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 1d3p_1_B DATA FIRST_RESID 37 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKETXXX DATA SEQUENCE XXXXGQPSVL QVVNLPIVER PVcKDSTRIR ITDNMFcAGY KPDEGKRGDA DATA SEQUENCE cEGDSGGPFV MKSPFNNRWY QMGIVSWGEG cDRDGKYGFY THVFRLKKWI DATA SEQUENCE QKVIDQF 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 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.145 176.117 0.046 0.000 1.063 37 I CA 0.000 61.328 61.300 0.046 0.000 1.566 37 I CB 0.000 38.011 38.000 0.019 0.000 1.214 38 V N 4.872 124.819 119.914 0.055 0.000 2.398 38 V HA 0.447 4.574 4.120 0.012 0.000 0.286 38 V C 0.710 176.836 176.094 0.054 0.000 1.026 38 V CA -0.297 62.034 62.300 0.050 0.000 0.868 38 V CB 1.243 33.097 31.823 0.052 0.000 0.982 38 V HN 0.932 nan 8.190 nan 0.000 0.443 39 E N 2.617 122.842 120.200 0.041 0.000 2.694 39 E HA -0.160 4.197 4.350 0.012 0.000 0.272 39 E C 0.390 177.015 176.600 0.043 0.000 1.040 39 E CA 0.922 57.346 56.400 0.039 0.000 0.809 39 E CB -1.118 28.610 29.700 0.045 0.000 1.389 39 E HN 1.033 nan 8.360 nan 0.000 0.413 40 G N -0.966 107.854 108.800 0.034 0.000 2.828 40 G HA2 0.760 4.727 3.960 0.012 0.000 0.244 40 G HA3 0.760 4.727 3.960 0.012 0.000 0.244 40 G C -0.282 174.626 174.900 0.013 0.000 1.365 40 G CA 0.039 45.155 45.100 0.028 0.000 1.041 40 G HN 0.719 nan 8.290 nan 0.000 0.560 41 S N -1.252 114.449 115.700 0.002 0.000 2.651 41 S HA 0.502 4.979 4.470 0.012 0.000 0.279 41 S C -1.608 172.984 174.600 -0.013 0.000 1.148 41 S CA -0.845 57.355 58.200 -0.001 0.000 0.837 41 S CB 1.960 65.163 63.200 0.005 0.000 1.138 41 S HN 0.353 nan 8.310 nan 0.000 0.478 42 D N 1.592 121.989 120.400 -0.004 0.000 2.455 42 D HA 0.501 5.148 4.640 0.012 0.000 0.241 42 D C 0.509 176.817 176.300 0.013 0.000 1.138 42 D CA 0.521 54.521 54.000 -0.000 0.000 0.877 42 D CB 0.814 41.630 40.800 0.027 0.000 1.187 42 D HN 0.858 nan 8.370 nan 0.000 0.451 43 A N 2.733 125.566 122.820 0.021 0.000 2.304 43 A HA 0.264 4.591 4.320 0.012 0.000 0.271 43 A C 0.438 178.072 177.584 0.083 0.000 1.091 43 A CA -0.455 51.593 52.037 0.019 0.000 0.812 43 A CB 0.390 19.372 19.000 -0.031 0.000 1.056 43 A HN 0.548 nan 8.150 nan 0.000 0.489 44 E N 0.560 120.752 120.200 -0.013 0.000 2.349 44 E HA 0.260 4.618 4.350 0.012 0.000 0.262 44 E C -0.278 176.239 176.600 -0.139 0.000 1.088 44 E CA -0.612 55.755 56.400 -0.055 0.000 0.899 44 E CB 0.681 30.343 29.700 -0.063 0.000 1.044 44 E HN 0.466 nan 8.360 nan 0.000 0.420 45 I N 1.943 122.375 120.570 -0.229 0.000 2.683 45 I HA -0.063 4.115 4.170 0.012 0.000 0.286 45 I C 1.509 177.549 176.117 -0.128 0.000 1.175 45 I CA 1.100 62.230 61.300 -0.283 0.000 1.429 45 I CB -0.391 37.483 38.000 -0.211 0.000 1.371 45 I HN 0.956 nan 8.210 nan 0.000 0.569 46 G N 5.373 114.124 108.800 -0.081 0.000 2.168 46 G HA2 -0.357 3.610 3.960 0.012 0.000 0.263 46 G HA3 -0.357 3.610 3.960 0.012 0.000 0.263 46 G C 1.021 175.765 174.900 -0.260 0.000 0.977 46 G CA 0.659 45.687 45.100 -0.120 0.000 0.659 46 G HN 0.631 nan 8.290 nan 0.000 0.533 47 M N -0.017 119.427 119.600 -0.260 0.000 2.229 47 M HA 0.108 4.595 4.480 0.012 0.000 0.264 47 M C 0.742 176.685 176.300 -0.595 0.000 1.063 47 M CA 1.863 56.960 55.300 -0.338 0.000 1.114 47 M CB 0.169 32.628 32.600 -0.234 0.000 1.387 47 M HN 0.162 nan 8.290 nan 0.000 0.420 48 S N 0.496 115.800 115.700 -0.660 0.000 2.216 48 S HA 0.285 4.762 4.470 0.012 0.000 0.156 48 S C -1.997 171.975 174.600 -1.046 0.000 1.665 48 S CA -1.001 56.537 58.200 -1.103 0.000 1.262 48 S CB 1.074 63.893 63.200 -0.635 0.000 1.207 48 S HN 0.267 nan 8.310 nan 0.000 0.427 49 P HA 0.002 nan 4.420 nan 0.000 0.234 49 P C 0.607 177.727 177.300 -0.301 0.000 1.167 49 P CA 0.493 63.278 63.100 -0.524 0.000 0.763 49 P CB -0.196 31.290 31.700 -0.357 0.000 0.835 50 W N -0.783 120.509 121.300 -0.014 0.000 3.197 50 W HA 0.393 5.060 4.660 0.011 0.000 0.274 50 W C 0.639 177.187 176.519 0.049 0.000 1.297 50 W CA -0.611 56.737 57.345 0.005 0.000 1.662 50 W CB -1.455 27.998 29.460 -0.012 0.000 1.106 50 W HN -0.148 nan 8.180 nan 0.000 0.663 51 Q N 2.238 122.062 119.800 0.040 0.000 2.289 51 Q HA 0.306 4.653 4.340 0.012 0.000 0.273 51 Q C -0.718 175.430 176.000 0.247 0.000 1.029 51 Q CA 0.250 56.137 55.803 0.141 0.000 0.896 51 Q CB 0.888 29.601 28.738 -0.042 0.000 1.182 51 Q HN 0.111 nan 8.270 nan 0.000 0.385 52 V N 5.428 125.520 119.914 0.297 0.000 2.769 52 V HA 0.471 4.598 4.120 0.012 0.000 0.312 52 V C -0.380 175.930 176.094 0.360 0.000 1.061 52 V CA -0.927 61.545 62.300 0.287 0.000 0.931 52 V CB 1.930 33.883 31.823 0.218 0.000 1.010 52 V HN 0.944 nan 8.190 nan 0.000 0.433 53 M N 4.543 124.285 119.600 0.236 0.000 2.205 53 M HA 0.531 5.018 4.480 0.012 0.000 0.344 53 M C -1.590 174.785 176.300 0.125 0.000 1.085 53 M CA -0.537 54.857 55.300 0.156 0.000 1.001 53 M CB 1.065 33.545 32.600 -0.199 0.000 1.626 53 M HN 0.500 nan 8.290 nan 0.000 0.442 54 L N 5.755 127.066 121.223 0.147 0.000 2.260 54 L HA 0.419 4.766 4.340 0.012 0.000 0.289 54 L C -1.316 175.629 176.870 0.125 0.000 1.057 54 L CA -0.183 54.718 54.840 0.102 0.000 0.811 54 L CB 0.756 42.852 42.059 0.062 0.000 1.184 54 L HN 0.700 nan 8.230 nan 0.000 0.429 55 F N 4.314 124.210 119.950 -0.090 0.000 2.507 55 F HA 0.422 4.956 4.527 0.011 0.000 0.325 55 F C 0.294 176.008 175.800 -0.144 0.000 1.116 55 F CA -0.713 57.221 58.000 -0.110 0.000 0.930 55 F CB 1.431 40.372 39.000 -0.100 0.000 1.146 55 F HN 0.351 nan 8.300 nan 0.000 0.447 56 R N 5.043 125.178 120.500 -0.609 0.000 2.389 56 R HA 0.169 4.516 4.340 0.012 0.000 0.295 56 R C 1.087 177.149 176.300 -0.396 0.000 1.075 56 R CA -0.101 55.710 56.100 -0.481 0.000 1.005 56 R CB 1.176 31.205 30.300 -0.452 0.000 0.987 56 R HN 0.862 nan 8.270 nan 0.000 0.452 57 K N 0.756 121.050 120.400 -0.176 0.000 1.985 57 K HA -0.095 4.232 4.320 0.012 0.000 0.210 57 K C 0.465 177.019 176.600 -0.078 0.000 1.047 57 K CA 1.692 57.941 56.287 -0.064 0.000 0.932 57 K CB -0.016 32.466 32.500 -0.029 0.000 0.716 57 K HN 0.652 nan 8.250 nan 0.000 0.439 58 S N 1.110 116.760 115.700 -0.083 0.000 2.649 58 S HA 0.335 4.812 4.470 0.012 0.000 0.274 58 S C -2.836 171.735 174.600 -0.048 0.000 1.176 58 S CA -1.507 56.657 58.200 -0.060 0.000 0.988 58 S CB 1.891 65.075 63.200 -0.026 0.000 1.071 58 S HN -0.046 nan 8.310 nan 0.000 0.478 59 P HA 0.207 nan 4.420 nan 0.000 0.275 59 P C -0.785 176.407 177.300 -0.180 0.000 1.228 59 P CA -0.317 62.733 63.100 -0.084 0.000 0.786 59 P CB 0.439 32.101 31.700 -0.063 0.000 0.927 60 Q N 1.986 121.682 119.800 -0.174 0.000 2.263 60 Q HA 0.092 4.440 4.340 0.012 0.000 0.270 60 Q C 0.401 176.064 176.000 -0.562 0.000 1.104 60 Q CA 0.665 56.255 55.803 -0.355 0.000 0.909 60 Q CB 0.095 28.860 28.738 0.046 0.000 1.214 60 Q HN 0.549 nan 8.270 nan 0.000 0.400 61 E N 1.380 120.936 120.200 -1.074 0.000 2.407 61 E HA 0.383 4.741 4.350 0.012 0.000 0.279 61 E C -1.495 174.700 176.600 -0.675 0.000 1.012 61 E CA -1.054 54.947 56.400 -0.666 0.000 0.800 61 E CB 0.833 30.359 29.700 -0.289 0.000 1.276 61 E HN 0.300 nan 8.360 nan 0.000 0.452 62 L N 2.399 123.519 121.223 -0.172 0.000 2.360 62 L HA 0.246 4.593 4.340 0.012 0.000 0.276 62 L C -0.480 176.380 176.870 -0.017 0.000 1.121 62 L CA 0.202 55.056 54.840 0.024 0.000 0.845 62 L CB 0.406 42.531 42.059 0.110 0.000 1.143 62 L HN 0.834 nan 8.230 nan 0.000 0.452 63 L N 3.787 125.008 121.223 -0.003 0.000 2.445 63 L HA 0.307 4.654 4.340 0.012 0.000 0.207 63 L C 0.363 177.292 176.870 0.099 0.000 1.053 63 L CA 0.075 54.924 54.840 0.015 0.000 0.841 63 L CB 0.354 42.358 42.059 -0.092 0.000 1.074 63 L HN 0.634 nan 8.230 nan 0.000 0.479 64 c N -1.737 116.933 118.600 0.116 0.000 3.259 64 c HA 0.599 5.176 4.570 0.012 0.000 0.344 64 c C 0.191 174.397 174.090 0.194 0.000 1.401 64 c CA -0.953 55.465 56.329 0.149 0.000 1.219 64 c CB 1.046 43.615 42.510 0.098 0.000 1.521 64 c HN 0.419 nan 8.230 nan 0.000 0.455 65 G N 0.042 108.964 108.800 0.203 0.000 2.531 65 G HA2 0.908 4.875 3.960 0.012 0.000 0.313 65 G HA3 0.908 4.875 3.960 0.012 0.000 0.313 65 G C -0.619 174.400 174.900 0.197 0.000 1.238 65 G CA 0.425 45.672 45.100 0.246 0.000 0.994 65 G HN 1.711 nan 8.290 nan 0.000 0.493 66 A N -1.040 121.911 122.820 0.218 0.000 2.467 66 A HA 0.851 5.178 4.320 0.012 0.000 0.301 66 A C -0.483 177.237 177.584 0.227 0.000 1.126 66 A CA 0.205 52.361 52.037 0.198 0.000 0.632 66 A CB 0.952 20.058 19.000 0.178 0.000 1.331 66 A HN 2.182 nan 8.150 nan 0.000 0.482 67 S N -0.764 115.070 115.700 0.224 0.000 2.546 67 S HA 0.673 5.150 4.470 0.012 0.000 0.274 67 S C -1.375 173.366 174.600 0.234 0.000 1.121 67 S CA -0.537 57.814 58.200 0.252 0.000 0.887 67 S CB 1.394 