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 1tom_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.334 61.300 0.056 0.000 1.566 16 I CB 0.000 38.018 38.000 0.030 0.000 1.214 17 V N 5.977 125.927 119.914 0.060 0.000 2.439 17 V HA 0.433 4.498 4.120 -0.091 0.000 0.282 17 V C 0.787 176.913 176.094 0.052 0.000 1.039 17 V CA -0.226 62.105 62.300 0.051 0.000 0.913 17 V CB 1.249 33.103 31.823 0.051 0.000 0.983 17 V HN 0.864 nan 8.190 nan 0.000 0.460 18 E N 1.701 121.924 120.200 0.040 0.000 2.637 18 E HA -0.177 4.119 4.350 -0.091 0.000 0.265 18 E C 0.560 177.184 176.600 0.040 0.000 1.073 18 E CA 0.957 57.378 56.400 0.035 0.000 0.778 18 E CB -1.169 28.553 29.700 0.037 0.000 1.362 18 E HN 0.977 nan 8.360 nan 0.000 0.413 19 G N -0.045 108.776 108.800 0.035 0.000 2.641 19 G HA2 0.699 4.605 3.960 -0.091 0.000 0.239 19 G HA3 0.699 4.605 3.960 -0.091 0.000 0.239 19 G C 0.018 174.927 174.900 0.015 0.000 1.402 19 G CA 0.410 45.527 45.100 0.029 0.000 1.046 19 G HN 0.359 nan 8.290 nan 0.000 0.565 20 S N -1.431 114.272 115.700 0.004 0.000 2.671 20 S HA 0.492 4.908 4.470 -0.091 0.000 0.277 20 S C -1.710 172.884 174.600 -0.010 0.000 1.165 20 S CA -0.870 57.331 58.200 0.002 0.000 0.822 20 S CB 1.873 65.077 63.200 0.007 0.000 1.150 20 S HN 0.350 nan 8.310 nan 0.000 0.479 21 D N 1.688 122.087 120.400 -0.002 0.000 2.425 21 D HA 0.518 5.103 4.640 -0.091 0.000 0.247 21 D C 0.564 176.873 176.300 0.014 0.000 1.147 21 D CA 0.381 54.381 54.000 -0.000 0.000 0.879 21 D CB 0.904 41.718 40.800 0.024 0.000 1.179 21 D HN 0.858 nan 8.370 nan 0.000 0.456 22 A N 2.880 125.707 122.820 0.012 0.000 2.425 22 A HA 0.136 4.402 4.320 -0.091 0.000 0.242 22 A C 0.520 178.158 177.584 0.091 0.000 1.077 22 A CA -0.288 51.761 52.037 0.019 0.000 0.781 22 A CB 0.228 19.215 19.000 -0.021 0.000 1.020 22 A HN 0.547 nan 8.150 nan 0.000 0.494 23 E N 0.299 120.497 120.200 -0.003 0.000 2.373 23 E HA 0.286 4.581 4.350 -0.091 0.000 0.263 23 E C -0.594 175.927 176.600 -0.131 0.000 1.073 23 E CA -0.200 56.170 56.400 -0.050 0.000 0.894 23 E CB 0.789 30.452 29.700 -0.061 0.000 1.008 23 E HN 0.544 nan 8.360 nan 0.000 0.420 24 I N 1.610 122.045 120.570 -0.224 0.000 2.710 24 I HA -0.021 4.095 4.170 -0.091 0.000 0.286 24 I C 1.455 177.503 176.117 -0.115 0.000 1.181 24 I CA 1.166 62.315 61.300 -0.252 0.000 1.430 24 I CB 0.350 38.205 38.000 -0.241 0.000 1.367 24 I HN 0.875 nan 8.210 nan 0.000 0.577 25 G N 4.920 113.680 108.800 -0.066 0.000 2.168 25 G HA2 -0.361 3.544 3.960 -0.091 0.000 0.263 25 G HA3 -0.361 3.544 3.960 -0.091 0.000 0.263 25 G C 0.970 175.715 174.900 -0.260 0.000 0.977 25 G CA 0.659 45.682 45.100 -0.129 0.000 0.659 25 G HN 0.684 nan 8.290 nan 0.000 0.533 26 M N 0.123 119.568 119.600 -0.259 0.000 2.319 26 M HA 0.161 4.587 4.480 -0.091 0.000 0.265 26 M C 0.656 176.614 176.300 -0.570 0.000 1.068 26 M CA 1.813 56.917 55.300 -0.328 0.000 1.118 26 M CB 0.217 32.685 32.600 -0.220 0.000 1.395 26 M HN 0.157 nan 8.290 nan 0.000 0.435 27 S N 1.180 116.488 115.700 -0.654 0.000 2.112 27 S HA 0.293 4.708 4.470 -0.091 0.000 0.151 27 S C -1.990 171.933 174.600 -1.129 0.000 1.723 27 S CA -0.997 56.544 58.200 -1.100 0.000 1.263 27 S CB 0.977 63.802 63.200 -0.626 0.000 1.194 27 S HN 0.307 nan 8.310 nan 0.000 0.419 28 P HA -0.016 nan 4.420 nan 0.000 0.234 28 P C 0.582 177.686 177.300 -0.327 0.000 1.167 28 P CA 0.516 63.286 63.100 -0.550 0.000 0.763 28 P CB -0.213 31.249 31.700 -0.398 0.000 0.835 29 W N -0.698 120.584 121.300 -0.030 0.000 3.197 29 W HA 0.366 4.977 4.660 -0.082 0.000 0.274 29 W C 0.703 177.242 176.519 0.033 0.000 1.297 29 W CA -0.554 56.786 57.345 -0.008 0.000 1.662 29 W CB -1.433 28.011 29.460 -0.026 0.000 1.106 29 W HN -0.146 nan 8.180 nan 0.000 0.663 30 Q N 2.208 122.003 119.800 -0.008 0.000 2.311 30 Q HA 0.327 4.612 4.340 -0.091 0.000 0.272 30 Q C -0.759 175.375 176.000 0.224 0.000 1.012 30 Q CA 0.172 56.040 55.803 0.107 0.000 0.891 30 Q CB 1.010 29.689 28.738 -0.098 0.000 1.201 30 Q HN 0.102 nan 8.270 nan 0.000 0.391 31 V N 5.361 125.449 119.914 0.291 0.000 2.769 31 V HA 0.482 4.548 4.120 -0.091 0.000 0.312 31 V C -0.409 175.919 176.094 0.389 0.000 1.061 31 V CA -0.930 61.547 62.300 0.294 0.000 0.931 31 V CB 1.977 33.935 31.823 0.224 0.000 1.010 31 V HN 0.959 nan 8.190 nan 0.000 0.433 32 M N 4.607 124.373 119.600 0.276 0.000 2.268 32 M HA 0.574 5.000 4.480 -0.091 0.000 0.344 32 M C -1.679 174.708 176.300 0.146 0.000 1.106 32 M CA -0.535 54.875 55.300 0.184 0.000 1.010 32 M CB 1.173 33.636 32.600 -0.228 0.000 1.649 32 M HN 0.516 nan 8.290 nan 0.000 0.443 33 L N 5.472 126.798 121.223 0.171 0.000 2.275 33 L HA 0.483 4.769 4.340 -0.091 0.000 0.288 33 L C -1.233 175.754 176.870 0.194 0.000 1.046 33 L CA -0.388 54.544 54.840 0.153 0.000 0.805 33 L CB 0.987 43.113 42.059 0.111 0.000 1.193 33 L HN 0.669 nan 8.230 nan 0.000 0.426 34 F N 4.129 124.072 119.950 -0.011 0.000 2.518 34 F HA 0.473 4.958 4.527 -0.070 0.000 0.323 34 F C 0.373 176.159 175.800 -0.024 0.000 1.129 34 F CA -0.654 57.327 58.000 -0.031 0.000 0.920 34 F CB 1.393 40.363 39.000 -0.050 0.000 1.160 34 F HN 0.414 nan 8.300 nan 0.000 0.440 35 R N 1.798 122.018 120.500 -0.467 0.000 2.811 35 R HA 0.386 4.672 4.340 -0.091 0.000 0.237 35 R C -0.225 175.767 176.300 -0.514 0.000 1.231 35 R CA -0.383 55.486 56.100 -0.385 0.000 1.070 35 R CB 0.393 30.506 30.300 -0.310 0.000 1.126 35 R HN 0.682 nan 8.270 nan 0.000 0.540 36 S N 2.455 118.069 115.700 -0.144 0.000 2.509 36 S HA 0.091 4.506 4.470 -0.091 0.000 0.287 36 S C -1.933 172.601 174.600 -0.109 0.000 1.248 36 S CA -0.945 57.187 58.200 -0.113 0.000 1.089 36 S CB 0.372 63.528 63.200 -0.073 0.000 0.900 36 S HN 0.368 nan 8.310 nan 0.000 0.496 37 P HA 0.065 nan 4.420 nan 0.000 0.271 37 P C -0.679 176.489 177.300 -0.219 0.000 1.218 37 P CA -0.475 62.550 63.100 -0.124 0.000 0.780 37 P CB 0.495 32.142 31.700 -0.090 0.000 0.901 38 Q N 2.454 122.116 119.800 -0.230 0.000 2.282 38 Q HA 0.021 4.307 4.340 -0.091 0.000 0.276 38 Q C 0.399 176.122 176.000 -0.462 0.000 1.198 38 Q CA 0.944 56.488 55.803 -0.431 0.000 0.943 38 Q CB -0.179 28.517 28.738 -0.069 0.000 1.275 38 Q HN 0.596 nan 8.270 nan 0.000 0.424 39 E N 0.891 120.648 120.200 -0.738 0.000 2.407 39 E HA 0.402 4.697 4.350 -0.091 0.000 0.279 39 E C -1.289 175.175 176.600 -0.227 0.000 1.012 39 E CA -1.051 55.169 56.400 -0.300 0.000 0.800 39 E CB 0.899 30.505 29.700 -0.157 0.000 1.276 39 E HN 0.292 nan 8.360 nan 0.000 0.452 40 L N 2.826 124.080 121.223 0.051 0.000 2.418 40 L HA 0.175 4.461 4.340 -0.091 0.000 0.274 40 L C -0.147 176.755 176.870 0.054 0.000 1.135 40 L CA 0.013 54.926 54.840 0.123 0.000 0.870 40 L CB 0.228 42.361 42.059 0.123 0.000 1.154 40 L HN 0.779 nan 8.230 nan 0.000 0.462 41 L N 4.011 125.266 121.223 0.053 0.000 2.130 41 L HA 0.169 4.455 4.340 -0.091 0.000 0.200 41 L C 0.463 177.378 176.870 0.074 0.000 1.075 41 L CA 0.373 55.236 54.840 0.037 0.000 0.768 41 L CB 0.053 42.118 42.059 0.011 0.000 0.933 41 L HN 0.631 nan 8.230 nan 0.000 0.451 42 c N -1.901 116.763 118.600 0.107 0.000 3.306 42 c HA 0.599 5.114 4.570 -0.091 0.000 0.335 42 c C 0.429 174.634 174.090 0.191 0.000 1.382 42 c CA -1.076 55.326 56.329 0.121 0.000 1.254 42 c CB 1.112 43.653 42.510 0.051 0.000 1.555 42 c HN 0.469 nan 8.230 nan 0.000 0.463 43 G N 0.168 109.091 108.800 0.206 0.000 2.535 43 G HA2 0.861 4.767 3.960 -0.091 0.000 0.303 43 G HA3 0.861 4.767 3.960 -0.091 0.000 0.303 43 G C -0.580 174.441 174.900 0.202 0.000 1.237 43 G CA 0.445 45.697 45.100 0.254 0.000 0.986 43 G HN 1.681 nan 8.290 nan 0.000 0.494 44 A N -1.137 121.814 122.820 0.219 0.000 2.483 44 A HA 0.815 5.080 4.320 -0.091 0.000 0.294 44 A C -0.445 177.274 177.584 0.226 0.000 1.077 44 A CA 0.191 52.348 52.037 0.201 0.000 0.633 44 A CB 0.870 19.981 19.000 