351 176.108 175.900 -0.237 0.000 0.988 133 Y CA -0.815 57.091 58.100 -0.324 0.000 1.078 133 Y CB 1.811 40.010 38.460 -0.435 0.000 1.203 133 Y HN 0.567 nan 8.280 nan 0.000 0.453 134 E N 2.782 122.990 120.200 0.014 0.000 2.182 134 E HA 0.199 4.550 4.350 0.001 0.000 0.258 134 E C -1.264 175.376 176.600 0.068 0.000 0.879 134 E CA -0.529 55.890 56.400 0.031 0.000 0.754 134 E CB 0.893 30.631 29.700 0.062 0.000 1.162 134 E HN 0.628 nan 8.360 nan 0.000 0.419 135 D N 3.015 123.459 120.400 0.072 0.000 2.699 135 D HA -0.224 4.416 4.640 0.001 0.000 0.239 135 D C -0.031 176.315 176.300 0.076 0.000 1.136 135 D CA 0.982 55.023 54.000 0.069 0.000 0.668 135 D CB -1.136 39.700 40.800 0.061 0.000 1.060 135 D HN 0.749 nan 8.370 nan 0.000 0.429 136 N N -0.621 118.143 118.700 0.106 0.000 2.800 136 N HA -0.229 4.511 4.740 0.001 0.000 0.250 136 N C -1.110 174.526 175.510 0.209 0.000 1.078 136 N CA 1.623 54.752 53.050 0.131 0.000 0.804 136 N CB -0.418 38.105 38.487 0.059 0.000 1.135 136 N HN 0.630 nan 8.380 nan 0.000 0.565 137 E N 0.142 120.454 120.200 0.187 0.000 2.165 137 E HA 0.229 4.579 4.350 0.001 0.000 0.266 137 E C -0.566 176.019 176.600 -0.025 0.000 0.889 137 E CA -0.897 55.567 56.400 0.107 0.000 0.756 137 E CB 0.733 30.456 29.700 0.038 0.000 1.131 137 E HN 0.200 nan 8.360 nan 0.000 0.411 138 N N 3.752 122.336 118.700 -0.194 0.000 2.400 138 N HA -0.017 4.724 4.740 0.001 0.000 0.278 138 N C -0.031 175.290 175.510 -0.315 0.000 1.247 138 N CA 0.206 52.884 53.050 -0.620 0.000 0.970 138 N CB 0.286 38.413 38.487 -0.600 0.000 1.312 138 N HN 0.486 nan 8.380 nan 0.000 0.488 139 I N 2.904 123.312 120.570 -0.270 0.000 3.645 139 I HA 0.297 4.467 4.170 0.001 0.000 0.300 139 I C -0.019 176.026 176.117 -0.121 0.000 1.260 139 I CA 0.242 61.456 61.300 -0.142 0.000 1.365 139 I CB -0.000 37.951 38.000 -0.081 0.000 1.077 139 I HN 0.577 nan 8.210 nan 0.000 0.439 140 L N -1.643 119.481 121.223 -0.164 0.000 2.612 140 L HA 0.587 4.927 4.340 0.001 0.000 0.256 140 L C -1.367 175.432 176.870 -0.119 0.000 0.949 140 L CA 0.002 54.793 54.840 -0.081 0.000 0.867 140 L CB 1.924 43.985 42.059 0.003 0.000 1.417 140 L HN -0.248 nan 8.230 nan 0.000 0.414 141 S N 2.763 118.435 115.700 -0.046 0.000 2.548 141 S HA 0.913 5.383 4.470 0.001 0.000 0.276 141 S C -1.440 173.188 174.600 0.047 0.000 1.129 141 S CA -0.365 57.763 58.200 -0.119 0.000 0.931 141 S CB 1.362 64.471 63.200 -0.151 0.000 1.068 141 S HN 0.701 nan 8.310 nan 0.000 0.480 142 F N -0.521 119.383 119.950 -0.078 0.000 2.668 142 F HA 0.782 5.309 4.527 0.001 0.000 0.309 142 F C -1.383 174.396 175.800 -0.035 0.000 1.117 142 F CA -1.038 56.934 58.000 -0.047 0.000 0.951 142 F CB 0.846 39.823 39.000 -0.037 0.000 1.323 142 F HN 0.238 nan 8.300 nan 0.000 0.451 143 D N 2.116 122.629 120.400 0.190 0.000 2.198 143 D HA 0.671 5.311 4.640 0.001 0.000 0.247 143 D C -0.301 176.119 176.300 0.201 0.000 1.010 143 D CA -0.110 53.947 54.000 0.096 0.000 0.880 143 D CB 2.284 43.123 40.800 0.065 0.000 1.209 143 D HN 0.784 nan 8.370 nan 0.000 0.451 144 I N -2.214 118.434 120.570 0.130 0.000 2.957 144 I HA 0.773 4.944 4.170 0.001 0.000 0.310 144 I C 0.017 176.187 176.117 0.089 0.000 1.063 144 I CA -0.818 60.569 61.300 0.145 0.000 1.033 144 I CB 2.302 40.390 38.000 0.146 0.000 1.230 144 I HN 0.319 nan 8.210 nan 0.000 0.447 145 T N -0.831 113.776 114.554 0.087 0.000 2.831 145 T HA 0.777 5.127 4.350 0.001 0.000 0.287 145 T C -0.477 174.213 174.700 -0.017 0.000 1.070 145 T CA -0.684 61.459 62.100 0.071 0.000 1.010 145 T CB 1.908 70.884 68.868 0.180 0.000 1.264 145 T HN 0.988 nan 