64.734 63.200 0.233 0.000 1.094 67 S HN 1.882 nan 8.310 nan 0.000 0.474 68 L N 3.207 124.583 121.223 0.255 0.000 2.265 68 L HA 0.587 4.934 4.340 0.012 0.000 0.288 68 L C 0.440 177.417 176.870 0.178 0.000 1.058 68 L CA -0.410 54.561 54.840 0.218 0.000 0.809 68 L CB 0.602 42.783 42.059 0.203 0.000 1.179 68 L HN 0.855 nan 8.230 nan 0.000 0.429 69 I N 1.356 122.034 120.570 0.181 0.000 4.082 69 I HA 0.447 4.624 4.170 0.012 0.000 0.337 69 I C 0.336 176.535 176.117 0.137 0.000 1.352 69 I CA 0.187 61.562 61.300 0.125 0.000 1.097 69 I CB 0.029 38.103 38.000 0.122 0.000 1.048 69 I HN 0.589 nan 8.210 nan 0.000 0.393 70 S N 0.500 116.329 115.700 0.215 0.000 2.656 70 S HA 0.145 4.622 4.470 0.012 0.000 0.265 70 S C -0.209 174.613 174.600 0.369 0.000 1.132 70 S CA 0.001 58.369 58.200 0.280 0.000 0.819 70 S CB 0.749 64.133 63.200 0.307 0.000 1.119 70 S HN 0.262 nan 8.310 nan 0.000 0.476 71 D N 0.383 121.023 120.400 0.400 0.000 2.310 71 D HA -0.007 4.640 4.640 0.012 0.000 0.212 71 D C 1.251 177.639 176.300 0.146 0.000 0.965 71 D CA 0.905 55.069 54.000 0.273 0.000 0.879 71 D CB -0.136 40.658 40.800 -0.010 0.000 0.921 71 D HN 0.526 nan 8.370 nan 0.000 0.510 72 R N -1.992 118.590 120.500 0.138 0.000 2.531 72 R HA 0.222 4.569 4.340 0.012 0.000 0.316 72 R C -0.794 175.346 176.300 -0.267 0.000 0.955 72 R CA -0.398 55.656 56.100 -0.076 0.000 1.120 72 R CB 0.600 30.794 30.300 -0.177 0.000 1.361 72 R HN 0.085 nan 8.270 nan 0.000 0.534 73 W N 0.346 121.705 121.300 0.099 0.000 2.656 73 W HA 0.467 5.133 4.660 0.010 0.000 0.327 73 W C -0.620 175.964 176.519 0.109 0.000 1.041 73 W CA -0.649 56.752 57.345 0.093 0.000 1.229 73 W CB 1.689 31.187 29.460 0.064 0.000 1.397 73 W HN -0.365 nan 8.180 nan 0.000 0.479 74 V N 4.651 124.766 119.914 0.337 0.000 2.555 74 V HA 0.466 4.594 4.120 0.012 0.000 0.302 74 V C -0.811 175.454 176.094 0.286 0.000 1.038 74 V CA -1.081 61.377 62.300 0.263 0.000 0.887 74 V CB 1.586 33.523 31.823 0.190 0.000 0.991 74 V HN 0.367 nan 8.190 nan 0.000 0.434 75 L N 4.115 125.486 121.223 0.247 0.000 2.317 75 L HA 0.888 5.235 4.340 0.012 0.000 0.281 75 L C -0.052 176.939 176.870 0.203 0.000 1.024 75 L CA 0.879 55.862 54.840 0.239 0.000 0.810 75 L CB 1.928 44.118 42.059 0.219 0.000 1.240 75 L HN 0.875 nan 8.230 nan 0.000 0.427 76 T N 2.703 117.368 114.554 0.184 0.000 2.671 76 T HA 0.803 5.160 4.350 0.012 0.000 0.300 76 T C -1.513 173.228 174.700 0.068 0.000 1.238 76 T CA -0.041 62.133 62.100 0.123 0.000 1.020 76 T CB 1.106 70.033 68.868 0.099 0.000 1.503 76 T HN 0.858 nan 8.240 nan 0.000 0.497 77 A N 0.620 123.419 122.820 -0.035 0.000 2.309 77 A HA 0.747 5.074 4.320 0.012 0.000 0.298 77 A C 1.442 178.883 177.584 -0.238 0.000 1.165 77 A CA 0.223 52.179 52.037 -0.136 0.000 0.821 77 A CB 0.473 19.323 19.000 -0.251 0.000 1.102 77 A HN 1.221 nan 8.150 nan 0.000 0.500 78 A N 1.320 123.967 122.820 -0.290 0.000 1.933 78 A HA -0.176 4.151 4.320 0.012 0.000 0.218 78 A C 1.795 179.183 177.584 -0.327 0.000 1.175 78 A CA 1.835 53.605 52.037 -0.446 0.000 0.628 78 A CB -1.096 17.275 19.000 -1.049 0.000 0.814 78 A HN 1.111 nan 8.150 nan 0.000 0.444 79 H N -1.778 117.189 119.070 -0.171 0.000 2.518 79 H HA -0.109 4.455 4.556 0.013 0.000 0.289 79 H C 1.811 177.184 175.328 0.076 0.000 1.051 79 H CA 1.364 57.428 56.048 0.027 0.000 1.280 79 H CB -0.699 29.012 29.762 -0.085 0.000 1.380 79 H HN 0.434 nan 8.280 nan 0.000 0.566 80 c N 0.620 119.062 118.600 -0.263 0.000 2.446 80 c HA -0.010 4.567 4.570 0.012 0.000 0.279 80 c C 2.508 176.718 174.090 0.200 0.000 1.366 80 c CA 0.154 56.469 56.329 -0.024 0.000 1.763 80 c CB -0.610 41.835 42.510 -0.108 0.000 1.929 80 c HN 0.443 nan 8.230 nan 0.000 0.509 81 L N -1.319 119.992 121.223 0.147 0.000 2.388 81 L HA 0.383 4.730 4.340 0.012 0.000 0.209 81 L C 0.263 177.235 176.870 0.169 0.000 1.061 81 L CA 1.108 56.096 54.840 0.246 0.000 0.834 81 L CB -0.588 41.554 42.059 0.139 0.000 1.029 81 L HN 0.172 nan 8.230 nan 0.000 0.473 82 L N -0.654 120.643 121.223 0.123 0.000 2.441 82 L HA 0.475 4.822 4.340 0.012 0.000 0.270 82 L C -1.886 175.099 176.870 0.192 0.000 0.973 82 L CA -0.433 54.452 54.840 0.076 0.000 0.842 82 L CB 1.657 43.759 42.059 0.073 0.000 1.239 82 L HN 0.067 nan 8.230 nan 0.000 0.406 83 Y N 7.223 127.420 120.300 -0.171 0.000 2.412 83 Y HA 0.390 4.947 4.550 0.012 0.000 0.339 83 Y C -2.476 173.212 175.900 -0.352 0.000 1.151 83 Y CA -1.719 56.227 58.100 -0.257 0.000 1.355 83 Y CB 1.121 39.503 38.460 -0.129 0.000 1.120 83 Y HN 0.481 nan 8.280 nan 0.000 0.529 84 P HA -0.133 nan 4.420 nan 0.000 0.216 84 P C -1.435 175.548 177.300 -0.529 0.000 1.154 84 P CA 1.891 64.560 63.100 -0.719 0.000 0.865 84 P CB -0.426 30.650 31.700 -1.041 0.000 0.789 85 P HA -0.140 nan 4.420 nan 0.000 0.218 85 P C 0.458 177.736 177.300 -0.036 0.000 1.146 85 P CA 1.298 64.134 63.100 -0.440 0.000 0.813 85 P CB -0.417 30.860 31.700 -0.704 0.000 0.778 86 W N -0.704 120.467 121.300 -0.214 0.000 2.926 86 W HA 0.229 4.896 4.660 0.012 0.000 0.419 86 W C 0.038 176.513 176.519 -0.074 0.000 0.993 86 W CA -0.776 56.556 57.345 -0.021 0.000 2.025 86 W CB -1.192 28.375 29.460 0.178 0.000 1.152 86 W HN 0.046 nan 8.180 nan 0.000 0.659 87 D N 0.729 121.147 120.400 0.029 0.000 2.751 87 D HA -0.228 4.419 4.640 0.012 0.000 0.233 87 D C 0.245 176.471 176.300 -0.123 0.000 1.149 87 D CA 1.111 55.070 54.000 -0.068 0.000 0.682 87 D CB -0.778 39.997 40.800 -0.041 0.000 1.068 87 D HN 0.269 nan 8.370 nan 0.000 0.429 88 K N 1.276 121.602 120.400 -0.122 0.000 2.240 88 K HA 0.364 4.691 4.320 0.012 0.000 0.271 88 K C -0.510 175.891 176.600 -0.332 0.000 1.018 88 K CA -0.609 55.524 56.287 -0.257 0.000 0.874 88 K CB 0.831 33.337 32.500 0.010 0.000 1.098 88 K HN -0.061 nan 8.250 nan 0.000 0.458 89 N N 5.076 123.460 118.700 -0.526 0.000 2.976 89 N HA 0.187 4.935 4.740 0.012 0.000 0.220 89 N C -1.933 173.406 175.510 -0.285 0.000 1.428 89 N CA -0.444 52.417 53.050 -0.314 0.000 0.748 89 N CB 0.020 38.374 38.487 -0.221 0.000 1.484 89 N HN 0.302 nan 8.380 nan 0.000 0.578 90 F N 0.551 120.501 119.950 -0.000 0.000 2.375 90 F HA 0.529 5.063 4.527 0.011 0.000 0.333 90 F C 1.619 177.412 175.800 -0.012 0.000 1.104 90 F CA -0.214 57.784 58.000 -0.003 0.000 1.149 90 F CB 1.285 40.288 39.000 0.006 0.000 1.190 90 F HN 0.167 nan 8.300 nan 0.000 0.533 91 T N -1.694 112.980 114.554 0.200 0.000 2.927 91 T HA 0.375 4.732 4.350 0.012 0.000 0.286 91 T C 0.792 175.527 174.700 0.059 0.000 1.040 91 T CA -0.745 61.406 62.100 0.086 0.000 1.010 91 T CB 1.504 70.398 68.868 0.043 0.000 1.177 91 T HN 0.442 nan 8.240 nan 0.000 0.546 92 E N 0.886 121.093 120.200 0.013 0.000 2.086 92 E HA -0.210 4.147 4.350 0.012 0.000 0.205 92 E C 1.818 178.417 176.600 -0.001 0.000 1.027 92 E CA 1.910 58.306 56.400 -0.007 0.000 0.830 92 E CB -0.560 29.121 29.700 -0.031 0.000 0.751 92 E HN 0.657 nan 8.360 nan 0.000 0.456 93 N N 0.397 119.100 118.700 0.005 0.000 2.519 93 N HA -0.100 4.647 4.740 0.012 0.000 0.186 93 N C 0.602 176.119 175.510 0.010 0.000 1.062 93 N CA 0.813 53.866 53.050 0.005 0.000 0.910 93 N CB 0.042 38.532 38.487 0.006 0.000 0.958 93 N HN 0.160 nan 8.380 nan 0.000 0.445 94 D N -0.178 120.238 120.400 0.027 0.000 2.317 94 D HA 0.002 4.649 4.640 0.012 0.000 0.211 94 D C 0.690 176.945 176.300 -0.075 0.000 0.966 94 D CA 0.602 54.616 54.000 0.024 0.000 0.876 94 D CB 0.312 41.205 40.800 0.154 0.000 0.927 94 D HN 0.290 nan 8.370 nan 0.000 0.519 95 L N -2.617 118.561 121.223 -0.076 0.000 2.389 95 L HA 0.583 4.931 4.340 0.012 0.000 0.249 95 L C -1.052 175.804 176.870 -0.023 0.000 1.083 95 L CA -0.933 53.848 54.840 -0.099 0.000 0.876 95 L CB 1.624 43.561 42.059 -0.204 0.000 1.489 95 L HN -0.303 nan 8.230 nan 0.000 0.412 96 L N 0.391 121.627 121.223 0.021 0.000 2.350 96 L HA 0.728 5.075 4.340 0.012 0.000 0.260 96 L C -0.856 176.056 176.870 0.069 0.000 1.015 96 L CA -0.993 53.880 54.840 0.056 0.000 0.821 96 L CB 2.637 44.753 42.059 0.095 0.000 1.370 96 L HN 0.309 nan 8.230 nan 0.000 0.416 97 V N 1.927 121.870 119.914 0.049 0.000 2.417 97 V HA 0.491 4.619 4.120 0.012 0.000 0.291 97 V C -0.482 175.630 176.094 0.031 0.000 1.024 97 V CA -0.478 61.855 62.300 0.055 0.000 0.861 97 V CB 1.902 33.760 31.823 0.058 0.000 0.985 97 V HN 0.647 nan 8.190 nan 0.000 0.436 98 R N 5.728 126.234 120.500 0.011 0.000 2.360 98 R HA 0.675 5.022 4.340 0.012 0.000 0.318 98 R C -1.170 175.136 176.300 0.010 0.000 0.950 98 R CA -0.436 55.641 56.100 -0.039 0.000 0.837 98 R CB 1.813 32.010 30.300 -0.171 0.000 1.165 98 R HN 0.583 nan 8.270 nan 0.000 0.458 99 I N 0.671 121.264 120.570 0.039 0.000 2.493 99 I HA 0.437 4.614 4.170 0.012 0.000 0.298 99 I C 1.073 177.235 176.117 