0.186 0.000 1.318 44 A HN 2.152 nan 8.150 nan 0.000 0.455 45 S N -0.774 115.061 115.700 0.224 0.000 2.564 45 S HA 0.713 5.129 4.470 -0.091 0.000 0.274 45 S C -1.359 173.382 174.600 0.235 0.000 1.124 45 S CA -0.571 57.781 58.200 0.252 0.000 0.869 45 S CB 1.465 64.800 63.200 0.224 0.000 1.105 45 S HN 1.915 nan 8.310 nan 0.000 0.472 46 L N 2.880 124.255 121.223 0.252 0.000 2.257 46 L HA 0.595 4.881 4.340 -0.091 0.000 0.290 46 L C 0.384 177.359 176.870 0.175 0.000 1.044 46 L CA -0.516 54.454 54.840 0.217 0.000 0.810 46 L CB 0.663 42.843 42.059 0.201 0.000 1.193 46 L HN 0.872 nan 8.230 nan 0.000 0.425 47 I N 1.092 121.768 120.570 0.177 0.000 4.070 47 I HA 0.402 4.518 4.170 -0.091 0.000 0.328 47 I C 0.416 176.620 176.117 0.144 0.000 1.298 47 I CA 0.223 61.596 61.300 0.122 0.000 1.173 47 I CB 0.059 38.131 38.000 0.119 0.000 1.051 47 I HN 0.579 nan 8.210 nan 0.000 0.409 48 S N 0.326 116.169 115.700 0.237 0.000 2.727 48 S HA 0.208 4.624 4.470 -0.091 0.000 0.278 48 S C 0.194 175.026 174.600 0.387 0.000 1.186 48 S CA -0.035 58.344 58.200 0.299 0.000 0.836 48 S CB 0.987 64.383 63.200 0.327 0.000 1.186 48 S HN 0.269 nan 8.310 nan 0.000 0.499 49 D N 0.441 121.090 120.400 0.416 0.000 2.263 49 D HA -0.111 4.475 4.640 -0.091 0.000 0.208 49 D C 1.239 177.621 176.300 0.137 0.000 0.971 49 D CA 0.955 55.114 54.000 0.266 0.000 0.867 49 D CB -0.244 40.524 40.800 -0.054 0.000 0.929 49 D HN 0.576 nan 8.370 nan 0.000 0.492 50 R N -2.092 118.475 120.500 0.112 0.000 2.437 50 R HA 0.241 4.527 4.340 -0.091 0.000 0.257 50 R C -0.404 175.757 176.300 -0.231 0.000 0.927 50 R CA -0.283 55.754 56.100 -0.104 0.000 1.078 50 R CB 0.520 30.674 30.300 -0.243 0.000 1.161 50 R HN 0.066 nan 8.270 nan 0.000 0.529 51 W N 0.109 121.475 121.300 0.110 0.000 2.785 51 W HA 0.515 5.121 4.660 -0.090 0.000 0.333 51 W C -0.806 175.783 176.519 0.117 0.000 1.062 51 W CA -0.724 56.683 57.345 0.104 0.000 1.233 51 W CB 1.703 31.211 29.460 0.080 0.000 1.413 51 W HN -0.363 nan 8.180 nan 0.000 0.489 52 V N 4.471 124.603 119.914 0.364 0.000 2.680 52 V HA 0.483 4.549 4.120 -0.091 0.000 0.309 52 V C -0.981 175.287 176.094 0.290 0.000 1.052 52 V CA -1.078 61.387 62.300 0.276 0.000 0.908 52 V CB 1.754 33.698 31.823 0.202 0.000 1.001 52 V HN 0.351 nan 8.190 nan 0.000 0.431 53 L N 4.129 125.500 121.223 0.247 0.000 2.329 53 L HA 0.882 5.168 4.340 -0.091 0.000 0.279 53 L C -0.118 176.874 176.870 0.204 0.000 1.014 53 L CA 0.833 55.814 54.840 0.235 0.000 0.814 53 L CB 1.923 44.112 42.059 0.217 0.000 1.257 53 L HN 0.843 nan 8.230 nan 0.000 0.424 54 T N 2.824 117.488 114.554 0.184 0.000 2.681 54 T HA 0.812 5.108 4.350 -0.091 0.000 0.296 54 T C -1.288 173.468 174.700 0.094 0.000 1.157 54 T CA -0.066 62.113 62.100 0.132 0.000 1.025 54 T CB 1.207 70.136 68.868 0.101 0.000 1.441 54 T HN 0.867 nan 8.240 nan 0.000 0.504 55 A N 0.697 123.528 122.820 0.019 0.000 2.331 55 A HA 0.689 4.955 4.320 -0.091 0.000 0.283 55 A C 1.513 179.003 177.584 -0.155 0.000 1.142 55 A CA 0.266 52.284 52.037 -0.031 0.000 0.812 55 A CB 0.160 19.132 19.000 -0.047 0.000 1.074 55 A HN 1.206 nan 8.150 nan 0.000 0.497 56 A N 1.435 124.109 122.820 -0.243 0.000 2.024 56 A HA -0.179 4.087 4.320 -0.091 0.000 0.220 56 A C 1.769 179.129 177.584 -0.375 0.000 1.164 56 A CA 1.816 53.579 52.037 -0.456 0.000 0.643 56 A CB -0.970 17.373 19.000 -1.096 0.000 0.806 56 A HN 1.091 nan 8.150 nan 0.000 0.451 57 H N -2.088 116.855 119.070 -0.212 0.000 2.524 57 H HA -0.048 4.454 4.556 -0.090 0.000 0.282 57 H C 1.770 177.112 175.328 0.024 0.000 1.016 57 H CA 1.277 57.343 56.048 0.029 0.000 1.270 57 H CB -0.737 29.115 29.762 0.149 0.000 1.394 57 H HN 0.417 nan 8.280 nan 0.000 0.568 58 c N 1.205 119.570 118.600 -0.392 0.000 2.446 58 c HA 0.168 4.684 4.570 -0.091 0.000 0.279 58 c C 1.540 175.576 174.090 -0.089 0.000 1.366 58 c CA -0.039 56.145 56.329 -0.242 0.000 1.763 58 c CB -0.719 41.664 42.510 -0.211 0.000 1.929 58 c HN 0.346 nan 8.230 nan 0.000 0.509 59 L N -0.023 121.153 121.223 -0.079 0.000 2.335 59 L HA 0.464 4.749 4.340 -0.091 0.000 0.268 59 L C 0.733 177.584 176.870 -0.030 0.000 1.016 59 L CA -0.247 54.566 54.840 -0.045 0.000 0.805 59 L CB 1.020 43.056 42.059 -0.039 0.000 1.311 59 L HN 0.114 nan 8.230 nan 0.000 0.456 60 T N -3.639 110.890 114.554 -0.041 0.000 2.889 60 T HA 0.283 4.579 4.350 -0.091 0.000 0.278 60 T C 0.701 175.375 174.700 -0.043 0.000 0.995 60 T CA -0.628 61.446 62.100 -0.045 0.000 0.966 60 T CB 1.150 69.992 68.868 -0.044 0.000 1.237 60 T HN 0.498 nan 8.240 nan 0.000 0.591 61 E N 0.625 120.794 120.200 -0.051 0.000 2.110 61 E HA -0.083 4.212 4.350 -0.091 0.000 0.193 61 E C 1.913 178.492 176.600 -0.035 0.000 0.988 61 E CA 1.108 57.480 56.400 -0.047 0.000 0.804 61 E CB -0.255 29.408 29.700 -0.062 0.000 0.745 61 E HN 0.482 nan 8.360 nan 0.000 0.458 62 N N 0.908 119.587 118.700 -0.035 0.000 2.515 62 N HA -0.081 4.604 4.740 -0.091 0.000 0.185 62 N C 0.251 175.743 175.510 -0.030 0.000 1.109 62 N CA 0.668 53.700 53.050 -0.029 0.000 0.903 62 N CB 0.129 38.599 38.487 -0.029 0.000 0.969 62 N HN 0.183 nan 8.380 nan 0.000 0.450 63 D N 0.347 120.727 120.400 -0.034 0.000 2.347 63 D HA 0.125 4.711 4.640 -0.091 0.000 0.213 63 D C 0.530 176.805 176.300 -0.043 0.000 0.985 63 D CA 0.415 54.389 54.000 -0.042 0.000 0.879 63 D CB 0.606 41.379 40.800 -0.045 0.000 0.919 63 D HN 0.251 nan 8.370 nan 0.000 0.526 64 L N -0.397 120.813 121.223 -0.022 0.000 2.327 64 L HA 0.547 4.832 4.340 -0.091 0.000 0.258 64 L C -0.692 176.198 176.870 0.032 0.000 1.024 64 L CA -0.938 53.902 54.840 -0.001 0.000 0.825 64 L CB 2.328 44.391 42.059 0.007 0.000 1.386 64 L HN -0.333 nan 8.230 nan 0.000 0.417 65 L N 1.074 122.347 121.223 0.083 0.000 2.388 65 L HA 0.618 4.903 4.340 -0.091 0.000 0.264 65 L C -0.966 175.980 176.870 0.127 0.000 0.998 65 L CA -0.958 53.949 54.840 0.111 0.000 0.817 65 L CB 2.746 44.910 42.059 0.174 0.000 1.338 65 L HN 0.231 nan 8.230 nan 0.000 0.414 66 V N 2.914 122.883 119.914 0.091 0.000 2.370 66 V HA 0.412 4.478 4.120 -0.091 0.000 0.279 66 V C -0.161 175.973 176.094 0.068 0.000 1.029 66 V CA -0.427 61.927 62.300 0.090 0.000 0.870 66 V CB 1.430 33.301 31.823 0.080 0.000 0.984 66 V HN 0.640 nan 8.190 nan 0.000 0.451 67 R N 6.136 126.662 120.500 0.043 0.000 2.288 67 R HA 0.637 4.922 4.340 -0.091 0.000 0.326 67 R C -0.957 175.367 176.300 0.039 0.000 0.959 67 R CA -0.390 55.704 56.100 -0.011 0.000 0.834 67 R CB 1.519 31.728 30.300 -0.152 0.000 1.157 67 R HN 0.585 nan 8.270 nan 0.000 0.470 68 I N 0.631 121.240 120.570 0.065 0.000 2.525 68 I HA 0.400 4.516 4.170 -0.091 0.000 0.301 68 I C 1.106 177.278 176.117 0.091 0.000 0.992 68 I CA -0.518 60.846 61.300 0.108 0.000 1.162 68 I CB 1.950 40.026 38.000 0.127 0.000 1.332 68 I HN 0.884 nan 8.210 nan 0.000 0.458 69 G N 3.270 112.139 108.800 0.116 0.000 2.143 69 G HA2 -0.222 3.684 3.960 -0.091 0.000 0.249 69 G HA3 -0.222 3.684 3.960 -0.091 0.000 0.249 69 G C 0.100 175.039 174.900 0.065 0.000 0.981 69 G CA -0.308 44.854 45.100 0.103 0.000 0.665 69 G HN 0.610 nan 8.290 nan 0.000 0.528 70 K N -1.035 119.442 120.400 0.129 0.000 2.118 70 K HA 0.564 4.830 4.320 -0.091 0.000 0.264 70 K C 0.754 177.572 176.600 0.363 0.000 1.000 70 K CA -0.333 56.040 56.287 0.142 0.000 0.929 70 K CB 1.209 33.712 32.500 0.004 0.000 1.021 70 K HN 0.300 nan 8.250 nan 0.000 0.463 71 H N -0.157 119.007 119.070 0.156 0.000 2.258 71 H HA 0.110 4.600 4.556 -0.110 0.000 0.250 71 H C 0.127 175.639 175.328 0.306 0.000 0.908 71 H CA 0.330 56.499 56.048 0.202 0.000 1.096 71 H CB 0.460 30.240 29.762 0.031 0.000 1.422 71 H HN 0.467 nan 8.280 nan 0.000 0.469 72 S N 0.863 116.613 115.700 0.083 0.000 2.528 72 S HA 0.115 4.531 4.470 -0.091 0.000 0.277 72 S C 1.472 175.996 174.600 -0.127 0.000 1.297 72 S CA -0.342 57.840 58.200 -0.030 0.000 1.052 72 S CB 0.772 63.941 63.200 -0.052 0.000 0.917 72 S HN 0.542 nan 8.310 nan 0.000 0.492 73 R N 2.294 122.716 120.500 -0.130 0.000 2.080 73 R HA -0.102 4.183 4.340 -0.091 0.000 0.236 73 R C 1.916 178.016 176.300 -0.332 0.000 1.137 73 R CA 2.342 58.193 56.100 -0.415 0.000 0.943 73 R CB -0.813 29.443 30.300 -0.073 0.000 0.846 73 R HN 0.843 nan 8.270 nan 0.000 0.431 74 T N -1.401 113.057 114.554 -0.161 0.000 3.044 74 T HA 0.241 4.536 4.350 -0.091 0.000 0.250 74 T C 0.545 175.182 174.700 -0.104 0.000 1.081 74 T CA -0.432 61.601 62.100 -0.112 0.000 1.040 74 T CB 0.153 68.998 68.868 -0.039 0.000 0.962 74 T HN -0.025 nan 8.240 nan 0.000 0.506 75 R N 0.966 121.400 120.500 -0.111 0.000 2.459 75 R HA 0.474 4.759 4.340 -0.091 0.000 0.281 75 R C -0.303 175.946 176.300 -0.084 0.000 1.050 75 R CA -0.901 55.154 56.100 -0.074 0.000 1.055 75 R CB 0.409 30.668 30.300 -0.068 0.000 1.045 75 R HN 0.340 nan 8.270 nan 0.000 0.495 76 Y N 1.419 121.638 120.300 -0.135 0.000 2.488 76 Y HA 0.436 4.959 4.550 -0.046 0.000 0.385 76 Y C -0.115 175.717 175.900 -0.112 0.000 1.371 76 Y CA -0.729 57.284 58.100 -0.146 0.000 1.712 76 Y CB 0.807 39.195 38.460 -0.120 0.000 1.715 76 Y HN 0.552 nan 8.280 nan 0.000 0.607 77 R N 1.236 121.287 120.500 -0.748 0.000 2.647 77 R HA 0.193 4.479 4.340 -0.091 0.000 0.260 77 R C -0.897 175.254 176.300 -0.248 0.000 1.154 77 R CA 0.255 56.076 56.100 -0.464 0.000 1.029 77 R CB 0.101 30.302 30.300 -0.165 0.000 1.262 77 R HN 0.987 nan 8.270 nan 0.000 0.437 78 N N 2.137 120.741 118.700 -0.160 0.000 2.936 78 N HA -0.255 4.431 4.740 -0.091 0.000 0.236 78 N C 0.441 175.889 175.510 -0.103 0.000 0.930 78 N CA 1.389 54.388 53.050 -0.085 0.000 0.966 78 N CB -0.727 37.726 38.487 -0.056 0.000 1.090 78 N HN 0.502 nan 8.380 nan 0.000 0.592 79 I N 0.598 121.052 120.570 -0.192 0.000 3.393 79 I HA 0.007 4.122 4.170 -0.091 0.000 0.250 79 I C 1.137 177.173 176.117 -0.134 0.000 1.122 79 I CA -0.007 61.157 61.300 -0.227 0.000 1.484 79 I CB 0.113 37.858 38.000 -0.426 0.000 1.468 79 I HN 0.166 nan 8.210 nan 0.000 0.461 80 E N 2.806 122.895 120.200 -0.185 0.000 2.374 80 E HA 0.300 4.595 4.350 -0.091 0.000 0.260 80 E C -0.824 175.756 176.600 -0.032 0.000 1.101 80 E CA -0.449 55.889 56.400 -0.103 0.000 0.907 80 E CB 0.911 30.516 29.700 -0.158 0.000 1.014 80 E HN 0.110 nan 8.360 nan 0.000 0.427 81 K N 2.161 122.576 120.400 0.026 0.000 2.397 81 K HA 0.442 4.708 4.320 -0.091 0.000 0.253 81 K C -0.858 175.778 176.600 0.060 0.000 0.932 81 K CA -0.535 55.787 56.287 0.058 0.000 0.795 81 K CB 1.735 34.277 32.500 0.070 0.000 1.159 81 K HN 0.476 nan 8.250 nan 0.000 0.424 82 I N 1.622 122.233 120.570 0.067 0.000 2.412 82 I HA 0.330 4.446 4.170 -0.091 0.000 0.296 82 I C -0.274 175.868 176.117 0.041 0.000 0.987 82 I CA -0.543 60.786 61.300 0.049 0.000 1.180 82 I CB 1.991 40.017 38.000 0.043 0.000 1.340 82 I HN 0.498 nan 8.210 nan 0.000 0.455 83 S N 5.992 121.716 115.700 0.040 0.000 2.570 83 S HA 0.648 5.064 4.470 -0.091 0.000 0.286 83 S C -0.487 174.128 174.600 0.024 0.000 1.099 83 S CA -0.839 57.377 58.200 0.028 0.000 0.913 83 S CB 2.221 65.438 63.200 0.028 0.000 1.085 83 S HN 0.444 nan 8.310 nan 0.000 0.480 84 M N 1.993 121.597 119.600 0.007 0.000 2.444 84 M HA 0.506 4.932 4.480 -0.091 0.000 0.319 84 M C -1.040 175.250 176.300 -0.018 0.000 1.183 84 M CA -0.576 54.723 55.300 -0.001 0.000 1.032 84 M CB 0.731 33.326 32.600 -0.009 0.000 1.569 84 M HN 0.395 nan 8.290 nan 0.000 0.468 85 L N 0.808 122.016 121.223 -0.024 0.000 2.325 85 L HA 0.302 4.588 4.340 -0.091 0.000 0.279 85 L C 1.074 177.906 176.870 -0.063 0.000 1.054 85 L CA -0.159 54.653 54.840 -0.046 0.000 0.804 85 L CB 1.303 43.340 42.059 -0.037 0.000 1.200 85 L HN 0.824 nan 8.230 nan 0.000 0.436 86 E N 1.525 121.671 120.200 -0.091 0.000 2.127 86 E HA 0.015 4.311 4.350 -0.091 0.000 0.191 86 E C -0.058 176.474 176.600 -0.113 0.000 0.964 86 E CA 0.573 56.918 56.400 -0.092 0.000 0.832 86 E CB 0.692 30.329 29.700 -0.105 0.000 0.790 86 E HN 0.429 nan 8.360 nan 0.000 0.465 87 K N 0.002 120.311 120.400 -0.152 0.000 2.578 87 K HA 0.404 4.670 4.320 -0.091 0.000 0.269 87 K C -1.875 174.547 176.600 -0.297 0.000 0.941 87 K CA -0.373 55.756 56.287 -0.263 0.000 0.847 87 K CB 1.395 33.702 32.500 -0.320 0.000 1.397 87 K HN -0.000 nan 8.250 nan 0.000 0.422 88 I N 3.705 124.047 120.570 -0.380 0.000 2.493 88 I HA 0.418 4.534 4.170 -0.091 0.000 0.298 88 I C -0.995 174.863 176.117 -0.431 0.000 0.998 88 I CA -0.996 60.172 61.300 -0.220 0.000 1.137 88 I CB 1.319 39.258 38.000 -0.102 0.000 1.310 88 I HN 0.561 nan 8.210 nan 0.000 0.445 89 Y N 6.051 126.436 120.300 0.141 0.000 2.326 89 Y HA 0.512 5.007 4.550 -0.091 0.000 0.329 89 Y C -0.125 175.986 175.900 0.353 0.000 0.973 89 Y CA -0.541 57.681 58.100 0.204 0.000 1.162 89 Y CB 1.476 40.045 38.460 0.181 0.000 1.147 89 Y HN 0.267 nan 8.280 nan 0.000 0.456 90 I N 3.341 124.138 120.570 0.379 0.000 2.392 90 I HA 0.171 4.287 4.170 -0.091 0.000 0.295 90 I C 0.279 176.516 176.117 0.200 0.000 0.985 90 I CA -0.993 60.453 61.300 0.243 0.000 1.221 90 I CB 1.038 39.118 38.000 0.134 0.000 1.366 90 I HN 0.610 nan 8.210 nan 0.000 0.467 91 H N 8.679 127.546 119.070 -0.339 0.000 3.157 91 H HA 0.015 4.516 4.556 -0.091 0.000 0.299 91 H C -1.587 173.642 175.328 -0.164 0.000 0.961 91 H CA -0.921 54.679 56.048 -0.748 0.000 1.428 91 H CB 1.192 30.372 29.762 -0.970 0.000 1.459 91 H HN 0.373 nan 8.280 nan 0.000 0.566 92 P HA -0.121 nan 4.420 nan 0.000 0.221 92 P C 0.490 177.889 177.300 0.166 0.000 1.145 92 P CA 1.186 64.349 63.100 0.104 0.000 0.795 92 P CB 0.270 32.015 31.700 0.074 0.000 0.775 93 R N -1.283 119.399 120.500 0.304 0.000 2.552 93 R HA 0.127 4.413 4.340 -0.091 0.000 0.314 93 R C 0.263 176.624 176.300 0.101 0.000 1.041 93 R CA -0.702 55.508 56.100 0.184 0.000 1.076 93 R CB -0.419 29.975 30.300 0.157 0.000 1.290 93 R HN 0.180 nan 8.270 nan 0.000 0.563 94 Y N 1.835 122.153 120.300 0.031 0.000 2.620 94 Y HA 0.009 4.505 4.550 -0.090 0.000 0.330 94 Y C -0.055 175.843 175.900 -0.003 0.000 1.186 94 Y CA -0.711 57.381 58.100 -0.012 0.000 1.467 94 Y CB 0.276 38.775 38.460 0.065 0.000 1.262 94 Y HN -0.101 nan 8.280 nan 0.000 0.550 95 N N 8.400 126.878 118.700 -0.371 0.000 2.955 95 N HA 0.054 4.740 4.740 -0.091 0.000 0.242 95 N C -0.511 174.633 175.510 -0.609 0.000 1.123 95 N CA -0.762 51.980 53.050 -0.514 0.000 0.949 95 N CB -0.203 38.095 38.487 -0.316 0.000 1.214 95 N HN 0.809 nan 8.380 nan 0.000 0.504 96 W N 3.564 124.364 121.300 -0.834 0.000 2.423 96 W HA 0.205 4.811 4.660 -0.090 0.000 0.447 96 W C 0.831 177.160 176.519 -0.318 0.000 0.711 96 W CA -0.605 56.376 57.345 -0.607 0.000 2.283 96 W CB -0.646 28.475 29.460 -0.566 0.000 0.914 96 W HN 0.517 nan 8.180 nan 0.000 0.641 97 E N 3.068 123.074 120.200 -0.324 0.000 2.340 97 E HA -0.370 3.925 4.350 -0.091 0.000 0.246 97 E C 1.136 177.552 176.600 -0.305 0.000 1.077 97 E CA 3.148 59.386 56.400 -0.271 0.000 1.060 97 E CB -0.230 29.316 29.700 -0.256 0.000 0.935 97 E HN 0.473 nan 8.360 nan 0.000 0.495 98 N N -0.984 117.517 118.700 -0.332 0.000 2.240 98 N HA 0.063 4.749 4.740 -0.091 0.000 0.240 98 N C 0.158 175.393 175.510 -0.459 0.000 1.277 98 N CA 0.197 52.969 53.050 -0.464 0.000 0.873 98 N CB -0.017 38.251 38.487 -0.364 0.000 1.222 98 N HN 0.354 nan 8.380 nan 0.000 0.507 99 L N -0.045 121.015 121.223 -0.273 0.000 3.843 99 L HA -0.247 4.039 4.340 -0.091 0.000 0.411 99 L C -0.466 176.455 176.870 0.085 0.000 1.205 99 L CA 0.739 55.558 54.840 -0.035 0.000 0.945 99 L CB -1.758 40.303 42.059 0.003 0.000 1.929 99 L HN 0.274 nan 8.230 nan 0.000 0.934 100 D N 1.206 121.598 120.400 -0.013 0.000 2.414 100 D HA 0.227 4.813 4.640 -0.091 0.000 0.242 100 D C 0.958 177.285 176.300 0.044 0.000 1.129 100 D CA 0.301 54.313 54.000 