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 3pcq_1_D DATA FIRST_RESID 1 DATA SEQUENCE TTLTGQPPLY GGSTGGLLSA ADTEEKYAIT WTSPKEQVFE MPTAGAAVMR DATA SEQUENCE EGENLVYFAR KEQCLALAAQ QLRPRKINDY KIYRIFPDGE TVLIHPKDGV DATA SEQUENCE FPEKVNKGRE AVNSVPRSIG QNPNPSQLKF TGKKPYDP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.686 174.700 -0.024 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 T N 3.346 117.879 114.554 -0.034 0.000 0.555 2 T HA -0.084 4.266 4.350 0.000 0.000 0.772 2 T C 0.083 174.715 174.700 -0.113 0.000 0.992 2 T CA 0.614 62.667 62.100 -0.077 0.000 4.068 2 T CB -0.859 67.974 68.868 -0.059 0.000 2.298 2 T HN 1.160 nan 8.240 nan 0.000 0.397 3 L N 1.113 122.217 121.223 -0.198 0.000 3.121 3 L HA -0.201 4.139 4.340 0.000 0.000 0.581 3 L C 0.903 177.704 176.870 -0.116 0.000 1.002 3 L CA 1.006 55.714 54.840 -0.220 0.000 1.291 3 L CB -1.596 40.309 42.059 -0.258 0.000 1.409 3 L HN 1.029 nan 8.230 nan 0.000 0.691 4 T N -0.092 114.399 114.554 -0.106 0.000 2.907 4 T HA 0.959 5.309 4.350 0.000 0.000 0.290 4 T C 0.252 174.893 174.700 -0.097 0.000 1.066 4 T CA -0.238 61.816 62.100 -0.076 0.000 1.012 4 T CB 2.969 71.803 68.868 -0.056 0.000 1.184 4 T HN 1.638 nan 8.240 nan 0.000 0.522 5 G N 0.269 109.012 108.800 -0.094 0.000 2.317 5 G HA2 0.285 4.245 3.960 0.000 0.000 0.445 5 G HA3 0.285 4.245 3.960 0.000 0.000 0.445 5 G C -1.640 173.186 174.900 -0.123 0.000 1.486 5 G CA -1.088 43.930 45.100 -0.136 0.000 0.991 5 G HN 0.873 nan 8.290 nan 0.000 0.660 6 Q N 0.905 120.616 119.800 -0.148 0.000 2.227 6 Q HA 0.549 4.889 4.340 0.000 0.000 0.245 6 Q C -2.134 173.794 176.000 -0.120 0.000 0.926 6 Q CA -1.677 54.062 55.803 -0.106 0.000 0.895 6 Q CB 2.307 30.991 28.738 -0.090 0.000 1.230 6 Q HN 0.453 nan 8.270 nan 0.000 0.450 7 P HA 0.251 nan 4.420 nan 0.000 0.284 7 P C -2.629 174.682 177.300 0.018 0.000 1.253 7 P CA -1.760 61.331 63.100 -0.015 0.000 0.800 7 P CB 0.834 32.557 31.700 0.039 0.000 0.961 8 P HA 0.131 nan 4.420 nan 0.000 0.270 8 P C -0.095 177.306 177.300 0.168 0.000 1.223 8 P CA 0.021 63.226 63.100 0.175 0.000 0.785 8 P CB 0.351 32.300 31.700 0.414 0.000 0.923 9 L N 2.525 123.847 121.223 0.165 0.000 2.530 9 L HA 0.188 4.528 4.340 0.000 0.000 0.273 9 L C -0.236 176.759 176.870 0.208 0.000 1.141 9 L CA 0.358 55.285 54.840 0.144 0.000 0.905 9 L CB -0.780 41.343 42.059 0.107 0.000 1.202 9 L HN 0.427 nan 8.230 nan 0.000 0.473 10 Y N 1.497 121.807 120.300 0.018 0.000 2.442 10 Y HA 0.393 4.943 4.550 0.000 0.000 0.330 10 Y C 0.724 176.624 175.900 -0.000 0.000 1.100 10 Y CA -1.006 57.091 58.100 -0.004 0.000 1.034 10 Y CB 2.021 40.483 38.460 0.003 0.000 1.285 10 Y HN 0.432 nan 8.280 nan 0.000 0.440 11 G N 2.392 110.984 108.800 -0.346 0.000 2.848 11 G HA2 0.398 4.358 3.960 0.000 0.000 0.208 11 G HA3 0.398 4.358 3.960 0.000 0.000 0.208 11 G C 0.594 175.244 174.900 -0.415 0.000 1.152 11 G CA 0.501 45.414 45.100 -0.312 0.000 0.789 11 G HN 1.570 nan 8.290 nan 0.000 0.531 12 G N -1.124 107.192 108.800 -0.807 0.000 2.746 12 G HA2 0.335 4.295 3.960 0.000 0.000 0.685 12 G HA3 0.335 4.295 3.960 0.000 0.000 0.685 12 G C -0.173 174.479 174.900 -0.412 0.000 1.350 12 G CA 0.066 44.901 45.100 -0.441 0.000 0.837 12 G HN 1.779 nan 8.290 nan 0.000 0.564 13 S N -2.852 112.792 115.700 -0.093 0.000 2.636 13 S HA 0.780 5.250 4.470 0.000 0.000 0.268 13 S C 0.895 175.515 174.600 0.035 0.000 1.159 13 S CA 0.822 59.007 58.200 -0.026 0.000 0.815 13 S CB 1.210 64.449 63.200 0.065 0.000 1.130 13 S HN 2.433 nan 8.310 nan 0.000 0.471 14 T N -2.228 112.345 114.554 0.031 0.000 3.148 14 T HA 0.257 4.607 4.350 0.000 0.000 0.253 14 T C 1.518 176.253 174.700 0.059 0.000 1.134 14 T CA 0.843 62.965 62.100 0.036 0.000 1.051 14 T CB -0.670 68.210 68.868 0.020 0.000 0.959 14 T HN 1.071 nan 8.240 nan 0.000 0.525 15 G N 0.600 109.452 108.800 0.087 0.000 2.985 15 G HA2 0.458 4.418 3.960 0.000 0.000 0.209 15 G HA3 0.458 4.418 3.960 0.000 0.000 0.209 15 G C 0.831 175.811 174.900 0.134 0.000 1.165 15 G CA -0.009 45.151 45.100 0.100 0.000 0.776 15 G HN 0.674 nan 8.290 nan 0.000 0.541 16 G N 0.340 109.232 108.800 0.153 0.000 2.481 16 G HA2 0.373 4.333 3.960 0.000 0.000 0.251 16 G HA3 0.373 4.333 3.960 0.000 0.000 0.251 16 G C 0.231 175.215 174.900 0.139 0.000 1.492 16 G CA -0.820 44.385 45.100 0.176 0.000 1.060 16 G HN 0.268 nan 8.290 nan 0.000 0.553 17 L N 0.029 121.329 121.223 0.129 0.000 2.485 17 L HA 0.225 4.565 4.340 0.000 0.000 0.275 17 L C 0.386 177.298 176.870 0.070 0.000 1.207 17 L CA 0.097 54.998 54.840 0.102 0.000 0.855 17 L CB 0.082 42.188 42.059 0.078 0.000 1.114 17 L HN 0.241 nan 8.230 nan 0.000 0.485 18 L N 0.923 122.184 121.223 0.064 0.000 2.293 18 L HA 0.309 4.649 