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 1zvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG SVQAGGSLRL ScAASGYIAS INYLGWFRQA PGKEREGVAA DATA SEQUENCE VSPAGGTPYY ADSVKGRFTV SLDNAENTVY LQMNSLKPED TALYYcAAAR DATA SEQUENCE QGWYIPLNSY GYNYWGQGTQ VTVS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.235 176.300 -0.108 0.000 2.045 1 D CA 0.000 54.062 54.000 0.103 0.000 0.868 1 D CB 0.000 40.929 40.800 0.215 0.000 0.688 2 V N 1.724 121.355 119.914 -0.472 0.000 2.656 2 V HA 0.677 4.797 4.120 0.000 0.000 0.307 2 V C -0.954 174.894 176.094 -0.410 0.000 1.051 2 V CA -0.800 61.094 62.300 -0.675 0.000 0.893 2 V CB 1.798 32.813 31.823 -1.347 0.000 0.999 2 V HN 0.394 nan 8.190 nan 0.000 0.426 3 Q N 4.229 123.903 119.800 -0.211 0.000 2.312 3 Q HA 0.673 5.014 4.340 0.000 0.000 0.263 3 Q C -1.306 174.641 176.000 -0.088 0.000 0.995 3 Q CA -0.492 55.261 55.803 -0.084 0.000 0.853 3 Q CB 2.995 31.710 28.738 -0.039 0.000 1.300 3 Q HN 0.598 nan 8.270 nan 0.000 0.448 4 L N 1.856 123.059 121.223 -0.034 0.000 2.349 4 L HA 0.599 4.940 4.340 0.000 0.000 0.278 4 L C -0.675 176.192 176.870 -0.004 0.000 0.996 4 L CA -0.986 53.827 54.840 -0.046 0.000 0.825 4 L CB 1.998 44.027 42.059 -0.050 0.000 1.243 4 L HN 0.201 nan 8.230 nan 0.000 0.412 5 V N 2.644 122.548 119.914 -0.017 0.000 2.407 5 V HA 0.342 4.462 4.120 0.000 0.000 0.291 5 V C -0.291 175.820 176.094 0.030 0.000 1.018 5 V CA -0.667 61.644 62.300 0.018 0.000 0.842 5 V CB 1.895 33.727 31.823 0.014 0.000 0.996 5 V HN 0.703 nan 8.190 nan 0.000 0.426 6 E N 2.591 122.838 120.200 0.077 0.000 2.250 6 E HA 0.845 5.195 4.350 0.000 0.000 0.265 6 E C -0.183 176.492 176.600 0.125 0.000 1.033 6 E CA -0.362 56.131 56.400 0.155 0.000 0.888 6 E CB 1.822 31.676 29.700 0.256 0.000 1.151 6 E HN 0.864 nan 8.360 nan 0.000 0.412 7 S N -1.054 114.731 115.700 0.142 0.000 2.636 7 S HA 0.646 5.116 4.470 0.000 0.000 0.266 7 S C 0.491 175.129 174.600 0.063 0.000 1.147 7 S CA -0.500 57.750 58.200 0.083 0.000 0.815 7 S CB 1.187 64.427 63.200 0.066 0.000 1.119 7 S HN 1.048 nan 8.310 nan 0.000 0.470 8 G N -0.500 108.314 108.800 0.023 0.000 2.194 8 G HA2 0.042 4.002 3.960 0.000 0.000 0.236 8 G HA3 0.042 4.002 3.960 0.000 0.000 0.236 8 G C 0.801 175.657 174.900 -0.072 0.000 0.987 8 G CA 0.285 45.373 45.100 -0.019 0.000 0.635 8 G HN 1.637 nan 8.290 nan 0.000 0.520 9 G N -0.442 108.324 108.800 -0.057 0.000 2.631 9 G HA2 0.742 4.702 3.960 0.000 0.000 0.271 9 G HA3 0.742 4.702 3.960 0.000 0.000 0.271 9 G C 0.695 175.557 174.900 -0.063 0.000 1.302 9 G CA 1.028 46.078 45.100 -0.083 0.000 1.002 9 G HN 1.898 nan 8.290 nan 0.000 0.519 10 G N -2.012 106.753 108.800 -0.057 0.000 2.369 10 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 10 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 10 G C -0.511 174.367 174.900 -0.037 0.000 1.301 10 G CA 0.145 45.222 45.100 -0.039 0.000 0.913 10 G HN 1.662 nan 8.290 nan 0.000 0.540 11 S N -1.241 114.445 115.700 -0.023 0.000 2.462 11 S HA 0.818 5.288 4.470 0.000 0.000 0.294 11 S C -0.262 174.325 174.600 -0.023 0.000 1.144 11 S CA -0.253 57.938 58.200 -0.016 0.000 1.088 11 S CB 1.789 64.987 63.200 -0.003 0.000 1.009 11 S HN 2.009 nan 8.310 nan 0.000 0.484 12 V N 1.113 121.013 119.914 -0.023 0.000 3.141 12 V HA 0.892 5.012 4.120 0.000 0.000 0.312 12 V C -0.308 175.779 176.094 -0.011 0.000 1.157 12 V CA -0.279 62.005 62.300 -0.025 0.000 1.041 12 V CB 1.804 33.600 31.823 -0.045 0.000 1.071 12 V HN 1.269 nan 8.190 nan 0.000 0.441 13 Q N 1.597 121.391 119.800 -0.010 0.000 2.230 13 Q HA 0.808 5.148 4.340 0.000 0.000 0.248 13 Q C 0.311 176.313 176.000 0.003 0.000 0.915 13 Q CA -0.280 55.522 55.803 -0.002 0.000 0.900 13 Q CB 1.128 29.865 28.738 -0.003 0.000 1.229 13 Q HN 2.249 nan 8.270 nan 0.000 0.439 14 A N 0.179 123.006 122.820 0.011 0.000 2.587 14 A HA 0.465 4.786 4.320 0.000 0.000 0.235 14 A C 1.723 179.314 177.584 0.013 0.000 1.044 14 A CA 1.278 53.326 52.037 0.018 0.000 0.754 14 A CB -0.804 18.207 19.000 0.019 0.000 0.968 14 A HN 2.642 nan 8.150 nan 0.000 0.509 15 G N 1.399 110.210 108.800 0.018 0.000 2.241 15 G HA2 -0.028 3.932 3.960 0.000 0.000 0.244 15 G HA3 -0.028 3.932 3.960 0.000 0.000 0.244 15 G C 1.088 175.989 174.900 0.002 0.000 0.998 15 G CA 0.649 45.757 45.100 0.013 0.000 0.621 15 G HN 2.005 