0.020 0.000 0.885 100 D CB 0.481 41.250 40.800 -0.051 0.000 1.198 100 D HN 0.210 nan 8.370 nan 0.000 0.437 101 R N 1.337 121.834 120.500 -0.005 0.000 3.336 101 R HA -0.208 4.078 4.340 -0.091 0.000 0.260 101 R C -0.784 175.527 176.300 0.017 0.000 1.032 101 R CA 0.520 56.532 56.100 -0.147 0.000 0.693 101 R CB -1.733 28.284 30.300 -0.472 0.000 1.134 101 R HN 0.449 nan 8.270 nan 0.000 0.433 102 D N 1.413 121.891 120.400 0.131 0.000 2.455 102 D HA 0.333 4.919 4.640 -0.091 0.000 0.234 102 D C -0.096 176.199 176.300 -0.008 0.000 1.224 102 D CA 0.313 54.374 54.000 0.102 0.000 0.999 102 D CB 0.142 41.093 40.800 0.252 0.000 1.072 102 D HN 0.394 nan 8.370 nan 0.000 0.514 103 I N 1.108 121.611 120.570 -0.113 0.000 2.842 103 I HA 0.644 4.759 4.170 -0.091 0.000 0.297 103 I C -2.018 174.101 176.117 0.002 0.000 1.380 103 I CA -0.563 60.740 61.300 0.005 0.000 1.018 103 I CB 1.728 39.772 38.000 0.074 0.000 1.311 103 I HN 0.301 nan 8.210 nan 0.000 0.439 104 A N 6.882 129.816 122.820 0.191 0.000 2.589 104 A HA 0.778 5.044 4.320 -0.091 0.000 0.296 104 A C -2.187 175.639 177.584 0.403 0.000 1.062 104 A CA -0.474 51.751 52.037 0.314 0.000 0.686 104 A CB 1.639 20.719 19.000 0.133 0.000 1.282 104 A HN 0.615 nan 8.150 nan 0.000 0.404 105 L N 1.474 123.001 121.223 0.506 0.000 2.334 105 L HA 0.722 5.007 4.340 -0.091 0.000 0.276 105 L C -0.380 176.784 176.870 0.489 0.000 1.014 105 L CA -0.334 54.782 54.840 0.460 0.000 0.815 105 L CB 1.986 44.261 42.059 0.361 0.000 1.268 105 L HN 0.773 nan 8.230 nan 0.000 0.428 106 M N 3.081 122.944 119.600 0.438 0.000 2.197 106 M HA 0.339 4.764 4.480 -0.091 0.000 0.301 106 M C -0.856 175.518 176.300 0.123 0.000 0.987 106 M CA -0.739 54.709 55.300 0.247 0.000 0.921 106 M CB 2.110 34.798 32.600 0.148 0.000 1.569 106 M HN 0.193 nan 8.290 nan 0.000 0.431 107 K N 4.353 124.684 120.400 -0.115 0.000 2.284 107 K HA 0.484 4.749 4.320 -0.091 0.000 0.287 107 K C -1.218 175.181 176.600 -0.335 0.000 1.081 107 K CA -0.057 55.865 56.287 -0.609 0.000 0.910 107 K CB 0.291 32.465 32.500 -0.543 0.000 1.088 107 K HN 0.689 nan 8.250 nan 0.000 0.478 108 L N 4.880 125.916 121.223 -0.312 0.000 2.439 108 L HA 0.162 4.447 4.340 -0.091 0.000 0.269 108 L C 1.456 178.236 176.870 -0.150 0.000 1.179 108 L CA -0.234 54.511 54.840 -0.158 0.000 0.828 108 L CB 0.667 42.669 42.059 -0.094 0.000 1.106 108 L HN 0.733 nan 8.230 nan 0.000 0.467 109 K N 1.100 121.447 120.400 -0.089 0.000 2.147 109 K HA -0.035 4.230 4.320 -0.091 0.000 0.205 109 K C 0.103 176.665 176.600 -0.063 0.000 1.049 109 K CA 1.337 57.581 56.287 -0.071 0.000 0.936 109 K CB 0.149 32.623 32.500 -0.045 0.000 0.722 109 K HN 0.458 nan 8.250 nan 0.000 0.446 110 K N -0.122 120.245 120.400 -0.056 0.000 2.532 110 K HA 0.292 4.558 4.320 -0.091 0.000 0.265 110 K C -2.868 173.703 176.600 -0.047 0.000 0.948 110 K CA -2.111 54.148 56.287 -0.047 0.000 0.842 110 K CB 2.282 34.764 32.500 -0.030 0.000 1.392 110 K HN -0.289 nan 8.250 nan 0.000 0.436 111 P HA -0.026 nan 4.420 nan 0.000 0.265 111 P C -0.833 176.441 177.300 -0.044 0.000 1.193 111 P CA -0.484 62.583 63.100 -0.054 0.000 0.765 111 P CB 0.413 32.068 31.700 -0.076 0.000 0.823 112 V N 0.314 120.221 119.914 -0.011 0.000 2.686 112 V HA 0.684 4.750 4.120 -0.091 0.000 0.295 112 V C 0.302 176.356 176.094 -0.066 0.000 1.057 112 V CA -1.235 61.079 62.300 0.024 0.000 1.012 112 V CB 0.763 32.663 31.823 0.128 0.000 1.006 112 V HN 0.602 nan 8.190 nan 0.000 0.477 113 A N 3.781 126.582 122.820 -0.031 0.000 2.328 113 A HA 0.733 4.998 4.320 -0.091 0.000 0.284 113 A C -0.288 177.355 177.584 0.099 0.000 1.160 113 A CA -0.389 51.595 52.037 -0.089 0.000 0.818 113 A CB -0.094 18.889 19.000 -0.028 0.000 1.087 113 A HN 0.614 nan 8.150 nan 0.000 0.504 114 F N 1.533 121.517 119.950 0.057 0.000 2.440 114 F HA 0.507 4.978 4.527 -0.094 0.000 0.323 114 F C 1.358 177.202 175.800 0.074 0.000 1.192 114 F CA 0.042 58.090 58.000 0.081 0.000 1.252 114 F CB 0.740 39.803 39.000 0.104 0.000 1.214 114 F HN 0.796 nan 8.300 nan 0.000 0.578 115 S N -0.750 115.116 115.700 0.276 0.000 2.755 115 S HA 0.304 4.719 4.470 -0.091 0.000 0.286 115 S C 0.036 174.619 174.600 -0.030 0.000 1.207 115 S CA -0.720 57.546 58.200 0.111 0.000 0.892 115 S CB 1.062 64.341 63.200 0.131 0.000 1.240 115 S HN 0.328 nan 8.310 nan 0.000 0.525 116 D N 0.042 120.285 120.400 -0.262 0.000 2.263 116 D HA 0.044 4.629 4.640 -0.091 0.000 0.208 116 D C 0.679 176.611 176.300 -0.614 0.000 0.971 116 D CA 1.552 55.227 54.000 -0.542 0.000 0.867 116 D CB -0.285 39.991 40.800 -0.872 0.000 0.929 116 D HN 0.599 nan 8.370 nan 0.000 0.492 117 Y N -0.746 119.532 120.300 -0.038 0.000 2.481 117 Y HA 0.380 4.897 4.550 -0.054 0.000 0.247 117 Y C 0.593 176.464 175.900 -0.048 0.000 1.151 117 Y CA -0.250 57.809 58.100 -0.069 0.000 1.238 117 Y CB 0.871 39.300 38.460 -0.052 0.000 1.179 117 Y HN -0.204 nan 8.280 nan 0.000 0.524 118 I N 0.478 121.111 120.570 0.105 0.000 2.497 118 I HA 0.333 4.449 4.170 -0.091 0.000 0.284 118 I C -1.370 174.794 176.117 0.078 0.000 1.060 118 I CA -0.516 60.857 61.300 0.121 0.000 1.071 118 I CB 1.694 39.821 38.000 0.213 0.000 1.216 118 I HN 0.054 nan 8.210 nan 0.000 0.442 119 H N 7.207 126.170 119.070 -0.178 0.000 3.123 119 H HA 0.373 4.873 4.556 -0.092 0.000 0.346 119 H C -2.923 172.299 175.328 -0.176 0.000 1.138 119 H CA -0.868 54.949 56.048 -0.386 0.000 1.273 119 H CB 3.066 32.699 29.762 -0.215 0.000 1.926 119 H HN 0.212 nan 8.280 nan 0.000 0.524 120 P HA 0.084 nan 4.420 nan 0.000 0.275 120 P C -0.454 176.867 177.300 0.034 0.000 1.228 120 P CA -0.232 62.771 63.100 -0.162 0.000 0.786 120 P CB 1.760 33.306 31.700 -0.256 0.000 0.927 121 V N 3.122 123.024 119.914 -0.019 0.000 2.904 121 V HA 0.210 4.276 4.120 -0.091 0.000 0.305 121 V C 0.090 176.028 176.094 -0.261 0.000 1.067 121 V CA -0.351 61.700 62.300 -0.415 0.000 1.044 121 V CB 1.153 32.415 31.823 -0.934 0.000 1.050 121 V HN 0.716 nan 8.190 nan 0.000 0.475 122 C N 4.869 123.959 119.300 -0.349 0.000 2.443 122 C HA 0.502 4.908 4.460 -0.091 0.000 0.369 122 C C 0.139 175.095 174.990 -0.057 0.000 1.241 122 C CA -0.878 57.983 59.018 -0.263 0.000 2.413 122 C CB 0.168 27.532 27.740 -0.626 0.000 2.451 122 C HN 0.711 nan 8.230 nan 0.000 0.595 123 L N 4.137 125.420 121.223 0.099 0.000 2.295 123 L HA 0.401 4.687 4.340 -0.091 0.000 0.285 123 L C -1.865 175.215 176.870 0.351 0.000 1.035 123 L CA -1.330 53.634 54.840 0.206 0.000 0.806 123 L CB 1.372 43.522 42.059 0.151 0.000 1.214 123 L HN 0.474 nan 8.230 nan 0.000 0.426 124 P HA 0.115 nan 4.420 nan 0.000 0.274 124 P C -1.453 175.922 177.300 0.125 0.000 1.231 124 P CA -0.411 62.766 63.100 0.128 0.000 0.790 124 P CB 0.940 32.643 31.700 0.006 0.000 0.951 125 D N 0.332 120.681 120.400 -0.085 0.000 2.478 125 D HA 0.257 4.843 4.640 -0.091 0.000 0.263 125 D C 1.414 177.357 176.300 -0.595 0.000 1.153 125 D CA -0.852 53.083 54.000 -0.108 0.000 1.038 125 D CB 0.708 41.474 40.800 -0.057 0.000 1.120 125 D HN 0.202 nan 8.370 nan 0.000 0.564 126 R N -0.644 119.449 120.500 -0.678 0.000 2.091 126 R HA -0.200 4.086 4.340 -0.091 0.000 0.238 126 R C 1.380 177.353 176.300 -0.545 0.000 1.136 126 R CA 1.680 57.216 56.100 -0.941 0.000 0.959 126 R CB -0.055 30.068 30.300 -0.294 0.000 0.856 126 R HN 0.484 nan 8.270 nan 0.000 0.437 127 E N -0.271 119.729 120.200 -0.333 0.000 2.072 127 E HA -0.045 4.251 4.350 -0.091 0.000 0.191 127 E C 0.334 176.766 176.600 -0.280 0.000 0.985 127 E CA 1.126 57.381 56.400 -0.242 0.000 0.801 127 E CB -0.216 29.385 29.700 -0.164 0.000 0.750 127 E HN 0.157 nan 8.360 nan 0.000 0.452 128 T N 1.793 116.134 114.554 -0.356 0.000 2.765 128 T HA 0.164 4.460 4.350 -0.091 0.000 0.284 128 T C 0.907 175.387 174.700 -0.367 0.000 0.946 128 T CA 0.486 62.333 62.100 -0.422 0.000 1.185 128 T CB 0.038 68.492 