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 2j4j_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIL EXXXXXXXXX XELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.435 176.300 0.224 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.450 32.600 -0.250 0.000 1.302 2 N N 2.926 121.805 118.700 0.298 0.000 2.430 2 N HA 0.784 5.524 4.740 -0.000 0.000 0.292 2 N C -1.394 174.314 175.510 0.331 0.000 1.051 2 N CA -0.359 52.927 53.050 0.394 0.000 0.917 2 N CB 2.454 41.183 38.487 0.404 0.000 1.164 2 N HN 0.709 nan 8.380 nan 0.000 0.484 3 I N 1.558 122.309 120.570 0.302 0.000 2.686 3 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 3 I C -1.415 174.738 176.117 0.061 0.000 1.114 3 I CA -0.782 60.589 61.300 0.118 0.000 1.038 3 I CB 1.556 39.525 38.000 -0.051 0.000 1.238 3 I HN 0.231 nan 8.210 nan 0.000 0.420 4 I N 7.160 127.716 120.570 -0.024 0.000 2.441 4 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 4 I C -0.860 175.215 176.117 -0.070 0.000 0.994 4 I CA -0.809 60.456 61.300 -0.058 0.000 1.144 4 I CB 1.588 39.507 38.000 -0.135 0.000 1.314 4 I HN 0.364 nan 8.210 nan 0.000 0.445 5 L N 6.491 127.676 121.223 -0.063 0.000 2.342 5 L HA 0.439 4.779 4.340 -0.000 0.000 0.276 5 L C -0.373 176.442 176.870 -0.091 0.000 0.997 5 L CA -0.715 54.079 54.840 -0.077 0.000 0.838 5 L CB 1.041 43.058 42.059 -0.070 0.000 1.224 5 L HN 0.500 nan 8.230 nan 0.000 0.416 6 K N 5.915 126.259 120.400 -0.092 0.000 2.276 6 K HA 0.502 4.822 4.320 -0.000 0.000 0.285 6 K C -1.109 175.442 176.600 -0.082 0.000 1.062 6 K CA -0.207 56.024 56.287 -0.093 0.000 0.918 6 K CB 0.472 32.919 32.500 -0.088 0.000 1.055 6 K HN 0.513 nan 8.250 nan 0.000 0.477 7 I N 3.799 124.309 120.570 -0.099 0.000 2.328 7 I HA 0.154 4.323 4.170 -0.000 0.000 0.287 7 I C 0.262 176.372 176.117 -0.013 0.000 1.012 7 I CA -0.517 60.687 61.300 -0.161 0.000 1.195 7 I CB 0.607 38.371 38.000 -0.393 0.000 1.350 7 I HN 0.724 nan 8.210 nan 0.000 0.464 8 S N 4.180 119.917 115.700 0.061 0.000 2.561 8 S HA 0.064 4.534 4.470 -0.000 0.000 0.294 8 S C 1.624 176.355 174.600 0.218 0.000 1.294 8 S CA 0.493 58.785 58.200 0.153 0.000 1.055 8 S CB 0.764 64.131 63.200 0.278 0.000 0.819 8 S HN 0.883 nan 8.310 nan 0.000 0.503 9 G N 3.734 112.671 108.800 0.228 0.000 2.448 9 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 9 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 9 G C 1.329 176.411 174.900 0.303 0.000 1.127 9 G CA 0.717 46.005 45.100 0.313 0.000 0.766 9 G HN 0.828 nan 8.290 nan 0.000 0.552 10 K N -0.476 120.058 120.400 0.224 0.000 2.152 10 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 10 K C 1.992 178.636 176.600 0.073 0.000 1.048 10 K CA 0.961 57.367 56.287 0.198 0.000 0.933 10 K CB -0.315 32.347 32.500 0.269 0.000 0.721 10 K HN 0.400 nan 8.250 nan 0.000 0.447 11 F N 0.419 120.119 119.950 -0.417 0.000 2.202 11 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 11 F C 1.348 176.718 175.800 -0.717 0.000 1.082 11 F CA 1.427 58.809 58.000 -1.031 0.000 1.313 11 F CB 0.006 38.191 39.000 -1.359 0.000 1.024 11 F HN -0.089 nan 8.300 nan 0.000 0.495 12 F N 0.108 120.087 119.950 0.048 0.000 2.473 12 F HA -0.013 4.514 4.527 -0.000 0.000 0.294 12 F C 2.010 177.791 175.800 -0.032 0.000 1.103 12 F CA 0.446 58.456 58.000 0.017 0.000 1.442 12 F CB -0.605 38.451 39.000 0.094 0.000 1.097 12 F HN -0.126 nan 8.300 nan 0.000 0.547 13 D N 0.677 121.152 120.400 0.124 0.000 2.178 13 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 13 D C 1.821 178.128 176.300 0.011 0.000 0.980 13 D CA 1.112 55.158 54.000 0.077 0.000 0.842 13 D CB -0.386 40.464 40.800 0.084 0.000 0.948 13 D HN 0.385 nan 8.370 nan 0.000 0.472 14 E N 0.203 120.366 120.200 -0.062 0.000 2.265 14 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 14 E C -0.020 176.529 176.600 -0.085 0.000 0.996 14 E CA 0.488 56.837 56.400 -0.085 0.000 0.832 14 E CB -0.003 29.606 29.700 -0.152 0.000 0.756 14 E HN 0.107 nan 8.360 nan 0.000 0.491 15 D N 0.647 120.997 120.400 -0.083 