0.076 0.000 0.998 99 I CA -0.466 60.887 61.300 0.088 0.000 1.137 99 I CB 2.052 40.120 38.000 0.114 0.000 1.310 99 I HN 0.872 nan 8.210 nan 0.000 0.445 100 G N 3.270 112.136 108.800 0.110 0.000 2.143 100 G HA2 -0.221 3.746 3.960 0.012 0.000 0.249 100 G HA3 -0.221 3.746 3.960 0.012 0.000 0.249 100 G C 0.164 175.102 174.900 0.064 0.000 0.981 100 G CA -0.317 44.845 45.100 0.103 0.000 0.665 100 G HN 0.595 nan 8.290 nan 0.000 0.528 101 K N -1.258 119.206 120.400 0.107 0.000 2.138 101 K HA 0.567 4.894 4.320 0.012 0.000 0.251 101 K C 0.805 177.607 176.600 0.338 0.000 1.015 101 K CA -0.062 56.290 56.287 0.107 0.000 0.917 101 K CB 0.932 33.390 32.500 -0.071 0.000 1.021 101 K HN 0.325 nan 8.250 nan 0.000 0.485 102 H N -0.710 118.452 119.070 0.155 0.000 2.006 102 H HA 0.092 4.655 4.556 0.012 0.000 0.189 102 H C 0.016 175.527 175.328 0.305 0.000 0.887 102 H CA 0.245 56.421 56.048 0.213 0.000 0.958 102 H CB 0.295 30.078 29.762 0.034 0.000 1.163 102 H HN 0.467 nan 8.280 nan 0.000 0.364 103 S N 0.665 116.405 115.700 0.067 0.000 2.565 103 S HA 0.137 4.614 4.470 0.012 0.000 0.276 103 S C 1.412 175.934 174.600 -0.131 0.000 1.326 103 S CA -0.332 57.847 58.200 -0.036 0.000 1.045 103 S CB 1.223 64.398 63.200 -0.042 0.000 0.918 103 S HN 0.549 nan 8.310 nan 0.000 0.505 104 R N 1.877 122.300 120.500 -0.127 0.000 2.073 104 R HA -0.055 4.293 4.340 0.012 0.000 0.229 104 R C 1.834 177.959 176.300 -0.292 0.000 1.120 104 R CA 2.052 57.932 56.100 -0.366 0.000 0.967 104 R CB -0.597 29.665 30.300 -0.064 0.000 0.862 104 R HN 0.868 nan 8.270 nan 0.000 0.436 105 T N -2.448 112.019 114.554 -0.145 0.000 2.990 105 T HA 0.219 4.576 4.350 0.012 0.000 0.249 105 T C 0.992 175.639 174.700 -0.089 0.000 1.039 105 T CA -0.482 61.560 62.100 -0.097 0.000 1.036 105 T CB 0.101 68.951 68.868 -0.031 0.000 0.994 105 T HN -0.048 nan 8.240 nan 0.000 0.489 106 R N 1.196 121.643 120.500 -0.087 0.000 2.539 106 R HA 0.188 4.535 4.340 0.012 0.000 0.275 106 R C -1.096 175.165 176.300 -0.065 0.000 1.077 106 R CA -0.570 55.496 56.100 -0.056 0.000 1.097 106 R CB 0.272 30.539 30.300 -0.054 0.000 1.018 106 R HN 0.432 nan 8.270 nan 0.000 0.483 107 Y N 3.424 123.644 120.300 -0.133 0.000 2.600 107 Y HA 0.091 4.648 4.550 0.011 0.000 0.351 107 Y C -0.365 175.465 175.900 -0.116 0.000 1.042 107 Y CA -0.235 57.776 58.100 -0.148 0.000 1.333 107 Y CB 0.284 38.669 38.460 -0.126 0.000 1.172 107 Y HN 0.550 nan 8.280 nan 0.000 0.517 108 E N 6.260 126.148 120.200 -0.520 0.000 1.858 108 E HA 0.001 4.358 4.350 0.012 0.000 0.278 108 E C 0.057 176.278 176.600 -0.632 0.000 1.172 108 E CA -0.172 55.948 56.400 -0.466 0.000 1.127 108 E CB -0.062 29.455 29.700 -0.305 0.000 1.084 108 E HN 0.553 nan 8.360 nan 0.000 0.455 109 R N 2.185 122.289 120.500 -0.660 0.000 2.500 109 R HA -0.165 4.182 4.340 0.012 0.000 0.281 109 R C 0.143 176.287 176.300 -0.261 0.000 0.953 109 R CA 0.595 56.416 56.100 -0.465 0.000 1.108 109 R CB 0.094 30.290 30.300 -0.173 0.000 0.901 109 R HN 0.456 nan 8.270 nan 0.000 0.410 110 N N 1.726 120.319 118.700 -0.177 0.000 2.900 110 N HA -0.256 4.491 4.740 0.012 0.000 0.240 110 N C 0.146 175.597 175.510 -0.098 0.000 0.953 110 N CA 1.971 54.965 53.050 -0.093 0.000 0.950 110 N CB -0.935 37.516 38.487 -0.060 0.000 1.102 110 N HN 0.624 nan 8.380 nan 0.000 0.593 111 I N -0.041 120.419 120.570 -0.183 0.000 3.345 111 I HA 0.022 4.199 4.170 0.012 0.000 0.258 111 I C 1.040 177.079 176.117 -0.131 0.000 1.134 111 I CA -0.112 61.071 61.300 -0.194 0.000 1.457 111 I CB 0.074 37.845 38.000 -0.383 0.000 1.425 111 I HN 0.150 nan 8.210 nan 0.000 0.461 112 E N 2.994 123.077 120.200 -0.195 0.000 2.374 112 E HA 0.239 4.596 4.350 0.012 0.000 0.260 112 E C -0.809 175.753 176.600 -0.062 0.000 1.101 112 E CA -0.462 55.864 56.400 -0.124 0.000 0.907 112 E CB 0.870 30.462 29.700 -0.180 0.000 1.014 112 E HN -0.056 nan 8.360 nan 0.000 0.427 113 K N 2.638 123.038 120.400 -0.000 0.000 2.345 113 K HA 0.455 4.782 4.320 0.012 0.000 0.255 113 K C -0.652 175.968 176.600 0.034 0.000 0.934 113 K CA -0.646 55.661 56.287 0.034 0.000 0.801 113 K CB 1.743 34.275 32.500 0.054 0.000 1.137 113 K HN 0.571 nan 8.250 nan 0.000 0.424 114 I N 1.434 122.031 120.570 0.045 0.000 2.377 114 I HA 0.268 4.445 4.170 0.012 0.000 0.293 114 I C 0.013 176.143 176.117 0.023 0.000 0.987 114 I CA -0.397 60.918 61.300 0.026 0.000 1.185 114 I CB 1.801 39.815 38.000 0.024 0.000 1.341 114 I HN 0.353 nan 8.210 nan 0.000 0.455 115 S N 6.164 121.876 115.700 0.020 0.000 2.568 115 S HA 0.655 5.132 4.470 0.012 0.000 0.293 115 S C -0.488 174.116 174.600 0.007 0.000 1.089 115 S CA -0.761 57.446 58.200 0.013 0.000 0.945 115 S CB 2.162 65.372 63.200 0.017 0.000 1.077 115 S HN 0.453 nan 8.310 nan 0.000 0.485 116 M N 2.026 121.624 119.600 -0.005 0.000 2.478 116 M HA 0.502 4.990 4.480 0.012 0.000 0.327 116 M C -1.079 175.207 176.300 -0.023 0.000 1.187 116 M CA -0.556 54.738 55.300 -0.010 0.000 1.022 116 M CB 0.955 33.547 32.600 -0.013 0.000 1.629 116 M HN 0.405 nan 8.290 nan 0.000 0.461 117 L N 1.102 122.311 121.223 -0.024 0.000 2.334 117 L HA 0.288 4.635 4.340 0.012 0.000 0.277 117 L C 1.042 177.881 176.870 -0.051 0.000 1.075 117 L CA -0.080 54.736 54.840 -0.039 0.000 0.804 117 L CB 1.160 43.204 42.059 -0.026 0.000 1.174 117 L HN 0.827 nan 8.230 nan 0.000 0.438 118 E N 1.405 121.559 120.200 -0.076 0.000 2.162 118 E HA 0.063 4.420 4.350 0.012 0.000 0.193 118 E C -0.167 176.384 176.600 -0.083 0.000 0.953 118 E CA 0.475 56.831 56.400 -0.073 0.000 0.849 118 E CB 0.793 30.442 29.700 -0.086 0.000 0.810 118 E HN 0.435 nan 8.360 nan 0.000 0.470 119 K N -0.014 120.325 120.400 -0.101 0.000 2.562 119 K HA 0.442 4.769 4.320 0.012 0.000 0.267 119 K C -1.777 174.711 176.600 -0.186 0.000 0.938 119 K CA -0.348 55.827 56.287 -0.186 0.000 0.840 119 K CB 1.638 33.991 32.500 -0.246 0.000 1.390 119 K HN -0.031 nan 8.250 nan 0.000 0.428 120 I N 3.424 123.806 120.570 -0.312 0.000 2.474 120 I HA 0.418 4.595 4.170 0.012 0.000 0.294 120 I C -1.080 174.818 176.117 -0.365 0.000 1.005 120 I CA -0.931 60.281 61.300 -0.148 0.000 1.113 120 I CB 1.319 39.293 38.000 -0.044 0.000 1.289 120 I HN 0.533 nan 8.210 nan 0.000 0.436 121 Y N 6.158 126.558 120.300 0.168 0.000 2.326 121 Y HA 0.528 5.083 4.550 0.009 0.000 0.329 121 Y C -0.277 175.851 175.900 0.380 0.000 0.973 121 Y CA -0.562 57.682 58.100 0.240 0.000 1.162 121 Y CB 1.389 39.995 38.460 0.242 0.000 1.147 121 Y HN 0.315 nan 8.280 nan 0.000 0.456 122 I N 3.214 124.008 120.570 0.373 0.000 2.392 122 I HA 0.180 4.357 4.170 0.012 0.000 0.295 122 I C 0.314 176.548 176.117 0.196 0.000 0.985 122 I CA -0.839 60.601 61.300 0.234 0.000 1.221 122 I CB 0.814 38.896 38.000 0.136 0.000 1.366 122 I HN 0.597 nan 8.210 nan 0.000 0.467 123 H N 8.470 127.376 119.070 -0.274 0.000 3.070 123 H HA 0.022 4.586 4.556 0.013 0.000 0.313 123 H C -1.631 173.627 175.328 -0.117 0.000 0.997 123 H CA -1.008 54.673 56.048 -0.613 0.000 1.438 123 H CB 1.210 30.459 29.762 -0.854 0.000 1.455 123 H HN 0.383 nan 8.280 nan 0.000 0.575 124 P HA -0.161 nan 4.420 nan 0.000 0.217 124 P C 0.568 177.990 177.300 0.203 0.000 1.148 124 P CA 1.386 64.533 63.100 0.077 0.000 0.828 124 P CB 0.297 32.003 31.700 0.010 0.000 0.783 125 R N -1.465 119.292 120.500 0.428 0.000 2.609 125 R HA 0.122 4.469 4.340 0.012 0.000 0.326 125 R C 0.196 176.582 176.300 0.144 0.000 1.090 125 R CA -0.748 55.498 56.100 0.243 0.000 1.072 125 R CB -0.503 29.914 30.300 0.195 0.000 1.330 125 R HN 0.194 nan 8.270 nan 0.000 0.572 126 Y N 2.338 122.685 120.300 0.079 0.000 2.650 126 Y HA -0.028 4.529 4.550 0.012 0.000 0.331 126 Y C 0.116 176.031 175.900 0.025 0.000 1.165 126 Y CA -0.677 57.437 58.100 0.024 0.000 1.473 126 Y CB 0.091 38.624 38.460 0.123 0.000 1.224 126 Y HN -0.090 nan 8.280 nan 0.000 0.533 127 N N 8.433 127.003 118.700 -0.216 0.000 3.083 127 N HA 0.018 4.765 4.740 0.012 0.000 0.260 127 N C 0.662 175.847 175.510 -0.542 0.000 1.163 127 N CA -0.455 52.343 53.050 -0.419 0.000 1.060 127 N CB -0.335 37.993 38.487 -0.264 0.000 1.345 127 N HN 0.888 nan 8.380 nan 0.000 0.515 128 W N 2.653 123.466 121.300 -0.811 0.000 2.800 128 W HA 0.048 4.715 4.660 0.012 0.000 0.249 128 W C 0.588 176.924 176.519 -0.305 0.000 1.294 128 W CA -0.223 56.772 57.345 -0.584 0.000 1.402 128 W CB -0.303 28.787 29.460 -0.618 0.000 1.126 128 W HN 0.277 nan 8.180 nan 0.000 0.652 129 R N 0.776 120.831 120.500 -0.741 0.000 2.119 129 R HA -0.038 4.309 4.340 0.012 0.000 0.222 129 R C 2.091 178.192 176.300 -0.332 0.000 1.088 129 R CA 1.590 57.329 56.100 -0.603 0.000 0.984 129 R CB -0.189 29.607 30.300 -0.839 0.000 0.884 129 R HN 0.317 nan 8.270 nan 0.000 0.447 130 E N 0.755 120.756 