68.868 -0.691 0.000 0.887 128 T HN 0.218 nan 8.240 nan 0.000 0.532 129 L N 0.944 122.107 121.223 -0.101 0.000 2.208 129 L HA -0.118 4.167 4.340 -0.091 0.000 0.478 129 L C 0.508 177.300 176.870 -0.129 0.000 0.724 129 L CA 0.137 54.975 54.840 -0.003 0.000 2.975 129 L CB -0.952 41.086 42.059 -0.036 0.000 0.837 129 L HN 0.435 nan 8.230 nan 0.000 0.703 130 L N 2.806 123.877 121.223 -0.253 0.000 2.423 130 L HA 0.332 4.618 4.340 -0.091 0.000 0.249 130 L C 0.294 176.937 176.870 -0.378 0.000 1.276 130 L CA 1.127 55.754 54.840 -0.356 0.000 1.199 130 L CB 0.064 41.874 42.059 -0.415 0.000 1.407 130 L HN 0.083 nan 8.230 nan 0.000 0.410 131 Q N 1.967 121.461 119.800 -0.510 0.000 2.375 131 Q HA 0.659 4.944 4.340 -0.091 0.000 0.271 131 Q C -0.186 175.537 176.000 -0.461 0.000 1.074 131 Q CA -0.983 54.461 55.803 -0.598 0.000 0.808 131 Q CB 2.050 30.142 28.738 -1.076 0.000 1.327 131 Q HN 0.545 nan 8.270 nan 0.000 0.441 132 A N 0.803 123.452 122.820 -0.285 0.000 2.567 132 A HA 0.357 4.623 4.320 -0.091 0.000 0.240 132 A C 1.236 178.766 177.584 -0.090 0.000 1.053 132 A CA 1.323 53.261 52.037 -0.164 0.000 0.755 132 A CB -0.659 18.267 19.000 -0.123 0.000 0.978 132 A HN 1.081 nan 8.150 nan 0.000 0.507 133 G N 0.744 109.538 108.800 -0.010 0.000 2.268 133 G HA2 -0.233 3.672 3.960 -0.091 0.000 0.240 133 G HA3 -0.233 3.672 3.960 -0.091 0.000 0.240 133 G C 0.113 175.144 174.900 0.217 0.000 1.010 133 G CA 0.422 45.574 45.100 0.087 0.000 0.618 133 G HN 0.813 nan 8.290 nan 0.000 0.516 134 Y N 1.829 122.099 120.300 -0.051 0.000 2.346 134 Y HA 0.573 5.069 4.550 -0.091 0.000 0.330 134 Y C 1.132 177.019 175.900 -0.022 0.000 1.178 134 Y CA -0.850 57.223 58.100 -0.044 0.000 1.331 134 Y CB 0.672 39.093 38.460 -0.064 0.000 1.253 134 Y HN 0.119 nan 8.280 nan 0.000 0.529 135 K N 1.455 121.913 120.400 0.097 0.000 2.110 135 K HA 0.668 4.933 4.320 -0.091 0.000 0.263 135 K C 0.283 176.881 176.600 -0.004 0.000 0.975 135 K CA -0.542 55.773 56.287 0.047 0.000 0.895 135 K CB 1.440 33.947 32.500 0.011 0.000 1.060 135 K HN 0.873 nan 8.250 nan 0.000 0.448 136 G N 0.946 109.672 108.800 -0.124 0.000 3.042 136 G HA2 0.559 4.464 3.960 -0.091 0.000 0.278 136 G HA3 0.559 4.464 3.960 -0.091 0.000 0.278 136 G C -1.445 173.077 174.900 -0.631 0.000 1.371 136 G CA -0.640 44.093 45.100 -0.613 0.000 1.009 136 G HN 0.514 nan 8.290 nan 0.000 0.523 137 R N -0.565 119.520 120.500 -0.691 0.000 2.575 137 R HA 0.617 4.902 4.340 -0.091 0.000 0.293 137 R C -1.657 174.478 176.300 -0.276 0.000 0.983 137 R CA -0.435 55.487 56.100 -0.296 0.000 0.887 137 R CB 2.162 32.419 30.300 -0.072 0.000 1.184 137 R HN 0.350 nan 8.270 nan 0.000 0.445 138 V N 3.104 122.963 119.914 -0.092 0.000 2.555 138 V HA 0.541 4.607 4.120 -0.091 0.000 0.302 138 V C -0.096 176.008 176.094 0.017 0.000 1.038 138 V CA -0.648 61.678 62.300 0.043 0.000 0.887 138 V CB 1.862 33.803 31.823 0.197 0.000 0.991 138 V HN 0.994 nan 8.190 nan 0.000 0.434 139 T N 0.421 114.981 114.554 0.008 0.000 2.916 139 T HA 0.974 5.270 4.350 -0.091 0.000 0.292 139 T C -0.151 174.476 174.700 -0.121 0.000 1.055 139 T CA -0.360 61.684 62.100 -0.092 0.000 1.009 139 T CB 2.175 70.948 68.868 -0.158 0.000 1.118 139 T HN 1.456 nan 8.240 nan 0.000 0.497 140 G N -0.508 108.140 108.800 -0.254 0.000 2.338 140 G HA2 0.386 4.292 3.960 -0.091 0.000 0.295 140 G HA3 0.386 4.292 3.960 -0.091 0.000 0.295 140 G C -1.141 173.595 174.900 -0.273 0.000 1.461 140 G CA -0.860 44.096 45.100 -0.240 0.000 0.817 140 G HN 0.676 nan 8.290 nan 0.000 0.556 141 W N 1.090 122.415 121.300 0.043 0.000 3.223 141 W HA 0.369 4.976 4.660 -0.089 0.000 0.389 141 W C 1.102 177.644 176.519 0.039 0.000 1.118 141 W CA -0.051 57.310 57.345 0.027 0.000 1.902 141 W CB 0.684 30.158 29.460 0.023 0.000 1.094 141 W HN 0.791 nan 8.180 nan 0.000 0.666 142 G N 1.324 110.248 108.800 0.207 0.000 2.588 142 G HA2 0.018 3.923 3.960 -0.091 0.000 0.278 142 G HA3 0.018 3.923 3.960 -0.091 0.000 0.278 142 G C 0.011 174.982 174.900 0.118 0.000 1.307 142 G CA -0.522 44.673 45.100 0.159 0.000 1.016 142 G HN -0.096 nan 8.290 nan 0.000 0.503 143 N N -0.577 118.182 118.700 0.099 0.000 2.356 143 N HA 0.009 4.695 4.740 -0.091 0.000 0.252 143 N C 1.357 176.907 175.510 0.066 0.000 1.241 143 N CA -0.009 53.088 53.050 0.077 0.000 0.861 143 N CB 0.958 39.485 38.487 0.068 0.000 1.075 143 N HN 0.328 nan 8.380 nan 0.000 0.461 144 L N 0.728 121.985 121.223 0.056 0.000 2.492 144 L HA 0.108 4.394 4.340 -0.091 0.000 0.223 144 L C 0.667 177.561 176.870 0.041 0.000 1.132 144 L CA 0.833 55.700 54.840 0.046 0.000 0.850 144 L CB -0.064 42.019 42.059 0.040 0.000 0.966 144 L HN 0.442 nan 8.230 nan 0.000 0.454 145 K N -0.667 119.758 120.400 0.042 0.000 2.556 145 K HA 0.243 4.509 4.320 -0.091 0.000 0.274 145 K C -0.609 176.014 176.600 0.038 0.000 0.966 145 K CA -0.679 55.629 56.287 0.036 0.000 0.865 145 K CB 2.632 35.150 32.500 0.030 0.000 1.444 145 K HN -0.166 nan 8.250 nan 0.000 0.433 151 Q N 1.352 121.181 119.800 0.048 0.000 2.266 151 Q HA 0.593 4.879 4.340 -0.091 0.000 0.261 151 Q C -2.388 173.651 176.000 0.064 0.000 0.985 151 Q CA -1.589 54.253 55.803 0.066 0.000 0.873 151 Q CB 2.640 31.420 28.738 0.071 0.000 1.306 151 Q HN 0.447 nan 8.270 nan 0.000 0.447 152 P HA 0.105 nan 4.420 nan 0.000 0.278 152 P C -0.437 176.905 177.300 0.071 0.000 1.258 152 P CA -0.429 62.711 63.100 0.066 0.000 0.811 152 P CB 1.451 33.189 31.700 0.063 0.000 1.063 153 S N -0.307 115.416 115.700 0.038 0.000 2.446 153 S HA 0.115 4.530 4.470 -0.091 0.000 0.225 153 S C 1.156 175.766 174.600 0.018 0.000 1.016 153 S CA 0.338 58.552 58.200 0.023 0.000 0.943 153 S CB -0.724 62.478 63.200 0.003 0.000 0.786 153 S HN 0.523 nan 8.310 nan 0.000 0.508 154 V N -1.392 118.516 119.914 -0.010 0.000 3.074 154 V HA 0.697 4.763 4.120 -0.091 0.000 0.314 154 V C -0.276 175.775 176.094 -0.071 0.000 1.117 154 V CA -1.707 60.514 62.300 -0.131 0.000 1.014 154 V CB 1.175 32.713 31.823 -0.474 0.000 1.057 154 V HN 0.191 nan 8.190 nan 0.000 0.438 155 L N 2.619 123.720 121.223 -0.204 0.000 2.578 155 L HA 0.229 4.514 4.340 -0.091 0.000 0.279 155 L C 0.243 176.931 176.870 -0.303 0.000 1.227 155 L CA 1.262 55.765 54.840 -0.562 0.000 0.900 155 L CB -0.049 41.644 42.059 -0.610 0.000 1.144 155 L HN 0.833 nan 8.230 nan 0.000 0.496 156 Q N 3.722 123.353 119.800 -0.282 0.000 2.248 156 Q HA 0.649 4.935 4.340 -0.091 0.000 0.263 156 Q C -1.078 174.840 176.000 -0.137 0.000 1.007 156 Q CA -0.557 55.162 55.803 -0.140 0.000 0.877 156 Q CB 2.277 30.973 28.738 -0.071 0.000 1.315 156 Q HN 0.569 nan 8.270 nan 0.000 0.454 157 V N 0.544 120.413 119.914 -0.075 0.000 2.888 157 V HA 0.780 4.845 4.120 -0.091 0.000 0.309 157 V C -1.636 174.452 176.094 -0.010 0.000 1.114 157 V CA -0.648 61.617 62.300 -0.058 0.000 0.940 157 V CB 2.366 34.146 31.823 -0.072 0.000 1.021 157 V HN 0.523 nan 8.190 nan 0.000 0.426 158 V N 5.575 125.495 119.914 0.011 0.000 2.932 158 V HA 0.670 4.736 4.120 -0.091 0.000 0.307 158 V C -1.344 174.778 176.094 0.047 0.000 1.147 158 V CA -0.664 61.667 62.300 0.051 0.000 0.951 158 V CB 2.695 34.567 31.823 0.083 0.000 1.031 158 V HN 1.006 nan 8.190 nan 0.000 0.426 159 N N 5.096 123.841 118.700 0.076 0.000 2.419 159 N HA 0.708 5.394 4.740 -0.091 0.000 0.277 159 N C -1.349 174.218 175.510 0.094 0.000 1.006 159 N CA -0.337 52.745 53.050 0.054 0.000 0.923 159 N CB 1.752 40.283 38.487 0.072 0.000 1.140 159 N HN 0.407 nan 8.380 nan 0.000 0.488 160 L N 3.396 124.625 121.223 0.011 0.000 2.431 160 L HA 0.554 4.840 4.340 -0.091 0.000 0.266 160 L C -2.338 174.486 176.870 -0.077 0.000 0.978 160 L CA -2.084 52.716 54.840 -0.068 0.000 0.822 160 L CB 2.360 44.474 42.059 0.092 0.000 1.310 160 L HN 0.370 nan 8.230 nan 0.000 0.409 161 P HA 0.294 nan 4.420 nan 0.000 0.285 161 P C -0.170 177.105 177.300 -0.041 