8.240 nan 0.000 0.532 146 T N -0.123 114.367 114.554 -0.107 0.000 2.840 146 T HA 0.416 4.766 4.350 0.001 0.000 0.317 146 T C -0.585 173.723 174.700 -0.653 0.000 1.401 146 T CA -0.463 61.469 62.100 -0.281 0.000 1.028 146 T CB 1.340 70.053 68.868 -0.259 0.000 1.317 146 T HN 0.838 nan 8.240 nan 0.000 0.495 147 N N 1.314 119.579 118.700 -0.725 0.000 2.236 147 N HA 0.176 4.916 4.740 0.001 0.000 0.196 147 N C -0.278 174.923 175.510 -0.515 0.000 1.114 147 N CA -0.302 52.108 53.050 -1.066 0.000 0.859 147 N CB 0.206 38.302 38.487 -0.651 0.000 0.982 147 N HN 0.459 nan 8.380 nan 0.000 0.493 148 K N 0.609 120.797 120.400 -0.354 0.000 2.182 148 K HA 0.338 4.659 4.320 0.001 0.000 0.262 148 K C 0.512 177.013 176.600 -0.166 0.000 0.957 148 K CA -0.652 55.504 56.287 -0.219 0.000 0.842 148 K CB 2.417 34.811 32.500 -0.175 0.000 1.099 148 K HN -0.158 nan 8.250 nan 0.000 0.438 149 K N 0.868 121.199 120.400 -0.115 0.000 2.025 149 K HA -0.067 4.253 4.320 0.001 0.000 0.207 149 K C 0.332 176.897 176.600 -0.057 0.000 1.049 149 K CA 1.146 57.391 56.287 -0.071 0.000 0.933 149 K CB 0.245 32.718 32.500 -0.045 0.000 0.714 149 K HN 0.386 nan 8.250 nan 0.000 0.438 150 Q N 1.115 120.882 119.800 -0.055 0.000 2.368 150 Q HA 0.269 4.609 4.340 0.001 0.000 0.263 150 Q C -1.282 174.680 176.000 -0.063 0.000 1.009 150 Q CA -0.215 55.565 55.803 -0.039 0.000 0.818 150 Q CB 1.919 30.649 28.738 -0.014 0.000 1.239 150 Q HN -0.044 nan 8.270 nan 0.000 0.464 151 V N 2.720 122.590 119.914 -0.073 0.000 2.715 151 V HA 0.563 4.683 4.120 0.001 0.000 0.310 151 V C -0.084 175.954 176.094 -0.095 0.000 1.054 151 V CA -0.470 61.764 62.300 -0.108 0.000 0.928 151 V CB 2.161 33.895 31.823 -0.149 0.000 1.007 151 V HN 0.923 nan 8.190 nan 0.000 0.437 152 T N 2.813 117.299 114.554 -0.114 0.000 2.918 152 T HA 0.207 4.558 4.350 0.001 0.000 0.302 152 T C 1.107 175.733 174.700 -0.124 0.000 1.045 152 T CA 0.066 62.109 62.100 -0.096 0.000 1.114 152 T CB 1.281 70.092 68.868 -0.095 0.000 0.965 152 T HN 0.517 nan 8.240 nan 0.000 0.540 153 V N 2.380 122.230 119.914 -0.107 0.000 2.490 153 V HA -0.182 3.938 4.120 0.001 0.000 0.250 153 V C 2.979 179.003 176.094 -0.116 0.000 1.061 153 V CA 2.154 64.333 62.300 -0.202 0.000 1.064 153 V CB -1.087 30.588 31.823 -0.247 0.000 0.670 153 V HN 1.060 nan 8.190 nan 0.000 0.461 154 Q N 0.504 120.219 119.800 -0.141 0.000 2.061 154 Q HA -0.313 4.028 4.340 0.001 0.000 0.204 154 Q C 2.298 178.125 176.000 -0.288 0.000 0.984 154 Q CA 2.461 58.004 55.803 -0.434 0.000 0.846 154 Q CB -0.256 28.035 28.738 -0.745 0.000 0.902 154 Q HN 0.783 nan 8.270 nan 0.000 0.421 155 E N -0.027 120.006 120.200 -0.278 0.000 2.110 155 E HA -0.201 4.150 4.350 0.001 0.000 0.193 155 E C 2.043 178.415 176.600 -0.380 0.000 0.988 155 E CA 1.210 57.298 56.400 -0.520 0.000 0.804 155 E CB -0.130 29.080 29.700 -0.817 0.000 0.745 155 E HN 0.503 nan 8.360 nan 0.000 0.458 156 L N 0.676 121.801 121.223 -0.162 0.000 2.072 156 L HA -0.139 4.202 4.340 0.001 0.000 0.205 156 L C 2.484 179.469 176.870 0.192 0.000 1.079 156 L CA 1.154 56.008 54.840 0.024 0.000 0.752 156 L CB -0.489 41.660 42.059 0.149 0.000 0.906 156 L HN 0.219 nan 8.230 nan 0.000 0.436 157 D N -0.041 120.540 120.400 0.303 0.000 2.084 157 D HA -0.177 4.463 4.640 0.001 0.000 0.194 157 D C 2.275 178.783 176.300 0.346 0.000 0.990 157 D CA 1.358 55.645 54.000 0.478 0.000 0.826 157 D CB -0.110 41.112 40.800 0.703 0.000 0.971 157 D HN 0.271 nan 8.370 nan 0.000 0.453 158 C N 0.577 120.018 119.300 0.235 0.000 2.393 158 C HA -0.129 4.332 4.460 0.001 0.000 0.276 158 C C 2.577 177.681 