nan 8.290 nan 0.000 0.519 16 G N -0.149 108.648 108.800 -0.005 0.000 2.553 16 G HA2 0.690 4.650 3.960 0.000 0.000 0.278 16 G HA3 0.690 4.650 3.960 0.000 0.000 0.278 16 G C 0.321 175.198 174.900 -0.039 0.000 1.349 16 G CA 1.034 46.120 45.100 -0.023 0.000 1.037 16 G HN 1.782 nan 8.290 nan 0.000 0.508 17 S N -1.760 113.900 115.700 -0.067 0.000 2.588 17 S HA 0.789 5.259 4.470 0.000 0.000 0.275 17 S C -1.066 173.449 174.600 -0.142 0.000 1.130 17 S CA -0.838 57.295 58.200 -0.111 0.000 0.855 17 S CB 1.916 65.057 63.200 -0.099 0.000 1.116 17 S HN 0.572 nan 8.310 nan 0.000 0.472 18 L N 0.655 121.748 121.223 -0.216 0.000 2.465 18 L HA 0.642 4.982 4.340 0.000 0.000 0.257 18 L C -0.625 176.081 176.870 -0.273 0.000 0.988 18 L CA -0.734 53.971 54.840 -0.225 0.000 0.827 18 L CB 2.608 44.510 42.059 -0.262 0.000 1.397 18 L HN 0.839 nan 8.230 nan 0.000 0.410 19 R N 2.537 122.915 120.500 -0.204 0.000 2.371 19 R HA 0.593 4.933 4.340 0.000 0.000 0.312 19 R C -1.502 174.713 176.300 -0.142 0.000 0.980 19 R CA -0.528 55.468 56.100 -0.173 0.000 0.867 19 R CB 0.899 31.148 30.300 -0.086 0.000 1.163 19 R HN 0.559 nan 8.270 nan 0.000 0.492 20 L N 3.101 124.149 121.223 -0.291 0.000 2.375 20 L HA 0.420 4.760 4.340 0.000 0.000 0.271 20 L C 0.244 177.113 176.870 -0.002 0.000 1.107 20 L CA -0.489 54.174 54.840 -0.294 0.000 0.806 20 L CB 1.606 43.153 42.059 -0.854 0.000 1.146 20 L HN 0.709 nan 8.230 nan 0.000 0.447 21 S N 1.080 116.881 115.700 0.169 0.000 2.542 21 S HA 0.589 5.059 4.470 0.000 0.000 0.293 21 S C -0.959 173.781 174.600 0.233 0.000 1.089 21 S CA -0.825 57.427 58.200 0.086 0.000 0.961 21 S CB 1.982 65.181 63.200 -0.001 0.000 1.062 21 S HN 0.713 nan 8.310 nan 0.000 0.483 22 c N 2.773 121.388 118.600 0.026 0.000 2.432 22 c HA 0.820 5.391 4.570 0.000 0.000 0.334 22 c C 0.066 174.059 174.090 -0.163 0.000 1.155 22 c CA -0.039 56.244 56.329 -0.076 0.000 1.335 22 c CB -0.282 42.014 42.510 -0.358 0.000 1.964 22 c HN 1.227 nan 8.230 nan 0.000 0.444 23 A N 4.730 127.486 122.820 -0.107 0.000 2.260 23 A HA 0.801 5.122 4.320 0.000 0.000 0.308 23 A C 0.207 177.736 177.584 -0.091 0.000 1.254 23 A CA 0.070 52.050 52.037 -0.095 0.000 0.874 23 A CB 0.610 19.579 19.000 -0.051 0.000 1.153 23 A HN 1.736 nan 8.150 nan 0.000 0.527 24 A N 2.623 125.383 122.820 -0.101 0.000 2.305 24 A HA 0.788 5.108 4.320 0.000 0.000 0.322 24 A C 0.391 177.921 177.584 -0.090 0.000 1.187 24 A CA 0.128 52.096 52.037 -0.114 0.000 0.825 24 A CB 0.532 19.452 19.000 -0.135 0.000 1.164 24 A HN 1.843 nan 8.150 nan 0.000 0.498 25 S N 0.786 116.427 115.700 -0.098 0.000 2.627 25 S HA 0.950 5.420 4.470 0.000 0.000 0.283 25 S C 0.250 174.796 174.600 -0.089 0.000 1.127 25 S CA 0.058 58.215 58.200 -0.071 0.000 0.863 25 S CB 1.265 64.437 63.200 -0.047 0.000 1.121 25 S HN 2.724 nan 8.310 nan 0.000 0.479 26 G N 0.793 109.563 108.800 -0.050 0.000 2.464 26 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 26 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 26 G C -0.632 174.289 174.900 0.035 0.000 1.186 26 G CA -0.120 44.962 45.100 -0.031 0.000 1.010 26 G HN 1.469 nan 8.290 nan 0.000 0.585 27 Y N 3.366 123.588 120.300 -0.129 0.000 3.096 27 Y HA 0.349 4.899 4.550 0.000 0.000 0.377 27 Y C 2.315 178.144 175.900 -0.118 0.000 1.107 27 Y CA -0.186 57.855 58.100 -0.099 0.000 2.045 27 Y CB -1.330 37.087 38.460 -0.072 0.000 2.203 27 Y HN 0.597 nan 8.280 nan 0.000 0.408 28 I N -0.469 120.093 120.570 -0.013 0.000 2.423 28 I HA -0.220 3.950 4.170 0.000 0.000 0.254 28 I C 2.038 178.056 176.117 -0.165 0.000 1.151 28 I CA 1.620 62.854 61.300 -0.111 0.000 1.421 28 I CB -0.607 37.354 38.000 -0.064 0.000 1.079 28 I HN 0.316 nan 8.210 nan 0.000 0.431 29 A N 1.685 124.417 122.820 -0.147 0.000 2.121 29 A HA -0.126 4.195 4.320 0.000 0.000 0.218 29 A C 2.435 179.780 177.584 -0.398 0.000 1.154 29 A CA 1.623 53.548 52.037 -0.187 0.000 0.679 29 A CB -0.759 18.226 19.000 -0.025 0.000 0.795 29 A HN 0.692 nan 8.150 nan 0.000 0.458 30 S N -0.742 114.515 115.700 -0.739 0.000 2.603 30 S HA 0.240 4.710 4.470 0.000 0.000 0.220 30 S C 0.483 174.883 174.600 -0.333 0.000 0.967 30 S CA -0.291 57.492 58.200 -0.695 0.000 0.920 30 S CB -0.527 62.065 63.200 -1.013 0.000 0.773 30 S HN 0.393 nan 8.310 nan 0.000 0.529 31 I N 2.835 123.244 120.570 -0.269 0.000 