0.000 1.259 161 P CA -0.333 62.691 63.100 -0.128 0.000 0.794 161 P CB 0.976 32.539 31.700 -0.229 0.000 0.940 162 I N 2.345 122.926 120.570 0.018 0.000 2.692 162 I HA 0.062 4.177 4.170 -0.091 0.000 0.284 162 I C 0.646 176.703 176.117 -0.100 0.000 1.159 162 I CA 0.034 61.309 61.300 -0.042 0.000 1.423 162 I CB 0.535 38.471 38.000 -0.107 0.000 1.380 162 I HN 0.074 nan 8.210 nan 0.000 0.580 163 V N 5.162 124.985 119.914 -0.151 0.000 2.667 163 V HA 0.209 4.275 4.120 -0.091 0.000 0.308 163 V C -0.187 175.790 176.094 -0.196 0.000 1.048 163 V CA -0.928 61.234 62.300 -0.230 0.000 0.928 163 V CB 1.802 33.344 31.823 -0.467 0.000 1.004 163 V HN 0.621 nan 8.190 nan 0.000 0.444 164 E N 2.618 122.715 120.200 -0.171 0.000 2.529 164 E HA 0.016 4.311 4.350 -0.091 0.000 0.259 164 E C 1.178 177.711 176.600 -0.113 0.000 0.966 164 E CA 0.327 56.654 56.400 -0.122 0.000 0.937 164 E CB 0.193 29.835 29.700 -0.096 0.000 0.923 164 E HN 0.397 nan 8.360 nan 0.000 0.468 165 R N 4.104 124.569 120.500 -0.059 0.000 2.103 165 R HA -0.164 4.122 4.340 -0.091 0.000 0.242 165 R C -0.775 175.522 176.300 -0.004 0.000 1.142 165 R CA 1.533 57.625 56.100 -0.014 0.000 0.960 165 R CB -1.379 28.935 30.300 0.023 0.000 0.858 165 R HN 0.479 nan 8.270 nan 0.000 0.439 166 P HA -0.184 nan 4.420 nan 0.000 0.215 166 P C 1.539 178.837 177.300 -0.004 0.000 1.163 166 P CA 1.295 64.396 63.100 0.001 0.000 0.894 166 P CB -0.037 31.659 31.700 -0.006 0.000 0.791 167 V N -0.858 119.024 119.914 -0.053 0.000 2.343 167 V HA -0.277 3.789 4.120 -0.091 0.000 0.247 167 V C 2.568 178.600 176.094 -0.104 0.000 1.051 167 V CA 2.007 64.254 62.300 -0.087 0.000 1.036 167 V CB -1.500 30.213 31.823 -0.183 0.000 0.654 167 V HN 0.219 nan 8.190 nan 0.000 0.451 168 c N -0.453 118.061 118.600 -0.143 0.000 2.413 168 c HA -0.173 4.342 4.570 -0.091 0.000 0.276 168 c C 2.764 176.990 174.090 0.225 0.000 1.236 168 c CA 1.103 57.412 56.329 -0.033 0.000 1.735 168 c CB -0.935 41.543 42.510 -0.053 0.000 2.031 168 c HN 0.521 nan 8.230 nan 0.000 0.474 169 K N 0.510 121.003 120.400 0.156 0.000 2.097 169 K HA -0.138 4.128 4.320 -0.091 0.000 0.206 169 K C 1.035 177.718 176.600 0.138 0.000 1.049 169 K CA 1.407 57.789 56.287 0.158 0.000 0.933 169 K CB -0.256 32.304 32.500 0.100 0.000 0.717 169 K HN 0.406 nan 8.250 nan 0.000 0.442 170 D N -0.242 120.225 120.400 0.112 0.000 2.363 170 D HA -0.048 4.537 4.640 -0.091 0.000 0.226 170 D C 1.277 177.663 176.300 0.143 0.000 1.020 170 D CA 0.492 54.555 54.000 0.106 0.000 0.892 170 D CB 0.317 41.163 40.800 0.077 0.000 0.900 170 D HN 0.210 nan 8.370 nan 0.000 0.531 171 S N -1.973 113.853 115.700 0.209 0.000 2.524 171 S HA 0.117 4.533 4.470 -0.091 0.000 0.215 171 S C 0.848 175.582 174.600 0.224 0.000 0.986 171 S CA -0.300 58.050 58.200 0.250 0.000 0.911 171 S CB 0.788 64.236 63.200 0.414 0.000 0.805 171 S HN 0.051 nan 8.310 nan 0.000 0.501 172 T N 0.322 114.998 114.554 0.203 0.000 2.843 172 T HA 0.480 4.775 4.350 -0.091 0.000 0.302 172 T C -0.330 174.430 174.700 0.099 0.000 1.232 172 T CA -0.801 61.400 62.100 0.168 0.000 1.009 172 T CB 1.612 70.619 68.868 0.232 0.000 1.254 172 T HN 0.125 nan 8.240 nan 0.000 0.504 173 R N 1.345 121.876 120.500 0.052 0.000 2.334 173 R HA 0.377 4.663 4.340 -0.091 0.000 0.216 173 R C 0.395 176.675 176.300 -0.033 0.000 0.905 173 R CA 0.000 56.106 56.100 0.010 0.000 1.064 173 R CB 0.132 30.429 30.300 -0.005 0.000 1.046 173 R HN 0.505 nan 8.270 nan 0.000 0.508 174 I N 1.386 121.922 120.570 -0.057 0.000 2.532 174 I HA 0.117 4.232 4.170 -0.091 0.000 0.292 174 I C 0.704 176.758 176.117 -0.106 0.000 1.014 174 I CA -0.633 60.562 61.300 -0.174 0.000 1.340 174 I CB 1.028 38.769 38.000 -0.430 0.000 1.422 174 I HN -0.099 nan 8.210 nan 0.000 0.528 175 R N 5.641 126.065 120.500 -0.127 0.000 2.343 175 R HA 0.293 4.578 4.340 -0.091 0.000 0.326 175 R C -0.746 175.541 176.300 -0.022 0.000 1.055 175 R CA -0.369 55.693 56.100 -0.063 0.000 0.961 175 R CB 0.157 30.411 30.300 -0.077 0.000 0.978 175 R HN 0.452 nan 8.270 nan 0.000 0.443 176 I N 3.550 124.153 120.570 0.056 0.000 2.519 176 I HA 0.085 4.201 4.170 -0.091 0.000 0.287 176 I C 1.020 177.200 176.117 0.105 0.000 1.047 176 I CA 0.376 61.756 61.300 0.134 0.000 1.381 176 I CB 1.637 39.758 38.000 0.202 0.000 1.417 176 I HN 0.691 nan 8.210 nan 0.000 0.540 177 T N -0.294 114.334 114.554 0.124 0.000 2.883 177 T HA 0.321 4.616 4.350 -0.091 0.000 0.284 177 T C 0.434 175.199 174.700 0.108 0.000 1.041 177 T CA -0.752 61.396 62.100 0.081 0.000 1.007 177 T CB 1.333 70.227 68.868 0.044 0.000 1.220 177 T HN 0.458 nan 8.240 nan 0.000 0.552 178 D N 0.470 120.911 120.400 0.069 0.000 2.371 178 D HA 0.013 4.599 4.640 -0.091 0.000 0.221 178 D C 0.840 177.180 176.300 0.066 0.000 0.986 178 D CA 0.430 54.469 54.000 0.066 0.000 0.899 178 D CB -0.085 40.721 40.800 0.010 0.000 0.902 178 D HN 0.428 nan 8.370 nan 0.000 0.530 179 N N 0.116 118.865 118.700 0.080 0.000 2.314 179 N HA 0.091 4.777 4.740 -0.091 0.000 0.200 179 N C 0.120 175.772 175.510 0.235 0.000 1.135 179 N CA 0.234 53.348 53.050 0.106 0.000 0.835 179 N CB 0.546 39.057 38.487 0.040 0.000 0.989 179 N HN 0.275 nan 8.380 nan 0.000 0.478 180 M N 0.175 119.943 119.600 0.280 0.000 2.501 180 M HA 0.442 4.868 4.480 -0.091 0.000 0.293 180 M C -1.194 175.292 176.300 0.310 0.000 1.192 180 M CA -1.025 54.437 55.300 0.270 0.000 0.886 180 M CB 2.519 35.297 32.600 0.297 0.000 1.710 180 M HN -0.067 nan 8.290 nan 0.000 0.457 181 F N 0.203 120.214 119.950 0.101 0.000 2.629 181 F HA 0.926 5.398 4.527 -0.091 0.000 0.316 181 F C -0.854 174.836 175.800 -0.184 0.000 1.081 181 F CA -1.399 56.575 58.000 -0.043 0.000 0.954 181 F CB 0.919 39.818 39.000 -0.168 0.000 1.337 181 F HN 0.816 nan 8.300 nan 0.000 0.474 182 c N 1.731 120.169 118.600 -0.269 0.000 2.667 182 c HA 1.021 5.536 4.570 -0.091 0.000 0.323 182 c C -0.574 173.365 174.090 -0.251 0.000 1.214 182 c CA -0.095 55.864 56.329 -0.616 0.000 1.721 182 c CB 0.727 42.485 42.510 -1.254 0.000 2.275 182 c HN 1.534 nan 8.230 nan 0.000 0.491 183 A N 1.725 124.456 122.820 -0.149 0.000 2.488 183 A HA 0.718 4.984 4.320 -0.091 0.000 0.298 183 A C -1.540 176.123 177.584 0.131 0.000 1.044 183 A CA -0.423 51.608 52.037 -0.010 0.000 0.693 183 A CB 0.631 19.596 19.000 -0.059 0.000 1.272 183 A HN 0.900 nan 8.150 nan 0.000 0.402 184 Y N 1.727 122.138 120.300 0.185 0.000 2.336 184 Y HA 0.232 4.727 4.550 -0.092 0.000 0.331 184 Y C 1.643 177.666 175.900 0.205 0.000 1.211 184 Y CA -0.114 58.083 58.100 0.162 0.000 1.346 184 Y CB 0.994 39.508 38.460 0.090 0.000 1.271 184 Y HN 0.663 nan 8.280 nan 0.000 0.538 185 K N 1.434 122.061 120.400 0.379 0.000 2.288 185 K HA -0.060 4.206 4.320 -0.091 0.000 0.201 185 K C 0.185 176.893 176.600 0.181 0.000 1.048 185 K CA 0.481 56.952 56.287 0.308 0.000 0.956 185 K CB -0.237 32.400 32.500 0.228 0.000 0.746 185 K HN 0.692 nan 8.250 nan 0.000 0.461 186 K N 1.031 121.228 120.400 -0.339 0.000 2.675 186 K HA -0.269 3.996 4.320 -0.091 0.000 0.459 186 K C 0.451 176.726 176.600 -0.542 0.000 2.260 186 K CA 1.295 57.238 56.287 -0.572 0.000 1.686 186 K CB 0.025 31.912 32.500 -1.022 0.000 0.853 186 K HN 0.401 nan 8.250 nan 0.000 0.379 187 R N -0.022 120.307 120.500 -0.285 0.000 2.962 187 R HA 0.832 5.117 4.340 -0.091 0.000 0.256 187 R C -0.406 175.980 176.300 0.142 0.000 1.199 187 R CA -0.751 55.355 56.100 0.010 0.000 1.012 187 R CB 1.802 32.109 30.300 0.012 0.000 1.289 187 R HN 0.851 nan 8.270 nan 0.000 0.462 188 G N 0.133 109.037 108.800 0.174 0.000 2.312 188 G HA2 0.319 4.224 3.960 -0.091 0.000 0.347 188 G HA3 0.319 4.224 3.960 -0.091 0.000 0.347 188 G C -2.169 172.826 174.900 0.158 0.000 1.564 188 G CA -0.199 44.997 45.100 0.159 0.000 0.981 188 G HN 0.770 nan 8.290 nan 0.000 0.678 189 D N -0.944 119.532 120.400 0.127 0.000 