174.990 0.191 0.000 1.215 158 C CA 0.924 60.034 59.018 0.153 0.000 1.743 158 C CB -0.776 26.554 27.740 -0.684 0.000 2.044 158 C HN 0.419 nan 8.230 nan 0.000 0.464 159 K N -0.201 120.244 120.400 0.075 0.000 2.147 159 K HA -0.123 4.197 4.320 0.001 0.000 0.205 159 K C 1.957 178.716 176.600 0.265 0.000 1.049 159 K CA 1.723 58.131 56.287 0.203 0.000 0.936 159 K CB -0.353 32.204 32.500 0.095 0.000 0.722 159 K HN 0.527 nan 8.250 nan 0.000 0.446 160 T N 0.834 115.540 114.554 0.254 0.000 2.770 160 T HA -0.058 4.292 4.350 0.001 0.000 0.263 160 T C 1.775 176.626 174.700 0.252 0.000 1.039 160 T CA 0.920 63.201 62.100 0.301 0.000 1.142 160 T CB -0.043 68.942 68.868 0.195 0.000 0.868 160 T HN 0.214 nan 8.240 nan 0.000 0.435 161 R N 1.039 121.663 120.500 0.206 0.000 2.115 161 R HA -0.014 4.326 4.340 0.001 0.000 0.230 161 R C 2.508 178.935 176.300 0.211 0.000 1.111 161 R CA 1.058 57.228 56.100 0.116 0.000 0.976 161 R CB -0.227 30.017 30.300 -0.092 0.000 0.870 161 R HN 0.350 nan 8.270 nan 0.000 0.445 162 K N 0.896 121.508 120.400 0.354 0.000 2.063 162 K HA -0.132 4.188 4.320 0.001 0.000 0.208 162 K C 1.967 178.644 176.600 0.130 0.000 1.048 162 K CA 1.220 57.700 56.287 0.321 0.000 0.928 162 K CB 0.065 32.824 32.500 0.432 0.000 0.713 162 K HN -0.007 nan 8.250 nan 0.000 0.442 163 I N 1.444 122.045 120.570 0.051 0.000 2.315 163 I HA -0.218 3.953 4.170 0.001 0.000 0.248 163 I C 2.137 178.135 176.117 -0.197 0.000 1.117 163 I CA 1.214 62.410 61.300 -0.172 0.000 1.404 163 I CB -0.912 36.785 38.000 -0.506 0.000 1.071 163 I HN 0.266 nan 8.210 nan 0.000 0.419 164 L N -0.306 120.864 121.223 -0.089 0.000 2.141 164 L HA -0.157 4.183 4.340 0.001 0.000 0.209 164 L C 2.566 179.396 176.870 -0.067 0.000 1.094 164 L CA 0.671 55.463 54.840 -0.080 0.000 0.763 164 L CB -0.495 41.522 42.059 -0.071 0.000 0.908 164 L HN 0.038 nan 8.230 nan 0.000 0.437 165 V N -1.180 118.721 119.914 -0.022 0.000 2.346 165 V HA -0.193 3.927 4.120 0.001 0.000 0.244 165 V C 2.479 178.585 176.094 0.020 0.000 1.037 165 V CA 1.840 64.154 62.300 0.024 0.000 1.029 165 V CB -0.023 31.877 31.823 0.127 0.000 0.663 165 V HN 0.353 nan 8.190 nan 0.000 0.454 166 S N -0.392 115.309 115.700 0.002 0.000 2.402 166 S HA -0.102 4.369 4.470 0.001 0.000 0.229 166 S C 2.013 176.588 174.600 -0.042 0.000 1.021 166 S CA 1.274 59.464 58.200 -0.017 0.000 0.974 166 S CB -0.149 63.034 63.200 -0.029 0.000 0.800 166 S HN 0.545 nan 8.310 nan 0.000 0.484 167 R N 0.155 120.609 120.500 -0.076 0.000 2.221 167 R HA 0.235 4.576 4.340 0.001 0.000 0.195 167 R C 0.761 177.042 176.300 -0.033 0.000 0.956 167 R CA 0.417 56.470 56.100 -0.080 0.000 1.064 167 R CB 0.188 30.392 30.300 -0.160 0.000 1.049 167 R HN 0.060 nan 8.270 nan 0.000 0.534 168 K N 0.427 120.821 120.400 -0.010 0.000 2.438 168 K HA 0.202 4.523 4.320 0.001 0.000 0.205 168 K C -0.402 176.265 176.600 0.113 0.000 1.033 168 K CA -0.126 56.202 56.287 0.070 0.000 1.089 168 K CB 0.430 32.988 32.500 0.097 0.000 0.857 168 K HN 0.103 nan 8.250 nan 0.000 0.522 169 N N 1.343 120.074 118.700 0.050 0.000 2.710 169 N HA -0.221 4.519 4.740 0.001 0.000 0.249 169 N C 0.867 176.420 175.510 0.071 0.000 1.059 169 N CA 0.379 53.459 53.050 0.050 0.000 0.720 169 N CB -1.018 37.482 38.487 0.022 0.000 0.983 169 N HN 0.121 nan 8.380 nan 0.000 0.544 170 L N -0.529 120.707 121.223 0.022 0.000 2.034 170 L HA -0.157 4.184 4.340 0.001 0.000 0.217 170 L C 0.008 176.738 176.870 -0.234 0.000 1.077 170 L CA 1.931 56.692 54.840 -0.131 0.000 0.769 170 L CB -0.125 41.647 42.059 -0.479 0.000 0.890 170 L HN 0.277 nan 8.230 nan 0.000 0.435 