2.396 31 I HA 0.209 4.379 4.170 0.000 0.000 0.289 31 I C 1.432 177.431 176.117 -0.196 0.000 1.056 31 I CA -0.244 60.946 61.300 -0.184 0.000 1.365 31 I CB 0.768 38.675 38.000 -0.155 0.000 1.407 31 I HN 0.330 nan 8.210 nan 0.000 0.509 32 N N 4.787 123.353 118.700 -0.224 0.000 2.454 32 N HA 0.065 4.805 4.740 0.000 0.000 0.177 32 N C -0.559 174.585 175.510 -0.610 0.000 1.049 32 N CA 0.181 53.002 53.050 -0.381 0.000 0.887 32 N CB 0.629 38.883 38.487 -0.387 0.000 1.095 32 N HN 0.444 nan 8.380 nan 0.000 0.446 33 Y N 0.565 120.793 120.300 -0.120 0.000 2.457 33 Y HA 0.484 5.035 4.550 0.000 0.000 0.343 33 Y C -0.799 175.116 175.900 0.025 0.000 0.994 33 Y CA -0.707 57.367 58.100 -0.043 0.000 1.031 33 Y CB 2.064 40.477 38.460 -0.078 0.000 1.246 33 Y HN -0.147 nan 8.280 nan 0.000 0.449 34 L N 2.920 124.279 121.223 0.227 0.000 2.333 34 L HA 0.855 5.195 4.340 0.000 0.000 0.280 34 L C 0.076 177.032 176.870 0.143 0.000 1.004 34 L CA -0.397 54.512 54.840 0.115 0.000 0.820 34 L CB 1.677 43.730 42.059 -0.010 0.000 1.247 34 L HN 0.867 nan 8.230 nan 0.000 0.416 35 G N 1.912 110.747 108.800 0.059 0.000 2.680 35 G HA2 0.580 4.540 3.960 0.000 0.000 0.290 35 G HA3 0.580 4.540 3.960 0.000 0.000 0.290 35 G C -2.458 172.240 174.900 -0.337 0.000 1.355 35 G CA -0.480 44.568 45.100 -0.086 0.000 0.903 35 G HN 0.474 nan 8.290 nan 0.000 0.474 36 W N -0.218 121.006 121.300 -0.127 0.000 2.600 36 W HA 0.686 5.346 4.660 0.001 0.000 0.325 36 W C -1.204 175.185 176.519 -0.217 0.000 1.034 36 W CA -0.602 56.755 57.345 0.019 0.000 1.226 36 W CB 2.083 31.630 29.460 0.144 0.000 1.379 36 W HN 0.238 nan 8.180 nan 0.000 0.466 37 F N 3.181 123.356 119.950 0.376 0.000 2.532 37 F HA 0.610 5.137 4.527 0.000 0.000 0.321 37 F C 0.389 176.340 175.800 0.251 0.000 1.089 37 F CA -1.274 56.890 58.000 0.274 0.000 0.926 37 F CB 1.768 40.955 39.000 0.311 0.000 1.168 37 F HN 0.236 nan 8.300 nan 0.000 0.459 38 R N 1.707 122.300 120.500 0.155 0.000 2.854 38 R HA 0.786 5.126 4.340 0.000 0.000 0.271 38 R C -1.682 174.632 176.300 0.024 0.000 0.994 38 R CA -1.029 54.966 56.100 -0.176 0.000 0.945 38 R CB 2.435 32.185 30.300 -0.917 0.000 1.194 38 R HN 0.719 nan 8.270 nan 0.000 0.476 39 Q N 1.457 121.279 119.800 0.037 0.000 2.280 39 Q HA 0.509 4.849 4.340 0.000 0.000 0.259 39 Q C -1.666 174.371 176.000 0.061 0.000 0.964 39 Q CA -0.541 55.312 55.803 0.083 0.000 0.844 39 Q CB 2.423 31.253 28.738 0.153 0.000 1.334 39 Q HN 0.882 nan 8.270 nan 0.000 0.423 40 A N 4.309 127.154 122.820 0.042 0.000 2.271 40 A HA 0.722 5.042 4.320 0.000 0.000 0.288 40 A C -2.312 175.300 177.584 0.047 0.000 1.094 40 A CA -1.304 50.762 52.037 0.047 0.000 0.828 40 A CB 0.021 19.046 19.000 0.042 0.000 1.091 40 A HN 0.634 nan 8.150 nan 0.000 0.493 41 P HA 0.096 nan 4.420 nan 0.000 0.263 41 P C 0.825 178.140 177.300 0.026 0.000 1.195 41 P CA 1.585 64.707 63.100 0.037 0.000 0.762 41 P CB 0.434 32.155 31.700 0.034 0.000 0.799 42 G N 0.985 109.797 108.800 0.020 0.000 2.180 42 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 42 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 42 G C 0.380 175.285 174.900 0.010 0.000 0.989 42 G CA 0.874 45.981 45.100 0.011 0.000 0.692 42 G HN 0.951 nan 8.290 nan 0.000 0.526 43 K N 0.068 120.477 120.400 0.015 0.000 2.238 43 K HA 0.818 5.138 4.320 0.000 0.000 0.239 43 K C 0.267 176.873 176.600 0.011 0.000 0.987 43 K CA -0.181 56.115 56.287 0.015 0.000 0.857 43 K CB 0.826 33.340 32.500 0.023 0.000 1.154 43 K HN 0.485 nan 8.250 nan 0.000 0.439 44 E N 1.362 121.569 120.200 0.011 0.000 2.366 44 E HA 0.138 4.488 4.350 0.000 0.000 0.266 44 E C 0.222 176.838 176.600 0.028 0.000 1.051 44 E CA -0.416 55.989 56.400 0.009 0.000 0.884 44 E CB 0.890 30.598 29.700 0.013 0.000 1.006 44 E HN 0.592 nan 8.360 nan 0.000 0.417 45 R N 1.664 122.179 120.500 0.025 0.000 2.774 45 R HA 0.152 4.492 4.340 0.000 0.000 0.269 45 R C -0.230 176.153 176.300 0.140 0.000 1.068 45 R CA -0.189 55.959 56.100 0.080 0.000 1.180 45 R CB 0.642 30.972 30.300 0.049 0.000 1.077 45 R HN 0.587 nan 8.270 nan 0.000 0.513 46 E N 0.944 121.258 120.200 0.190 0.000 2.290 46 E HA 0.283 4.633 4.350 0.000 0.000 0.274 46 E C -0.958 175.731 176.600 0.149 0.000 0.889 46 E CA -0.991 55.507 56.400 0.163 0.000 0.760 46 E CB 1.705 31.450 29.700 0.074 0.000 1.206 46 E HN 0.860 