120.200 -0.331 0.000 2.307 130 E HA -0.050 4.308 4.350 0.012 0.000 0.192 130 E C 0.432 176.853 176.600 -0.298 0.000 0.967 130 E CA 0.529 56.767 56.400 -0.270 0.000 1.042 130 E CB 0.370 29.923 29.700 -0.246 0.000 1.126 130 E HN 0.285 nan 8.360 nan 0.000 0.484 131 N N 0.466 118.982 118.700 -0.307 0.000 2.160 131 N HA 0.108 4.855 4.740 0.012 0.000 0.226 131 N C 0.227 175.504 175.510 -0.389 0.000 1.256 131 N CA -0.075 52.731 53.050 -0.407 0.000 0.890 131 N CB 0.509 38.824 38.487 -0.287 0.000 1.116 131 N HN 0.317 nan 8.380 nan 0.000 0.517 132 L N -0.055 121.026 121.223 -0.237 0.000 4.089 132 L HA -0.229 4.119 4.340 0.012 0.000 0.408 132 L C -0.615 176.317 176.870 0.103 0.000 1.184 132 L CA 0.614 55.441 54.840 -0.022 0.000 0.947 132 L CB -1.723 40.292 42.059 -0.072 0.000 2.066 132 L HN 0.283 nan 8.230 nan 0.000 0.851 133 D N 1.174 121.581 120.400 0.012 0.000 2.455 133 D HA 0.201 4.848 4.640 0.012 0.000 0.241 133 D C 0.967 177.293 176.300 0.043 0.000 1.138 133 D CA 0.489 54.504 54.000 0.025 0.000 0.877 133 D CB 0.437 41.210 40.800 -0.044 0.000 1.187 133 D HN 0.201 nan 8.370 nan 0.000 0.451 134 R N 1.671 122.167 120.500 -0.006 0.000 3.332 134 R HA -0.201 4.146 4.340 0.012 0.000 0.263 134 R C -0.814 175.482 176.300 -0.007 0.000 1.053 134 R CA 0.487 56.502 56.100 -0.141 0.000 0.705 134 R CB -1.617 28.400 30.300 -0.472 0.000 1.166 134 R HN 0.469 nan 8.270 nan 0.000 0.427 135 D N 1.378 121.839 120.400 0.102 0.000 2.498 135 D HA 0.307 4.954 4.640 0.012 0.000 0.229 135 D C -0.174 176.106 176.300 -0.034 0.000 1.188 135 D CA 0.291 54.338 54.000 0.079 0.000 1.028 135 D CB 0.121 41.062 40.800 0.235 0.000 1.087 135 D HN 0.378 nan 8.370 nan 0.000 0.510 136 I N 1.128 121.612 120.570 -0.144 0.000 2.841 136 I HA 0.665 4.843 4.170 0.012 0.000 0.298 136 I C -1.823 174.274 176.117 -0.033 0.000 1.304 136 I CA -0.609 60.664 61.300 -0.044 0.000 1.019 136 I CB 1.779 39.793 38.000 0.023 0.000 1.282 136 I HN 0.288 nan 8.210 nan 0.000 0.432 137 A N 6.921 129.839 122.820 0.164 0.000 2.574 137 A HA 0.799 5.126 4.320 0.012 0.000 0.297 137 A C -2.123 175.719 177.584 0.430 0.000 1.062 137 A CA -0.507 51.720 52.037 0.316 0.000 0.686 137 A CB 1.689 20.781 19.000 0.153 0.000 1.285 137 A HN 0.621 nan 8.150 nan 0.000 0.403 138 L N 1.392 122.944 121.223 0.549 0.000 2.342 138 L HA 0.721 5.068 4.340 0.012 0.000 0.271 138 L C -0.443 176.733 176.870 0.510 0.000 1.008 138 L CA -0.369 54.773 54.840 0.504 0.000 0.818 138 L CB 1.994 44.305 42.059 0.420 0.000 1.296 138 L HN 0.756 nan 8.230 nan 0.000 0.427 139 M N 3.159 123.017 119.600 0.431 0.000 2.263 139 M HA 0.394 4.881 4.480 0.012 0.000 0.295 139 M C -0.891 175.436 176.300 0.045 0.000 1.028 139 M CA -0.545 54.900 55.300 0.241 0.000 0.921 139 M CB 2.489 35.178 32.600 0.148 0.000 1.601 139 M HN 0.356 nan 8.290 nan 0.000 0.440 140 K N 3.896 124.187 120.400 -0.182 0.000 2.211 140 K HA 0.589 4.916 4.320 0.012 0.000 0.275 140 K C -1.089 175.316 176.600 -0.325 0.000 1.024 140 K CA -0.454 55.452 56.287 -0.635 0.000 0.887 140 K CB 0.989 33.051 32.500 -0.730 0.000 1.084 140 K HN 0.717 nan 8.250 nan 0.000 0.463 141 L N 4.305 125.342 121.223 -0.310 0.000 2.417 141 L HA 0.141 4.488 4.340 0.012 0.000 0.268 141 L C 1.584 178.367 176.870 -0.144 0.000 1.158 141 L CA -0.185 54.562 54.840 -0.156 0.000 0.819 141 L CB 0.769 42.769 42.059 -0.099 0.000 1.112 141 L HN 0.771 nan 8.230 nan 0.000 0.458 142 K N 1.082 121.430 120.400 -0.086 0.000 2.026 142 K HA -0.131 4.197 4.320 0.012 0.000 0.208 142 K C -0.173 176.391 176.600 -0.061 0.000 1.048 142 K CA 1.507 57.755 56.287 -0.066 0.000 0.929 142 K CB 0.234 32.709 32.500 -0.042 0.000 0.713 142 K HN 0.505 nan 8.250 nan 0.000 0.439 143 K N -0.033 120.337 120.400 -0.051 0.000 2.426 143 K HA 0.379 4.707 4.320 0.012 0.000 0.251 143 K C -2.805 173.769 176.600 -0.043 0.000 0.941 143 K CA -2.394 53.867 56.287 -0.043 0.000 0.808 143 K CB 1.167 33.650 32.500 -0.028 0.000 1.265 143 K HN -0.256 nan 8.250 nan 0.000 0.432 144 P HA 0.008 nan 4.420 nan 0.000 0.270 144 P C -0.754 176.524 177.300 -0.036 0.000 1.223 144 P CA -0.689 62.385 63.100 -0.044 0.000 0.785 144 P CB 0.586 32.249 31.700 -0.063 0.000 0.923 145 V N 1.225 121.131 119.914 -0.013 0.000 2.612 145 V HA 0.674 4.801 4.120 0.012 0.000 0.301 145 V C -0.331 175.719 176.094 -0.073 0.000 1.046 145 V CA -0.833 61.477 62.300 0.016 0.000 0.946 145 V CB 1.277 33.166 31.823 0.110 0.000 1.003 145 V HN 0.708 nan 8.190 nan 0.000 0.459 146 A N 5.570 128.360 122.820 -0.050 0.000 2.310 146 A HA 0.737 5.065 4.320 0.012 0.000 0.299 146 A C -0.532 177.090 177.584 0.064 0.000 1.147 146 A CA -0.397 51.562 52.037 -0.130 0.000 0.818 146 A CB 0.193 19.159 19.000 -0.056 0.000 1.096 146 A HN 0.659 nan 8.150 nan 0.000 0.495 147 F N 1.289 121.271 119.950 0.053 0.000 2.403 147 F HA 0.550 5.085 4.527 0.014 0.000 0.320 147 F C 1.335 177.177 175.800 0.071 0.000 1.176 147 F CA -0.094 57.952 58.000 0.078 0.000 1.206 147 F CB 0.840 39.901 39.000 0.101 0.000 1.235 147 F HN 0.783 nan 8.300 nan 0.000 0.565 148 S N -0.888 114.979 115.700 0.279 0.000 2.800 148 S HA 0.323 4.801 4.470 0.012 0.000 0.293 148 S C 0.017 174.595 174.600 -0.037 0.000 1.209 148 S CA -0.711 57.552 58.200 0.106 0.000 0.884 148 S CB 1.138 64.409 63.200 0.120 0.000 1.244 148 S HN 0.343 nan 8.310 nan 0.000 0.540 149 D N 0.018 120.244 120.400 -0.289 0.000 2.264 149 D HA 0.077 4.724 4.640 0.012 0.000 0.208 149 D C 0.819 176.759 176.300 -0.601 0.000 0.966 149 D CA 1.421 55.097 54.000 -0.539 0.000 0.864 149 D CB -0.258 40.029 40.800 -0.854 0.000 0.933 149 D HN 0.619 nan 8.370 nan 0.000 0.499 150 Y N -0.677 119.605 120.300 -0.030 0.000 2.444 150 Y HA 0.351 4.908 4.550 0.011 0.000 0.249 150 Y C 0.743 176.623 175.900 -0.034 0.000 1.134 150 Y CA -0.224 57.842 58.100 -0.057 0.000 1.261 150 Y CB 0.926 39.359 38.460 -0.045 0.000 1.143 150 Y HN -0.223 nan 8.280 nan 0.000 0.523 151 I N 0.422 121.066 120.570 0.123 0.000 2.468 151 I HA 0.357 4.534 4.170 0.012 0.000 0.285 151 I C -1.296 174.875 176.117 0.091 0.000 1.039 151 I CA -0.545 60.835 61.300 0.134 0.000 1.074 151 I CB 1.575 39.709 38.000 0.223 0.000 1.228 151 I HN 0.049 nan 8.210 nan 0.000 0.436 152 H N 7.025 125.999 119.070 -0.159 0.000 3.123 152 H HA 0.390 4.954 4.556 0.013 0.000 0.346 152 H C -2.915 172.330 175.328 -0.138 0.000 1.138 152 H CA -0.931 54.903 56.048 -0.356 0.000 1.273 152 H CB 3.010 32.662 29.762 -0.184 0.000 1.926 152 H HN 0.217 nan 8.280 nan 0.000 0.524 153 P HA 0.125 nan 4.420 nan 0.000 0.274 153 P C -0.627 176.706 177.300 0.054 0.000 1.231 153 P CA -0.337 62.681 63.100 -0.138 0.000 0.790 153 P CB 1.666 33.217 31.700 -0.249 0.000 0.951 154 V N 2.240 122.123 119.914 -0.051 0.000 2.837 154 V HA 0.268 4.396 4.120 0.012 0.000 0.310 154 V C -0.074 175.845 176.094 -0.291 0.000 1.059 154 V CA -0.479 61.538 62.300 -0.472 0.000 1.004 154 V CB 1.260 32.488 31.823 -0.992 0.000 1.045 154 V HN 0.698 nan 8.190 nan 0.000 0.465 155 C N 5.522 124.598 119.300 -0.373 0.000 2.534 155 C HA 0.516 4.983 4.460 0.012 0.000 0.385 155 C C -0.080 174.860 174.990 -0.084 0.000 1.264 155 C CA -0.839 58.005 59.018 -0.290 0.000 2.342 155 C CB 0.433 27.769 27.740 -0.674 0.000 2.564 155 C HN 0.638 nan 8.230 nan 0.000 0.603 156 L N 4.522 125.792 121.223 0.079 0.000 2.325 156 L HA 0.529 4.877 4.340 0.012 0.000 0.279 156 L C -1.678 175.410 176.870 0.364 0.000 1.054 156 L CA -1.938 53.022 54.840 0.199 0.000 0.804 156 L CB 0.669 42.817 42.059 0.147 0.000 1.200 156 L HN 0.499 nan 8.230 nan 0.000 0.436 157 P HA 0.211 nan 4.420 nan 0.000 0.274 157 P C -1.358 176.031 177.300 0.148 0.000 1.237 157 P CA -0.440 62.772 63.100 0.187 0.000 0.793 157 P CB 0.871 32.593 31.700 0.037 0.000 0.977 158 D N -0.842 119.517 120.400 -0.068 0.000 2.326 158 D HA 0.278 4.925 4.640 0.012 0.000 0.248 158 D C 1.357 177.385 176.300 -0.453 0.000 1.001 158 D CA -0.980 52.988 54.000 -0.053 0.000 0.961 158 D CB 1.109 41.883 40.800 -0.043 0.000 1.183 158 D HN 0.107 nan 8.370 nan 0.000 0.502 159 R N 0.067 120.303 120.500 -0.441 0.000 2.119 159 R HA -0.231 4.116 4.340 0.012 0.000 0.246 159 R C 1.093 177.071 176.300 -0.536 0.000 1.146 159 R CA 1.778 57.409 56.100 -0.781 0.000 0.962 159 R CB -0.194 30.040 30.300 -0.110 0.000 0.863 159 R HN 0.593 nan 8.270 nan 0.000 0.442 160 E N -1.007 118.993 120.200 -0.334 0.000 2.106 160 E HA -0.073 4.284 4.350 0.012 0.000 0.192 160 E C 1.979 178.388 176.600 -0.318 0.000 0.984 160 E CA 1.738 57.968 56.400 -0.284 0.000 0.806 160 E CB -0.375 29.182 29.700 -0.238 0.000 0.750 160 E HN 0.298 nan 8.360 nan 0.000 0.458 161 T N 0.571 114.902 114.554 -0.371 0.000 2.708 161 T HA -0.141 4.216 4.350 0.012 0.000 0.266 161 