0.000 2.705 15 D HA -0.161 4.479 4.640 -0.000 0.000 0.240 15 D C -1.148 175.111 176.300 -0.068 0.000 1.137 15 D CA 0.507 54.481 54.000 -0.043 0.000 0.677 15 D CB -1.017 39.779 40.800 -0.007 0.000 1.049 15 D HN 0.112 nan 8.370 nan 0.000 0.427 16 N N -0.324 118.297 118.700 -0.132 0.000 2.397 16 N HA 0.258 4.998 4.740 -0.000 0.000 0.291 16 N C 1.225 176.653 175.510 -0.137 0.000 1.065 16 N CA -0.182 52.797 53.050 -0.118 0.000 0.884 16 N CB 1.827 40.241 38.487 -0.122 0.000 1.551 16 N HN -0.004 nan 8.380 nan 0.000 0.487 17 V N 0.053 119.924 119.914 -0.071 0.000 3.078 17 V HA -0.060 4.060 4.120 -0.000 0.000 0.265 17 V C 1.195 177.256 176.094 -0.054 0.000 1.122 17 V CA 1.278 63.550 62.300 -0.046 0.000 1.141 17 V CB -0.265 31.554 31.823 -0.005 0.000 0.735 17 V HN 0.500 nan 8.190 nan 0.000 0.498 18 D N 1.403 121.761 120.400 -0.071 0.000 2.117 18 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 18 D C 2.045 178.296 176.300 -0.081 0.000 0.987 18 D CA 1.584 55.550 54.000 -0.056 0.000 0.829 18 D CB -0.384 40.388 40.800 -0.048 0.000 0.961 18 D HN 0.466 nan 8.370 nan 0.000 0.460 19 N N 0.666 119.241 118.700 -0.207 0.000 2.069 19 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 19 N C 2.092 177.564 175.510 -0.064 0.000 1.031 19 N CA 0.482 53.319 53.050 -0.354 0.000 0.852 19 N CB -0.588 37.217 38.487 -1.135 0.000 1.018 19 N HN 0.224 nan 8.380 nan 0.000 0.423 20 L N 0.601 121.794 121.223 -0.049 0.000 2.046 20 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 20 L C 2.168 179.104 176.870 0.109 0.000 1.077 20 L CA 0.777 55.699 54.840 0.136 0.000 0.747 20 L CB -0.262 41.859 42.059 0.103 0.000 0.896 20 L HN 0.143 nan 8.230 nan 0.000 0.432 21 I N -1.315 119.288 120.570 0.055 0.000 2.226 21 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 21 I C 2.491 178.645 176.117 0.062 0.000 1.100 21 I CA 1.263 62.594 61.300 0.052 0.000 1.374 21 I CB -0.208 37.810 38.000 0.030 0.000 1.057 21 I HN 0.098 nan 8.210 nan 0.000 0.413 22 V N 0.711 120.666 119.914 0.068 0.000 2.379 22 V HA -0.223 3.896 4.120 -0.000 0.000 0.245 22 V C 2.300 178.451 176.094 0.095 0.000 1.044 22 V CA 1.726 64.073 62.300 0.078 0.000 1.036 22 V CB -0.109 31.764 31.823 0.084 0.000 0.664 22 V HN 0.379 nan 8.190 nan 0.000 0.453 23 L N 0.770 122.076 121.223 0.138 0.000 2.017 23 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 23 L C 2.611 179.519 176.870 0.064 0.000 1.073 23 L CA 2.392 57.286 54.840 0.089 0.000 0.745 23 L CB -1.144 40.966 42.059 0.085 0.000 0.894 23 L HN 0.281 nan 8.230 nan 0.000 0.432 24 R N -0.660 119.890 120.500 0.082 0.000 2.094 24 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 24 R C 2.314 178.649 176.300 0.058 0.000 1.137 24 R CA 2.402 58.545 56.100 0.071 0.000 0.943 24 R CB -0.401 29.944 30.300 0.076 0.000 0.850 24 R HN 0.595 nan 8.270 nan 0.000 0.433 25 Q N -0.503 119.331 119.800 0.055 0.000 2.045 25 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 25 Q C 2.207 178.233 176.000 0.043 0.000 0.991 25 Q CA 2.252 58.083 55.803 0.047 0.000 0.851 25 Q CB -0.298 28.467 28.738 0.045 0.000 0.911 25 Q HN 0.256 nan 8.270 nan 0.000 0.418 26 S N 0.144 115.868 115.700 0.040 0.000 2.372 26 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 26 S C 1.835 176.449 174.600 0.023 0.000 1.044 26 S CA 1.396 59.612 58.200 0.025 0.000 1.050 26 S CB -0.247 62.962 63.200 0.016 0.000 0.901 26 S HN 0.307 nan 8.310 nan 0.000 0.447 27 I N 1.010 121.600 120.570 0.033 0.000 2.286 27 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 27 I C 2.501 178.655 176.117 0.060 0.000 1.104 27 I CA 1.323 62.650 61.300 0.044 0.000 1.397 27 I CB -0.306 37.725 38.000 0.052 0.000 1.072 27 I HN 0.306 nan 8.210 nan 0.000 0.417 28 K N 1.002 121.436 120.400 0.057 0.000 2.057 28 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 28 K C 2.090 178.729 176.600 0.065 0.000 1.049 28 K CA 1.390 57.712 56.287 0.059 0.000 0.931 28 K CB -0.036 32.494 32.500 0.051 0.000 0.714 28 K HN 0.162 nan 8.250 nan 0.000 0.440 29 E N 0.855 