nan 8.360 nan 0.000 0.419 47 G N 2.258 111.097 108.800 0.065 0.000 2.361 47 G HA2 0.252 4.212 3.960 0.000 0.000 0.260 47 G HA3 0.252 4.212 3.960 0.000 0.000 0.260 47 G C 0.498 175.273 174.900 -0.208 0.000 1.261 47 G CA -0.323 44.492 45.100 -0.476 0.000 0.897 47 G HN 0.380 nan 8.290 nan 0.000 0.499 48 V N 2.405 122.211 119.914 -0.181 0.000 2.521 48 V HA 0.520 4.640 4.120 0.000 0.000 0.239 48 V C 1.369 177.554 176.094 0.152 0.000 1.053 48 V CA 1.746 64.101 62.300 0.092 0.000 1.073 48 V CB -0.357 31.646 31.823 0.300 0.000 0.746 48 V HN 1.046 nan 8.190 nan 0.000 0.476 49 A N -1.020 121.866 122.820 0.111 0.000 2.605 49 A HA 0.901 5.222 4.320 0.000 0.000 0.294 49 A C -1.127 176.494 177.584 0.061 0.000 1.062 49 A CA 0.143 52.225 52.037 0.075 0.000 0.682 49 A CB 1.550 20.672 19.000 0.203 0.000 1.278 49 A HN 0.855 nan 8.150 nan 0.000 0.410 50 A N -0.115 122.725 122.820 0.033 0.000 2.606 50 A HA 0.895 5.216 4.320 0.000 0.000 0.293 50 A C -1.484 176.247 177.584 0.245 0.000 1.082 50 A CA -0.207 51.926 52.037 0.159 0.000 0.685 50 A CB 1.460 20.558 19.000 0.164 0.000 1.284 50 A HN 2.315 nan 8.150 nan 0.000 0.408 51 V N 0.500 120.595 119.914 0.302 0.000 2.932 51 V HA 0.740 4.860 4.120 0.000 0.000 0.307 51 V C -0.449 175.807 176.094 0.269 0.000 1.147 51 V CA -0.104 62.363 62.300 0.278 0.000 0.951 51 V CB 2.249 34.165 31.823 0.155 0.000 1.031 51 V HN 1.381 nan 8.190 nan 0.000 0.426 52 S N 6.454 122.275 115.700 0.202 0.000 2.430 52 S HA 0.500 4.970 4.470 0.000 0.000 0.289 52 S C -1.706 172.870 174.600 -0.040 0.000 1.143 52 S CA -1.217 56.932 58.200 -0.085 0.000 1.067 52 S CB 1.554 64.615 63.200 -0.231 0.000 0.964 52 S HN 0.720 nan 8.310 nan 0.000 0.485 53 P HA -0.134 nan 4.420 nan 0.000 0.216 53 P C 1.302 178.583 177.300 -0.033 0.000 1.153 53 P CA 1.610 64.689 63.100 -0.035 0.000 0.858 53 P CB 0.102 31.767 31.700 -0.057 0.000 0.789 54 A N -0.579 122.205 122.820 -0.059 0.000 1.858 54 A HA -0.041 4.279 4.320 0.000 0.000 0.216 54 A C 2.389 179.962 177.584 -0.018 0.000 1.190 54 A CA 2.119 54.131 52.037 -0.040 0.000 0.617 54 A CB -1.667 17.301 19.000 -0.054 0.000 0.827 54 A HN 0.317 nan 8.150 nan 0.000 0.443 55 G N -2.789 106.001 108.800 -0.016 0.000 2.887 55 G HA2 0.371 4.332 3.960 0.000 0.000 0.211 55 G HA3 0.371 4.332 3.960 0.000 0.000 0.211 55 G C 1.189 176.100 174.900 0.019 0.000 1.152 55 G CA 0.625 45.728 45.100 0.005 0.000 0.769 55 G HN 1.662 nan 8.290 nan 0.000 0.541 56 G N -0.188 108.627 108.800 0.025 0.000 2.168 56 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 56 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 56 G C 0.475 175.399 174.900 0.040 0.000 0.977 56 G CA 0.605 45.728 45.100 0.039 0.000 0.659 56 G HN 0.617 nan 8.290 nan 0.000 0.533 57 T N 3.789 118.369 114.554 0.043 0.000 2.853 57 T HA 0.454 4.805 4.350 0.000 0.000 0.298 57 T C -1.728 172.931 174.700 -0.068 0.000 0.978 57 T CA 0.267 62.350 62.100 -0.027 0.000 1.152 57 T CB 1.863 70.727 68.868 -0.006 0.000 0.914 57 T HN 0.368 nan 8.240 nan 0.000 0.539 58 P HA 0.480 nan 4.420 nan 0.000 0.290 58 P C -1.594 175.373 177.300 -0.555 0.000 1.283 58 P CA -0.778 62.175 63.100 -0.244 0.000 0.869 58 P CB 1.131 32.731 31.700 -0.166 0.000 1.100 59 Y N 0.442 120.556 120.300 -0.310 0.000 2.477 59 Y HA 0.529 5.079 4.550 0.000 0.000 0.347 59 Y C -0.279 175.379 175.900 -0.402 0.000 0.981 59 Y CA -0.337 57.641 58.100 -0.202 0.000 1.033 59 Y CB 2.209 40.619 38.460 -0.084 0.000 1.245 59 Y HN 0.289 nan 8.280 nan 0.000 0.455 60 Y N 0.408 120.814 120.300 0.177 0.000 2.524 60 Y HA 0.693 5.243 4.550 0.001 0.000 0.347 60 Y C -0.033 175.909 175.900 0.071 0.000 1.005 60 Y CA -1.605 56.562 58.100 0.112 0.000 1.025 60 Y CB 1.788 40.293 38.460 0.075 0.000 1.275 60 Y HN 0.717 nan 8.280 nan 0.000 0.460 61 A N 1.103 124.051 122.820 0.214 0.000 2.462 61 A HA 0.063 4.383 4.320 0.000 0.000 0.243 61 A C 1.010 178.641 177.584 0.077 0.000 1.076 61 A CA 0.239 52.338 52.037 0.103 0.000 0.773 61 A CB 0.050 19.081 19.000 0.051 0.000 1.010 61 A HN 1.029 nan 8.150 nan 0.000 0.493 62 D N 1.550 121.979 120.400 0.049 0.000 2.190 62 D HA -0.202 4.438 4.640 0.000 0.000 0.200 62 D C 2.037 178.314 176.300 -0.038 0.000 0.992 62 D CA 2.242 56.251 54.000 0.016 0.000 0.854 62 D CB 0.109 40.918 40.800 0.015 0.000 0.936 62 D HN 0.625 nan 8.370 nan 