171 Y N -0.419 119.931 120.300 0.083 0.000 2.376 171 Y HA 0.605 5.156 4.550 0.001 0.000 0.340 171 Y C 0.243 176.175 175.900 0.052 0.000 0.965 171 Y CA -1.415 56.709 58.100 0.039 0.000 1.078 171 Y CB 1.230 39.691 38.460 0.001 0.000 1.193 171 Y HN 0.103 nan 8.280 nan 0.000 0.452 172 E N 1.095 121.421 120.200 0.209 0.000 2.303 172 E HA 0.266 4.617 4.350 0.001 0.000 0.254 172 E C 0.065 176.774 176.600 0.182 0.000 0.979 172 E CA -0.773 55.730 56.400 0.172 0.000 0.843 172 E CB 1.356 31.134 29.700 0.131 0.000 1.245 172 E HN 0.563 nan 8.360 nan 0.000 0.413 173 F N 1.297 121.285 119.950 0.064 0.000 2.134 173 F HA -0.162 4.365 4.527 0.001 0.000 0.299 173 F C 1.488 177.325 175.800 0.062 0.000 1.097 173 F CA 1.694 59.727 58.000 0.054 0.000 1.264 173 F CB 0.169 39.192 39.000 0.040 0.000 1.001 173 F HN 0.337 nan 8.300 nan 0.000 0.479 174 N N -0.235 118.539 118.700 0.124 0.000 2.244 174 N HA -0.067 4.674 4.740 0.001 0.000 0.189 174 N C 0.791 176.321 175.510 0.035 0.000 1.047 174 N CA 1.023 54.092 53.050 0.031 0.000 0.870 174 N CB -0.346 38.220 38.487 0.131 0.000 1.041 174 N HN 0.338 nan 8.380 nan 0.000 0.448 175 N N -0.855 117.897 118.700 0.086 0.000 3.643 175 N HA 0.128 4.869 4.740 0.001 0.000 0.336 175 N C -1.457 174.127 175.510 0.123 0.000 1.559 175 N CA -0.229 52.894 53.050 0.122 0.000 0.644 175 N CB 1.386 39.938 38.487 0.109 0.000 2.909 175 N HN 0.047 nan 8.380 nan 0.000 0.592 176 S N -0.044 115.723 115.700 0.112 0.000 2.540 176 S HA 0.496 4.966 4.470 0.001 0.000 0.275 176 S C -2.331 172.264 174.600 -0.008 0.000 1.123 176 S CA -1.386 56.871 58.200 0.096 0.000 0.907 176 S CB 1.642 64.949 63.200 0.179 0.000 1.081 176 S HN 0.286 nan 8.310 nan 0.000 0.476 177 P HA 0.031 nan 4.420 nan 0.000 0.225 177 P C -0.659 176.341 177.300 -0.499 0.000 1.148 177 P CA 1.060 63.933 63.100 -0.379 0.000 0.779 177 P CB -0.232 31.131 31.700 -0.562 0.000 0.780 178 Y N -0.866 119.440 120.300 0.009 0.000 2.360 178 Y HA 0.294 4.845 4.550 0.001 0.000 0.337 178 Y C 1.777 177.698 175.900 0.036 0.000 1.039 178 Y CA -0.838 57.268 58.100 0.011 0.000 1.109 178 Y CB 1.059 39.510 38.460 -0.015 0.000 1.201 178 Y HN -0.271 nan 8.280 nan 0.000 0.458 179 E N 1.411 121.721 120.200 0.183 0.000 2.028 179 E HA -0.044 4.307 4.350 0.001 0.000 0.190 179 E C 0.312 177.000 176.600 0.147 0.000 0.984 179 E CA 1.378 57.859 56.400 0.135 0.000 0.800 179 E CB 0.129 29.890 29.700 0.101 0.000 0.758 179 E HN 0.706 nan 8.360 nan 0.000 0.448 180 T N -2.943 111.701 114.554 0.150 0.000 2.916 180 T HA 0.800 5.150 4.350 0.001 0.000 0.292 180 T C -0.040 174.734 174.700 0.124 0.000 1.064 180 T CA -0.529 61.657 62.100 0.143 0.000 1.011 180 T CB 1.945 70.890 68.868 0.127 0.000 1.152 180 T HN 0.203 nan 8.240 nan 0.000 0.510 181 G N 1.061 109.948 108.800 0.145 0.000 2.717 181 G HA2 0.565 4.526 3.960 0.001 0.000 0.300 181 G HA3 0.565 4.526 3.960 0.001 0.000 0.300 181 G C -1.712 173.310 174.900 0.203 0.000 1.424 181 G CA -0.940 44.198 45.100 0.064 0.000 1.033 181 G HN 1.165 nan 8.290 nan 0.000 0.577 182 Y N 0.462 120.791 120.300 0.048 0.000 2.562 182 Y HA 0.831 5.381 4.550 0.001 0.000 0.345 182 Y C -1.124 174.832 175.900 0.093 0.000 1.045 182 Y CA -1.881 56.298 58.100 0.131 0.000 1.028 182 Y CB 1.956 40.452 38.460 0.060 0.000 1.297 182 Y HN 0.608 nan 8.280 nan 0.000 0.463 183 I N 3.482 124.220 120.570 0.280 0.000 2.378 183 I HA 0.465 4.636 4.170 0.001 0.000 0.291 183 I C -1.139 174.964 176.117 -0.023 0.000 0.992 183 I CA -0.825 60.472 61.300 -0.005 0.000 1.154 183 I CB 1.129 39.115 38.000 -0.024 0.000 1.315 183 I HN 0.828 nan 8.210 nan 