121.090 120.200 0.058 0.000 2.070 29 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 29 E C 2.103 178.761 176.600 0.097 0.000 1.004 29 E CA 1.504 57.942 56.400 0.063 0.000 0.805 29 E CB -0.176 29.551 29.700 0.045 0.000 0.744 29 E HN 0.385 nan 8.360 nan 0.000 0.451 30 L N 0.055 121.334 121.223 0.093 0.000 2.027 30 L HA -0.153 4.186 4.340 -0.000 0.000 0.206 30 L C 2.623 179.647 176.870 0.257 0.000 1.074 30 L CA 1.093 56.030 54.840 0.162 0.000 0.745 30 L CB -0.479 41.602 42.059 0.038 0.000 0.898 30 L HN 0.068 nan 8.230 nan 0.000 0.433 31 A N 0.044 122.962 122.820 0.163 0.000 1.865 31 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 31 A C 1.910 179.557 177.584 0.106 0.000 1.191 31 A CA 2.147 54.264 52.037 0.133 0.000 0.623 31 A CB -0.664 18.389 19.000 0.089 0.000 0.826 31 A HN 0.383 nan 8.150 nan 0.000 0.444 32 D N 0.078 120.532 120.400 0.091 0.000 2.263 32 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 32 D C 1.011 177.353 176.300 0.071 0.000 0.971 32 D CA 0.794 54.835 54.000 0.067 0.000 0.867 32 D CB -0.467 40.367 40.800 0.057 0.000 0.929 32 D HN 0.541 nan 8.370 nan 0.000 0.492 33 N N -0.211 118.560 118.700 0.119 0.000 2.313 33 N HA 0.105 4.845 4.740 -0.000 0.000 0.207 33 N C 0.918 176.435 175.510 0.012 0.000 1.141 33 N CA 0.391 53.508 53.050 0.112 0.000 0.830 33 N CB 1.098 39.719 38.487 0.224 0.000 1.008 33 N HN 0.153 nan 8.380 nan 0.000 0.481 34 G N 0.853 109.653 108.800 0.000 0.000 2.157 34 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 34 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 34 G C -0.126 174.673 174.900 -0.167 0.000 0.979 34 G CA -0.354 44.683 45.100 -0.106 0.000 0.650 34 G HN 0.256 nan 8.290 nan 0.000 0.529 35 F N 1.263 121.239 119.950 0.043 0.000 2.394 35 F HA 0.583 5.110 4.527 -0.000 0.000 0.340 35 F C 1.356 177.200 175.800 0.074 0.000 1.105 35 F CA -0.644 57.396 58.000 0.066 0.000 1.124 35 F CB 0.888 39.931 39.000 0.071 0.000 1.145 35 F HN -0.111 nan 8.300 nan 0.000 0.505 36 R N 2.169 122.852 120.500 0.305 0.000 2.308 36 R HA 0.567 4.907 4.340 -0.000 0.000 0.305 36 R C -1.210 175.341 176.300 0.420 0.000 1.053 36 R CA -0.616 55.636 56.100 0.253 0.000 0.957 36 R CB 1.424 31.824 30.300 0.166 0.000 1.022 36 R HN 0.370 nan 8.270 nan 0.000 0.461 37 V N 1.769 121.898 119.914 0.359 0.000 2.555 37 V HA 0.555 4.674 4.120 -0.000 0.000 0.302 37 V C 0.454 176.854 176.094 0.510 0.000 1.038 37 V CA -0.858 61.657 62.300 0.358 0.000 0.887 37 V CB 1.963 33.898 31.823 0.185 0.000 0.991 37 V HN 0.949 nan 8.190 nan 0.000 0.434 38 G N 3.634 112.698 108.800 0.440 0.000 2.448 38 G HA2 0.819 4.779 3.960 -0.000 0.000 0.324 38 G HA3 0.819 4.779 3.960 -0.000 0.000 0.324 38 G C -1.193 173.799 174.900 0.154 0.000 1.203 38 G CA -0.592 44.745 45.100 0.395 0.000 0.954 38 G HN 0.596 nan 8.290 nan 0.000 0.480 39 I N 0.776 121.419 120.570 0.121 0.000 2.545 39 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 39 I C -0.712 175.379 176.117 -0.044 0.000 1.040 39 I CA -1.055 60.253 61.300 0.013 0.000 1.068 39 I CB 2.621 40.629 38.000 0.013 0.000 1.251 39 I HN 0.102 nan 8.210 nan 0.000 0.424 40 V N 3.639 123.491 119.914 -0.104 0.000 2.487 40 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 40 V C 0.036 176.051 176.094 -0.132 0.000 1.028 40 V CA -0.568 61.635 62.300 -0.161 0.000 0.860 40 V CB 1.939 33.625 31.823 -0.229 0.000 0.991 40 V HN 0.854 nan 8.190 nan 0.000 0.427 41 T N 1.539 116.002 114.554 -0.150 0.000 2.824 41 T HA 0.728 5.078 4.350 -0.000 0.000 0.280 41 T C 0.420 175.036 174.700 -0.140 0.000 0.995 41 T CA -0.284 61.751 62.100 -0.109 0.000 1.009 41 T CB 1.675 70.394 68.868 -0.248 0.000 0.955 41 T HN 0.881 nan 8.240 nan 0.000 0.452 42 G N 0.507 109.290 108.800 -0.029 0.000 2.599 42 G HA2 0.483 4.442 3.960 -0.000 0.000 0.264 42 G HA3 0.483 4.442 3.960 -0.000 0.000 0.264 42 G C 0.918 175.776 174.900 -0.071 0.000 1.200 42 G CA -0.524 44.557 45.100 -0.032 0.000 0.896 42 G HN 1.021 nan 8.290 nan 0.000 0.536 43 G N -1.228 107.545 108.800 -0.046 