0.000 0.462 63 S N -0.846 114.821 115.700 -0.056 0.000 2.474 63 S HA -0.131 4.339 4.470 0.000 0.000 0.235 63 S C 1.874 176.337 174.600 -0.229 0.000 0.997 63 S CA 1.110 59.244 58.200 -0.110 0.000 0.949 63 S CB -0.062 63.084 63.200 -0.090 0.000 0.766 63 S HN 0.339 nan 8.310 nan 0.000 0.517 64 V N -2.834 116.923 119.914 -0.261 0.000 3.548 64 V HA 0.435 4.555 4.120 0.000 0.000 0.279 64 V C 0.461 176.377 176.094 -0.297 0.000 1.446 64 V CA -0.453 61.545 62.300 -0.502 0.000 1.023 64 V CB -0.581 30.762 31.823 -0.799 0.000 0.820 64 V HN 0.276 nan 8.190 nan 0.000 0.438 65 K N 1.706 121.999 120.400 -0.179 0.000 2.436 65 K HA 0.418 4.738 4.320 0.000 0.000 0.282 65 K C 1.170 177.628 176.600 -0.237 0.000 1.044 65 K CA 1.129 57.258 56.287 -0.262 0.000 1.028 65 K CB 0.150 32.611 32.500 -0.065 0.000 0.919 65 K HN 0.898 nan 8.250 nan 0.000 0.474 66 G N 3.378 111.994 108.800 -0.307 0.000 2.157 66 G HA2 -0.267 3.694 3.960 0.000 0.000 0.239 66 G HA3 -0.267 3.694 3.960 0.000 0.000 0.239 66 G C 0.575 175.400 174.900 -0.125 0.000 0.982 66 G CA 0.502 45.496 45.100 -0.177 0.000 0.650 66 G HN 0.730 nan 8.290 nan 0.000 0.527 67 R N -1.857 118.566 120.500 -0.128 0.000 3.275 67 R HA 0.502 4.842 4.340 0.000 0.000 0.154 67 R C 0.209 176.613 176.300 0.174 0.000 0.843 67 R CA -0.119 55.979 56.100 -0.003 0.000 1.027 67 R CB 0.235 30.502 30.300 -0.056 0.000 1.423 67 R HN 0.102 nan 8.270 nan 0.000 0.530 68 F N 1.817 121.690 119.950 -0.127 0.000 2.370 68 F HA 0.374 4.901 4.527 0.000 0.000 0.324 68 F C 0.426 176.160 175.800 -0.109 0.000 1.116 68 F CA -0.642 57.316 58.000 -0.070 0.000 1.123 68 F CB 1.585 40.601 39.000 0.027 0.000 1.238 68 F HN 0.102 nan 8.300 nan 0.000 0.536 69 T N -0.681 114.006 114.554 0.223 0.000 2.900 69 T HA 0.661 5.011 4.350 0.000 0.000 0.295 69 T C -1.210 173.718 174.700 0.379 0.000 1.044 69 T CA -0.867 61.405 62.100 0.287 0.000 0.995 69 T CB 1.563 70.513 68.868 0.138 0.000 1.072 69 T HN 0.519 nan 8.240 nan 0.000 0.473 70 V N 2.394 122.610 119.914 0.503 0.000 2.555 70 V HA 0.870 4.990 4.120 0.000 0.000 0.302 70 V C -0.574 175.681 176.094 0.268 0.000 1.038 70 V CA -0.192 62.304 62.300 0.326 0.000 0.887 70 V CB 1.839 33.807 31.823 0.242 0.000 0.991 70 V HN 1.426 nan 8.190 nan 0.000 0.434 71 S N 6.565 122.434 115.700 0.281 0.000 2.549 71 S HA 0.759 5.229 4.470 0.000 0.000 0.280 71 S C -1.160 173.619 174.600 0.298 0.000 1.109 71 S CA -0.736 57.609 58.200 0.242 0.000 0.905 71 S CB 1.783 65.094 63.200 0.186 0.000 1.081 71 S HN 0.995 nan 8.310 nan 0.000 0.477 72 L N 1.788 123.142 121.223 0.219 0.000 2.365 72 L HA 0.645 4.986 4.340 0.000 0.000 0.273 72 L C -1.568 175.410 176.870 0.180 0.000 1.000 72 L CA -0.409 54.546 54.840 0.192 0.000 0.819 72 L CB 1.777 43.908 42.059 0.120 0.000 1.284 72 L HN 0.874 nan 8.230 nan 0.000 0.418 73 D N 3.376 123.895 120.400 0.199 0.000 2.472 73 D HA 0.186 4.826 4.640 0.000 0.000 0.234 73 D C 0.366 176.723 176.300 0.096 0.000 1.088 73 D CA -0.234 53.866 54.000 0.168 0.000 0.882 73 D CB 0.810 41.770 40.800 0.267 0.000 1.037 73 D HN 0.476 nan 8.370 nan 0.000 0.520 74 N N 2.244 120.982 118.700 0.064 0.000 2.381 74 N HA -0.117 4.623 4.740 0.000 0.000 0.182 74 N C 1.510 177.038 175.510 0.029 0.000 1.025 74 N CA 0.790 53.860 53.050 0.033 0.000 0.888 74 N CB 0.200 38.700 38.487 0.022 0.000 0.965 74 N HN 0.542 nan 8.380 nan 0.000 0.438 75 A N 1.057 123.901 122.820 0.041 0.000 1.933 75 A HA -0.090 4.231 4.320 0.000 0.000 0.218 75 A C 1.683 179.288 177.584 0.034 0.000 1.175 75 A CA 1.243 53.301 52.037 0.035 0.000 0.628 75 A CB 0.007 19.030 19.000 0.039 0.000 0.814 75 A HN 0.112 nan 8.150 nan 0.000 0.444 76 E N -0.162 120.067 120.200 0.049 0.000 2.501 76 E HA 0.058 4.409 4.350 0.000 0.000 0.201 76 E C -0.508 176.101 176.600 0.016 0.000 1.016 76 E CA -0.221 56.204 56.400 0.042 0.000 0.920 76 E CB -0.097 29.648 29.700 0.075 0.000 1.023 76 E HN 0.552 nan 8.360 nan 0.000 0.474 77 N N 1.508 120.213 118.700 0.008 0.000 2.714 77 N HA -0.130 4.611 4.740 0.000 0.000 0.252 77 N C -0.797 174.684 175.510 -0.049 0.000 1.014 77 N CA 1.062 54.099 53.050 -0.023 0.000 0.735 77 N CB -1.451 37.014 38.487 -0.037 0.000 0.924 77 N HN 0.061 nan 8.380 nan 0.000 0.540 78 T N -0.273 114.257 114.554 -0.041 0.000 2.861 78 T HA 0.521 4.872 4.350 0.000 0.000 0.287 78 T C -0.174 