2.710 189 D HA 0.719 5.305 4.640 -0.091 0.000 0.276 189 D C 0.223 176.596 176.300 0.122 0.000 1.267 189 D CA 0.619 54.695 54.000 0.127 0.000 0.772 189 D CB 1.501 42.351 40.800 0.082 0.000 1.299 189 D HN 1.208 nan 8.370 nan 0.000 0.421 190 A N 0.150 123.052 122.820 0.136 0.000 2.287 190 A HA 0.685 4.951 4.320 -0.091 0.000 0.273 190 A C 0.056 177.691 177.584 0.086 0.000 1.091 190 A CA -0.161 51.948 52.037 0.120 0.000 0.817 190 A CB 0.610 19.691 19.000 0.135 0.000 1.069 190 A HN 0.661 nan 8.150 nan 0.000 0.492 191 c N -0.714 117.939 118.600 0.088 0.000 3.335 191 c HA 0.546 5.061 4.570 -0.091 0.000 0.356 191 c C 0.028 174.175 174.090 0.094 0.000 1.570 191 c CA -0.526 55.851 56.329 0.080 0.000 1.271 191 c CB 0.951 43.504 42.510 0.071 0.000 1.873 191 c HN 1.011 nan 8.230 nan 0.000 0.439 192 E N -0.004 120.249 120.200 0.089 0.000 2.442 192 E HA 0.351 4.647 4.350 -0.091 0.000 0.262 192 E C 1.074 177.742 176.600 0.114 0.000 1.004 192 E CA 1.521 57.982 56.400 0.101 0.000 0.928 192 E CB 0.312 30.062 29.700 0.084 0.000 0.937 192 E HN 1.327 nan 8.360 nan 0.000 0.446 193 G N 4.327 113.205 108.800 0.130 0.000 2.241 193 G HA2 -0.258 3.648 3.960 -0.091 0.000 0.244 193 G HA3 -0.258 3.648 3.960 -0.091 0.000 0.244 193 G C 0.621 175.623 174.900 0.171 0.000 0.998 193 G CA 0.362 45.549 45.100 0.146 0.000 0.621 193 G HN 0.680 nan 8.290 nan 0.000 0.519 194 D N 1.038 121.532 120.400 0.157 0.000 2.348 194 D HA 0.182 4.767 4.640 -0.091 0.000 0.211 194 D C 1.334 177.734 176.300 0.167 0.000 0.998 194 D CA 0.688 54.783 54.000 0.158 0.000 0.873 194 D CB 0.061 40.942 40.800 0.135 0.000 0.925 194 D HN 0.356 nan 8.370 nan 0.000 0.524 195 S N -0.302 115.502 115.700 0.175 0.000 2.642 195 S HA 0.197 4.613 4.470 -0.091 0.000 0.308 195 S C 1.571 176.235 174.600 0.107 0.000 1.255 195 S CA 0.990 59.302 58.200 0.186 0.000 1.057 195 S CB 0.568 63.891 63.200 0.205 0.000 0.785 195 S HN 0.517 nan 8.310 nan 0.000 0.500 196 G N 2.404 111.270 108.800 0.110 0.000 2.225 196 G HA2 -0.192 3.714 3.960 -0.091 0.000 0.254 196 G HA3 -0.192 3.714 3.960 -0.091 0.000 0.254 196 G C 0.410 175.406 174.900 0.160 0.000 0.988 196 G CA 0.010 45.165 45.100 0.092 0.000 0.625 196 G HN 1.137 nan 8.290 nan 0.000 0.527 197 G N 0.609 109.521 108.800 0.186 0.000 2.599 197 G HA2 0.630 4.535 3.960 -0.091 0.000 0.264 197 G HA3 0.630 4.535 3.960 -0.091 0.000 0.264 197 G C -2.117 172.927 174.900 0.240 0.000 1.200 197 G CA -0.427 44.794 45.100 0.200 0.000 0.896 197 G HN 0.317 nan 8.290 nan 0.000 0.536 198 P HA 0.252 nan 4.420 nan 0.000 0.286 198 P C -1.392 176.063 177.300 0.259 0.000 1.269 198 P CA -0.383 62.860 63.100 0.238 0.000 0.787 198 P CB 1.330 33.149 31.700 0.199 0.000 0.920 199 F N 5.811 125.842 119.950 0.135 0.000 2.388 199 F HA 0.407 4.880 4.527 -0.090 0.000 0.358 199 F C -0.494 175.357 175.800 0.086 0.000 1.122 199 F CA -0.532 57.504 58.000 0.060 0.000 1.056 199 F CB 0.873 39.821 39.000 -0.086 0.000 1.155 199 F HN 0.203 nan 8.300 nan 0.000 0.461 200 V N 4.323 124.142 119.914 -0.159 0.000 3.046 200 V HA 0.754 4.820 4.120 -0.091 0.000 0.316 200 V C -0.776 175.326 176.094 0.013 0.000 1.104 200 V CA -1.014 61.301 62.300 0.025 0.000 1.006 200 V CB 2.130 34.002 31.823 0.083 0.000 1.058 200 V HN 0.865 nan 8.190 nan 0.000 0.440 201 M N 1.953 121.655 119.600 0.169 0.000 2.484 201 M HA 0.521 4.946 4.480 -0.091 0.000 0.289 201 M C -1.045 175.220 176.300 -0.059 0.000 1.206 201 M CA -0.512 54.821 55.300 0.056 0.000 0.892 201 M CB 2.845 35.454 32.600 0.016 0.000 1.712 201 M HN 0.797 nan 8.290 nan 0.000 0.462 202 K N 1.178 121.294 120.400 -0.473 0.000 2.263 202 K HA 0.419 4.684 4.320 -0.091 0.000 0.272 202 K C 0.171 176.541 176.600 -0.384 0.000 1.033 202 K CA -0.162 55.613 56.287 -0.852 0.000 0.884 202 K CB 1.563 33.187 32.500 -1.459 0.000 1.107 202 K HN 0.739 nan 8.250 nan 0.000 0.460 203 S N 3.757 119.347 115.700 -0.183 0.000 2.110 203 S HA -0.160 4.256 4.470 -0.091 0.000 0.152 203 S C 0.798 175.311 174.600 -0.144 0.000 1.404 203 S CA 1.245 59.383 58.200 -0.104 0.000 2.390 203 S CB -0.420 62.798 63.200 0.032 0.000 0.276 203 S HN 1.036 nan 8.310 nan 0.000 0.349 204 N N 0.544 119.235 118.700 -0.015 0.000 2.231 204 N HA -0.386 4.299 4.740 -0.091 0.000 0.232 204 N C 0.074 175.578 175.510 -0.010 0.000 1.357 204 N CA 1.243 54.297 53.050 0.005 0.000 0.795 204 N CB -1.547 36.969 38.487 0.049 0.000 1.266 204 N HN 0.669 nan 8.380 nan 0.000 0.616 205 N N -1.475 117.193 118.700 -0.054 0.000 2.828 205 N HA -0.175 4.511 4.740 -0.091 0.000 0.248 205 N C -0.856 174.573 175.510 -0.136 0.000 1.044 205 N CA 1.518 54.506 53.050 -0.103 0.000 0.851 205 N CB -0.591 37.862 38.487 -0.055 0.000 1.136 205 N HN 0.582 nan 8.380 nan 0.000 0.572 206 R N -0.971 119.465 120.500 -0.107 0.000 2.536 206 R HA 0.426 4.711 4.340 -0.091 0.000 0.279 206 R C -0.526 175.611 176.300 -0.271 0.000 1.001 206 R CA -0.543 55.464 56.100 -0.156 0.000 1.027 206 R CB 0.680 30.832 30.300 -0.248 0.000 1.096 206 R HN 0.097 nan 8.270 nan 0.000 0.502 207 W N 1.513 122.670 121.300 -0.239 0.000 2.351 207 W HA 0.281 4.890 4.660 -0.084 0.000 0.311 207 W C -0.523 175.692 176.519 -0.506 0.000 1.168 207 W CA 0.003 57.182 57.345 -0.277 0.000 1.200 207 W CB 0.557 29.812 29.460 -0.343 0.000 1.221 207 W HN 0.393 nan 8.180 nan 0.000 0.519 208 Y N 1.307 121.599 120.300 -0.013 0.000 2.393 208 Y HA 0.221 4.717 4.550 -0.089 0.000 0.341 208 Y C 0.162 176.036 175.900 -0.044 0.000 0.988 208 Y CA -1.308 56.757 58.100 -0.058 0.000 1.078 208 Y CB 1.848 40.283 38.460 -0.042 0.000 1.203 208 Y HN 0.300 nan 8.280 nan 0.000 0.453 209 Q N 3.409 123.259 119.800 0.083 0.000 2.361 209 Q HA 0.192 4.477 4.340 -0.091 0.000 0.250 209 Q C 0.062 176.184 176.000 0.205 0.000 1.023 209 Q CA -0.417 55.445 55.803 0.100 0.000 0.915 209 Q CB 0.597 29.363 28.738 0.047 0.000 1.238 209 Q HN 0.755 nan 8.270 nan 0.000 0.451 210 M N 1.797 121.548 119.600 0.252 0.000 2.394 210 M HA 0.249 4.675 4.480 -0.091 0.000 0.266 210 M C 0.810 177.312 176.300 0.337 0.000 1.098 210 M CA 0.653 56.084 55.300 0.218 0.000 1.149 210 M CB -0.267 32.408 32.600 0.126 0.000 1.369 210 M HN 0.557 nan 8.290 nan 0.000 0.450 211 G N -0.128 108.960 108.800 0.481 0.000 2.725 211 G HA2 0.728 4.634 3.960 -0.091 0.000 0.288 211 G HA3 0.728 4.634 3.960 -0.091 0.000 0.288 211 G C -1.468 173.665 174.900 0.388 0.000 1.399 211 G CA -0.619 44.763 45.100 0.469 0.000 0.859 211 G HN 0.129 nan 8.290 nan 0.000 0.479 212 I N 0.660 121.434 120.570 0.340 0.000 2.466 212 I HA 0.242 4.358 4.170 -0.091 0.000 0.289 212 I C -0.006 176.299 176.117 0.314 0.000 1.026 212 I CA -1.015 60.469 61.300 0.307 0.000 1.078 212 I CB 2.333 40.472 38.000 0.232 0.000 1.249 212 I HN 0.129 nan 8.210 nan 0.000 0.429 213 V N 5.356 125.461 119.914 0.318 0.000 2.506 213 V HA -0.072 3.994 4.120 -0.091 0.000 0.296 213 V C 0.930 177.075 176.094 0.084 0.000 1.004 213 V CA 0.846 63.206 62.300 0.100 0.000 1.150 213 V CB 0.560 32.492 31.823 0.182 0.000 0.911 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.348 121.003 115.700 -0.075 0.000 3.066 214 S HA 0.324 4.739 4.470 -0.091 0.000 0.235 214 S C 0.047 174.728 174.600 0.135 0.000 0.995 214 S CA 0.012 58.301 58.200 0.149 0.000 0.835 214 S CB 0.506 63.810 63.200 0.173 0.000 0.814 214 S HN 0.881 nan 8.310 nan 0.000 0.594 215 W N -0.308 120.912 121.300 -0.133 0.000 3.005 215 W HA 0.618 5.223 4.660 -0.091 0.000 0.343 215 W C -0.489 176.019 176.519 -0.019 0.000 1.243 215 W CA -0.522 56.751 57.345 -0.120 0.000 1.186 215 W CB 0.323 29.692 29.460 -0.152 0.000 1.453 215 W HN 0.520 nan 8.180 nan 0.000 0.575 216 G N 0.447 109.454 108.800 0.346 0.000 2.349 216 G HA2 0.453 4.359 3.960 -0.091 0.000 0.294 216 G HA3 0.453 4.359 3.960 -0.091 0.000 0.294 216 G C -2.139 172.918 174.900 0.260 0.000 1.380 216 G CA -0.861 