0.000 0.448 184 K N 7.134 127.413 120.400 -0.202 0.000 2.244 184 K HA 0.491 4.811 4.320 0.001 0.000 0.260 184 K C -1.875 174.371 176.600 -0.591 0.000 0.951 184 K CA -0.503 55.679 56.287 -0.176 0.000 0.826 184 K CB 1.152 33.697 32.500 0.076 0.000 1.108 184 K HN 0.457 nan 8.250 nan 0.000 0.433 185 F N 4.390 124.038 119.950 -0.502 0.000 2.458 185 F HA 0.467 4.994 4.527 0.001 0.000 0.336 185 F C -0.327 175.172 175.800 -0.501 0.000 1.114 185 F CA -0.912 56.731 58.000 -0.594 0.000 0.987 185 F CB 1.274 39.674 39.000 -1.001 0.000 1.130 185 F HN 0.262 nan 8.300 nan 0.000 0.458 186 I N 2.109 122.623 120.570 -0.094 0.000 2.447 186 I HA 0.306 4.477 4.170 0.001 0.000 0.287 186 I C -0.313 175.818 176.117 0.022 0.000 1.023 186 I CA -0.534 60.745 61.300 -0.035 0.000 1.083 186 I CB 1.643 39.626 38.000 -0.027 0.000 1.245 186 I HN 0.555 nan 8.210 nan 0.000 0.434 187 E N 2.534 122.771 120.200 0.062 0.000 2.312 187 E HA 0.224 4.574 4.350 0.001 0.000 0.259 187 E C 0.882 177.510 176.600 0.048 0.000 1.122 187 E CA -0.065 56.379 56.400 0.073 0.000 0.922 187 E CB 1.032 30.798 29.700 0.110 0.000 1.109 187 E HN 0.728 nan 8.360 nan 0.000 0.442 188 S N 0.206 115.930 115.700 0.040 0.000 2.407 188 S HA -0.249 4.222 4.470 0.001 0.000 0.235 188 S C 1.863 176.479 174.600 0.027 0.000 1.036 188 S CA 1.762 59.979 58.200 0.028 0.000 1.013 188 S CB -0.505 62.709 63.200 0.024 0.000 0.820 188 S HN 0.528 nan 8.310 nan 0.000 0.476 189 S N 0.508 116.228 115.700 0.034 0.000 2.555 189 S HA 0.370 4.841 4.470 0.001 0.000 0.230 189 S C 1.734 176.353 174.600 0.032 0.000 0.978 189 S CA 0.771 58.990 58.200 0.032 0.000 0.934 189 S CB -0.734 62.487 63.200 0.036 0.000 0.766 189 S HN 1.579 nan 8.310 nan 0.000 0.533 190 G N 0.673 109.494 108.800 0.035 0.000 2.234 190 G HA2 -0.206 3.754 3.960 0.001 0.000 0.235 190 G HA3 -0.206 3.754 3.960 0.001 0.000 0.235 190 G C -0.380 174.547 174.900 0.046 0.000 0.997 190 G CA -0.032 45.087 45.100 0.031 0.000 0.623 190 G HN 0.544 nan 8.290 nan 0.000 0.514 191 D N 1.609 122.048 120.400 0.064 0.000 2.455 191 D HA 0.501 5.142 4.640 0.001 0.000 0.241 191 D C 0.821 177.196 176.300 0.125 0.000 1.138 191 D CA 1.341 55.399 54.000 0.097 0.000 0.877 191 D CB 1.310 42.176 40.800 0.110 0.000 1.187 191 D HN 0.760 nan 8.370 nan 0.000 0.451 192 S N 0.746 116.534 115.700 0.146 0.000 2.661 192 S HA 0.872 5.343 4.470 0.001 0.000 0.285 192 S C -0.833 173.922 174.600 0.257 0.000 1.138 192 S CA -0.979 57.287 58.200 0.110 0.000 0.855 192 S CB 1.591 64.812 63.200 0.036 0.000 1.136 192 S HN 0.396 nan 8.310 nan 0.000 0.484 193 F N -2.222 117.800 119.950 0.120 0.000 2.713 193 F HA 0.901 5.428 4.527 0.001 0.000 0.311 193 F C -1.601 174.278 175.800 0.130 0.000 1.141 193 F CA -1.297 56.725 58.000 0.036 0.000 0.939 193 F CB 0.819 39.769 39.000 -0.083 0.000 1.325 193 F HN 0.931 nan 8.300 nan 0.000 0.453 194 W N 0.200 121.573 121.300 0.120 0.000 3.062 194 W HA 0.731 5.391 4.660 0.001 0.000 0.336 194 W C -2.704 173.931 176.519 0.194 0.000 1.224 194 W CA -1.342 56.031 57.345 0.047 0.000 1.159 194 W CB 0.856 30.348 29.460 0.053 0.000 1.454 194 W HN 0.602 nan 8.180 nan 0.000 0.569 195 Y N 1.181 121.821 120.300 0.567 0.000 2.446 195 Y HA 0.225 4.775 4.550 0.001 0.000 0.345 195 Y C 0.133 176.362 175.900 0.548 0.000 0.984 195 Y CA -1.705 56.615 58.100 0.366 0.000 1.058 195 Y CB 1.142 39.798 38.460 0.327 0.000 1.220 195 Y HN 0.265 nan 8.280 nan 0.000 0.455 196 D N 2.709 123.481 120.400 0.619 0.000 2.343 196 D HA 0.150 4.790 4.640 0.001 0.000 0.255 196 D C 0.381 176.982 176.300 0.502 0.000 1.187 196 D CA 0.127 54.468 