174.430 174.700 -0.160 0.000 1.003 78 T CA -0.521 61.488 62.100 -0.153 0.000 0.977 78 T CB 3.001 71.745 68.868 -0.207 0.000 0.996 78 T HN 0.032 nan 8.240 nan 0.000 0.448 79 V N 4.193 123.986 119.914 -0.202 0.000 2.581 79 V HA 0.720 4.840 4.120 0.000 0.000 0.303 79 V C -1.738 174.373 176.094 0.028 0.000 1.041 79 V CA -0.561 61.741 62.300 0.003 0.000 0.907 79 V CB 1.120 32.962 31.823 0.032 0.000 0.994 79 V HN 0.856 nan 8.190 nan 0.000 0.442 80 Y N 5.131 125.646 120.300 0.358 0.000 2.524 80 Y HA 0.714 5.264 4.550 0.000 0.000 0.344 80 Y C -0.399 175.607 175.900 0.177 0.000 1.012 80 Y CA -0.880 57.387 58.100 0.278 0.000 1.068 80 Y CB 2.090 40.617 38.460 0.111 0.000 1.249 80 Y HN 0.558 nan 8.280 nan 0.000 0.468 81 L N 1.943 123.136 121.223 -0.050 0.000 2.345 81 L HA 0.444 4.784 4.340 0.000 0.000 0.274 81 L C -0.930 175.737 176.870 -0.339 0.000 0.999 81 L CA -0.409 54.206 54.840 -0.374 0.000 0.849 81 L CB 1.563 42.915 42.059 -1.179 0.000 1.220 81 L HN 0.534 nan 8.230 nan 0.000 0.422 82 Q N 6.068 125.756 119.800 -0.185 0.000 2.361 82 Q HA 0.453 4.793 4.340 0.000 0.000 0.250 82 Q C -0.118 175.633 176.000 -0.415 0.000 1.023 82 Q CA -0.034 55.636 55.803 -0.221 0.000 0.915 82 Q CB 1.000 29.684 28.738 -0.091 0.000 1.238 82 Q HN 0.686 nan 8.270 nan 0.000 0.451 83 M N 3.592 122.815 119.600 -0.627 0.000 2.206 83 M HA 0.343 4.823 4.480 0.000 0.000 0.353 83 M C -0.206 175.841 176.300 -0.422 0.000 1.242 83 M CA -0.343 54.333 55.300 -1.040 0.000 1.179 83 M CB 0.360 32.262 32.600 -1.164 0.000 1.374 83 M HN 0.452 nan 8.290 nan 0.000 0.427 84 N N 0.704 119.320 118.700 -0.139 0.000 2.482 84 N HA 0.319 5.059 4.740 0.000 0.000 0.279 84 N C 0.051 175.630 175.510 0.115 0.000 1.182 84 N CA -0.293 52.755 53.050 -0.003 0.000 0.969 84 N CB 1.462 39.959 38.487 0.017 0.000 1.201 84 N HN 0.544 nan 8.380 nan 0.000 0.523 85 S N -0.207 115.530 115.700 0.061 0.000 3.477 85 S HA -0.184 4.286 4.470 0.000 0.000 0.371 85 S C 0.341 175.012 174.600 0.118 0.000 0.965 85 S CA 0.151 58.392 58.200 0.069 0.000 1.239 85 S CB -1.582 61.653 63.200 0.058 0.000 0.918 85 S HN 0.385 nan 8.310 nan 0.000 0.498 86 L N 0.761 122.048 121.223 0.106 0.000 2.485 86 L HA 0.157 4.497 4.340 0.000 0.000 0.275 86 L C 0.844 177.773 176.870 0.097 0.000 1.207 86 L CA 0.766 55.690 54.840 0.139 0.000 0.855 86 L CB 0.333 42.423 42.059 0.052 0.000 1.114 86 L HN 0.290 nan 8.230 nan 0.000 0.485 87 K N 3.368 123.836 120.400 0.113 0.000 2.400 87 K HA 0.357 4.677 4.320 0.000 0.000 0.246 87 K C -1.949 174.697 176.600 0.077 0.000 0.995 87 K CA -1.708 54.622 56.287 0.071 0.000 0.840 87 K CB 1.697 34.226 32.500 0.049 0.000 1.293 87 K HN 0.101 nan 8.250 nan 0.000 0.445 88 P HA -0.236 nan 4.420 nan 0.000 0.216 88 P C 1.125 178.468 177.300 0.071 0.000 1.150 88 P CA 1.719 64.853 63.100 0.057 0.000 0.843 88 P CB 0.211 31.934 31.700 0.039 0.000 0.787 89 E N -0.042 120.195 120.200 0.062 0.000 2.401 89 E HA -0.210 4.140 4.350 0.000 0.000 0.199 89 E C 1.416 178.077 176.600 0.101 0.000 1.023 89 E CA 1.360 57.797 56.400 0.062 0.000 0.859 89 E CB -1.440 28.281 29.700 0.035 0.000 0.780 89 E HN 0.357 nan 8.360 nan 0.000 0.523 90 D N -0.056 120.436 120.400 0.152 0.000 2.349 90 D HA 0.008 4.648 4.640 0.000 0.000 0.215 90 D C 0.192 176.690 176.300 0.330 0.000 1.016 90 D CA 0.399 54.569 54.000 0.284 0.000 0.870 90 D CB 0.101 41.130 40.800 0.382 0.000 0.917 90 D HN 0.270 nan 8.370 nan 0.000 0.524 91 T N 1.497 116.174 114.554 0.204 0.000 2.867 91 T HA 0.428 4.778 4.350 0.000 0.000 0.297 91 T C 0.268 175.085 174.700 0.194 0.000 0.989 91 T CA 0.126 62.339 62.100 0.188 0.000 1.159 91 T CB 0.871 69.805 68.868 0.110 0.000 0.928 91 T HN 0.197 nan 8.240 nan 0.000 0.538 92 A N 3.327 126.295 122.820 0.247 0.000 2.441 92 A HA 0.503 4.823 4.320 0.000 0.000 0.295 92 A C -1.679 176.013 177.584 0.179 0.000 0.992 92 A CA -0.941 51.177 52.037 0.135 0.000 0.603 92 A CB 0.451 19.435 19.000 -0.028 0.000 1.385 92 A HN 0.664 nan 8.150 nan 0.000 0.470 93 L N 1.086 122.348 121.223 0.066 0.000 2.290 93 L HA 0.439 4.779 4.340 0.000 0.000 0.284 93 L C -1.246 175.595 176.870 -0.049 0.000 1.078 93 L CA -0.265 54.578 54.840 0.005 0.000 0.815 93 L CB 0.634 42.641 42.059 -0.088 0.000 1.162 93 L HN 0.665 nan 8.230 nan 0.000 0.435 94 Y N 3.084 123.358 120.300 -0.043 0.000 2.353 94 Y