T C 1.952 176.449 174.700 -0.339 0.000 1.037 161 T CA 1.390 63.254 62.100 -0.394 0.000 1.146 161 T CB -0.392 68.077 68.868 -0.664 0.000 0.865 161 T HN 0.291 nan 8.240 nan 0.000 0.435 162 A N 1.543 124.106 122.820 -0.428 0.000 1.877 162 A HA 0.145 4.472 4.320 0.012 0.000 0.216 162 A C 2.660 180.090 177.584 -0.257 0.000 1.186 162 A CA 1.875 53.702 52.037 -0.351 0.000 0.620 162 A CB -1.186 17.494 19.000 -0.534 0.000 0.822 162 A HN 0.502 nan 8.150 nan 0.000 0.443 163 A N -1.038 121.615 122.820 -0.277 0.000 1.933 163 A HA -0.107 4.220 4.320 0.012 0.000 0.218 163 A C 2.474 179.968 177.584 -0.150 0.000 1.175 163 A CA 2.251 54.178 52.037 -0.182 0.000 0.628 163 A CB -0.782 18.117 19.000 -0.168 0.000 0.814 163 A HN 0.548 nan 8.150 nan 0.000 0.444 164 S N -1.146 114.473 115.700 -0.135 0.000 2.395 164 S HA 0.096 4.573 4.470 0.012 0.000 0.225 164 S C 1.743 176.357 174.600 0.023 0.000 1.027 164 S CA 0.999 59.179 58.200 -0.033 0.000 0.965 164 S CB -0.260 62.950 63.200 0.017 0.000 0.812 164 S HN 0.484 nan 8.310 nan 0.000 0.482 165 L N 0.579 121.788 121.223 -0.023 0.000 2.408 165 L HA 0.347 4.694 4.340 0.012 0.000 0.215 165 L C 0.487 177.289 176.870 -0.114 0.000 1.081 165 L CA 0.211 55.073 54.840 0.038 0.000 0.840 165 L CB -0.057 42.015 42.059 0.021 0.000 1.002 165 L HN 0.189 nan 8.230 nan 0.000 0.468 166 L N 2.192 123.284 121.223 -0.219 0.000 2.376 166 L HA 0.106 4.453 4.340 0.012 0.000 0.250 166 L C -0.307 176.343 176.870 -0.367 0.000 1.335 166 L CA 0.304 54.948 54.840 -0.325 0.000 1.214 166 L CB -0.274 41.585 42.059 -0.335 0.000 1.395 166 L HN 0.314 nan 8.230 nan 0.000 0.424 167 Q N 1.262 120.761 119.800 -0.502 0.000 2.394 167 Q HA 0.564 4.911 4.340 0.012 0.000 0.273 167 Q C -0.326 175.415 176.000 -0.433 0.000 1.089 167 Q CA -0.893 54.556 55.803 -0.590 0.000 0.812 167 Q CB 2.729 30.832 28.738 -1.057 0.000 1.353 167 Q HN 0.511 nan 8.270 nan 0.000 0.438 168 A N 0.639 123.296 122.820 -0.271 0.000 2.546 168 A HA 0.435 4.762 4.320 0.012 0.000 0.243 168 A C 1.163 178.718 177.584 -0.049 0.000 1.063 168 A CA 1.226 53.178 52.037 -0.142 0.000 0.757 168 A CB -0.647 18.288 19.000 -0.108 0.000 0.991 168 A HN 1.039 nan 8.150 nan 0.000 0.503 169 G N 0.997 109.809 108.800 0.020 0.000 2.308 169 G HA2 -0.221 3.746 3.960 0.012 0.000 0.221 169 G HA3 -0.221 3.746 3.960 0.012 0.000 0.221 169 G C 0.121 175.153 174.900 0.221 0.000 1.032 169 G CA 0.223 45.391 45.100 0.113 0.000 0.623 169 G HN 0.761 nan 8.290 nan 0.000 0.506 170 Y N 2.521 122.789 120.300 -0.052 0.000 2.425 170 Y HA 0.508 5.065 4.550 0.012 0.000 0.331 170 Y C 1.267 177.145 175.900 -0.035 0.000 1.157 170 Y CA -0.553 57.517 58.100 -0.051 0.000 1.372 170 Y CB 0.557 38.977 38.460 -0.067 0.000 1.253 170 Y HN 0.171 nan 8.280 nan 0.000 0.536 171 K N 1.859 122.303 120.400 0.073 0.000 2.110 171 K HA 0.673 5.000 4.320 0.012 0.000 0.263 171 K C 0.306 176.892 176.600 -0.022 0.000 0.975 171 K CA -0.632 55.672 56.287 0.028 0.000 0.895 171 K CB 1.477 33.974 32.500 -0.005 0.000 1.060 171 K HN 0.840 nan 8.250 nan 0.000 0.448 172 G N 0.941 109.668 108.800 -0.123 0.000 2.685 172 G HA2 0.530 4.497 3.960 0.012 0.000 0.298 172 G HA3 0.530 4.497 3.960 0.012 0.000 0.298 172 G C -1.371 173.200 174.900 -0.548 0.000 1.277 172 G CA -0.683 44.048 45.100 -0.614 0.000 0.986 172 G HN 0.517 nan 8.290 nan 0.000 0.487 173 R N -0.464 119.678 120.500 -0.596 0.000 2.599 173 R HA 0.639 4.986 4.340 0.012 0.000 0.295 173 R C -1.558 174.609 176.300 -0.222 0.000 0.963 173 R CA -0.444 55.504 56.100 -0.254 0.000 0.883 173 R CB 2.104 32.365 30.300 -0.064 0.000 1.171 173 R HN 0.329 nan 8.270 nan 0.000 0.450 174 V N 2.998 122.882 119.914 -0.051 0.000 2.555 174 V HA 0.531 4.658 4.120 0.012 0.000 0.302 174 V C -0.234 175.874 176.094 0.024 0.000 1.038 174 V CA -0.670 61.673 62.300 0.072 0.000 0.887 174 V CB 1.910 33.862 31.823 0.214 0.000 0.991 174 V HN 1.005 nan 8.190 nan 0.000 0.434 175 T N 0.337 114.896 114.554 0.009 0.000 2.906 175 T HA 0.962 5.319 4.350 0.012 0.000 0.295 175 T C -0.201 174.412 174.700 -0.145 0.000 1.061 175 T CA -0.399 61.639 62.100 -0.104 0.000 1.000 175 T CB 2.147 70.912 68.868 -0.172 0.000 1.103 175 T HN 1.465 nan 8.240 nan 0.000 0.486 176 G N -0.252 108.372 108.800 -0.292 0.000 2.355 176 G HA2 0.394 4.361 3.960 0.012 0.000 0.296 176 G HA3 0.394 4.361 3.960 0.012 0.000 0.296 176 G C -1.005 173.695 174.900 -0.334 0.000 1.507 176 G CA -0.865 44.058 45.100 -0.294 0.000 0.823 176 G HN 0.677 nan 8.290 nan 0.000 0.569 177 W N 1.145 122.470 121.300 0.042 0.000 3.330 177 W HA 0.338 5.005 4.660 0.012 0.000 0.348 177 W C 1.202 177.745 176.519 0.040 0.000 1.205 177 W CA -0.040 57.321 57.345 0.026 0.000 1.841 177 W CB 0.639 30.115 29.460 0.026 0.000 1.084 177 W HN 0.801 nan 8.180 nan 0.000 0.665 178 G N 1.441 110.363 108.800 0.202 0.000 2.683 178 G HA2 -0.041 3.926 3.960 0.012 0.000 0.260 178 G HA3 -0.041 3.926 3.960 0.012 0.000 0.260 178 G C 0.243 175.211 174.900 0.114 0.000 1.238 178 G CA -0.460 44.734 45.100 0.156 0.000 0.934 178 G HN -0.089 nan 8.290 nan 0.000 0.534 179 N N -0.808 117.949 118.700 0.096 0.000 2.294 179 N HA -0.037 4.710 4.740 0.012 0.000 0.248 179 N C 1.362 176.909 175.510 0.062 0.000 1.242 179 N CA 0.033 53.126 53.050 0.072 0.000 0.848 179 N CB 0.783 39.307 38.487 0.062 0.000 1.084 179 N HN 0.355 nan 8.380 nan 0.000 0.457 180 L N 0.857 122.111 121.223 0.051 0.000 2.558 180 L HA 0.081 4.428 4.340 0.012 0.000 0.225 180 L C 0.425 177.318 176.870 0.038 0.000 1.128 180 L CA 0.635 55.500 54.840 0.042 0.000 0.868 180 L CB -0.291 41.790 42.059 0.036 0.000 1.006 180 L HN 0.547 nan 8.230 nan 0.000 0.454 181 K N -1.594 118.828 120.400 0.038 0.000 2.568 181 K HA 0.193 4.520 4.320 0.012 0.000 0.273 181 K C -0.045 176.575 176.600 0.034 0.000 0.951 181 K CA -0.719 55.588 56.287 0.033 0.000 0.854 181 K CB 1.794 34.309 32.500 0.026 0.000 1.424 181 K HN -0.255 nan 8.250 nan 0.000 0.427 182 E N 0.535 120.755 120.200 0.033 0.000 2.086 182 E HA -0.193 4.164 4.350 0.012 0.000 0.200 182 E C 0.089 176.705 176.600 0.026 0.000 1.012 182 E CA 1.970 58.390 56.400 0.033 0.000 0.812 182 E CB 0.276 29.995 29.700 0.032 0.000 0.743 182 E HN 0.554 nan 8.360 nan 0.000 0.453 192 Q N 1.541 121.368 119.800 0.045 0.000 2.257 192 Q HA 0.586 4.933 4.340 0.012 0.000 0.262 192 Q C -2.692 173.345 176.000 0.062 0.000 0.997 192 Q CA -1.865 53.976 55.803 0.063 0.000 0.873 192 Q CB 2.388 31.165 28.738 0.065 0.000 1.312 192 Q HN 0.318 nan 8.270 nan 0.000 0.450 193 P HA 0.197 nan 4.420 nan 0.000 0.280 193 P C 0.192 177.539 177.300 0.077 0.000 1.272 193 P CA -0.407 62.734 63.100 0.069 0.000 0.819 193 P CB 1.244 32.985 31.700 0.067 0.000 1.122 194 S N -0.593 115.134 115.700 0.045 0.000 2.456 194 S HA 0.138 4.615 4.470 0.012 0.000 0.224 194 S C 0.739 175.351 174.600 0.020 0.000 1.035 194 S CA 0.443 58.659 58.200 0.028 0.000 0.940 194 S CB -0.346 62.859 63.200 0.008 0.000 0.799 194 S HN 0.437 nan 8.310 nan 0.000 0.508 195 V N -0.509 119.398 119.914 -0.012 0.000 3.130 195 V HA 0.670 4.798 4.120 0.012 0.000 0.310 195 V C -0.356 175.677 176.094 -0.103 0.000 1.158 195 V CA -1.510 60.708 62.300 -0.137 0.000 1.029 195 V CB 1.135 32.663 31.823 -0.493 0.000 1.057 195 V HN 0.199 nan 8.190 nan 0.000 0.436 196 L N 2.676 123.770 121.223 -0.215 0.000 2.628 196 L HA 0.191 4.538 4.340 0.012 0.000 0.292 196 L C 0.262 176.937 176.870 -0.325 0.000 1.250 196 L CA 1.399 55.897 54.840 -0.570 0.000 0.892 196 L CB -0.093 41.634 42.059 -0.554 0.000 1.138 196 L HN 0.856 nan 8.230 nan 0.000 0.502 197 Q N 3.651 123.260 119.800 -0.317 0.000 2.248 197 Q HA 0.677 5.024 4.340 0.012 0.000 0.263 197 Q C -1.105 174.804 176.000 -0.151 0.000 1.007 197 Q CA -0.584 55.123 55.803 -0.159 0.000 0.877 197 Q CB 2.287 30.970 28.738 -0.091 0.000 1.315 197 Q HN 0.575 nan 8.270 nan 0.000 0.454 198 V N 0.367 120.232 119.914 -0.082 0.000 2.971 198 V HA 0.782 4.909 4.120 0.012 0.000 0.309 198 V C -1.687 174.400 176.094 -0.012 0.000 1.130 198 V CA -0.641 61.622 62.300 -0.062 0.000 0.964 198 V CB 2.386 34.165 31.823 -0.073 0.000 1.029 198 V HN 0.526 nan 8.190 nan 0.000 0.427 199 V N 5.599 125.519 119.914 0.010 0.000 2.969 199 V HA 0.677 4.805 4.120 0.012 0.000 0.304 199 V C -1.473 174.650 176.094 0.047 0.000 1.192 199 V CA -0.633 61.697 62.300 0.050 0.000 0.962 199 V CB 2.673 34.546 31.823 0.083 0.000 1.045 199 V HN 1.005 nan 8.190 nan 0.000 0.428 200 N N 5.641 124.383 118.700 0.071 0.000 2.400 200 N HA 0.765 5.513 4.740 0.012 0.000 0.288 200 N C -1.197 174.347 175.510 0.056 0.000 1.024 200 N CA -0.188 52.888 53.050 0.042 0.000 0.894 200 N CB 1.863 40.385 38.487 0.058 0.000 1.173 200 N HN 0.617 nan 8.380 nan 0.000 0.487 201 L