54.000 0.567 0.000 0.875 196 D CB 0.977 42.055 40.800 0.464 0.000 1.136 196 D HN 0.628 nan 8.370 nan 0.000 0.469 197 M N 2.531 122.395 119.600 0.441 0.000 2.556 197 M HA 0.071 4.551 4.480 0.001 0.000 0.245 197 M C 0.221 176.730 176.300 0.349 0.000 1.128 197 M CA 0.286 55.833 55.300 0.410 0.000 1.069 197 M CB 0.261 33.022 32.600 0.267 0.000 1.469 197 M HN 0.203 nan 8.290 nan 0.000 0.494 198 M N 1.581 121.353 119.600 0.288 0.000 2.367 198 M HA 0.423 4.903 4.480 0.001 0.000 0.339 198 M C -2.283 174.079 176.300 0.103 0.000 1.177 198 M CA -2.894 52.505 55.300 0.165 0.000 1.068 198 M CB 0.440 33.141 32.600 0.168 0.000 1.602 198 M HN -0.205 nan 8.290 nan 0.000 0.457 199 P HA 0.273 nan 4.420 nan 0.000 0.274 199 P C -0.880 176.462 177.300 0.069 0.000 1.237 199 P CA -0.442 62.591 63.100 -0.112 0.000 0.793 199 P CB 0.385 31.638 31.700 -0.744 0.000 0.977 200 A N 3.513 126.436 122.820 0.173 0.000 2.425 200 A HA 0.387 4.707 4.320 0.001 0.000 0.242 200 A C -1.850 175.886 177.584 0.253 0.000 1.077 200 A CA -1.052 51.095 52.037 0.184 0.000 0.781 200 A CB -1.465 17.628 19.000 0.154 0.000 1.020 200 A HN 0.467 nan 8.150 nan 0.000 0.494 201 P HA 0.431 nan 4.420 nan 0.000 0.270 201 P C 0.462 177.889 177.300 0.213 0.000 1.223 201 P CA 1.198 64.431 63.100 0.222 0.000 0.785 201 P CB 0.606 32.389 31.700 0.139 0.000 0.923 202 G N -0.110 108.782 108.800 0.153 0.000 2.384 202 G HA2 0.170 4.130 3.960 0.001 0.000 0.668 202 G HA3 0.170 4.130 3.960 0.001 0.000 0.668 202 G C 0.167 175.036 174.900 -0.051 0.000 1.280 202 G CA -0.118 45.024 45.100 0.070 0.000 0.992 202 G HN 0.516 nan 8.290 nan 0.000 0.512 203 A N -0.906 121.863 122.820 -0.086 0.000 2.348 203 A HA 0.684 5.004 4.320 0.001 0.000 0.224 203 A C 0.884 178.410 177.584 -0.095 0.000 1.227 203 A CA 1.127 53.029 52.037 -0.225 0.000 0.885 203 A CB -0.007 18.905 19.000 -0.146 0.000 0.933 203 A HN 1.544 nan 8.150 nan 0.000 0.506 204 I N -0.890 119.743 120.570 0.105 0.000 2.404 204 I HA 0.590 4.760 4.170 0.001 0.000 0.293 204 I C -1.484 174.875 176.117 0.403 0.000 0.992 204 I CA -1.208 60.215 61.300 0.204 0.000 1.149 204 I CB 1.576 39.636 38.000 0.100 0.000 1.315 204 I HN 0.132 nan 8.210 nan 0.000 0.446 205 F N 7.617 127.708 119.950 0.236 0.000 2.403 205 F HA 0.405 4.933 4.527 0.001 0.000 0.355 205 F C -0.558 175.261 175.800 0.032 0.000 1.119 205 F CA -0.691 57.378 58.000 0.116 0.000 1.007 205 F CB 0.792 39.800 39.000 0.013 0.000 1.194 205 F HN 0.368 nan 8.300 nan 0.000 0.443 206 D N 5.429 125.453 120.400 -0.627 0.000 2.411 206 D HA 0.139 4.779 4.640 0.001 0.000 0.225 206 D C 0.793 176.598 176.300 -0.826 0.000 1.156 206 D CA 0.220 53.907 54.000 -0.521 0.000 0.874 206 D CB 1.212 41.829 40.800 -0.305 0.000 1.034 206 D HN 0.767 nan 8.370 nan 0.000 0.502 207 Q N 1.323 120.748 119.800 -0.625 0.000 2.050 207 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 207 Q C 2.021 177.748 176.000 -0.455 0.000 0.980 207 Q CA 1.793 57.340 55.803 -0.425 0.000 0.840 207 Q CB -0.001 28.688 28.738 -0.082 0.000 0.898 207 Q HN 0.596 nan 8.270 nan 0.000 0.424 208 S N 0.613 115.903 115.700 -0.684 0.000 2.419 208 S HA -0.210 4.261 4.470 0.001 0.000 0.235 208 S C 1.837 176.219 174.600 -0.364 0.000 1.019 208 S CA 1.430 59.071 58.200 -0.932 0.000 0.982 208 S CB -0.132 62.597 63.200 -0.785 0.000 0.789 208 S HN 0.260 nan 8.310 nan 0.000 0.490 209 K N -0.415 119.785 120.400 -0.335 0.000 2.137 209 K HA -0.024 4.296 4.320 0.001 0.000 0.202 209 K C 2.102 178.519 176.600 -0.304 0.000 1.052 209 K CA 0.751 56.870 56.287 -0.280 0.000 0.961 209 K CB -0.346 32.012 32.500 -0.237 0.000 0.741 209 K HN 0.438 nan 8.250 nan 0.000 0.452 210 Y N 1.504 121.564 120.300 -0.401 0.000 2.163 210 Y HA -0.112 4.439 4.550 0.001 0.000 0.288 210 Y C 1.591 177.320 175.900 -0.285 0.000 1.136 210 Y CA 1.471 59.398 58.100 -0.289 0.000 1.147 210 Y CB -0.061 38.287 38.460 -0.186 0.000 0.987 210 Y HN -0.020 nan 8.280 nan 0.000 0.509 211 L N 0.029 121.171 121.223 -0.135 0.000 2.549 211 L HA -0.211 4.130 4.340 0.001 0.000 0.229 211 L C 2.227 178.791 176.870 -0.510 0.000 1.158 211 L CA 0.613 55.380 54.840 -0.122 0.000 0.842 211 L CB -0.454 41.810 42.059 0.342 0.000 0.952 211 L HN 0.405 nan 8.230 nan 0.000 0.452 212 M N 0.073 119.155 119.600 -0.863 0.000 2.358 212 M HA -0.188 4.293 4.480 0.001 0.000 0.264 212 M C 2.222 178.067 176.300 -0.758 0.000 1.064 212 M CA 1.483 56.044 55.300 -1.232 0.000 1.093 212 M CB -0.265 31.833 32.600 -0.836 0.000 1.401 212 M HN 0.415 nan 8.290 nan 0.000 0.440 213 L N -2.314 118.458 121.223 -0.752 0.000 2.349 213 L HA -0.175 4.165 4.340 0.001 0.000 0.220 213 L C 1.194 177.715 176.870 -0.583 0.000 1.130 213 L CA 1.374 55.768 54.840 -0.743 0.000 0.791 213 L CB -0.909 40.509 42.059 -1.069 0.000 0.918 213 L HN 0.164 nan 8.230 nan 0.000 0.444 214 Y N 1.421 121.535 120.300 -0.310 0.000 2.457 214 Y HA 0.094 4.644 4.550 0.001 0.000 0.263 214 Y C 1.923 177.805 175.900 -0.030 0.000 1.164 214 Y CA -0.410 57.614 58.100 -0.127 0.000 1.274 214 Y CB -0.706 37.752 38.460 -0.004 0.000 1.097 214 Y HN 0.500 nan 8.280 nan 0.000 0.523 215 N N -0.029 118.693 118.700 0.036 0.000 2.521 215 N HA -0.118 4.622 4.740 0.001 0.000 0.188 215 N C 0.545 176.163 175.510 0.180 0.000 1.146 215 N CA 1.084 54.210 53.050 0.128 0.000 0.893 215 N CB -0.427 38.089 38.487 0.049 0.000 0.975 215 N HN 0.376 nan 8.380 nan 0.000 0.451 216 D N -0.923 119.546 120.400 0.114 0.000 2.349 216 D HA -0.037 4.603 4.640 0.001 0.000 0.215 216 D C 0.163 176.555 176.300 0.153 0.000 1.016 216 D CA -0.264 53.800 54.000 0.106 0.000 0.870 216 D CB -0.812 39.994 40.800 0.009 0.000 0.917 216 D HN 0.150 nan 8.370 nan 0.000 0.524 217 N N -0.277 118.544 118.700 0.202 0.000 2.708 217 N HA -0.263 4.478 4.740 0.001 0.000 0.249 217 N C -0.698 174.873 175.510 0.101 0.000 1.097 217 N CA 0.806 53.977 53.050 0.201 0.000 0.710 217 N CB -1.098 37.595 38.487 0.343 0.000 1.032 217 N HN 0.274 nan 8.380 nan 0.000 0.551 218 K N 0.541 120.969 120.400 0.047 0.000 2.484 218 K HA 0.180 4.500 4.320 0.001 0.000 0.280 218 K C 0.009 176.598 176.600 -0.019 0.000 1.013 218 K CA 0.687 56.957 56.287 -0.029 0.000 1.029 218 K CB 0.379 32.797 32.500 -0.137 0.000 0.902 218 K HN 0.300 nan 8.250 nan 0.000 0.481 219 T N 0.630 115.174 114.554 -0.016 0.000 2.916 219 T HA 0.726 5.077 4.350 0.001 0.000 0.292 219 T C -0.414 174.287 174.700 0.001 0.000 1.055 219 T CA -0.466 61.627 62.100 -0.012 0.000 1.009 219 T CB 1.316 70.186 68.868 0.003 0.000 1.118 219 T HN 0.525 nan 8.240 nan 0.000 0.497 220 V N -1.648 118.267 119.914 0.003 0.000 3.182 220 V HA 0.860 4.980 4.120 0.001 0.000 0.308 220 V C 0.008 176.107 176.094 0.008 0.000 1.240 220 V CA -1.030 61.286 62.300 0.027 0.000 1.063 220 V CB 1.318 33.180 31.823 0.065 0.000 1.076 220 V HN 1.167 nan 8.190 nan 0.000 0.446 221 S N 0.748 116.458 115.700 0.017 0.000 2.505 221 S HA 0.257 4.727 4.470 0.001 0.000 0.276 221 S C 1.345 175.944 174.600 -0.001 0.000 1.274 221 S CA 0.152 58.354 58.200 0.004 0.000 1.053 221 S CB 0.813 64.020 63.200 0.011 0.000 0.919 221 S HN 1.765 nan 8.310 nan 0.000 0.490 222 S N 3.408 119.095 115.700 -0.022 0.000 2.474 222 S HA -0.071 4.399 4.470 0.001 0.000 0.235 