HA 0.349 4.899 4.550 0.000 0.000 0.340 94 Y C -0.472 175.550 175.900 0.204 0.000 0.972 94 Y CA -0.446 57.760 58.100 0.177 0.000 1.157 94 Y CB 0.709 39.266 38.460 0.161 0.000 1.157 94 Y HN 0.303 nan 8.280 nan 0.000 0.495 95 Y N 1.806 122.427 120.300 0.535 0.000 2.342 95 Y HA 0.401 4.952 4.550 0.000 0.000 0.334 95 Y C 0.311 176.423 175.900 0.353 0.000 1.067 95 Y CA -0.864 57.518 58.100 0.470 0.000 1.128 95 Y CB 1.178 39.950 38.460 0.520 0.000 1.200 95 Y HN 0.605 nan 8.280 nan 0.000 0.464 96 c N 3.314 122.006 118.600 0.152 0.000 2.463 96 c HA 0.919 5.489 4.570 0.000 0.000 0.380 96 c C 0.015 173.981 174.090 -0.207 0.000 1.264 96 c CA -0.188 55.870 56.329 -0.451 0.000 2.161 96 c CB -1.099 41.041 42.510 -0.618 0.000 2.515 96 c HN 0.911 nan 8.230 nan 0.000 0.565 97 A N 3.629 126.225 122.820 -0.374 0.000 2.572 97 A HA 0.917 5.237 4.320 0.000 0.000 0.295 97 A C -0.996 176.522 177.584 -0.109 0.000 1.072 97 A CA -0.026 51.683 52.037 -0.547 0.000 0.691 97 A CB 1.277 19.419 19.000 -1.429 0.000 1.291 97 A HN 1.996 nan 8.150 nan 0.000 0.404 98 A N 0.229 123.040 122.820 -0.014 0.000 2.371 98 A HA 0.903 5.223 4.320 0.000 0.000 0.311 98 A C -0.239 177.329 177.584 -0.027 0.000 1.068 98 A CA 0.060 52.149 52.037 0.087 0.000 0.744 98 A CB 1.351 20.369 19.000 0.031 0.000 1.239 98 A HN 2.443 nan 8.150 nan 0.000 0.435 99 A N 2.360 125.016 122.820 -0.273 0.000 2.355 99 A HA 0.755 5.076 4.320 0.000 0.000 0.317 99 A C 0.223 177.686 177.584 -0.202 0.000 1.094 99 A CA -0.712 51.053 52.037 -0.454 0.000 0.764 99 A CB 0.846 19.296 19.000 -0.916 0.000 1.230 99 A HN 0.894 nan 8.150 nan 0.000 0.448 100 R N 0.602 121.007 120.500 -0.158 0.000 2.571 100 R HA 0.300 4.640 4.340 0.000 0.000 0.259 100 R C 0.456 176.673 176.300 -0.139 0.000 1.226 100 R CA -0.642 55.385 56.100 -0.121 0.000 1.157 100 R CB 0.319 30.568 30.300 -0.084 0.000 1.220 100 R HN 0.884 nan 8.270 nan 0.000 0.605 101 Q N -0.186 119.547 119.800 -0.113 0.000 2.428 101 Q HA 0.083 4.423 4.340 0.000 0.000 0.276 101 Q C 0.365 176.324 176.000 -0.069 0.000 1.059 101 Q CA 1.269 57.027 55.803 -0.075 0.000 0.923 101 Q CB 0.453 29.201 28.738 0.017 0.000 1.283 101 Q HN 0.817 nan 8.270 nan 0.000 0.447 102 G N 2.410 111.154 108.800 -0.094 0.000 2.163 102 G HA2 -0.220 3.740 3.960 0.000 0.000 0.213 102 G HA3 -0.220 3.740 3.960 0.000 0.000 0.213 102 G C -0.876 174.011 174.900 -0.022 0.000 0.991 102 G CA -0.060 45.070 45.100 0.050 0.000 0.653 102 G HN 0.637 nan 8.290 nan 0.000 0.518 103 W N 0.211 121.052 121.300 -0.766 0.000 2.884 103 W HA 0.606 5.266 4.660 0.001 0.000 0.336 103 W C -1.168 174.840 176.519 -0.851 0.000 1.038 103 W CA -1.124 55.889 57.345 -0.553 0.000 1.247 103 W CB 0.979 30.207 29.460 -0.387 0.000 1.351 103 W HN 0.051 nan 8.180 nan 0.000 0.446 104 Y N 5.998 125.798 120.300 -0.834 0.000 2.716 104 Y HA 0.363 4.914 4.550 0.001 0.000 0.260 104 Y C 0.384 175.757 175.900 -0.879 0.000 1.141 104 Y CA -0.065 57.649 58.100 -0.644 0.000 1.168 104 Y CB 0.491 38.771 38.460 -0.300 0.000 1.189 104 Y HN 0.126 nan 8.280 nan 0.000 0.549 105 I N 1.651 121.474 120.570 -1.245 0.000 2.502 105 I HA 0.246 4.416 4.170 0.000 0.000 0.276 105 I C -1.963 173.885 176.117 -0.449 0.000 1.057 105 I CA -2.052 58.830 61.300 -0.696 0.000 1.163 105 I CB 1.682 39.389 38.000 -0.488 0.000 1.288 105 I HN -0.058 nan 8.210 nan 0.000 0.479 106 P HA -0.177 nan 4.420 nan 0.000 0.216 106 P C 1.239 178.557 177.300 0.031 0.000 1.154 106 P CA 1.558 64.328 63.100 -0.549 0.000 0.865 106 P CB 0.226 31.316 31.700 -1.017 0.000 0.789 107 L N -2.595 118.633 121.223 0.008 0.000 2.653 107 L HA 0.170 4.511 4.340 0.000 0.000 0.231 107 L C 0.801 177.883 176.870 0.353 0.000 1.153 107 L CA -0.128 54.736 54.840 0.040 0.000 0.933 107 L CB -0.509 41.545 42.059 -0.009 0.000 1.175 107 L HN -0.016 nan 8.230 nan 0.000 0.473 108 N N 0.300 119.340 118.700 0.567 0.000 2.444 108 N HA 0.044 4.784 4.740 0.000 0.000 0.262 108 N C 1.004 176.992 175.510 0.795 0.000 0.974 108 N CA 0.057 53.508 53.050 0.669 0.000 0.933 108 N CB 1.748 40.650 38.487 0.691 0.000 1.137 108 N HN 0.036 nan 8.380 nan 0.000 0.498 109 S N 3.450 119.391 115.700 0.403 0.000 2.507 109 S HA -0.155 4.315 4.470 0.000 0.000 0.235 109 S C 1.720 176.304 174.600 -0.027 0.000 0.988 109 S CA 0.254 58.356 58.200 -0.163 0.000 0.944 109 S CB -0.511 62.420 63.200 -0.449 0.000 0.762 109 S HN 0.689 nan 8.310 nan 0.000 0.526 110 Y N 3.087 123.243 120.300 -0.240 0.000 2.114 110 Y HA -0.065 4.485 4.550 0.000 0.000 0.282 110 Y C 2.288 177.610 175.900 -0.963 0.000 1.165 110 Y CA 1.430 59.184 58.100 -0.575 0.000 1.148 110 Y CB -0.958 37.124 38.460 -0.629 0.000 0.972 110 Y HN 0.365 nan 8.280 nan 0.000 0.504 111 G N -2.408 105.192 108.800 -2.001 0.000 3.088 111 G HA2 -0.055 3.905 3.960 0.000 0.000 0.212 111 G HA3 -0.055 3.905 3.960 0.000 0.000 0.212 111 G C -0.444 173.936 174.900 -0.867 0.000 1.173 111 G CA -0.362 43.691 45.100 -1.746 0.000 0.779 111 G HN 0.243 nan 8.290 nan 0.000 0.540 112 Y N 1.088 121.013 120.300 -0.624 0.000 2.377 112 Y HA 0.183 4.734 4.550 0.001 0.000 0.330 112 Y C 1.332 176.967 175.900 -0.442 0.000 1.108 112 Y CA -0.345 57.465 58.100 -0.483 0.000 1.308 112 Y CB 1.034 39.044 38.460 -0.750 0.000 1.216 112 Y HN 0.035 nan 8.280 nan 0.000 0.518 113 N N 1.965 120.431 118.700 -0.390 0.000 2.294 113 N HA 0.013 4.753 4.740 0.000 0.000 0.186 113 N C -1.088 174.000 175.510 -0.704 0.000 1.107 113 N CA 0.396 53.124 53.050 -0.537 0.000 0.884 113 N CB 0.740 38.812 38.487 -0.693 0.000 1.030 113 N HN 0.502 nan 8.380 nan 0.000 0.482 114 Y N -0.820 119.325 120.300 -0.258 0.000 2.477 114 Y HA 0.430 4.980 4.550 0.000 0.000 0.347 114 Y C -0.958 174.680 175.900 -0.438 0.000 0.981 114 Y CA -1.114 56.878 58.100 -0.180 0.000 1.033 114 Y CB 1.374 39.754 38.460 -0.133 0.000 1.245 114 Y HN -0.149 nan 8.280 nan 0.000 0.455 115 W N 0.658 122.032 121.300 0.124 0.000 2.936 115 W HA 0.685 5.346 4.660 0.001 0.000 0.338 115 W C 0.202 176.781 176.519 0.100 0.000 1.121 115 W CA -1.023 56.363 57.345 0.067 0.000 1.209 115 W CB 1.774 31.218 29.460 -0.025 0.000 1.420 115 W HN 0.702 nan 8.180 nan 0.000 0.516 116 G N -0.184 108.829 108.800 0.355 0.000 2.543 116 G HA2 0.438 4.399 3.960 0.000 0.000 0.290 116 G HA3 0.438 4.399 3.960 0.000 0.000 0.290 116 G C 0.555 175.668 174.900 0.355 0.000 1.310 116 G CA 0.206 45.458 45.100 0.253 0.000 1.025 116 G HN 0.617 nan 8.290 nan 0.000 0.502 117 Q N -1.607 118.331 119.800 0.231 0.000 2.378 117 Q HA 0.438 4.778 4.340 0.000 0.000 0.205 117 Q C 1.461 177.536 176.000 0.125 0.000 0.954 117 Q CA 1.427 57.353 55.803 0.205 0.000 0.901 117 Q CB -0.528 28.280 28.738 0.116 0.000 0.981 117 Q HN 2.655 nan 8.270 nan 0.000 0.483 118 G N -0.624 108.179 108.800 0.004 0.000 3.307 118 G HA2 0.059 4.019 3.960 0.000 0.000 0.686 118 G HA3 0.059 4.019 3.960 0.000 0.000 0.686 118 G C -0.143 174.658 174.900 -0.165 0.000 0.983 118 G CA -0.010 44.821 45.100 -0.448 0.000 0.804 118 G HN 0.907 nan 8.290 nan 0.000 0.531 119 T N 1.247 115.793 114.554 -0.012 0.000 2.824 119 T HA 0.576 4.926 4.350 0.000 0.000 0.280 119 T C 0.427 175.160 174.700 0.054 0.000 0.995 119 T CA -0.239 61.885 62.100 0.040 0.000 1.009 119 T CB 1.352 70.273 68.868 0.089 0.000 0.955 119 T HN 0.925 nan 8.240 nan 0.000 0.452 120 Q N 3.235 123.054 119.800 0.033 0.000 2.314 120 Q HA 0.474 4.814 4.340 0.000 0.000 0.258 120 Q C -1.342 174.689 176.000 0.052 0.000 0.954 120 Q CA -0.115 55.724 55.803 0.061 0.000 0.890 120 Q CB 0.790 29.550 28.738 0.037 0.000 1.210 120 Q HN 0.493 nan 8.270 nan 0.000 0.410 121 V N 4.381 124.361 119.914 0.110 0.000 2.483 121 V HA 0.508 4.628 4.120 0.000 0.000 0.297 121 V C -0.748 175.392 176.094 0.078 0.000 1.027 121 V CA -0.631 61.680 62.300 0.018 0.000 0.855 121 V CB 2.107 33.836 31.823 -0.157 0.000 0.995 121 V HN 0.906 nan 8.190 nan 0.000 0.424 122 T N 4.420 118.992 114.554 0.030 0.000 2.812 122 T HA 0.613 4.964 4.350 0.000 0.000 0.282 122 T C -0.563 174.153 174.700 0.027 0.000 0.990 122 T CA -0.455 61.671 62.100 0.043 0.000 0.960 122 T CB 1.716 70.603 68.868 0.032 0.000 0.948 122 T HN 0.316 nan 8.240 nan 0.000 0.438 123 V N 3.066 123.006 119.914 0.044 0.000 2.409 123 V HA 0.585 4.705 4.120 0.000 0.000 0.291 123 V C 0.051 176.164 176.094 0.032 0.000 1.020 123 V CA -0.608 61.713 62.300 0.034 0.000 0.848 123 V CB 1.557 33.412 31.823 0.053 0.000 0.990 123 V HN 0.944 nan 8.190 nan 0.000 0.430 124 S N 0.000 115.712 115.700 0.020 0.000 2.498 124 S HA 0.000 4.470 4.470 0.000 0.000 0.327 124 S CA 0.000 58.211 58.200 0.018 0.000 1.107 124 S CB 0.000 63.208 63.200 0.013 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517