0.000 2.539 43 G HA2 0.433 4.393 3.960 -0.000 0.000 0.215 43 G HA3 0.433 4.393 3.960 -0.000 0.000 0.215 43 G C 1.198 176.110 174.900 0.018 0.000 1.141 43 G CA 0.949 46.021 45.100 -0.048 0.000 0.806 43 G HN 1.890 nan 8.290 nan 0.000 0.533 44 G N 0.088 108.929 108.800 0.068 0.000 2.552 44 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.265 44 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.265 44 G C 1.504 176.461 174.900 0.094 0.000 1.234 44 G CA 1.357 46.524 45.100 0.111 0.000 0.944 44 G HN 1.325 nan 8.290 nan 0.000 0.568 45 S N -1.675 114.087 115.700 0.103 0.000 2.436 45 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 45 S C 2.223 176.892 174.600 0.114 0.000 1.014 45 S CA 2.134 60.390 58.200 0.093 0.000 0.950 45 S CB -0.498 62.752 63.200 0.083 0.000 0.784 45 S HN 1.104 nan 8.310 nan 0.000 0.504 46 T N 3.087 117.718 114.554 0.128 0.000 2.665 46 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 46 T C 2.218 177.055 174.700 0.229 0.000 1.035 46 T CA 1.682 63.894 62.100 0.186 0.000 1.151 46 T CB -0.953 67.987 68.868 0.121 0.000 0.862 46 T HN 0.650 nan 8.240 nan 0.000 0.438 47 A N 1.764 124.660 122.820 0.127 0.000 1.883 47 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 47 A C 2.397 180.070 177.584 0.147 0.000 1.186 47 A CA 1.684 53.791 52.037 0.117 0.000 0.624 47 A CB -0.560 18.473 19.000 0.054 0.000 0.822 47 A HN 0.438 nan 8.150 nan 0.000 0.444 48 R N -1.131 119.437 120.500 0.114 0.000 2.081 48 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 48 R C 2.551 178.907 176.300 0.092 0.000 1.131 48 R CA 1.534 57.688 56.100 0.090 0.000 0.960 48 R CB -0.337 30.003 30.300 0.067 0.000 0.856 48 R HN 0.624 nan 8.270 nan 0.000 0.436 49 R N 0.053 120.617 120.500 0.106 0.000 2.091 49 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 49 R C 1.737 178.023 176.300 -0.023 0.000 1.136 49 R CA 1.669 57.791 56.100 0.037 0.000 0.959 49 R CB -0.248 30.069 30.300 0.029 0.000 0.856 49 R HN 0.220 nan 8.270 nan 0.000 0.437 50 Y N 0.425 120.748 120.300 0.037 0.000 2.220 50 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 50 Y C 2.156 178.084 175.900 0.046 0.000 1.129 50 Y CA 1.339 59.465 58.100 0.043 0.000 1.161 50 Y CB -0.104 38.390 38.460 0.057 0.000 0.997 50 Y HN 0.029 nan 8.280 nan 0.000 0.522 51 I N -0.043 120.639 120.570 0.187 0.000 2.226 51 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 51 I C 2.540 178.701 176.117 0.074 0.000 1.100 51 I CA 1.510 62.883 61.300 0.123 0.000 1.374 51 I CB -0.315 37.745 38.000 0.099 0.000 1.057 51 I HN 0.144 nan 8.210 nan 0.000 0.413 52 K N 0.955 121.385 120.400 0.049 0.000 2.002 52 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 52 K C 2.249 178.852 176.600 0.006 0.000 1.048 52 K CA 1.563 57.864 56.287 0.022 0.000 0.930 52 K CB -0.171 32.336 32.500 0.010 0.000 0.714 52 K HN 0.093 nan 8.250 nan 0.000 0.438 53 L N 1.041 122.253 121.223 -0.020 0.000 2.012 53 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 53 L C 2.269 179.135 176.870 -0.006 0.000 1.073 53 L CA 2.116 56.932 54.840 -0.039 0.000 0.748 53 L CB -0.595 41.399 42.059 -0.108 0.000 0.891 53 L HN 0.271 nan 8.230 nan 0.000 0.431 54 A N -0.705 122.131 122.820 0.027 0.000 1.902 54 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 54 A C 2.512 180.123 177.584 0.044 0.000 1.181 54 A CA 1.755 53.823 52.037 0.051 0.000 0.623 54 A CB -0.660 18.401 19.000 0.101 0.000 0.818 54 A HN 0.482 nan 8.150 nan 0.000 0.443 55 R N -0.074 120.454 120.500 0.046 0.000 2.105 55 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 55 R C 1.895 178.209 176.300 0.024 0.000 1.135 55 R CA 1.757 57.881 56.100 0.040 0.000 0.967 55 R CB -0.269 30.054 30.300 0.038 0.000 0.861 55 R HN 0.684 nan 8.270 nan 0.000 0.442 56 E N 0.276 120.484 120.200 0.014 0.000 2.204 56 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 56 E C 1.600 178.202 176.600 0.004 0.000 0.990 56 E CA 1.362 57.765 56.400 0.006 0.000 0.821 56 E CB -0.095 29.603 29.700 -0.003 0.000 0.750 56 E HN 0.604 