4.340 0.000 0.000 0.264 18 L C 1.417 178.310 176.870 0.038 0.000 1.029 18 L CA -0.318 54.550 54.840 0.046 0.000 0.897 18 L CB 1.755 43.842 42.059 0.046 0.000 1.497 18 L HN 0.780 nan 8.230 nan 0.000 0.495 19 S N -0.258 115.460 115.700 0.030 0.000 2.419 19 S HA -0.164 4.306 4.470 0.000 0.000 0.233 19 S C 1.714 176.332 174.600 0.030 0.000 1.016 19 S CA 0.930 59.145 58.200 0.025 0.000 0.974 19 S CB -0.448 62.764 63.200 0.021 0.000 0.786 19 S HN 0.658 nan 8.310 nan 0.000 0.492 20 A N 1.986 124.829 122.820 0.039 0.000 2.024 20 A HA 0.186 4.506 4.320 0.000 0.000 0.220 20 A C 2.534 180.145 177.584 0.046 0.000 1.164 20 A CA 1.768 53.833 52.037 0.046 0.000 0.643 20 A CB -1.491 17.543 19.000 0.057 0.000 0.806 20 A HN 0.974 nan 8.150 nan 0.000 0.451 21 A N 0.019 122.867 122.820 0.046 0.000 1.940 21 A HA -0.204 4.116 4.320 0.000 0.000 0.219 21 A C 1.664 179.251 177.584 0.006 0.000 1.176 21 A CA 1.961 54.021 52.037 0.037 0.000 0.631 21 A CB -0.413 18.611 19.000 0.041 0.000 0.814 21 A HN 0.501 nan 8.150 nan 0.000 0.446 22 D N -1.460 118.943 120.400 0.006 0.000 2.301 22 D HA -0.024 4.616 4.640 0.000 0.000 0.206 22 D C 1.963 178.272 176.300 0.016 0.000 0.979 22 D CA 1.715 55.714 54.000 -0.001 0.000 0.874 22 D CB -0.271 40.525 40.800 -0.006 0.000 0.968 22 D HN 0.630 nan 8.370 nan 0.000 0.510 23 T N -3.077 111.493 114.554 0.027 0.000 3.001 23 T HA 0.228 4.578 4.350 0.000 0.000 0.251 23 T C 1.452 176.185 174.700 0.056 0.000 1.040 23 T CA 0.106 62.229 62.100 0.038 0.000 0.985 23 T CB 0.725 69.613 68.868 0.033 0.000 1.011 23 T HN -0.008 nan 8.240 nan 0.000 0.509 24 E N 1.046 121.279 120.200 0.055 0.000 2.941 24 E HA 0.277 4.627 4.350 0.000 0.000 0.180 24 E C 0.180 176.814 176.600 0.057 0.000 1.130 24 E CA 0.030 56.475 56.400 0.075 0.000 1.243 24 E CB 0.737 30.480 29.700 0.071 0.000 1.582 24 E HN 0.725 nan 8.360 nan 0.000 0.499 25 E N 0.200 120.395 120.200 -0.009 0.000 2.409 25 E HA 0.470 4.820 4.350 0.000 0.000 0.280 25 E C -1.362 175.166 176.600 -0.121 0.000 1.079 25 E CA -0.809 55.489 56.400 -0.170 0.000 0.840 25 E CB 2.319 31.854 29.700 -0.276 0.000 1.309 25 E HN 0.001 nan 8.360 nan 0.000 0.447 26 K N 0.625 120.856 120.400 -0.281 0.000 2.469 26 K HA 0.551 4.871 4.320 0.000 0.000 0.268 26 K C -1.911 174.453 176.600 -0.394 0.000 1.027 26 K CA -0.690 55.542 56.287 -0.093 0.000 0.893 26 K CB 1.764 34.259 32.500 -0.008 0.000 1.460 26 K HN 0.519 nan 8.250 nan 0.000 0.449 27 Y N -0.577 119.810 120.300 0.145 0.000 2.553 27 Y HA 0.680 5.230 4.550 0.000 0.000 0.347 27 Y C -0.634 175.367 175.900 0.168 0.000 1.019 27 Y CA -0.717 57.475 58.100 0.153 0.000 1.032 27 Y CB 2.613 41.164 38.460 0.151 0.000 1.284 27 Y HN 0.670 nan 8.280 nan 0.000 0.466 28 A N 2.594 125.557 122.820 0.239 0.000 2.475 28 A HA 0.845 5.165 4.320 0.000 0.000 0.301 28 A C -1.838 175.868 177.584 0.203 0.000 1.059 28 A CA -0.754 51.274 52.037 -0.015 0.000 0.710 28 A CB 1.516 20.313 19.000 -0.339 0.000 1.288 28 A HN 0.774 nan 8.150 nan 0.000 0.408 29 I N 1.980 122.637 120.570 0.145 0.000 2.478 29 I HA 0.598 4.768 4.170 0.000 0.000 0.287 29 I C -0.227 176.076 176.117 0.311 0.000 1.042 29 I CA -0.135 61.343 61.300 0.297 0.000 1.067 29 I CB 2.068 40.263 38.000 0.325 0.000 1.233 29 I HN 0.841 nan 8.210 nan 0.000 0.431 30 T N 2.886 117.656 114.554 0.360 0.000 2.940 30 T HA 0.799 5.149 4.350 0.000 0.000 0.288 30 T C -0.948 174.022 174.700 0.450 0.000 1.033 30 T CA -0.555 61.697 62.100 0.254 0.000 1.033 30 T CB 1.675 70.640 68.868 0.162 0.000 1.079 30 T HN 0.800 nan 8.240 nan 0.000 0.496 31 W N 0.285 121.631 121.300 0.076 0.000 2.982 31 W HA 0.611 5.271 4.660 0.000 0.000 0.344 31 W C -1.585 174.955 176.519 0.035 0.000 1.215 31 W CA -0.654 56.741 57.345 0.084 0.000 1.182 31 W CB 0.320 29.843 29.460 0.104 0.000 1.437 31 W HN 0.955 nan 8.180 nan 0.000 0.570 32 T N -0.204 114.462 114.554 0.187 0.000 2.887 32 T HA 0.717 5.067 4.350 0.000 0.000 0.288 32 T C -1.015 173.813 174.700 0.214 0.000 1.021 32 T CA -0.584 61.535 62.100 0.032 0.000 1.000 32 T CB 1.641 70.529 68.868 0.034 0.000 1.034 32 T HN 1.036 nan 8.240 nan 0.000 0.467 33 S N 1.537 117.308 115.700 0.118 0.000 2.536 33 S HA 0.591 5.061 4.470 0.000 0.000 0.287 33 S C -2.130 172.526 174.600 0.093 0.000 1.101 33 S CA -1.622 56.686 58.200 0.179 0.000 0.950 33 S CB 1.545 64.890 63.200 0.242 0.000 1.056 33 S HN 0.513 nan 8.310 nan 0.000 0.481 34 P HA 0.004 nan 4.420 nan 0.000 0.216 34 P C -0.434 176.898 177.300 0.053 0.000 1.153 34 P CA 1.239 64.374 63.100 0.059 0.000 0.848 34 P CB 0.059 31.793 31.700 0.056 0.000 0.787 35 K N -2.115 118.326 120.400 0.067 0.000 2.469 35 K HA 0.399 4.719 4.320 0.000 0.000 0.268 35 K C -0.735 175.914 176.600 0.082 0.000 