N 2.060 123.273 121.223 -0.017 0.000 2.409 201 L HA 0.602 4.949 4.340 0.012 0.000 0.262 201 L C -2.454 174.350 176.870 -0.110 0.000 0.992 201 L CA -1.919 52.840 54.840 -0.135 0.000 0.817 201 L CB 2.953 45.005 42.059 -0.012 0.000 1.350 201 L HN 0.286 nan 8.230 nan 0.000 0.411 202 P HA 0.321 nan 4.420 nan 0.000 0.282 202 P C -0.602 176.671 177.300 -0.045 0.000 1.249 202 P CA -0.315 62.716 63.100 -0.115 0.000 0.806 202 P CB 1.174 32.776 31.700 -0.163 0.000 0.984 203 I N 1.591 122.162 120.570 0.002 0.000 2.575 203 I HA 0.113 4.290 4.170 0.012 0.000 0.285 203 I C 0.389 176.446 176.117 -0.099 0.000 1.085 203 I CA -0.224 61.044 61.300 -0.054 0.000 1.403 203 I CB 0.774 38.692 38.000 -0.136 0.000 1.409 203 I HN 0.035 nan 8.210 nan 0.000 0.557 204 V N 5.214 125.040 119.914 -0.146 0.000 2.667 204 V HA 0.217 4.345 4.120 0.012 0.000 0.308 204 V C -0.244 175.741 176.094 -0.182 0.000 1.048 204 V CA -0.955 61.219 62.300 -0.209 0.000 0.928 204 V CB 1.744 33.307 31.823 -0.432 0.000 1.004 204 V HN 0.638 nan 8.190 nan 0.000 0.444 205 E N 1.911 122.021 120.200 -0.150 0.000 2.502 205 E HA -0.011 4.346 4.350 0.012 0.000 0.261 205 E C 1.083 177.624 176.600 -0.098 0.000 0.974 205 E CA 0.273 56.610 56.400 -0.105 0.000 0.936 205 E CB 0.271 29.924 29.700 -0.077 0.000 0.926 205 E HN 0.532 nan 8.360 nan 0.000 0.459 206 R N 4.279 124.749 120.500 -0.050 0.000 2.096 206 R HA -0.149 4.199 4.340 0.012 0.000 0.240 206 R C -0.838 175.464 176.300 0.004 0.000 1.139 206 R CA 1.694 57.790 56.100 -0.006 0.000 0.952 206 R CB -0.933 29.381 30.300 0.022 0.000 0.854 206 R HN 0.476 nan 8.270 nan 0.000 0.436 207 P HA -0.150 nan 4.420 nan 0.000 0.215 207 P C 1.291 178.596 177.300 0.009 0.000 1.157 207 P CA 1.234 64.341 63.100 0.011 0.000 0.874 207 P CB -0.020 31.683 31.700 0.005 0.000 0.790 208 V N -0.594 119.298 119.914 -0.036 0.000 2.343 208 V HA -0.281 3.846 4.120 0.012 0.000 0.247 208 V C 2.599 178.644 176.094 -0.080 0.000 1.051 208 V CA 1.997 64.259 62.300 -0.064 0.000 1.036 208 V CB -1.627 30.107 31.823 -0.149 0.000 0.654 208 V HN 0.198 nan 8.190 nan 0.000 0.451 209 c N -0.344 118.183 118.600 -0.122 0.000 2.429 209 c HA -0.161 4.416 4.570 0.012 0.000 0.277 209 c C 2.811 177.037 174.090 0.225 0.000 1.262 209 c CA 1.098 57.408 56.329 -0.032 0.000 1.733 209 c CB -0.886 41.599 42.510 -0.041 0.000 2.010 209 c HN 0.515 nan 8.230 nan 0.000 0.483 210 K N 0.845 121.341 120.400 0.161 0.000 2.026 210 K HA -0.108 4.219 4.320 0.012 0.000 0.208 210 K C 1.308 177.995 176.600 0.144 0.000 1.048 210 K CA 1.476 57.859 56.287 0.160 0.000 0.929 210 K CB -0.213 32.349 32.500 0.103 0.000 0.713 210 K HN 0.369 nan 8.250 nan 0.000 0.439 211 D N -0.668 119.802 120.400 0.117 0.000 2.363 211 D HA -0.051 4.597 4.640 0.012 0.000 0.226 211 D C 1.086 177.473 176.300 0.145 0.000 1.020 211 D CA 0.629 54.696 54.000 0.110 0.000 0.892 211 D CB 0.180 41.030 40.800 0.083 0.000 0.900 211 D HN 0.207 nan 8.370 nan 0.000 0.531 212 S N -1.844 113.979 115.700 0.205 0.000 2.540 212 S HA 0.120 4.597 4.470 0.012 0.000 0.218 212 S C 0.794 175.539 174.600 0.242 0.000 0.977 212 S CA -0.274 58.078 58.200 0.254 0.000 0.918 212 S CB 0.719 64.166 63.200 0.411 0.000 0.806 212 S HN 0.052 nan 8.310 nan 0.000 0.496 213 T N -0.118 114.568 114.554 0.220 0.000 2.843 213 T HA 0.473 4.830 4.350 0.012 0.000 0.302 213 T C -0.001 174.775 174.700 0.126 0.000 1.232 213 T CA -0.756 61.463 62.100 0.198 0.000 1.009 213 T CB 1.663 70.697 68.868 0.276 0.000 1.254 213 T HN 0.065 nan 8.240 nan 0.000 0.504 214 R N 0.770 121.323 120.500 0.087 0.000 2.223 214 R HA 0.231 4.578 4.340 0.012 0.000 0.198 214 R C 0.701 177.004 176.300 0.005 0.000 0.984 214 R CA 0.074 56.198 56.100 0.040 0.000 1.018 214 R CB 0.106 30.418 30.300 0.021 0.000 0.945 214 R HN 0.505 nan 8.270 nan 0.000 0.479 215 I N 2.258 122.822 120.570 -0.011 0.000 2.752 215 I HA -0.064 4.113 4.170 0.012 0.000 0.287 215 I C 0.907 176.994 176.117 -0.050 0.000 1.188 215 I CA 0.310 61.551 61.300 -0.099 0.000 1.427 215 I CB 0.093 37.947 38.000 -0.243 0.000 1.365 215 I HN 0.029 nan 8.210 nan 0.000 0.585 216 R N 7.010 127.463 120.500 -0.079 0.000 2.248 216 R HA 0.375 4.723 4.340 0.012 0.000 0.328 216 R C -0.416 175.871 176.300 -0.022 0.000 1.067 216 R CA -0.443 55.635 56.100 -0.038 0.000 0.924 216 R CB 0.261 30.529 30.300 -0.054 0.000 1.013 216 R HN 0.649 nan 8.270 nan 0.000 0.454 217 I N 1.641 122.232 120.570 0.033 0.000 2.428 217 I HA 0.447 4.624 4.170 0.012 0.000 0.296 217 I C 0.173 176.340 176.117 0.084 0.000 0.985 217 I CA -0.560 60.787 61.300 0.078 0.000 1.260 217 I CB 1.975 40.068 38.000 0.155 0.000 1.389 217 I HN 0.630 nan 8.210 nan 0.000 0.484 218 T N 0.266 114.877 114.554 0.095 0.000 2.910 218 T HA 0.345 4.702 4.350 0.012 0.000 0.279 218 T C 0.555 175.319 174.700 0.106 0.000 0.989 218 T CA -0.483 61.661 62.100 0.074 0.000 0.968 218 T CB 1.240 70.133 68.868 0.041 0.000 1.135 218 T HN 0.636 nan 8.240 nan 0.000 0.562 219 D N 0.351 120.792 120.400 0.069 0.000 2.312 219 D HA -0.016 4.632 4.640 0.012 0.000 0.211 219 D C 1.076 177.426 176.300 0.084 0.000 0.964 219 D CA 0.573 54.612 54.000 0.065 0.000 0.877 219 D CB -0.153 40.651 40.800 0.006 0.000 0.924 219 D HN 0.460 nan 8.370 nan 0.000 0.515 220 N N 0.392 119.147 118.700 0.093 0.000 2.370 220 N HA 0.052 4.799 4.740 0.012 0.000 0.198 220 N C 0.289 175.948 175.510 0.249 0.000 1.156 220 N CA 0.259 53.388 53.050 0.133 0.000 0.839 220 N CB 0.283 38.801 38.487 0.052 0.000 0.989 220 N HN 0.379 nan 8.380 nan 0.000 0.468 221 M N -0.613 119.159 119.600 0.287 0.000 2.575 221 M HA 0.577 5.065 4.480 0.012 0.000 0.284 221 M C -1.268 175.243 176.300 0.353 0.000 1.253 221 M CA -1.202 54.265 55.300 0.279 0.000 0.861 221 M CB 2.380 35.149 32.600 0.280 0.000 1.733 221 M HN -0.113 nan 8.290 nan 0.000 0.462 222 F N -0.143 119.891 119.950 0.140 0.000 2.626 222 F HA 0.921 5.455 4.527 0.012 0.000 0.311 222 F C -1.017 174.678 175.800 -0.175 0.000 1.088 222 F CA -1.294 56.696 58.000 -0.016 0.000 0.949 222 F CB 0.989 39.913 39.000 -0.127 0.000 1.322 222 F HN 1.027 nan 8.300 nan 0.000 0.461 223 c N 1.812 120.279 118.600 -0.223 0.000 2.562 223 c HA 1.034 5.611 4.570 0.012 0.000 0.332 223 c C -0.413 173.541 174.090 -0.226 0.000 1.201 223 c CA 0.035 55.999 56.329 -0.610 0.000 1.803 223 c CB 0.680 42.413 42.510 -1.294 0.000 2.328 223 c HN 1.536 nan 8.230 nan 0.000 0.500 224 A N 1.535 124.282 122.820 -0.123 0.000 2.572 224 A HA 1.057 5.384 4.320 0.012 0.000 0.295 224 A C -0.143 177.515 177.584 0.124 0.000 1.072 224 A CA 0.266 52.297 52.037 -0.011 0.000 0.691 224 A CB 1.289 20.264 19.000 -0.042 0.000 1.291 224 A HN 2.989 nan 8.150 nan 0.000 0.404 225 G N -0.816 108.030 108.800 0.076 0.000 2.361 225 G HA2 0.427 4.395 3.960 0.012 0.000 0.305 225 G HA3 0.427 4.395 3.960 0.012 0.000 0.305 225 G C -1.479 173.456 174.900 0.057 0.000 1.367 225 G CA -0.897 44.261 45.100 0.098 0.000 0.951 225 G HN 0.838 nan 8.290 nan 0.000 0.615 226 Y N 0.722 121.132 120.300 0.183 0.000 2.307 226 Y HA 0.545 5.102 4.550 0.012 0.000 0.324 226 Y C 1.347 177.359 175.900 0.187 0.000 1.238 226 Y CA -0.092 58.101 58.100 0.155 0.000 1.280 226 Y CB 1.186 39.697 38.460 0.085 0.000 1.248 226 Y HN 0.411 nan 8.280 nan 0.000 0.508 227 K N 2.911 123.531 120.400 0.367 0.000 2.126 227 K HA 0.170 4.497 4.320 0.012 0.000 0.257 227 K C -1.772 174.925 176.600 0.163 0.000 1.007 227 K CA -1.540 54.915 56.287 0.280 0.000 0.928 227 K CB 0.470 33.112 32.500 0.238 0.000 1.013 227 K HN 0.313 nan 8.250 nan 0.000 0.473 228 P HA -0.220 nan 4.420 nan 0.000 0.218 228 P C 0.369 177.700 177.300 0.052 0.000 1.146 228 P CA 1.365 64.498 63.100 0.055 0.000 0.813 228 P CB 0.102 31.827 31.700 0.041 0.000 0.778 229 D N -0.625 119.815 120.400 0.067 0.000 2.339 229 D HA -0.066 4.581 4.640 0.012 0.000 0.217 229 D C 1.031 177.359 176.300 0.047 0.000 1.050 229 D CA 0.297 54.327 54.000 0.050 0.000 0.856 229 D CB -0.117 40.715 40.800 0.052 0.000 0.922 229 D HN 0.218 nan 8.370 nan 0.000 0.518 230 E N 0.476 120.716 120.200 0.066 0.000 2.435 230 E HA 0.099 4.457 4.350 0.012 0.000 0.195 230 E C 1.169 177.741 176.600 -0.047 0.000 1.029 230 E CA 0.356 56.786 56.400 0.050 0.000 0.865 230 E CB 0.022 29.821 29.700 0.165 0.000 0.833 230 E HN 0.443 nan 8.360 nan 0.000 0.510 231 G N 2.258 111.026 108.800 -0.055 0.000 2.273 231 G HA2 -0.309 3.659 3.960 0.012 0.000 0.280 231 G HA3 -0.309 3.659 3.960 0.012 0.000 0.280 231 G C -0.234 174.552 174.900 -0.190 0.000 1.047 231 G CA 0.796 45.841 45.100 -0.091 0.000 0.869 231 G HN 0.168 nan 8.290 nan 0.000 0.502 232 K N -0.914 119.302 120.400 -0.306 0.000 2.557 232 K HA 0.526 4.853 4.320 0.012 0.000 0.261 232 K C 0.266 176.645 