nan 8.360 nan 0.000 0.477 57 I N -4.038 116.536 120.570 0.006 0.000 3.861 57 I HA 0.391 4.561 4.170 -0.000 0.000 0.329 57 I C 1.022 177.142 176.117 0.005 0.000 1.321 57 I CA 0.297 61.599 61.300 0.002 0.000 1.126 57 I CB 0.367 38.366 38.000 -0.003 0.000 1.018 57 I HN 0.060 nan 8.210 nan 0.000 0.407 58 G N 2.137 110.945 108.800 0.013 0.000 2.141 58 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 58 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 58 G C 0.091 175.005 174.900 0.025 0.000 0.982 58 G CA -0.008 45.103 45.100 0.017 0.000 0.662 58 G HN 0.474 nan 8.290 nan 0.000 0.527 59 I N 1.846 122.435 120.570 0.032 0.000 2.618 59 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 59 I C 1.652 177.830 176.117 0.102 0.000 1.146 59 I CA 0.499 61.829 61.300 0.049 0.000 1.425 59 I CB 0.680 38.715 38.000 0.060 0.000 1.383 59 I HN 0.201 nan 8.210 nan 0.000 0.562 60 G N 3.960 112.849 108.800 0.150 0.000 2.636 60 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.246 60 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.246 60 G C 0.661 175.678 174.900 0.196 0.000 1.216 60 G CA -0.274 44.936 45.100 0.184 0.000 0.854 60 G HN 0.748 nan 8.290 nan 0.000 0.572 61 E N 0.466 120.735 120.200 0.116 0.000 2.153 61 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 61 E C 2.675 179.291 176.600 0.027 0.000 0.988 61 E CA 1.633 58.074 56.400 0.067 0.000 0.811 61 E CB -0.252 29.471 29.700 0.039 0.000 0.746 61 E HN 0.499 nan 8.360 nan 0.000 0.466 62 A N -0.456 122.347 122.820 -0.029 0.000 1.883 62 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 62 A C 1.915 179.349 177.584 -0.249 0.000 1.186 62 A CA 1.669 53.581 52.037 -0.209 0.000 0.624 62 A CB -0.900 17.855 19.000 -0.409 0.000 0.822 62 A HN 0.414 nan 8.150 nan 0.000 0.444 63 Y N -0.028 120.304 120.300 0.054 0.000 2.337 63 Y HA 0.018 4.568 4.550 -0.000 0.000 0.293 63 Y C 2.172 178.122 175.900 0.082 0.000 1.123 63 Y CA 0.914 59.058 58.100 0.074 0.000 1.201 63 Y CB -0.418 38.084 38.460 0.069 0.000 1.011 63 Y HN 0.155 nan 8.280 nan 0.000 0.545 64 L N -0.372 120.964 121.223 0.188 0.000 2.017 64 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 64 L C 1.950 178.875 176.870 0.091 0.000 1.073 64 L CA 1.439 56.360 54.840 0.135 0.000 0.745 64 L CB -0.550 41.570 42.059 0.102 0.000 0.894 64 L HN 0.160 nan 8.230 nan 0.000 0.432 65 D N 0.283 120.710 120.400 0.044 0.000 2.123 65 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 65 D C 2.406 178.709 176.300 0.004 0.000 0.992 65 D CA 1.202 55.205 54.000 0.006 0.000 0.833 65 D CB -0.176 40.606 40.800 -0.029 0.000 0.954 65 D HN 0.249 nan 8.370 nan 0.000 0.455 66 L N 0.146 121.383 121.223 0.023 0.000 2.083 66 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 66 L C 2.531 179.502 176.870 0.169 0.000 1.083 66 L CA 0.538 55.410 54.840 0.054 0.000 0.752 66 L CB -0.298 41.833 42.059 0.120 0.000 0.899 66 L HN 0.064 nan 8.230 nan 0.000 0.433 67 L N -0.591 120.756 121.223 0.207 0.000 2.046 67 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 67 L C 2.672 179.615 176.870 0.120 0.000 1.077 67 L CA 1.353 56.320 54.840 0.212 0.000 0.747 67 L CB -1.091 41.097 42.059 0.216 0.000 0.896 67 L HN 0.309 nan 8.230 nan 0.000 0.432 68 G N 0.197 109.043 108.800 0.076 0.000 2.422 68 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 68 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 68 G C 1.594 176.470 174.900 -0.039 0.000 1.146 68 G CA 0.669 45.783 45.100 0.023 0.000 0.769 68 G HN 0.276 nan 8.290 nan 0.000 0.547 69 I N -0.949 119.569 120.570 -0.087 0.000 2.179 69 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 69 I C 2.598 178.556 176.117 -0.264 0.000 1.088 69 I CA 0.972 62.139 61.300 -0.221 0.000 1.357 69 I CB -0.232 37.581 38.000 -0.310 0.000 1.051 69 I HN 0.264 nan 8.210 nan 0.000 0.409 70 W N 0.622 121.886 121.300 -0.060 0.000 2.358 70 W HA -0.201 4.458 4.660 -0.000 0.000 0.303 70 W C 2.755 179.201 176.519 -0.122 0.000 1.208 70 W CA 1.104 58.403 57.345 -0.077 0.000 1.274 