1.027 35 K CA -0.971 55.353 56.287 0.062 0.000 0.893 35 K CB 1.204 33.738 32.500 0.057 0.000 1.460 35 K HN -0.295 nan 8.250 nan 0.000 0.449 36 E N 1.924 122.170 120.200 0.076 0.000 2.299 36 E HA -0.003 4.347 4.350 0.000 0.000 0.272 36 E C -0.853 175.816 176.600 0.114 0.000 1.043 36 E CA 0.240 56.698 56.400 0.096 0.000 0.895 36 E CB 0.891 30.638 29.700 0.078 0.000 1.011 36 E HN 0.489 nan 8.360 nan 0.000 0.432 37 Q N 0.122 120.019 119.800 0.162 0.000 2.353 37 Q HA 0.415 4.755 4.340 0.000 0.000 0.275 37 Q C -1.074 175.081 176.000 0.258 0.000 1.029 37 Q CA -0.889 55.016 55.803 0.170 0.000 0.848 37 Q CB 1.095 29.918 28.738 0.141 0.000 1.390 37 Q HN 0.150 nan 8.270 nan 0.000 0.401 38 V N 3.511 123.547 119.914 0.204 0.000 2.637 38 V HA 0.415 4.535 4.120 0.000 0.000 0.296 38 V C -0.198 176.069 176.094 0.289 0.000 1.046 38 V CA 0.303 62.724 62.300 0.202 0.000 1.066 38 V CB -0.535 31.348 31.823 0.100 0.000 0.968 38 V HN 0.727 nan 8.190 nan 0.000 0.483 39 F N 1.392 121.376 119.950 0.057 0.000 2.754 39 F HA 0.755 5.282 4.527 0.000 0.000 0.320 39 F C -0.587 175.228 175.800 0.024 0.000 1.156 39 F CA -1.255 56.760 58.000 0.024 0.000 0.950 39 F CB 1.850 40.852 39.000 0.004 0.000 1.388 39 F HN 0.428 nan 8.300 nan 0.000 0.485 40 E N 2.093 122.319 120.200 0.043 0.000 2.171 40 E HA 0.353 4.703 4.350 0.000 0.000 0.271 40 E C -1.119 175.453 176.600 -0.047 0.000 0.916 40 E CA -1.012 55.333 56.400 -0.092 0.000 0.774 40 E CB 1.280 30.977 29.700 -0.005 0.000 1.128 40 E HN 0.580 nan 8.360 nan 0.000 0.403 41 M N 4.825 124.333 119.600 -0.153 0.000 2.235 41 M HA 0.197 4.677 4.480 0.000 0.000 0.351 41 M C -1.869 174.444 176.300 0.021 0.000 1.178 41 M CA -2.344 52.939 55.300 -0.029 0.000 1.143 41 M CB 0.644 33.124 32.600 -0.200 0.000 1.530 41 M HN 0.383 nan 8.290 nan 0.000 0.461 42 P HA 0.005 nan 4.420 nan 0.000 0.237 42 P C 0.874 178.161 177.300 -0.022 0.000 1.178 42 P CA 0.848 63.894 63.100 -0.090 0.000 0.766 42 P CB -0.119 31.410 31.700 -0.285 0.000 0.876 43 T N -3.776 110.830 114.554 0.087 0.000 3.122 43 T HA 0.578 4.928 4.350 0.000 0.000 0.250 43 T C 0.554 175.347 174.700 0.155 0.000 1.067 43 T CA 0.020 62.210 62.100 0.149 0.000 0.966 43 T CB -0.603 68.429 68.868 0.272 0.000 1.002 43 T HN 0.218 nan 8.240 nan 0.000 0.542 44 A N -0.677 122.214 122.820 0.119 0.000 2.435 44 A HA 0.470 4.790 4.320 0.000 0.000 0.686 44 A C 0.484 178.171 177.584 0.172 0.000 0.138 44 A CA -0.423 51.679 52.037 0.109 0.000 0.024 44 A CB -1.440 17.610 19.000 0.084 0.000 3.974 44 A HN 2.332 nan 8.150 nan 0.000 0.548 45 G N -0.297 108.563 108.800 0.100 0.000 2.699 45 G HA2 0.579 4.539 3.960 0.000 0.000 0.686 45 G HA3 0.579 4.539 3.960 0.000 0.000 0.686 45 G C 0.401 175.342 174.900 0.068 0.000 1.301 45 G CA 0.682 45.847 45.100 0.108 0.000 0.816 45 G HN 2.865 nan 8.290 nan 0.000 0.595 46 A N -0.060 122.779 122.820 0.032 0.000 2.371 46 A HA 1.015 5.335 4.320 0.000 0.000 0.257 46 A C 0.793 178.346 177.584 -0.051 0.000 1.089 46 A CA 1.169 53.174 52.037 -0.053 0.000 0.794 46 A CB 0.961 19.947 19.000 -0.023 0.000 1.029 46 A HN 2.644 nan 8.150 nan 0.000 0.488 47 A N 0.830 123.455 122.820 -0.324 0.000 2.566 47 A HA 0.693 5.013 4.320 0.000 0.000 0.292 47 A C -1.208 176.257 177.584 -0.199 0.000 1.112 47 A CA -0.461 51.373 52.037 -0.339 0.000 0.707 47 A CB 1.453 19.916 19.000 -0.894 0.000 1.302 47 A HN 1.227 nan 8.150 nan 0.000 0.409 48 V N 2.649 122.618 119.914 0.091 0.000 2.407 48 V HA 0.418 4.538 4.120 0.000 0.000 0.291 48 V C 0.200 176.535 176.094 0.401 0.000 1.018 48 V CA -0.306 62.141 62.300 0.246 0.000 0.842 48 V CB 1.179 33.093 31.823 0.151 0.000 0.996 48 V HN 0.985 nan 8.190 nan 0.000 0.426 49 M N 4.474 124.409 119.600 0.559 0.000 2.242 49 M HA 0.615 5.095 4.480 0.000 0.000 0.344 49 M C -0.078 176.338 176.300 0.194 0.000 1.140 49 M CA -0.053 55.495 55.300 0.412 0.000 1.160 49 M CB 0.566 33.409 32.600 0.406 0.000 1.491 49 M HN 0.340 nan 8.290 nan 0.000 0.459 50 R N 1.717 122.259 120.500 0.069 0.000 2.528 50 R HA 0.287 4.627 4.340 0.000 0.000 0.271 50 R C -0.555 175.745 176.300 0.000 0.000 1.056 50 R CA -0.570 55.543 56.100 0.022 0.000 1.117 50 R CB 0.570 30.854 30.300 -0.027 0.000 1.085 50 R HN 0.836 nan 8.270 nan 0.000 0.530 51 E N 0.412 120.619 120.200 0.012 0.000 2.344 51 E HA 0.313 4.663 4.350 0.000 0.000 0.270 51 E C 0.273 176.858 176.600 -0.025 0.000 1.021 51 E CA 0.614 57.021 56.400 0.011 0.000 0.887 51 E CB 0.429 30.141 29.700 0.019 0.000 0.997 51 E HN 0.700 nan 8.360 nan 0.000 0.429 52 G N 3.929 112.709 108.800 -0.033 0.000 2.443 52 G HA2 -0.239 3.721 3.960 0.000 0.000 0.209 52 G HA3 -0.239 3.721 3.960 0.000 0.000 0.209 52 G C -0.696 174.131 174.900 -0.123 0.000 1.176 52 G CA -0.173 