176.600 -0.369 0.000 0.932 232 K CA -1.017 54.957 56.287 -0.521 0.000 0.829 232 K CB 1.958 33.754 32.500 -1.173 0.000 1.358 232 K HN 0.297 nan 8.250 nan 0.000 0.430 233 R N 0.323 120.740 120.500 -0.139 0.000 3.029 233 R HA 0.855 5.202 4.340 0.012 0.000 0.239 233 R C -0.430 175.984 176.300 0.190 0.000 1.351 233 R CA -1.476 54.665 56.100 0.069 0.000 1.052 233 R CB 1.609 31.927 30.300 0.030 0.000 1.354 233 R HN 0.745 nan 8.270 nan 0.000 0.499 234 G N 0.523 109.428 108.800 0.174 0.000 2.351 234 G HA2 0.259 4.227 3.960 0.012 0.000 0.472 234 G HA3 0.259 4.227 3.960 0.012 0.000 0.472 234 G C -2.001 172.990 174.900 0.151 0.000 1.570 234 G CA -0.601 44.601 45.100 0.170 0.000 0.921 234 G HN 0.592 nan 8.290 nan 0.000 0.674 235 D N -0.483 119.989 120.400 0.120 0.000 2.710 235 D HA 0.764 5.412 4.640 0.012 0.000 0.276 235 D C 0.237 176.603 176.300 0.109 0.000 1.267 235 D CA 0.618 54.686 54.000 0.114 0.000 0.772 235 D CB 1.547 42.392 40.800 0.075 0.000 1.299 235 D HN 1.198 nan 8.370 nan 0.000 0.421 236 A N -0.115 122.771 122.820 0.110 0.000 2.242 236 A HA 0.786 5.113 4.320 0.012 0.000 0.304 236 A C -0.117 177.511 177.584 0.074 0.000 1.100 236 A CA -0.189 51.907 52.037 0.097 0.000 0.860 236 A CB 0.846 19.905 19.000 0.098 0.000 1.168 236 A HN 0.661 nan 8.150 nan 0.000 0.503 237 c N -1.335 117.313 118.600 0.081 0.000 3.316 237 c HA 0.527 5.104 4.570 0.012 0.000 0.360 237 c C -0.149 174.002 174.090 0.101 0.000 1.560 237 c CA -0.512 55.865 56.329 0.081 0.000 1.229 237 c CB 0.881 43.433 42.510 0.071 0.000 1.823 237 c HN 1.046 nan 8.230 nan 0.000 0.440 238 E N 0.181 120.441 120.200 0.099 0.000 2.608 238 E HA 0.328 4.686 4.350 0.012 0.000 0.259 238 E C 1.078 177.754 176.600 0.127 0.000 0.951 238 E CA 1.668 58.136 56.400 0.115 0.000 0.945 238 E CB 0.036 29.785 29.700 0.081 0.000 0.916 238 E HN 1.394 nan 8.360 nan 0.000 0.477 239 G N 4.407 113.301 108.800 0.156 0.000 2.258 239 G HA2 -0.251 3.717 3.960 0.012 0.000 0.233 239 G HA3 -0.251 3.717 3.960 0.012 0.000 0.233 239 G C 0.687 175.701 174.900 0.190 0.000 1.006 239 G CA 0.300 45.501 45.100 0.168 0.000 0.620 239 G HN 0.664 nan 8.290 nan 0.000 0.511 240 D N 1.004 121.505 120.400 0.168 0.000 2.305 240 D HA 0.150 4.797 4.640 0.012 0.000 0.206 240 D C 1.992 178.391 176.300 0.165 0.000 0.974 240 D CA 1.020 55.114 54.000 0.157 0.000 0.871 240 D CB 0.048 40.922 40.800 0.123 0.000 0.947 240 D HN 0.718 nan 8.370 nan 0.000 0.516 241 S N -0.726 115.085 115.700 0.185 0.000 2.566 241 S HA 0.286 4.763 4.470 0.012 0.000 0.280 241 S C 1.506 176.194 174.600 0.145 0.000 1.343 241 S CA 0.480 58.804 58.200 0.207 0.000 1.036 241 S CB 1.358 64.794 63.200 0.394 0.000 0.866 241 S HN 0.390 nan 8.310 nan 0.000 0.526 242 G N 1.390 110.251 108.800 0.101 0.000 2.253 242 G HA2 -0.130 3.837 3.960 0.012 0.000 0.251 242 G HA3 -0.130 3.837 3.960 0.012 0.000 0.251 242 G C 0.601 175.583 174.900 0.137 0.000 0.998 242 G CA 0.204 45.339 45.100 0.058 0.000 0.621 242 G HN 1.502 nan 8.290 nan 0.000 0.524 243 G N 0.911 109.812 108.800 0.168 0.000 2.634 243 G HA2 0.584 4.551 3.960 0.012 0.000 0.255 243 G HA3 0.584 4.551 3.960 0.012 0.000 0.255 243 G C -2.005 173.036 174.900 0.234 0.000 1.205 243 G CA -0.195 45.021 45.100 0.193 0.000 0.884 243 G HN 0.375 nan 8.290 nan 0.000 0.549 244 P HA 0.285 nan 4.420 nan 0.000 0.288 244 P C -1.379 176.107 177.300 0.311 0.000 1.267 244 P CA -0.526 62.733 63.100 0.265 0.000 0.815 244 P CB 1.409 33.241 31.700 0.219 0.000 0.989 245 F N 4.903 124.949 119.950 0.161 0.000 2.361 245 F HA 0.402 4.936 4.527 0.012 0.000 0.364 245 F C -0.430 175.437 175.800 0.111 0.000 1.117 245 F CA -0.587 57.472 58.000 0.098 0.000 1.071 245 F CB 0.761 39.749 39.000 -0.020 0.000 1.188 245 F HN 0.180 nan 8.300 nan 0.000 0.464 246 V N 4.151 123.972 119.914 -0.156 0.000 2.919 246 V HA 0.705 4.832 4.120 0.012 0.000 0.316 246 V C -0.658 175.440 176.094 0.007 0.000 1.077 246 V CA -0.956 61.359 62.300 0.025 0.000 0.977 246 V CB 2.067 33.968 31.823 0.130 0.000 1.039 246 V HN 0.861 nan 8.190 nan 0.000 0.441 247 M N 2.194 121.896 119.600 0.170 0.000 2.572 247 M HA 0.537 5.024 4.480 0.012 0.000 0.299 247 M C -0.901 175.358 176.300 -0.069 0.000 1.205 247 M CA -0.575 54.763 55.300 0.063 0.000 0.876 247 M CB 2.776 35.392 32.600 0.027 0.000 1.728 247 M HN 0.814 nan 8.290 nan 0.000 0.458 248 K N 1.391 121.502 120.400 -0.481 0.000 2.263 248 K HA 0.374 4.701 4.320 0.012 0.000 0.272 248 K C -0.493 175.859 176.600 -0.414 0.000 1.033 248 K CA -0.213 55.558 56.287 -0.861 0.000 0.884 248 K CB 1.352 32.942 32.500 -1.516 0.000 1.107 248 K HN 0.648 nan 8.250 nan 0.000 0.460 249 S N 5.118 120.706 115.700 -0.188 0.000 2.525 249 S HA 0.129 4.607 4.470 0.012 0.000 0.285 249 S C -1.432 173.014 174.600 -0.257 0.000 1.283 249 S CA -1.252 56.881 58.200 -0.111 0.000 1.072 249 S CB 0.658 63.941 63.200 0.138 0.000 0.867 249 S HN 0.621 nan 8.310 nan 0.000 0.492 250 P HA 0.103 nan 4.420 nan 0.000 0.245 250 P C 0.571 177.564 177.300 -0.511 0.000 1.206 250 P CA 0.450 63.238 63.100 -0.521 0.000 0.781 250 P CB -0.019 31.295 31.700 -0.643 0.000 0.994 251 F N 1.716 121.624 119.950 -0.071 0.000 2.317 251 F HA 0.100 4.634 4.527 0.012 0.000 0.293 251 F C 1.939 177.721 175.800 -0.030 0.000 1.085 251 F CA 1.152 59.122 58.000 -0.049 0.000 1.390 251 F CB -0.982 37.987 39.000 -0.052 0.000 1.077 251 F HN 0.080 nan 8.300 nan 0.000 0.517 252 N N -1.846 116.944 118.700 0.149 0.000 2.160 252 N HA 0.094 4.842 4.740 0.012 0.000 0.226 252 N C -0.058 175.472 175.510 0.034 0.000 1.256 252 N CA 0.156 53.266 53.050 0.099 0.000 0.890 252 N CB 0.084 38.656 38.487 0.141 0.000 1.116 252 N HN -0.034 nan 8.380 nan 0.000 0.517 253 N N 0.313 118.992 118.700 -0.034 0.000 2.753 253 N HA -0.162 4.585 4.740 0.012 0.000 0.251 253 N C -1.013 174.418 175.510 -0.132 0.000 1.097 253 N CA 0.763 53.748 53.050 -0.108 0.000 0.786 253 N CB -0.737 37.711 38.487 -0.066 0.000 1.137 253 N HN 0.476 nan 8.380 nan 0.000 0.566 254 R N -1.052 119.400 120.500 -0.081 0.000 2.573 254 R HA 0.422 4.769 4.340 0.012 0.000 0.272 254 R C -0.531 175.620 176.300 -0.249 0.000 1.009 254 R CA -0.506 55.515 56.100 -0.131 0.000 1.059 254 R CB 0.647 30.833 30.300 -0.190 0.000 1.112 254 R HN 0.118 nan 8.270 nan 0.000 0.517 255 W N 1.523 122.695 121.300 -0.214 0.000 2.351 255 W HA 0.279 4.946 4.660 0.012 0.000 0.311 255 W C -0.606 175.612 176.519 -0.503 0.000 1.168 255 W CA 0.013 57.206 57.345 -0.252 0.000 1.200 255 W CB 0.642 29.925 29.460 -0.295 0.000 1.221 255 W HN 0.388 nan 8.180 nan 0.000 0.519 256 Y N 1.489 121.789 120.300 -0.001 0.000 2.393 256 Y HA 0.209 4.767 4.550 0.012 0.000 0.341 256 Y C 0.173 176.059 175.900 -0.023 0.000 0.988 256 Y CA -1.263 56.812 58.100 -0.041 0.000 1.078 256 Y CB 1.832 40.283 38.460 -0.015 0.000 1.203 256 Y HN 0.303 nan 8.280 nan 0.000 0.453 257 Q N 3.519 123.375 119.800 0.094 0.000 2.361 257 Q HA 0.191 4.538 4.340 0.012 0.000 0.250 257 Q C 0.020 176.161 176.000 0.234 0.000 1.023 257 Q CA -0.360 55.515 55.803 0.120 0.000 0.915 257 Q CB 0.595 29.367 28.738 0.057 0.000 1.238 257 Q HN 0.751 nan 8.270 nan 0.000 0.451 258 M N 1.985 121.770 119.600 0.309 0.000 2.501 258 M HA 0.277 4.764 4.480 0.012 0.000 0.261 258 M C 0.713 177.218 176.300 0.342 0.000 1.129 258 M CA 0.535 56.002 55.300 0.277 0.000 1.126 258 M CB 0.114 32.849 32.600 0.225 0.000 1.359 258 M HN 0.581 nan 8.290 nan 0.000 0.471 259 G N 0.101 109.165 108.800 0.439 0.000 2.708 259 G HA2 0.734 4.702 3.960 0.012 0.000 0.289 259 G HA3 0.734 4.702 3.960 0.012 0.000 0.289 259 G C -1.488 173.609 174.900 0.329 0.000 1.416 259 G CA -0.603 44.702 45.100 0.340 0.000 0.829 259 G HN 0.123 nan 8.290 nan 0.000 0.480 260 I N 0.585 121.319 120.570 0.272 0.000 2.466 260 I HA 0.256 4.433 4.170 0.012 0.000 0.289 260 I C -0.072 176.185 176.117 0.233 0.000 1.026 260 I CA -1.057 60.397 61.300 0.258 0.000 1.078 260 I CB 2.375 40.485 38.000 0.184 0.000 1.249 260 I HN 0.131 nan 8.210 nan 0.000 0.429 261 V N 5.226 125.278 119.914 0.229 0.000 2.475 261 V HA -0.046 4.081 4.120 0.012 0.000 0.292 261 V C 0.920 177.006 176.094 -0.014 0.000 1.003 261 V CA 0.740 63.011 62.300 -0.048 0.000 1.120 261 V CB 0.672 32.540 31.823 0.075 0.000 0.937 261 V HN 0.971 nan 8.190 nan 0.000 0.476 262 S N 5.471 121.073 115.700 -0.162 0.000 2.738 262 S HA 0.313 4.790 4.470 0.012 0.000 0.216 262 S C 0.049 174.729 174.600 0.133 0.000 0.968 262 S CA 0.036 58.303 58.200 0.111 0.000 0.879 262 S CB 0.465 63.739 63.200 0.123 0.000 0.837 262 S HN 0.875 nan 8.310 nan 0.000 0.622 263 W N -0.183 121.036 121.300 -0.134 0.000 3.066 263 W HA 0.644 5.311 4.660 0.011 0.000 0.330 263 W C -0.659 175.849 176.519 -0.019 0.000 1.253 263 