70 W CB -0.403 29.009 29.460 -0.080 0.000 1.138 70 W HN 0.087 nan 8.180 nan 0.000 0.515 71 A N 0.413 123.263 122.820 0.048 0.000 1.908 71 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 71 A C 2.065 179.592 177.584 -0.095 0.000 1.181 71 A CA 2.657 54.664 52.037 -0.051 0.000 0.627 71 A CB -1.425 17.542 19.000 -0.054 0.000 0.818 71 A HN 0.301 nan 8.150 nan 0.000 0.445 72 S N -0.247 115.380 115.700 -0.122 0.000 2.399 72 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 72 S C 1.976 176.438 174.600 -0.229 0.000 1.022 72 S CA 1.275 59.355 58.200 -0.200 0.000 0.983 72 S CB -0.441 62.639 63.200 -0.199 0.000 0.803 72 S HN 0.622 nan 8.310 nan 0.000 0.480 73 R N 0.158 120.565 120.500 -0.155 0.000 2.090 73 R HA 0.145 4.485 4.340 -0.000 0.000 0.228 73 R C 2.323 178.622 176.300 -0.003 0.000 1.110 73 R CA 1.057 57.083 56.100 -0.123 0.000 0.973 73 R CB -0.598 29.684 30.300 -0.031 0.000 0.869 73 R HN 0.383 nan 8.270 nan 0.000 0.440 74 L N 1.608 122.864 121.223 0.055 0.000 2.042 74 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 74 L C 1.113 177.918 176.870 -0.109 0.000 1.076 74 L CA 1.886 56.754 54.840 0.047 0.000 0.749 74 L CB -0.594 41.465 42.059 0.001 0.000 0.893 74 L HN 0.141 nan 8.230 nan 0.000 0.432 75 N N -0.663 117.855 118.700 -0.303 0.000 2.166 75 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 75 N C 1.837 177.068 175.510 -0.465 0.000 1.019 75 N CA 1.033 53.706 53.050 -0.629 0.000 0.856 75 N CB -0.267 37.428 38.487 -1.320 0.000 0.993 75 N HN 0.513 nan 8.380 nan 0.000 0.426 76 A N 0.465 123.055 122.820 -0.383 0.000 1.898 76 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 76 A C 1.626 178.951 177.584 -0.431 0.000 1.181 76 A CA 1.123 52.940 52.037 -0.367 0.000 0.620 76 A CB -0.811 17.939 19.000 -0.416 0.000 0.819 76 A HN 0.292 nan 8.150 nan 0.000 0.442 77 Y N -0.739 119.337 120.300 -0.372 0.000 2.181 77 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 77 Y C 2.235 177.678 175.900 -0.762 0.000 1.146 77 Y CA 1.335 59.011 58.100 -0.707 0.000 1.164 77 Y CB -0.617 37.438 38.460 -0.674 0.000 0.982 77 Y HN 0.334 nan 8.280 nan 0.000 0.515 78 L N -0.557 120.549 121.223 -0.195 0.000 1.990 78 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 78 L C 2.220 179.125 176.870 0.059 0.000 1.072 78 L CA 1.635 56.477 54.840 0.003 0.000 0.755 78 L CB -1.018 41.097 42.059 0.094 0.000 0.889 78 L HN 0.049 nan 8.230 nan 0.000 0.432 79 V N -0.431 119.510 119.914 0.045 0.000 2.295 79 V HA -0.351 3.769 4.120 -0.000 0.000 0.246 79 V C 2.607 178.727 176.094 0.045 0.000 1.049 79 V CA 2.249 64.604 62.300 0.092 0.000 1.024 79 V CB -0.582 31.296 31.823 0.091 0.000 0.648 79 V HN 0.619 nan 8.190 nan 0.000 0.447 80 M N -0.692 118.869 119.600 -0.065 0.000 2.108 80 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 80 M C 2.136 178.542 176.300 0.177 0.000 1.066 80 M CA 2.158 57.449 55.300 -0.016 0.000 1.107 80 M CB -0.253 32.256 32.600 -0.152 0.000 1.356 80 M HN 0.346 nan 8.290 nan 0.000 0.406 81 F N -0.383 119.622 119.950 0.092 0.000 2.293 81 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 81 F C 2.777 178.619 175.800 0.070 0.000 1.086 81 F CA 0.729 58.778 58.000 0.082 0.000 1.375 81 F CB -0.441 38.613 39.000 0.090 0.000 1.045 81 F HN 0.389 nan 8.300 nan 0.000 0.516 82 S N 0.463 116.317 115.700 0.257 0.000 2.474 82 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 82 S C 1.522 176.203 174.600 0.135 0.000 0.997 82 S CA 0.681 58.985 58.200 0.173 0.000 0.949 82 S CB -0.571 62.722 63.200 0.156 0.000 0.766 82 S HN 0.451 nan 8.310 nan 0.000 0.517 83 L N 0.256 121.561 121.223 0.137 0.000 2.513 83 L HA 0.168 4.508 4.340 -0.000 0.000 0.222 83 L C 1.613 178.543 176.870 0.100 0.000 1.096 83 L CA 0.079 54.983 54.840 0.106 0.000 0.857 83 L CB -0.502 41.615 42.059 0.097 0.000 1.026 83 L HN 0.345 nan 8.230 nan 0.000 0.469 84 Q N -0.065 119.807 119.800 0.119 0.000 2.095 84 Q HA -0.397 3.943 4.340 -0.000 0.000 0.396 84 Q C 0.797 176.842 176.000 0.074 0.000 0.650 84 Q CA 2.119 