44.893 45.100 -0.057 0.000 1.074 52 G HN 0.660 nan 8.290 nan 0.000 0.577 53 E N 0.589 120.702 120.200 -0.145 0.000 2.227 53 E HA 0.552 4.902 4.350 0.000 0.000 0.282 53 E C -0.335 176.054 176.600 -0.352 0.000 1.015 53 E CA -0.506 55.760 56.400 -0.224 0.000 0.823 53 E CB 0.420 30.035 29.700 -0.141 0.000 1.081 53 E HN 0.446 nan 8.360 nan 0.000 0.396 54 N N 2.862 121.178 118.700 -0.640 0.000 2.319 54 N HA 0.504 5.244 4.740 0.000 0.000 0.305 54 N C -1.589 173.521 175.510 -0.668 0.000 1.103 54 N CA -0.675 51.873 53.050 -0.836 0.000 0.815 54 N CB 1.602 39.062 38.487 -1.710 0.000 1.288 54 N HN 0.283 nan 8.380 nan 0.000 0.493 55 L N 1.417 122.375 121.223 -0.442 0.000 2.436 55 L HA 0.733 5.073 4.340 0.000 0.000 0.268 55 L C -1.761 174.966 176.870 -0.240 0.000 0.974 55 L CA -0.664 53.997 54.840 -0.298 0.000 0.826 55 L CB 1.685 43.602 42.059 -0.237 0.000 1.291 55 L HN 0.353 nan 8.230 nan 0.000 0.406 56 V N 4.725 124.491 119.914 -0.246 0.000 2.841 56 V HA 0.520 4.640 4.120 0.000 0.000 0.310 56 V C -1.272 174.541 176.094 -0.468 0.000 1.090 56 V CA -0.607 61.533 62.300 -0.267 0.000 0.930 56 V CB 2.108 33.816 31.823 -0.192 0.000 1.014 56 V HN 0.614 nan 8.190 nan 0.000 0.425 57 Y N 2.982 123.084 120.300 -0.331 0.000 2.377 57 Y HA 0.754 5.304 4.550 0.000 0.000 0.339 57 Y C -0.344 175.338 175.900 -0.364 0.000 1.011 57 Y CA -0.544 57.429 58.100 -0.211 0.000 1.093 57 Y CB 1.763 40.171 38.460 -0.087 0.000 1.201 57 Y HN 0.494 nan 8.280 nan 0.000 0.455 58 F N -0.533 119.581 119.950 0.273 0.000 2.603 58 F HA 0.558 5.085 4.527 0.000 0.000 0.317 58 F C 0.767 176.705 175.800 0.230 0.000 1.066 58 F CA -1.072 57.043 58.000 0.191 0.000 0.941 58 F CB 2.084 41.150 39.000 0.109 0.000 1.291 58 F HN 0.545 nan 8.300 nan 0.000 0.472 59 A N 1.361 124.417 122.820 0.393 0.000 2.021 59 A HA 0.217 4.537 4.320 0.000 0.000 0.216 59 A C 0.609 178.349 177.584 0.261 0.000 1.163 59 A CA 0.713 52.921 52.037 0.285 0.000 0.676 59 A CB -0.070 19.038 19.000 0.181 0.000 0.818 59 A HN 0.675 nan 8.150 nan 0.000 0.453 60 R N -1.430 119.112 120.500 0.071 0.000 2.744 60 R HA 0.363 4.703 4.340 0.000 0.000 0.279 60 R C 0.331 176.229 176.300 -0.671 0.000 0.977 60 R CA -0.799 55.130 56.100 -0.285 0.000 0.906 60 R CB 1.409 31.596 30.300 -0.188 0.000 1.197 60 R HN 0.049 nan 8.270 nan 0.000 0.463 61 K N 1.761 121.456 120.400 -1.175 0.000 2.103 61 K HA -0.227 4.093 4.320 0.000 0.000 0.207 61 K C 1.456 177.783 176.600 -0.454 0.000 1.048 61 K CA 1.827 57.568 56.287 -0.910 0.000 0.930 61 K CB 0.216 32.333 32.500 -0.639 0.000 0.716 61 K HN 0.636 nan 8.250 nan 0.000 0.444 62 E N 0.471 120.446 120.200 -0.376 0.000 2.204 62 E HA -0.212 4.138 4.350 0.000 0.000 0.195 62 E C 1.807 178.207 176.600 -0.333 0.000 0.990 62 E CA 1.086 57.309 56.400 -0.295 0.000 0.821 62 E CB 0.154 29.719 29.700 -0.226 0.000 0.750 62 E HN 0.378 nan 8.360 nan 0.000 0.477 63 Q N -0.477 119.088 119.800 -0.391 0.000 2.123 63 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 63 Q C 2.381 177.956 176.000 -0.708 0.000 0.966 63 Q CA 1.366 56.807 55.803 -0.603 0.000 0.845 63 Q CB 0.013 28.305 28.738 -0.743 0.000 0.907 63 Q HN 0.399 nan 8.270 nan 0.000 0.439 64 C N 0.487 119.548 119.300 -0.398 0.000 2.436 64 C HA -0.117 4.343 4.460 0.000 0.000 0.277 64 C C 2.488 177.314 174.990 -0.273 0.000 1.241 64 C CA 0.634 59.566 59.018 -0.142 0.000 1.721 64 C CB -0.931 26.828 27.740 0.032 0.000 2.043 64 C HN 0.481 nan 8.230 nan 0.000 0.472 65 L N 1.011 122.045 121.223 -0.316 0.000 2.191 65 L HA -0.123 4.217 4.340 0.000 0.000 0.212 65 L C 2.743 179.408 176.870 -0.342 0.000 1.103 65 L CA 1.337 55.962 54.840 -0.359 0.000 0.769 65 L CB -0.613 41.236 42.059 -0.349 0.000 0.908 65 L HN 0.365 nan 8.230 nan 0.000 0.438 66 A N -0.136 122.486 122.820 -0.330 0.000 1.929 66 A HA -0.147 4.173 4.320 0.000 0.000 0.216 66 A C 2.192 179.599 177.584 -0.294 0.000 1.176 66 A CA 1.100 52.964 52.037 -0.288 0.000 0.628 66 A CB -0.471 18.363 19.000 -0.277 0.000 0.816 66 A HN 0.308 nan 8.150 nan 0.000 0.444 67 L N -0.245 120.777 121.223 -0.335 0.000 2.046 67 L HA -0.043 4.297 4.340 0.000 0.000 0.208 67 L C 2.626 179.243 176.870 -0.421 0.000 1.077 67 L CA 2.025 56.687 54.840 -0.297 0.000 0.747 67 L CB -0.596 41.347 42.059 -0.193 0.000 0.896 67 L HN 0.337 nan 8.230 nan 0.000 0.432 68 A N -0.401 122.101 122.820 -0.531 0.000 1.841 68 A HA -0.088 4.232 4.320 0.000 0.000 0.214 68 A C 2.459 179.752 177.584 -0.484 0.000 1.195 68 A CA 1.857 53.431 52.037 -0.771 0.000 0.611 68 A CB -1.347 16.905 19.000 -1.245 0.000 0.835 68 A HN 0.541 nan 8.150 nan 0.000 0.443 69 A N -1.598 121.004 122.820 -0.363 0.000 1.908 69 A HA -0.180 4.140 4.320 0.000 0.000 0.218 69 A C 2.087 179.560 177.584 -0.186 0.000 1.181 69 A CA 2.120 54.016 52.037 -0.235 0.000 0.627 69 A CB -0.399 18.480 19.000 -0.202 0.000 0.818 69 A HN 0.504 nan 8.150 nan 0.000 0.445 70 Q N -1.671 118.014 119.800 -0.191 0.000 2.396 70 Q HA 0.112 4.452 4.340 0.000 0.000 0.209 70 Q C 1.852 177.775 176.000 -0.128 0.000 0.906 70 Q CA 0.823 56.544 55.803 -0.138 0.000 0.927 70 Q CB 0.483 29.151 28.738 -0.117 0.000 1.069 70 Q HN 0.653 nan 8.270 nan 0.000 0.523 71 Q N -1.444 118.242 119.800 -0.190 0.000 2.477 71 Q HA 0.234 4.574 4.340 0.000 0.000 0.252 71 Q C 1.732 177.560 176.000 -0.287 0.000 0.869 71 Q CA 0.374 56.063 55.803 -0.189 0.000 0.969 71 Q CB 0.629 29.260 28.738 -0.179 0.000 1.144 71 Q HN 0.297 nan 8.270 nan 0.000 0.577 72 L N 0.397 121.389 121.223 -0.385 0.000 2.062 72 L HA 0.063 4.403 4.340 0.000 0.000 0.202 72 L C 2.514 179.302 176.870 -0.137 0.000 1.079 72 L CA 0.566 55.187 54.840 -0.364 0.000 0.755 72 L CB -0.490 41.272 42.059 -0.495 0.000 0.913 72 L HN 0.082 nan 8.230 nan 0.000 0.445 73 R N 0.316 120.771 120.500 -0.075 0.000 2.119 73 R HA -0.202 4.138 4.340 0.000 0.000 0.246 73 R C -0.124 176.160 176.300 -0.027 0.000 1.146 73 R CA 1.824 57.922 56.100 -0.004 0.000 0.962 73 R CB -1.923 28.363 30.300 -0.024 0.000 0.863 73 R HN 0.351 nan 8.270 nan 0.000 0.442 74 P HA -0.097 nan 4.420 nan 0.000 0.220 74 P C 0.556 177.841 177.300 -0.024 0.000 1.148 74 P CA 1.261 64.338 63.100 -0.038 0.000 0.803 74 P CB 0.005 31.676 31.700 -0.047 0.000 0.782 75 R N -0.385 120.094 120.500 -0.035 0.000 2.388 75 R HA 0.142 4.482 4.340 0.000 0.000 0.247 75 R C -0.037 176.267 176.300 0.007 0.000 0.931 75 R CA -0.067 56.024 56.100 -0.015 0.000 1.082 75 R CB -0.065 30.214 30.300 -0.035 0.000 1.135 75 R HN -0.050 nan 8.270 nan 0.000 0.525 76 K N 0.432 120.840 120.400 0.013 0.000 3.125 76 K HA -0.190 4.130 4.320 0.000 0.000 0.268 76 K C -0.686 175.947 176.600 0.054 0.000 1.078 76 K CA 0.901 57.208 56.287 0.034 0.000 0.775 76 K CB -1.961 30.558 32.500 0.031 0.000 1.253 76 K HN 0.329 nan 8.250 nan 0.000 0.486 77 I N 1.001 121.609 120.570 0.063 0.000 2.410 77 I HA 0.197 4.367 4.170 0.000 0.000 0.286 77 I C 0.790 177.017 176.117 0.184 0.000 1.009 77 I CA -0.530 60.834 61.300 0.108 0.000 1.111 77 I CB 1.296 39.328 38.000 0.053 0.000 1.262 77 I HN 0.100 nan 8.210 nan 0.000 0.443 78 N N 3.728 122.512 118.700 0.140 0.000 2.118 78 N HA -0.002 4.738 4.740 0.000 0.000 0.226 78 N C 0.118 175.557 175.510 -0.118 0.000 1.305 78 N CA 0.103 53.197 53.050 0.074 0.000 0.890 78 N CB 0.849 39.423 38.487 0.144 0.000 1.118 78 N HN 0.661 nan 8.380 nan 0.000 0.511 79 D N 0.503 120.901 120.400 -0.004 0.000 2.434 79 D HA -0.061 4.579 4.640 0.000 0.000 0.232 79 D C 0.280 176.628 176.300 0.081 0.000 1.166 79 D CA -0.522 53.461 54.000 -0.029 0.000 0.830 79 D CB -0.847 39.974 40.800 0.035 0.000 0.960 79 D HN 0.231 nan 8.370 nan 0.000 0.497 80 Y N -0.072 120.358 120.300 0.217 0.000 2.336 80 Y HA 0.539 5.089 4.550 0.000 0.000 0.331 80 Y C 0.154 176.178 175.900 0.207 0.000 1.211 80 Y CA -1.034 57.217 58.100 0.252 0.000 1.346 80 Y CB 0.788 39.369 38.460 0.201 0.000 1.271 80 Y HN -0.288 nan 8.280 nan 0.000 0.538 81 K N 4.129 124.777 120.400 0.413 0.000 2.426 81 K HA 0.640 4.960 4.320 0.000 0.000 0.251 81 K C -1.467 175.244 176.600 0.184 0.000 0.941 81 K CA -0.791 55.620 56.287 0.206 0.000 0.808 81 K CB 2.649 35.188 32.500 0.066 0.000 1.265 81 K HN 0.711 nan 8.250 nan 0.000 0.432 82 I N 2.851 123.430 120.570 0.015 0.000 2.436 82 I HA 0.358 4.528 4.170 0.000 0.000 0.289 82 I C -1.210 174.828 176.117 -0.131 0.000 1.010 82 I CA -0.909 60.443 61.300 0.085 0.000 1.098 82 I CB 1.025 39.139 38.000 0.191 0.000 1.266 82 I HN 0.466 nan 8.210 nan 0.000 0.434 83 Y N 4.143 124.537 120.300 0.158 0.000 2.524 83 Y HA 0.583 5.133 4.550 0.000 0.000 0.344 83 Y C 0.025 175.920 175.900 -0.007 0.000 1.012 83 Y CA -0.980 57.173 58.100 0.088 0.000 1.068 83 Y CB 1.459 39.942 38.460 0.038 0.000 1.249 83 Y HN 0.436 nan 8.280 nan 0.000 0.468 84 R N 2.702 123.217 120.500 0.025 0.000 2.294 84 R HA 0.704 5.044 4.340 0.000 0.000 0.319 84 R C -1.714 174.345 176.300 -0.403 0.000 0.984 84 R CA -0.328 55.505 56.100 -0.444 0.000 0.861 84 R CB 0.480 30.553 30.300 -0.378 0.000 1.104 84 R HN 0.809 nan 8.270 nan 0.000 0.451 85 I N 5.469 125.713 120.570 -0.544 0.000 2.418 85 I HA 0.306 4.476 4.170 0.000 0.000 0.287 85 I C -0.684 175.164 176.117 -0.448 0.000 1.008 85 I CA -0.710 60.402 61.300 -0.313 0.000 1.104 85 I CB 1.363 39.317 38.000 -0.077 0.000 1.264 85 I HN 0.507 nan 8.210 nan 0.000 0.438 86 F N 6.376 126.306 119.950 -0.033 0.000 2.370 86 F HA 0.357 4.885 4.527 0.000 0.000 0.319 86 F C -1.262 174.529 175.800 -0.016 0.000 1.129 86 F CA -1.674 56.311 