W CA -0.688 56.575 57.345 -0.137 0.000 1.187 263 W CB 0.370 29.706 29.460 -0.208 0.000 1.434 263 W HN 0.464 nan 8.180 nan 0.000 0.572 264 G N 0.488 109.424 108.800 0.226 0.000 2.649 264 G HA2 0.522 4.490 3.960 0.012 0.000 0.290 264 G HA3 0.522 4.490 3.960 0.012 0.000 0.290 264 G C -2.119 172.969 174.900 0.313 0.000 1.426 264 G CA -0.927 44.255 45.100 0.135 0.000 0.794 264 G HN 0.393 nan 8.290 nan 0.000 0.483 265 E N 0.372 120.723 120.200 0.250 0.000 2.121 265 E HA 0.514 4.871 4.350 0.012 0.000 0.255 265 E C 0.575 177.255 176.600 0.133 0.000 0.906 265 E CA 0.292 56.824 56.400 0.220 0.000 0.745 265 E CB 1.325 31.167 29.700 0.236 0.000 1.155 265 E HN 1.395 nan 8.360 nan 0.000 0.424 266 G N 1.644 110.514 108.800 0.118 0.000 2.681 266 G HA2 -0.233 3.734 3.960 0.012 0.000 0.220 266 G HA3 -0.233 3.734 3.960 0.012 0.000 0.220 266 G C -0.555 174.385 174.900 0.066 0.000 1.353 266 G CA -0.607 44.541 45.100 0.080 0.000 0.872 266 G HN 0.604 nan 8.290 nan 0.000 0.557 267 c N -0.646 117.982 118.600 0.048 0.000 2.446 267 c HA 0.680 5.258 4.570 0.012 0.000 0.329 267 c C 0.386 174.493 174.090 0.029 0.000 1.166 267 c CA 0.741 57.095 56.329 0.041 0.000 1.341 267 c CB 1.003 43.543 42.510 0.049 0.000 1.970 267 c HN 1.431 nan 8.230 nan 0.000 0.452 268 D N 1.690 122.102 120.400 0.020 0.000 2.772 268 D HA -0.162 4.485 4.640 0.012 0.000 0.233 268 D C 0.250 176.545 176.300 -0.008 0.000 1.143 268 D CA 0.928 54.935 54.000 0.013 0.000 0.700 268 D CB -0.327 40.493 40.800 0.033 0.000 1.076 268 D HN 0.666 nan 8.370 nan 0.000 0.430 269 R N 0.841 121.326 120.500 -0.026 0.000 2.410 269 R HA 0.253 4.600 4.340 0.012 0.000 0.288 269 R C 0.120 176.375 176.300 -0.076 0.000 1.051 269 R CA -0.671 55.411 56.100 -0.031 0.000 1.021 269 R CB 0.597 30.889 30.300 -0.014 0.000 1.032 269 R HN 0.158 nan 8.270 nan 0.000 0.481 270 D N 0.768 121.136 120.400 -0.054 0.000 2.443 270 D HA 0.061 4.708 4.640 0.012 0.000 0.239 270 D C 1.377 177.614 176.300 -0.105 0.000 1.136 270 D CA 1.147 55.104 54.000 -0.071 0.000 0.879 270 D CB 0.781 41.566 40.800 -0.025 0.000 1.195 270 D HN 0.801 nan 8.370 nan 0.000 0.443 271 G N 1.306 110.002 108.800 -0.172 0.000 2.189 271 G HA2 -0.265 3.702 3.960 0.012 0.000 0.267 271 G HA3 -0.265 3.702 3.960 0.012 0.000 0.267 271 G C 0.438 175.180 174.900 -0.263 0.000 0.975 271 G CA 0.407 45.417 45.100 -0.149 0.000 0.644 271 G HN 0.428 nan 8.290 nan 0.000 0.537 272 K N -0.841 119.294 120.400 -0.443 0.000 2.295 272 K HA 0.766 5.093 4.320 0.012 0.000 0.239 272 K C -0.903 175.267 176.600 -0.717 0.000 0.991 272 K CA -0.638 55.462 56.287 -0.311 0.000 0.845 272 K CB 1.665 34.114 32.500 -0.084 0.000 1.197 272 K HN 0.189 nan 8.250 nan 0.000 0.441 273 Y N -1.603 118.690 120.300 -0.012 0.000 2.562 273 Y HA 0.362 4.919 4.550 0.012 0.000 0.345 273 Y C 0.628 176.369 175.900 -0.264 0.000 1.045 273 Y CA -1.126 56.884 58.100 -0.151 0.000 1.028 273 Y CB 2.038 40.332 38.460 -0.277 0.000 1.297 273 Y HN 0.697 nan 8.280 nan 0.000 0.463 274 G N 1.304 110.048 108.800 -0.094 0.000 2.432 274 G HA2 0.447 4.414 3.960 0.012 0.000 0.257 274 G HA3 0.447 4.414 3.960 0.012 0.000 0.257 274 G C -1.416 173.123 174.900 -0.601 0.000 1.238 274 G CA -0.091 44.849 45.100 -0.266 0.000 0.838 274 G HN 0.357 nan 8.290 nan 0.000 0.547 275 F N 0.287 119.732 119.950 -0.843 0.000 2.450 275 F HA 0.571 5.105 4.527 0.012 0.000 0.332 275 F C -0.391 174.818 175.800 -0.985 0.000 1.093 275 F CA -0.315 57.163 58.000 -0.871 0.000 1.003 275 F CB 2.138 40.294 39.000 -1.407 0.000 1.151 275 F HN 0.340 nan 8.300 nan 0.000 0.474 276 Y N 0.062 119.999 120.300 -0.605 0.000 2.499 276 Y HA 0.389 4.946 4.550 0.012 0.000 0.347 276 Y C 0.103 175.726 175.900 -0.463 0.000 0.987 276 Y CA -1.246 56.456 58.100 -0.663 0.000 1.044 276 Y CB 1.887 39.550 38.460 -1.328 0.000 1.245 276 Y HN 0.387 nan 8.280 nan 0.000 0.461 277 T N 2.504 117.045 114.554 -0.021 0.000 2.870 277 T HA -0.023 4.334 4.350 0.012 0.000 0.300 277 T C -0.161 174.651 174.700 0.188 0.000 0.989 277 T CA -0.161 62.001 62.100 0.102 0.000 1.139 277 T CB -0.124 68.825 68.868 0.135 0.000 0.920 277 T HN 0.456 nan 8.240 nan 0.000 0.537 278 H N 4.496 123.689 119.070 0.205 0.000 3.291 278 H HA 0.124 4.687 4.556 0.012 0.000 0.256 278 H C 1.088 176.566 175.328 0.250 0.000 1.315 278 H CA -0.434 55.804 56.048 0.317 0.000 1.521 278 H CB -0.209 29.716 29.762 0.273 0.000 1.621 278 H HN 0.391 nan 8.280 nan 0.000 0.498 279 V N 5.645 125.790 119.914 0.386 0.000 2.332 279 V HA -0.297 3.830 4.120 0.012 0.000 0.248 279 V C 2.196 178.529 176.094 0.399 0.000 1.055 279 V CA 1.906 64.414 62.300 0.346 0.000 1.038 279 V CB -0.846 31.155 31.823 0.298 0.000 0.651 279 V HN 0.580 nan 8.190 nan 0.000 0.450 280 F N 1.262 121.438 119.950 0.376 0.000 2.186 280 F HA -0.119 4.416 4.527 0.012 0.000 0.299 280 F C 2.454 178.374 175.800 0.200 0.000 1.090 280 F CA 1.717 59.877 58.000 0.267 0.000 1.307 280 F CB -0.316 38.832 39.000 0.247 0.000 1.019 280 F HN -0.057 nan 8.300 nan 0.000 0.489 281 R N 0.154 120.663 120.500 0.016 0.000 2.249 281 R HA -0.044 4.303 4.340 0.012 0.000 0.230 281 R C 1.361 177.573 176.300 -0.146 0.000 1.121 281 R CA 1.298 57.240 56.100 -0.263 0.000 0.997 281 R CB -0.330 29.787 30.300 -0.306 0.000 0.867 281 R HN 0.430 nan 8.270 nan 0.000 0.465 282 L N -0.659 120.568 121.223 0.007 0.000 2.808 282 L HA 0.190 4.537 4.340 0.012 0.000 0.246 282 L C 1.640 178.606 176.870 0.160 0.000 1.153 282 L CA -0.145 54.762 54.840 0.112 0.000 0.956 282 L CB 0.166 42.333 42.059 0.180 0.000 1.270 282 L HN 0.025 nan 8.230 nan 0.000 0.528 283 K N 1.047 121.454 120.400 0.013 0.000 2.103 283 K HA -0.213 4.114 4.320 0.012 0.000 0.207 283 K C 1.787 178.401 176.600 0.022 0.000 1.048 283 K CA 1.493 57.801 56.287 0.034 0.000 0.930 283 K CB 0.219 32.711 32.500 -0.012 0.000 0.716 283 K HN 0.165 nan 8.250 nan 0.000 0.444 284 K N -0.403 119.993 120.400 -0.007 0.000 2.032 284 K HA -0.214 4.114 4.320 0.012 0.000 0.209 284 K C 1.611 178.244 176.600 0.054 0.000 1.048 284 K CA 1.974 58.265 56.287 0.007 0.000 0.927 284 K CB -0.402 32.102 32.500 0.007 0.000 0.712 284 K HN 0.335 nan 8.250 nan 0.000 0.441 285 W N 1.333 122.624 121.300 -0.015 0.000 2.363 285 W HA -0.112 4.557 4.660 0.015 0.000 0.296 285 W C 1.453 177.951 176.519 -0.035 0.000 1.212 285 W CA 1.285 58.625 57.345 -0.007 0.000 1.260 285 W CB -0.180 29.324 29.460 0.073 0.000 1.131 285 W HN -0.038 nan 8.180 nan 0.000 0.530 286 I N 0.521 121.047 120.570 -0.072 0.000 2.179 286 I HA -0.370 3.807 4.170 0.012 0.000 0.242 286 I C 2.583 178.437 176.117 -0.439 0.000 1.088 286 I CA 1.885 62.978 61.300 -0.344 0.000 1.357 286 I CB -0.744 37.231 38.000 -0.042 0.000 1.051 286 I HN 0.040 nan 8.210 nan 0.000 0.409 287 Q N 0.304 119.948 119.800 -0.261 0.000 2.124 287 Q HA -0.219 4.128 4.340 0.012 0.000 0.202 287 Q C 2.283 178.094 176.000 -0.315 0.000 0.977 287 Q CA 1.310 56.960 55.803 -0.254 0.000 0.850 287 Q CB -0.020 28.634 28.738 -0.140 0.000 0.901 287 Q HN 0.252 nan 8.270 nan 0.000 0.429 288 K N 0.147 120.359 120.400 -0.313 0.000 2.001 288 K HA -0.173 4.154 4.320 0.012 0.000 0.214 288 K C 2.024 178.365 176.600 -0.432 0.000 1.050 288 K CA 1.423 57.520 56.287 -0.317 0.000 0.934 288 K CB -0.531 31.817 32.500 -0.253 0.000 0.718 288 K HN 0.104 nan 8.250 nan 0.000 0.443 289 V N 1.686 121.238 119.914 -0.604 0.000 2.287 289 V HA -0.274 3.853 4.120 0.012 0.000 0.248 289 V C 2.442 178.225 176.094 -0.517 0.000 1.053 289 V CA 1.785 63.770 62.300 -0.526 0.000 1.027 289 V CB -0.322 30.962 31.823 -0.899 0.000 0.646 289 V HN 0.282 nan 8.190 nan 0.000 0.447 290 I N -0.149 119.975 120.570 -0.743 0.000 2.202 290 I HA -0.214 3.963 4.170 0.012 0.000 0.242 290 I C 2.269 178.169 176.117 -0.362 0.000 1.091 290 I CA 1.627 62.450 61.300 -0.794 0.000 1.368 290 I CB -0.420 37.047 38.000 -0.888 0.000 1.058 290 I HN 0.313 nan 8.210 nan 0.000 0.410 291 D N 0.255 120.464 120.400 -0.319 0.000 2.117 291 D HA -0.173 4.475 4.640 0.012 0.000 0.197 291 D C 2.286 178.453 176.300 -0.222 0.000 0.987 291 D CA 1.101 54.972 54.000 -0.215 0.000 0.829 291 D CB -0.194 40.489 40.800 -0.194 0.000 0.961 291 D HN 0.355 nan 8.370 nan 0.000 0.460 292 Q N -0.839 118.747 119.800 -0.358 0.000 2.163 292 Q HA 0.033 4.380 4.340 0.012 0.000 0.198 292 Q C 0.746 176.435 176.000 -0.519 0.000 0.954 292 Q CA 0.590 56.089 55.803 -0.508 0.000 0.851 292 Q CB 0.164 28.428 28.738 -0.790 0.000 0.928 292 Q HN 0.309 nan 8.270 nan 0.000 0.459 293 F N 0.000 119.909 119.950 -0.069 0.000 2.286 293 F HA 0.000 4.531 4.527 0.007 0.000 0.279 293 F CA 0.000 58.035 58.000 0.058 0.000 1.383 293 F CB 0.000 39.020 39.000 0.033 0.000 1.145 293 F HN 0.000 nan 8.300 nan 0.000 0.574