57.976 55.803 0.091 0.000 0.949 84 Q CB -1.078 27.699 28.738 0.064 0.000 2.635 84 Q HN 0.286 nan 8.270 nan 0.000 0.845 85 D N 0.482 120.916 120.400 0.057 0.000 2.224 85 D HA 0.045 4.684 4.640 -0.000 0.000 0.205 85 D C 1.925 178.258 176.300 0.056 0.000 0.965 85 D CA 0.779 54.809 54.000 0.050 0.000 0.852 85 D CB -0.100 40.723 40.800 0.039 0.000 0.947 85 D HN 0.246 nan 8.370 nan 0.000 0.494 86 L N 0.136 121.395 121.223 0.061 0.000 2.131 86 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 86 L C 1.116 178.029 176.870 0.071 0.000 1.092 86 L CA 0.422 55.299 54.840 0.060 0.000 0.759 86 L CB -0.218 41.879 42.059 0.063 0.000 0.903 86 L HN -0.069 nan 8.230 nan 0.000 0.435 87 A N -1.463 121.408 122.820 0.085 0.000 2.312 87 A HA 0.295 4.615 4.320 -0.000 0.000 0.326 87 A C -1.019 176.636 177.584 0.118 0.000 1.172 87 A CA -0.423 51.677 52.037 0.104 0.000 0.821 87 A CB 0.228 19.287 19.000 0.099 0.000 1.166 87 A HN 0.137 nan 8.150 nan 0.000 0.493 88 Y N 3.085 123.390 120.300 0.009 0.000 2.526 88 Y HA 0.198 4.748 4.550 -0.000 0.000 0.330 88 Y C 0.500 176.418 175.900 0.029 0.000 1.156 88 Y CA -0.265 57.818 58.100 -0.029 0.000 1.419 88 Y CB 0.500 38.896 38.460 -0.107 0.000 1.250 88 Y HN 0.539 nan 8.280 nan 0.000 0.540 89 M N 8.286 127.553 119.600 -0.556 0.000 3.561 89 M HA 0.111 4.591 4.480 -0.000 0.000 0.230 89 M C -0.781 175.341 176.300 -0.296 0.000 1.387 89 M CA 0.549 55.691 55.300 -0.264 0.000 1.570 89 M CB -1.442 31.101 32.600 -0.096 0.000 1.057 89 M HN 0.677 nan 8.290 nan 0.000 0.607 90 H N -0.090 118.762 119.070 -0.364 0.000 3.087 90 H HA 0.335 4.891 4.556 -0.000 0.000 0.348 90 H C -1.882 173.420 175.328 -0.044 0.000 1.092 90 H CA -0.374 55.591 56.048 -0.138 0.000 1.285 90 H CB 2.125 31.806 29.762 -0.134 0.000 1.875 90 H HN 0.074 nan 8.280 nan 0.000 0.512 91 V N 7.717 127.299 119.914 -0.552 0.000 2.334 91 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 91 V C -1.942 173.832 176.094 -0.534 0.000 1.040 91 V CA -1.279 60.697 62.300 -0.540 0.000 0.866 91 V CB 0.763 32.061 31.823 -0.876 0.000 1.019 91 V HN 0.566 nan 8.190 nan 0.000 0.468 92 P HA 0.156 nan 4.420 nan 0.000 0.271 92 P C -0.144 177.206 177.300 0.084 0.000 1.216 92 P CA -0.075 63.069 63.100 0.073 0.000 0.776 92 P CB 1.031 32.914 31.700 0.305 0.000 0.881 93 Q N 0.418 120.243 119.800 0.043 0.000 2.356 93 Q HA 0.112 4.452 4.340 -0.000 0.000 0.205 93 Q C 0.608 176.561 176.000 -0.078 0.000 0.901 93 Q CA 0.272 56.079 55.803 0.007 0.000 0.938 93 Q CB 0.368 29.087 28.738 -0.031 0.000 1.081 93 Q HN 0.617 nan 8.270 nan 0.000 0.517 94 S N -1.551 113.919 115.700 -0.383 0.000 2.638 94 S HA 0.261 4.731 4.470 -0.000 0.000 0.274 94 S C 0.350 174.143 174.600 -1.346 0.000 1.157 94 S CA -0.887 56.751 58.200 -0.936 0.000 0.826 94 S CB 1.003 63.966 63.200 -0.395 0.000 1.139 94 S HN 0.051 nan 8.310 nan 0.000 0.474 95 L N 1.141 121.545 121.223 -1.365 0.000 2.046 95 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 95 L C 2.234 179.000 176.870 -0.174 0.000 1.077 95 L CA 2.223 56.703 54.840 -0.600 0.000 0.747 95 L CB -1.398 40.507 42.059 -0.256 0.000 0.896 95 L HN 0.966 nan 8.230 nan 0.000 0.432 96 E N -0.177 119.920 120.200 -0.173 0.000 2.070 96 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 96 E C 1.953 178.547 176.600 -0.010 0.000 1.004 96 E CA 1.690 58.054 56.400 -0.059 0.000 0.805 96 E CB -0.075 29.587 29.700 -0.063 0.000 0.744 96 E HN 0.607 nan 8.360 nan 0.000 0.451 97 E N 0.007 120.194 120.200 -0.022 0.000 2.106 97 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 97 E C 1.862 178.547 176.600 0.143 0.000 0.984 97 E CA 0.674 57.120 56.400 0.077 0.000 0.806 97 E CB -0.177 29.602 29.700 0.131 0.000 0.750 97 E HN 0.215 nan 8.360 nan 0.000 0.458 98 F N 1.546 121.510 119.950 0.023 0.000 2.095 98 F HA -0.213 4.313 4.527 -0.000 0.000 0.298 98 F C 1.976 177.868 175.800 0.154 0.000 1.104 98 F CA 1.372 59.446 58.000 0.124 0.000 1.232 98 F CB -0.140 38.934 39.000 0.124 0.000 0.987 98 F HN -0.100 nan 8.300 nan 0.000 0.475 