58.000 -0.024 0.000 1.109 86 F CB 0.032 39.025 39.000 -0.011 0.000 1.262 86 F HN 0.313 nan 8.300 nan 0.000 0.534 87 P HA -0.162 nan 4.420 nan 0.000 0.218 87 P C 0.950 178.299 177.300 0.081 0.000 1.146 87 P CA 1.341 64.497 63.100 0.093 0.000 0.813 87 P CB 0.171 31.922 31.700 0.084 0.000 0.778 88 D N -1.339 119.128 120.400 0.113 0.000 2.126 88 D HA -0.132 4.508 4.640 0.000 0.000 0.190 88 D C 1.858 178.197 176.300 0.065 0.000 1.001 88 D CA 2.297 56.343 54.000 0.076 0.000 0.841 88 D CB -0.617 40.233 40.800 0.084 0.000 0.949 88 D HN 0.259 nan 8.370 nan 0.000 0.446 89 G N -0.203 108.653 108.800 0.094 0.000 2.421 89 G HA2 -0.213 3.747 3.960 0.000 0.000 0.188 89 G HA3 -0.213 3.747 3.960 0.000 0.000 0.188 89 G C 0.148 175.106 174.900 0.098 0.000 1.001 89 G CA 0.155 45.295 45.100 0.066 0.000 0.693 89 G HN 0.380 nan 8.290 nan 0.000 0.479 90 E N 1.746 122.034 120.200 0.147 0.000 2.585 90 E HA 0.317 4.667 4.350 0.000 0.000 0.252 90 E C -0.524 176.225 176.600 0.248 0.000 0.981 90 E CA 0.747 57.259 56.400 0.186 0.000 0.943 90 E CB 0.174 29.987 29.700 0.189 0.000 0.923 90 E HN 0.161 nan 8.360 nan 0.000 0.486 91 T N 4.053 118.708 114.554 0.168 0.000 2.792 91 T HA 0.403 4.753 4.350 0.000 0.000 0.280 91 T C -0.804 174.034 174.700 0.231 0.000 0.990 91 T CA -0.631 61.559 62.100 0.151 0.000 0.960 91 T CB 1.367 70.255 68.868 0.033 0.000 0.939 91 T HN 0.217 nan 8.240 nan 0.000 0.439 92 V N 4.366 124.450 119.914 0.285 0.000 2.531 92 V HA 0.422 4.542 4.120 0.000 0.000 0.301 92 V C -0.038 176.217 176.094 0.269 0.000 1.034 92 V CA -1.004 61.462 62.300 0.276 0.000 0.865 92 V CB 2.052 34.034 31.823 0.265 0.000 0.995 92 V HN 0.769 nan 8.190 nan 0.000 0.424 93 L N 6.071 127.401 121.223 0.178 0.000 2.367 93 L HA 0.393 4.733 4.340 0.000 0.000 0.275 93 L C 0.766 177.612 176.870 -0.040 0.000 1.129 93 L CA 0.319 55.074 54.840 -0.142 0.000 0.839 93 L CB 0.970 42.937 42.059 -0.154 0.000 1.133 93 L HN 0.883 nan 8.230 nan 0.000 0.453 94 I N 1.019 121.561 120.570 -0.046 0.000 4.526 94 I HA 0.289 4.459 4.170 0.000 0.000 0.330 94 I C 0.035 176.237 176.117 0.142 0.000 1.323 94 I CA -0.243 61.101 61.300 0.074 0.000 1.218 94 I CB 0.522 38.604 38.000 0.137 0.000 1.233 94 I HN 0.540 nan 8.210 nan 0.000 0.430 95 H N 2.163 121.216 119.070 -0.028 0.000 3.137 95 H HA 0.375 4.931 4.556 0.000 0.000 0.336 95 H C -3.229 172.133 175.328 0.057 0.000 1.055 95 H CA -1.216 54.860 56.048 0.047 0.000 1.349 95 H CB 2.687 32.506 29.762 0.096 0.000 1.939 95 H HN -0.181 nan 8.280 nan 0.000 0.487 96 P HA 0.018 nan 4.420 nan 0.000 0.269 96 P C 0.789 177.992 177.300 -0.162 0.000 1.263 96 P CA -0.001 62.875 63.100 -0.374 0.000 0.813 96 P CB 0.710 32.184 31.700 -0.376 0.000 0.868 97 K N 4.664 125.023 120.400 -0.068 0.000 2.071 97 K HA -0.237 4.083 4.320 0.000 0.000 0.217 97 K C 0.897 177.472 176.600 -0.041 0.000 1.054 97 K CA 2.493 58.771 56.287 -0.016 0.000 0.937 97 K CB -0.475 32.042 32.500 0.028 0.000 0.719 97 K HN 0.448 nan 8.250 nan 0.000 0.454 98 D N -2.564 117.801 120.400 -0.058 0.000 2.559 98 D HA 0.217 4.857 4.640 0.000 0.000 0.234 98 D C 0.935 177.177 176.300 -0.097 0.000 1.226 98 D CA 0.391 54.355 54.000 -0.060 0.000 0.830 98 D CB 0.168 40.945 40.800 -0.039 0.000 1.028 98 D HN 0.411 nan 8.370 nan 0.000 0.492 99 G N -0.685 108.029 108.800 -0.144 0.000 2.320 99 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 99 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 99 G C 0.097 174.826 174.900 -0.284 0.000 1.033 99 G CA 0.296 45.280 45.100 -0.193 0.000 0.620 99 G HN 0.436 nan 8.290 nan 0.000 0.517 100 V N 2.155 121.933 119.914 -0.226 0.000 2.435 100 V HA 0.606 4.726 4.120 0.000 0.000 0.290 100 V C 0.773 176.762 176.094 -0.176 0.000 1.030 100 V CA -0.978 61.176 62.300 -0.244 0.000 0.881 100 V CB 1.348 33.097 31.823 -0.124 0.000 0.983 100 V HN 0.285 nan 8.190 nan 0.000 0.445 101 F N 5.901 125.764 119.950 -0.145 0.000 2.628 101 F HA 0.059 4.586 4.527 0.000 0.000 0.362 101 F C -0.526 175.230 175.800 -0.074 0.000 1.148 101 F CA -0.970 56.946 58.000 -0.140 0.000 1.352 101 F CB 0.737 39.682 39.000 -0.093 0.000 1.081 101 F HN 0.419 nan 8.300 nan 0.000 0.605 102 P HA -0.131 nan 4.420 nan 0.000 0.223 102 P C 0.608 177.960 177.300 0.087 0.000 1.151 102 P CA 1.295 64.462 63.100 0.111 0.000 0.787 102 P CB 0.154 31.928 31.700 0.122 0.000 0.788 103 E N 1.202 121.460 120.200 0.097 0.000 2.077 103 E HA -0.134 4.216 4.350 0.000 0.000 0.193 103 E C 0.864 177.497 176.600 0.056 0.000 0.989 103 E CA 1.091 57.525 56.400 0.058 0.000 0.800 103 E CB -0.609 29.116 29.700 0.041 0.000 0.746 103 E HN 0.501 nan 8.360 nan 0.000 0.452 104 K N 1.573 122.019 120.400 0.077 0.000 2.258 104 K HA 0.307 4.627 4.320 0.000 0.000 