222 S C 1.349 175.943 174.600 -0.010 0.000 0.997 222 S CA 0.781 58.965 58.200 -0.028 0.000 0.949 222 S CB -0.436 62.724 63.200 -0.068 0.000 0.766 222 S HN 0.862 nan 8.310 nan 0.000 0.517 223 S N 0.175 115.873 115.700 -0.003 0.000 2.557 223 S HA 0.694 5.165 4.470 0.001 0.000 0.223 223 S C 0.618 175.224 174.600 0.010 0.000 0.969 223 S CA -0.095 58.109 58.200 0.007 0.000 0.927 223 S CB 0.475 63.681 63.200 0.010 0.000 0.806 223 S HN 0.715 nan 8.310 nan 0.000 0.489 224 A N 0.797 123.625 122.820 0.013 0.000 3.045 224 A HA 0.719 5.040 4.320 0.001 0.000 0.244 224 A C -0.559 177.041 177.584 0.027 0.000 0.917 224 A CA -0.369 51.679 52.037 0.018 0.000 1.075 224 A CB 0.035 19.047 19.000 0.020 0.000 1.202 224 A HN 0.435 nan 8.150 nan 0.000 0.486 225 I N 0.002 120.587 120.570 0.026 0.000 2.656 225 I HA 0.774 4.945 4.170 0.001 0.000 0.292 225 I C -0.519 175.609 176.117 0.019 0.000 1.144 225 I CA -0.437 60.888 61.300 0.041 0.000 1.038 225 I CB 2.016 40.059 38.000 0.071 0.000 1.244 225 I HN 0.354 nan 8.210 nan 0.000 0.420 226 A N 7.557 130.380 122.820 0.005 0.000 2.374 226 A HA 0.912 5.232 4.320 0.001 0.000 0.317 226 A C -1.170 176.359 177.584 -0.092 0.000 1.094 226 A CA -0.525 51.486 52.037 -0.042 0.000 0.765 226 A CB 0.977 19.953 19.000 -0.040 0.000 1.268 226 A HN 0.611 nan 8.150 nan 0.000 0.438 227 I N 0.964 121.434 120.570 -0.166 0.000 2.545 227 I HA 0.417 4.588 4.170 0.001 0.000 0.292 227 I C -0.537 175.408 176.117 -0.287 0.000 1.040 227 I CA -0.240 60.871 61.300 -0.316 0.000 1.068 227 I CB 2.326 40.116 38.000 -0.350 0.000 1.251 227 I HN 0.710 nan 8.210 nan 0.000 0.424 228 E N 4.842 124.864 120.200 -0.297 0.000 2.256 228 E HA 0.519 4.869 4.350 0.001 0.000 0.268 228 E C -1.478 174.960 176.600 -0.270 0.000 0.877 228 E CA -0.713 55.569 56.400 -0.197 0.000 0.757 228 E CB 3.297 32.990 29.700 -0.012 0.000 1.183 228 E HN 0.194 nan 8.360 nan 0.000 0.418 229 V N 3.179 122.894 119.914 -0.331 0.000 2.384 229 V HA 0.278 4.399 4.120 0.001 0.000 0.287 229 V C -0.997 174.796 176.094 -0.501 0.000 1.020 229 V CA -0.722 61.369 62.300 -0.348 0.000 0.850 229 V CB 1.043 32.703 31.823 -0.272 0.000 0.987 229 V HN 0.654 nan 8.190 nan 0.000 0.436 230 H N 5.027 123.725 119.070 -0.622 0.000 2.587 230 H HA 0.725 5.282 4.556 0.001 0.000 0.325 230 H C -0.627 174.384 175.328 -0.527 0.000 1.012 230 H CA -0.295 55.358 56.048 -0.658 0.000 1.213 230 H CB 1.196 30.241 29.762 -1.195 0.000 1.431 230 H HN 0.505 nan 8.280 nan 0.000 0.492 231 L N 1.945 123.020 121.223 -0.247 0.000 2.323 231 L HA 0.661 5.002 4.340 0.001 0.000 0.265 231 L C -0.056 176.799 176.870 -0.024 0.000 1.012 231 L CA -1.080 53.630 54.840 -0.217 0.000 0.820 231 L CB 2.227 43.923 42.059 -0.604 0.000 1.334 231 L HN 0.571 nan 8.230 nan 0.000 0.427 232 T N -1.976 112.633 114.554 0.091 0.000 2.824 232 T HA 0.492 4.843 4.350 0.001 0.000 0.282 232 T C -0.502 174.339 174.700 0.234 0.000 0.993 232 T CA -1.059 61.123 62.100 0.136 0.000 0.967 232 T CB 1.516 70.445 68.868 0.101 0.000 0.960 232 T HN 0.435 nan 8.240 nan 0.000 0.441 233 K N 2.352 122.867 120.400 0.192 0.000 2.185 233 K HA 0.367 4.687 4.320 0.001 0.000 0.271 233 K C 0.369 176.999 176.600 0.051 0.000 1.013 233 K CA -0.732 55.632 56.287 0.128 0.000 0.943 233 K CB 1.257 33.805 32.500 0.081 0.000 0.998 233 K HN 0.530 nan 8.250 nan 0.000 0.468 234 K N 0.000 120.394 120.400 -0.010 0.000 2.780 234 K HA 0.000 4.320 4.320 0.001 0.000 0.191 234 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 234 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 234 K HN 0.000 nan 8.250 nan 0.000 0.543