44.384 45.100 0.241 0.000 0.811 216 G HN 0.543 nan 8.290 nan 0.000 0.519 220 c N 0.673 119.294 118.600 0.034 0.000 3.158 220 c HA 0.782 5.298 4.570 -0.091 0.000 0.228 220 c C 0.196 174.301 174.090 0.024 0.000 2.110 220 c CA -0.540 55.810 56.329 0.035 0.000 1.407 220 c CB -1.342 41.194 42.510 0.044 0.000 2.635 220 c HN 0.581 nan 8.230 nan 0.000 0.509 221 R N 0.226 120.710 120.500 -0.027 0.000 2.858 221 R HA 0.167 4.452 4.340 -0.091 0.000 0.252 221 R C -2.179 174.079 176.300 -0.071 0.000 1.063 221 R CA -0.606 55.474 56.100 -0.032 0.000 0.955 221 R CB 1.097 31.386 30.300 -0.019 0.000 1.259 221 R HN 0.213 nan 8.270 nan 0.000 0.477 222 D N 0.124 120.492 120.400 -0.052 0.000 2.389 222 D HA 0.340 4.925 4.640 -0.091 0.000 0.247 222 D C 1.187 177.436 176.300 -0.085 0.000 1.128 222 D CA 1.645 55.605 54.000 -0.068 0.000 0.884 222 D CB 0.923 41.708 40.800 -0.025 0.000 1.194 222 D HN 0.740 nan 8.370 nan 0.000 0.441 223 G N 1.150 109.862 108.800 -0.147 0.000 2.143 223 G HA2 -0.242 3.663 3.960 -0.091 0.000 0.248 223 G HA3 -0.242 3.663 3.960 -0.091 0.000 0.248 223 G C 0.203 174.976 174.900 -0.212 0.000 0.991 223 G CA 0.062 45.091 45.100 -0.118 0.000 0.689 223 G HN 0.349 nan 8.290 nan 0.000 0.522 224 K N -0.940 119.211 120.400 -0.415 0.000 2.340 224 K HA 0.802 5.068 4.320 -0.091 0.000 0.244 224 K C -0.844 175.369 176.600 -0.645 0.000 0.973 224 K CA -0.699 55.414 56.287 -0.290 0.000 0.828 224 K CB 1.738 34.186 32.500 -0.088 0.000 1.226 224 K HN 0.162 nan 8.250 nan 0.000 0.437 225 Y N -1.581 118.713 120.300 -0.009 0.000 2.609 225 Y HA 0.456 4.952 4.550 -0.091 0.000 0.342 225 Y C 0.691 176.434 175.900 -0.262 0.000 1.058 225 Y CA -1.072 56.932 58.100 -0.160 0.000 1.055 225 Y CB 2.010 40.280 38.460 -0.316 0.000 1.292 225 Y HN 0.677 nan 8.280 nan 0.000 0.476 226 G N 0.881 109.599 108.800 -0.137 0.000 2.372 226 G HA2 0.494 4.400 3.960 -0.091 0.000 0.283 226 G HA3 0.494 4.400 3.960 -0.091 0.000 0.283 226 G C -1.547 172.912 174.900 -0.736 0.000 1.177 226 G CA -0.168 44.743 45.100 -0.314 0.000 0.842 226 G HN 0.307 nan 8.290 nan 0.000 0.503 227 F N 0.585 119.975 119.950 -0.934 0.000 2.443 227 F HA 0.543 5.016 4.527 -0.091 0.000 0.335 227 F C -0.385 174.726 175.800 -1.149 0.000 1.104 227 F CA -0.391 56.968 58.000 -1.068 0.000 1.013 227 F CB 2.000 39.916 39.000 -1.806 0.000 1.136 227 F HN 0.336 nan 8.300 nan 0.000 0.470 228 Y N 0.047 119.958 120.300 -0.648 0.000 2.485 228 Y HA 0.402 4.897 4.550 -0.092 0.000 0.345 228 Y C 0.206 175.871 175.900 -0.392 0.000 0.998 228 Y CA -1.353 56.371 58.100 -0.627 0.000 1.059 228 Y CB 1.680 39.402 38.460 -1.231 0.000 1.234 228 Y HN 0.408 nan 8.280 nan 0.000 0.461 229 T N 2.605 117.181 114.554 0.037 0.000 2.853 229 T HA -0.047 4.248 4.350 -0.091 0.000 0.298 229 T C -0.220 174.643 174.700 0.273 0.000 0.978 229 T CA -0.059 62.137 62.100 0.161 0.000 1.152 229 T CB -0.215 68.763 68.868 0.182 0.000 0.914 229 T HN 0.452 nan 8.240 nan 0.000 0.539 230 H N 4.402 123.624 119.070 0.254 0.000 3.089 230 H HA 0.171 4.673 4.556 -0.090 0.000 0.262 230 H C 0.906 176.395 175.328 0.269 0.000 1.160 230 H CA -0.558 55.714 56.048 0.373 0.000 1.482 230 H CB 0.019 29.964 29.762 0.305 0.000 1.511 230 H HN 0.387 nan 8.280 nan 0.000 0.483 231 V N 6.131 126.307 119.914 0.437 0.000 2.343 231 V HA -0.264 3.802 4.120 -0.091 0.000 0.247 231 V C 2.202 178.506 176.094 0.349 0.000 1.051 231 V CA 1.724 64.232 62.300 0.348 0.000 1.036 231 V CB -0.891 31.112 31.823 0.300 0.000 0.654 231 V HN 0.615 nan 8.190 nan 0.000 0.451 232 F N 1.348 121.492 119.950 0.323 0.000 2.161 232 F HA -0.180 4.293 4.527 -0.091 0.000 0.300 232 F C 2.541 178.433 175.800 0.154 0.000 1.089 232 F CA 1.634 59.769 58.000 0.225 0.000 1.282 232 F CB -0.299 38.824 39.000 0.205 0.000 1.010 232 F HN -0.021 nan 8.300 nan 0.000 0.485 233 R N 0.260 120.698 120.500 -0.104 0.000 2.193 233 R HA -0.038 4.248 4.340 -0.091 0.000 0.229 233 R C 1.610 177.801 176.300 -0.182 0.000 1.110 233 R CA 1.022 56.934 56.100 -0.314 0.000 0.988 233 R CB -0.645 29.452 30.300 -0.338 0.000 0.871 233 R HN 0.377 nan 8.270 nan 0.000 0.458 234 L N 0.047 121.254 121.223 -0.027 0.000 2.818 234 L HA 0.185 4.470 4.340 -0.091 0.000 0.243 234 L C 1.995 178.956 176.870 0.151 0.000 1.185 234 L CA -0.060 54.840 54.840 0.100 0.000 0.988 234 L CB 0.163 42.318 42.059 0.160 0.000 1.292 234 L HN -0.070 nan 8.230 nan 0.000 0.519 235 K N 1.585 121.966 120.400 -0.032 0.000 2.097 235 K HA -0.170 4.096 4.320 -0.091 0.000 0.205 235 K C 2.017 178.613 176.600 -0.006 0.000 1.050 235 K CA 1.347 57.629 56.287 -0.009 0.000 0.938 235 K CB 0.235 32.681 32.500 -0.089 0.000 0.718 235 K HN 0.395 nan 8.250 nan 0.000 0.442 236 K N -0.812 119.569 120.400 -0.032 0.000 2.103 236 K HA -0.201 4.065 4.320 -0.091 0.000 0.207 236 K C 1.940 178.567 176.600 0.045 0.000 1.048 236 K CA 1.526 57.809 56.287 -0.006 0.000 0.930 236 K CB -0.666 31.831 32.500 -0.005 0.000 0.716 236 K HN 0.253 nan 8.250 nan 0.000 0.444 237 W N 2.159 123.440 121.300 -0.033 0.000 2.388 237 W HA 0.036 4.641 4.660 -0.092 0.000 0.294 237 W C 1.561 178.039 176.519 -0.067 0.000 1.212 237 W CA 1.002 58.320 57.345 -0.046 0.000 1.271 237 W CB -0.056 29.399 29.460 -0.008 0.000 1.126 237 W HN -0.065 nan 8.180 nan 0.000 0.535 238 I N 0.751 121.246 120.570 -0.124 0.000 2.127 238 I HA -0.389 3.726 4.170 -0.091 0.000 0.241 238 I C 2.544 178.393 176.117 -0.446 0.000 1.075 238 I CA 1.922 63.000 61.300 -0.371 0.000 1.334 238 I CB -0.808 37.146 38.000 -0.077 0.000 1.040 238 I HN 0.088 nan 8.210 nan 0.000 0.405 239 Q N 0.445 120.088 119.800 -0.261 0.000 2.084 239 Q HA -0.268 4.018 4.340 -0.091 0.000 0.202 239 Q C 2.238 178.070 176.000 -0.281 0.000 0.978 239 Q CA 1.601 57.264 55.803 -0.233 0.000 0.844 239 Q CB -0.178 28.486 28.738 -0.123 0.000 0.898 239 Q HN 0.389 nan 8.270 nan 0.000 0.426 240 K N 0.372 120.602 120.400 -0.283 0.000 2.026 240 K HA -0.146 4.119 4.320 -0.091 0.000 0.208 240 K C 1.978 178.362 176.600 -0.361 0.000 1.048 240 K CA 1.190 57.316 56.287 -0.268 0.000 0.929 240 K CB 0.032 32.412 32.500 -0.201 0.000 0.713 240 K HN 0.012 nan 8.250 nan 0.000 0.439 241 V N 1.406 120.987 119.914 -0.555 0.000 2.307 241 V HA -0.244 3.821 4.120 -0.091 0.000 0.245 241 V C 2.258 178.066 176.094 -0.477 0.000 1.045 241 V CA 1.729 63.708 62.300 -0.535 0.000 1.024 241 V CB -0.279 30.927 31.823 -1.028 0.000 0.651 241 V HN 0.326 nan 8.190 nan 0.000 0.449 242 I N 1.324 121.476 120.570 -0.696 0.000 2.202 242 I HA -0.231 3.885 4.170 -0.091 0.000 0.242 242 I C 2.178 178.124 176.117 -0.286 0.000 1.091 242 I CA 2.079 62.938 61.300 -0.734 0.000 1.368 242 I CB -0.512 36.960 38.000 -0.880 0.000 1.058 242 I HN 0.535 nan 8.210 nan 0.000 0.410 243 D N -0.394 119.854 120.400 -0.252 0.000 2.347 243 D HA -0.208 4.378 4.640 -0.091 0.000 0.215 243 D C 1.946 178.128 176.300 -0.198 0.000 0.976 243 D CA 0.459 54.362 54.000 -0.161 0.000 0.884 243 D CB -0.396 40.321 40.800 -0.138 0.000 0.915 243 D HN 0.337 nan 8.370 nan 0.000 0.526 244 Q N -1.264 118.345 119.800 -0.319 0.000 2.424 244 Q HA 0.075 4.361 4.340 -0.091 0.000 0.204 244 Q C 0.172 175.729 176.000 -0.739 0.000 0.933 244 Q CA 0.515 55.980 55.803 -0.565 0.000 0.929 244 Q CB 0.165 28.411 28.738 -0.821 0.000 1.037 244 Q HN 0.348 nan 8.270 nan 0.000 0.511 245 F N -1.623 118.303 119.950 -0.041 0.000 2.871 245 F HA 0.380 4.853 4.527 -0.090 0.000 0.344 245 F C 0.717 176.664 175.800 0.245 0.000 1.078 245 F CA 0.403 58.464 58.000 0.102 0.000 1.149 245 F CB 1.636 40.689 39.000 0.088 0.000 1.087 245 F HN 0.044 nan 8.300 nan 0.000 0.557 246 G N 0.000 109.053 108.800 0.421 0.000 5.446 246 G HA2 0.000 3.906 3.960 -0.091 0.000 0.244 246 G HA3 0.000 3.906 3.960 -0.091 0.000 0.244 246 G CA 0.000 45.339 45.100 0.399 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925