0.284 104 K C -0.158 176.460 176.600 0.031 0.000 1.051 104 K CA -0.537 55.780 56.287 0.049 0.000 0.923 104 K CB 1.640 34.171 32.500 0.052 0.000 1.046 104 K HN -0.181 nan 8.250 nan 0.000 0.474 105 V N 1.789 121.714 119.914 0.019 0.000 2.901 105 V HA -0.031 4.089 4.120 0.000 0.000 0.307 105 V C 0.129 176.225 176.094 0.003 0.000 1.084 105 V CA -0.379 61.928 62.300 0.011 0.000 1.184 105 V CB -0.213 31.614 31.823 0.007 0.000 0.941 105 V HN 0.925 nan 8.190 nan 0.000 0.493 106 N N 1.684 120.384 118.700 -0.000 0.000 2.369 106 N HA 0.306 5.046 4.740 0.000 0.000 0.287 106 N C -0.887 174.619 175.510 -0.007 0.000 1.067 106 N CA -0.724 52.320 53.050 -0.009 0.000 0.888 106 N CB 1.507 39.984 38.487 -0.017 0.000 1.616 106 N HN 0.599 nan 8.380 nan 0.000 0.482 107 K N 1.277 121.671 120.400 -0.009 0.000 2.380 107 K HA 0.358 4.678 4.320 0.000 0.000 0.267 107 K C 1.091 177.687 176.600 -0.007 0.000 0.990 107 K CA 0.899 57.182 56.287 -0.007 0.000 0.946 107 K CB 0.386 32.881 32.500 -0.008 0.000 0.937 107 K HN 0.881 nan 8.250 nan 0.000 0.491 108 G N 1.803 110.601 108.800 -0.004 0.000 2.308 108 G HA2 -0.269 3.691 3.960 0.000 0.000 0.221 108 G HA3 -0.269 3.691 3.960 0.000 0.000 0.221 108 G C -0.008 174.893 174.900 0.001 0.000 1.032 108 G CA -0.294 44.804 45.100 -0.003 0.000 0.623 108 G HN 0.504 nan 8.290 nan 0.000 0.506 109 R N 1.681 122.182 120.500 0.002 0.000 2.347 109 R HA 0.487 4.827 4.340 0.000 0.000 0.304 109 R C -0.177 176.128 176.300 0.008 0.000 1.072 109 R CA 0.047 56.151 56.100 0.006 0.000 0.980 109 R CB 0.666 30.970 30.300 0.008 0.000 0.986 109 R HN 0.465 nan 8.270 nan 0.000 0.448 110 E N 1.232 121.438 120.200 0.011 0.000 2.204 110 E HA 0.299 4.649 4.350 0.000 0.000 0.276 110 E C -0.612 175.996 176.600 0.013 0.000 0.974 110 E CA -0.781 55.626 56.400 0.011 0.000 0.815 110 E CB 1.724 31.432 29.700 0.012 0.000 1.119 110 E HN 0.596 nan 8.360 nan 0.000 0.393 111 A N 2.566 125.394 122.820 0.013 0.000 2.491 111 A HA 0.216 4.536 4.320 0.000 0.000 0.261 111 A C -0.182 177.412 177.584 0.016 0.000 1.101 111 A CA -0.246 51.799 52.037 0.014 0.000 0.772 111 A CB 0.017 19.025 19.000 0.013 0.000 1.043 111 A HN 0.343 nan 8.150 nan 0.000 0.501 112 V N 4.561 124.485 119.914 0.017 0.000 2.435 112 V HA 0.334 4.454 4.120 0.000 0.000 0.290 112 V C 0.211 176.316 176.094 0.018 0.000 1.030 112 V CA -0.657 61.654 62.300 0.019 0.000 0.881 112 V CB 1.027 32.862 31.823 0.021 0.000 0.983 112 V HN 1.034 nan 8.190 nan 0.000 0.445 113 N N 2.086 120.800 118.700 0.024 0.000 2.783 113 N HA -0.149 4.591 4.740 0.000 0.000 0.247 113 N C 0.075 175.600 175.510 0.025 0.000 1.089 113 N CA 0.791 53.857 53.050 0.027 0.000 0.690 113 N CB -0.752 37.742 38.487 0.012 0.000 0.991 113 N HN 0.661 nan 8.380 nan 0.000 0.552 114 S N 0.116 115.832 115.700 0.027 0.000 2.562 114 S HA 0.580 5.050 4.470 0.000 0.000 0.275 114 S C 0.517 175.137 174.600 0.033 0.000 1.281 114 S CA -0.516 57.698 58.200 0.024 0.000 1.045 114 S CB 2.230 65.442 63.200 0.019 0.000 0.962 114 S HN 0.128 nan 8.310 nan 0.000 0.503 115 V N 5.078 125.012 119.914 0.033 0.000 2.407 115 V HA 0.344 4.464 4.120 0.000 0.000 0.291 115 V C -1.931 174.180 176.094 0.027 0.000 1.018 115 V CA -1.646 60.678 62.300 0.040 0.000 0.842 115 V CB 1.425 33.282 31.823 0.058 0.000 0.996 115 V HN 0.758 nan 8.190 nan 0.000 0.426 116 P HA 0.194 nan 4.420 nan 0.000 0.232 116 P C -0.116 177.193 177.300 0.015 0.000 1.738 116 P CA 0.196 63.306 63.100 0.017 0.000 0.948 116 P CB 0.169 31.878 31.700 0.015 0.000 1.943 117 R N -0.298 120.212 120.500 0.017 0.000 2.828 117 R HA 0.247 4.587 4.340 0.000 0.000 0.280 117 R C -1.509 174.800 176.300 0.016 0.000 1.020 117 R CA -0.458 55.651 56.100 0.015 0.000 0.855 117 R CB 0.322 30.631 30.300 0.016 0.000 1.278 117 R HN 0.116 nan 8.270 nan 0.000 0.495 118 S N 1.115 116.823 115.700 0.013 0.000 2.601 118 S HA 0.238 4.708 4.470 0.000 0.000 0.271 118 S C 1.483 176.092 174.600 0.016 0.000 1.305 118 S CA -0.547 57.660 58.200 0.012 0.000 1.022 118 S CB 0.950 64.155 63.200 0.009 0.000 0.940 118 S HN 0.650 nan 8.310 nan 0.000 0.525 119 I N 2.026 122.606 120.570 0.017 0.000 2.248 119 I HA -0.096 4.074 4.170 0.000 0.000 0.248 119 I C 2.237 178.366 176.117 0.021 0.000 1.107 119 I CA 1.839 63.153 61.300 0.023 0.000 1.373 119 I CB -0.834 37.178 38.000 0.019 0.000 1.055 119 I HN 0.938 nan 8.210 nan 0.000 0.418 120 G N -0.367 108.441 108.800 0.014 0.000 2.535 120 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 120 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 120 G C 1.324 176.230 174.900 0.010 0.000 1.122 120 G CA 0.258 45.365 45.100 0.011 0.000 0.769 120 G HN 0.401 nan 8.290 nan 0.000 0.549 121 Q N 0.436 120.243 119.800 0.011 0.000 2.360 121 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 121 Q C 0.205 176.210 176.000 0.008 0.000 0.915 121 Q CA -0.270 55.538 55.803 0.009 0.000 0.943 121 Q CB -0.022 28.721 28.738 0.008 0.000 1.064 121 Q HN 0.338 nan 8.270 nan 0.000 0.511 122 N N 2.555 121.263 118.700 0.014 0.000 2.395 122 N HA 0.074 4.814 4.740 0.000 0.000 0.246 122 N C -2.285 173.223 175.510 -0.004 0.000 1.246 122 N CA -0.713 52.343 53.050 0.011 0.000 0.879 122 N CB -0.047 38.456 38.487 0.027 0.000 1.098 122 N HN -0.003 nan 8.380 nan 0.000 0.444 123 P HA 0.139 nan 4.420 nan 0.000 0.272 123 P C -0.361 176.922 177.300 -0.029 0.000 1.230 123 P CA -0.235 62.850 63.100 -0.024 0.000 0.788 123 P CB 0.572 32.251 31.700 -0.035 0.000 0.949 124 N N 2.113 120.796 118.700 -0.028 0.000 2.514 124 N HA 0.105 4.845 4.740 0.000 0.000 0.277 124 N C -1.685 173.797 175.510 -0.046 0.000 1.126 124 N CA -1.566 51.465 53.050 -0.031 0.000 0.978 124 N CB 0.261 38.732 38.487 -0.026 0.000 1.106 124 N HN 0.218 nan 8.380 nan 0.000 0.461 125 P HA -0.119 nan 4.420 nan 0.000 0.217 125 P C 0.900 178.149 177.300 -0.085 0.000 1.148 125 P CA 1.357 64.413 63.100 -0.073 0.000 0.828 125 P CB 0.306 31.967 31.700 -0.064 0.000 0.783 126 S N -0.607 115.052 115.700 -0.068 0.000 2.400 126 S HA -0.242 4.228 4.470 0.000 0.000 0.232 126 S C 1.868 176.427 174.600 -0.067 0.000 1.025 126 S CA 1.271 59.428 58.200 -0.071 0.000 0.993 126 S CB -0.972 62.201 63.200 -0.046 0.000 0.808 126 S HN 0.335 nan 8.310 nan 0.000 0.478 127 Q N 0.557 120.325 119.800 -0.054 0.000 2.230 127 Q HA 0.188 4.528 4.340 0.000 0.000 0.202 127 Q C 1.576 177.546 176.000 -0.051 0.000 0.963 127 Q CA 0.748 56.526 55.803 -0.042 0.000 0.866 127 Q CB -0.258 28.460 28.738 -0.033 0.000 0.931 127 Q HN 0.525 nan 8.270 nan 0.000 0.452 128 L N 0.299 121.477 121.223 -0.075 0.000 2.592 128 L HA 0.126 4.466 4.340 0.000 0.000 0.227 128 L C 0.167 176.968 176.870 -0.115 0.000 1.127 128 L CA -0.259 54.532 54.840 -0.082 0.000 0.884 128 L CB -0.054 41.948 42.059 -0.095 0.000 1.065 128 L HN -0.048 nan 8.230 nan 0.000 0.457 129 K N 1.113 121.410 120.400 -0.171 0.000 2.524 129 K HA -0.059 4.261 4.320 0.000 0.000 0.279 129 K C 0.535 176.990 176.600 -0.242 0.000 0.993 129 K CA 0.453 56.520 56.287 -0.367 0.000 1.030 129 K CB 0.113 32.335 32.500 -0.463 0.000 0.891 129 K HN 0.100 nan 8.250 nan 0.000 0.488 130 F N -1.543 118.399 119.950 -0.014 0.000 2.973 130 F HA -0.347 4.180 4.527 0.000 0.000 0.299 130 F C 1.232 177.024 175.800 -0.013 0.000 0.737 130 F CA 0.988 58.981 58.000 -0.011 0.000 1.151 130 F CB -1.941 37.054 39.000 -0.008 0.000 1.440 130 F HN 0.645 nan 8.300 nan 0.000 0.367 131 T N -2.371 112.234 114.554 0.085 0.000 2.922 131 T HA 0.692 5.042 4.350 0.000 0.000 0.281 131 T C 0.996 175.710 174.700 0.023 0.000 1.005 131 T CA -0.052 62.077 62.100 0.048 0.000 0.982 131 T CB 1.889 70.763 68.868 0.010 0.000 1.158 131 T HN 0.161 nan 8.240 nan 0.000 0.566 132 G N -0.290 108.514 108.800 0.006 0.000 3.453 132 G HA2 0.252 4.212 3.960 0.000 0.000 0.263 132 G HA3 0.252 4.212 3.960 0.000 0.000 0.263 132 G C 0.149 175.024 174.900 -0.041 0.000 1.060 132 G CA -0.568 44.528 45.100 -0.006 0.000 0.793 132 G HN 0.649 nan 8.290 nan 0.000 0.532 133 K N 0.594 120.959 120.400 -0.057 0.000 2.295 133 K HA 0.387 4.707 4.320 0.000 0.000 0.270 133 K C -0.264 176.238 176.600 -0.164 0.000 1.011 133 K CA -0.016 56.213 56.287 -0.097 0.000 0.953 133 K CB 0.802 33.254 32.500 -0.080 0.000 0.956 133 K HN -0.122 nan 8.250 nan 0.000 0.477 134 K N 2.018 122.254 120.400 -0.273 0.000 2.156 134 K HA 0.231 4.551 4.320 0.000 0.000 0.250 134 K C -2.028 174.284 176.600 -0.480 0.000 0.955 134 K CA -2.307 53.679 56.287 -0.501 0.000 0.855 134 K CB 1.100 33.010 32.500 -0.982 0.000 1.101 134 K HN 0.136 nan 8.250 nan 0.000 0.434 135 P HA -0.131 nan 4.420 nan 0.000 0.218 135 P C 0.184 177.398 177.300 -0.143 0.000 1.149 135 P CA 1.202 64.184 63.100 -0.197 0.000 0.817 135 P CB 0.025 31.679 31.700 -0.076 0.000 0.785 136 Y N -2.991 117.305 120.300 -0.006 0.000 2.461 136 Y HA 0.354 4.904 4.550 0.000 0.000 0.277 136 Y C 0.002 175.901 175.900 -0.001 0.000 1.182 136 Y CA -1.331 56.767 58.100 -0.003 0.000 1.276 136 Y CB -1.349 37.109 38.460 -0.003 0.000 1.087 136 Y HN -0.223 nan 8.280 nan 0.000 0.519 137 D N 3.435 123.745 120.400 -0.150 0.000 2.425 137 D HA 0.135 4.775 4.640 0.000 0.000 0.247 137 D C -1.721 174.584 176.300 0.008 0.000 1.147 137 D CA -1.244 52.731 54.000 -0.042 0.000 0.879 137 D CB 0.865 41.599 40.800 -0.111 0.000 1.179 137 D HN 0.170 nan 8.370 nan 0.000 0.456 138 P HA 0.000 nan 4.420 nan 0.000 0.216 138 P CA 0.000 63.117 63.100 0.029 0.000 0.800 138 P CB 0.000 31.718 31.700 0.029 0.000 0.726