99 I N 0.277 120.894 120.570 0.078 0.000 2.208 99 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 99 I C 2.614 178.718 176.117 -0.023 0.000 1.097 99 I CA 1.871 63.185 61.300 0.024 0.000 1.363 99 I CB -0.640 37.416 38.000 0.093 0.000 1.051 99 I HN 0.348 nan 8.210 nan 0.000 0.413 100 Q N 0.829 120.625 119.800 -0.007 0.000 2.050 100 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 100 Q C 1.698 177.690 176.000 -0.013 0.000 0.980 100 Q CA 2.007 57.800 55.803 -0.016 0.000 0.840 100 Q CB 0.052 28.799 28.738 0.014 0.000 0.898 100 Q HN 0.418 nan 8.270 nan 0.000 0.424 101 D N -0.126 120.281 120.400 0.011 0.000 2.144 101 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 101 D C 1.327 177.594 176.300 -0.056 0.000 0.984 101 D CA 0.761 54.754 54.000 -0.013 0.000 0.834 101 D CB -0.604 40.318 40.800 0.202 0.000 0.955 101 D HN 0.483 nan 8.370 nan 0.000 0.465 102 W N 1.440 122.486 121.300 -0.424 0.000 2.392 102 W HA -0.141 4.519 4.660 -0.000 0.000 0.279 102 W C 1.645 178.030 176.519 -0.222 0.000 1.225 102 W CA 0.808 57.909 57.345 -0.407 0.000 1.233 102 W CB 0.042 29.111 29.460 -0.652 0.000 1.122 102 W HN -0.092 nan 8.180 nan 0.000 0.561 103 S N -0.222 115.380 115.700 -0.163 0.000 2.500 103 S HA -0.192 4.278 4.470 -0.000 0.000 0.239 103 S C 0.768 175.100 174.600 -0.446 0.000 0.989 103 S CA 1.146 59.171 58.200 -0.292 0.000 0.951 103 S CB -0.396 62.610 63.200 -0.322 0.000 0.759 103 S HN 0.379 nan 8.310 nan 0.000 0.523 104 H N -0.101 118.728 119.070 -0.403 0.000 2.547 104 H HA 0.287 4.843 4.556 -0.000 0.000 0.266 104 H C 1.723 176.876 175.328 -0.291 0.000 0.988 104 H CA 0.393 56.222 56.048 -0.366 0.000 1.147 104 H CB -0.218 29.212 29.762 -0.552 0.000 1.365 104 H HN 0.384 nan 8.280 nan 0.000 0.589 105 G N 0.164 108.784 108.800 -0.301 0.000 2.162 105 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 105 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 105 G C 0.345 175.077 174.900 -0.279 0.000 0.976 105 G CA 0.497 45.407 45.100 -0.317 0.000 0.655 105 G HN 0.412 nan 8.290 nan 0.000 0.533 106 K N -0.852 119.406 120.400 -0.238 0.000 2.303 106 K HA 0.683 5.003 4.320 -0.000 0.000 0.233 106 K C 0.473 176.994 176.600 -0.131 0.000 1.046 106 K CA -0.966 55.254 56.287 -0.112 0.000 0.895 106 K CB 1.826 34.348 32.500 0.037 0.000 1.220 106 K HN 0.005 nan 8.250 nan 0.000 0.470 107 V N 1.870 121.790 119.914 0.011 0.000 2.655 107 V HA 0.066 4.186 4.120 -0.000 0.000 0.300 107 V C -0.197 176.012 176.094 0.191 0.000 1.044 107 V CA -0.154 62.214 62.300 0.112 0.000 1.095 107 V CB 0.944 32.839 31.823 0.121 0.000 0.952 107 V HN 0.340 nan 8.190 nan 0.000 0.485 108 V N 5.513 125.626 119.914 0.332 0.000 2.540 108 V HA 0.465 4.585 4.120 -0.000 0.000 0.302 108 V C -0.265 176.011 176.094 0.302 0.000 1.035 108 V CA -0.569 61.943 62.300 0.353 0.000 0.873 108 V CB 2.007 34.115 31.823 0.475 0.000 0.992 108 V HN 0.608 nan 8.190 nan 0.000 0.428 109 V N 3.477 123.486 119.914 0.159 0.000 2.459 109 V HA 0.687 4.807 4.120 -0.000 0.000 0.295 109 V C 0.112 176.195 176.094 -0.019 0.000 1.029 109 V CA -0.250 62.076 62.300 0.043 0.000 0.874 109 V CB 1.734 33.524 31.823 -0.054 0.000 0.985 109 V HN 0.933 nan 8.190 nan 0.000 0.438 110 T N 2.902 117.430 114.554 -0.044 0.000 2.906 110 T HA 0.780 5.130 4.350 -0.000 0.000 0.295 110 T C 0.282 174.850 174.700 -0.220 0.000 1.075 110 T CA 0.323 62.365 62.100 -0.096 0.000 1.005 110 T CB 1.841 70.729 68.868 0.034 0.000 1.136 110 T HN 0.911 nan 8.240 nan 0.000 0.498 111 G N 0.905 109.550 108.800 -0.259 0.000 2.890 111 G HA2 0.649 4.609 3.960 -0.000 0.000 0.189 111 G HA3 0.649 4.609 3.960 -0.000 0.000 0.189 111 G C 0.500 175.165 174.900 -0.392 0.000 1.342 111 G CA -0.241 44.677 45.100 -0.303 0.000 1.026 111 G HN 0.990 nan 8.290 nan 0.000 0.579 112 G N -1.802 106.786 108.800 -0.353 0.000 2.667 112 G HA2 0.393 4.353 3.960 -0.000 0.000 0.250 112 G HA3 0.393 4.353 3.960 -0.000 0.000 0.250 112 G C -0.218 174.563 174.900 -0.199 0.000 1.212 112 G CA -0.119 44.759 45.100 -0.369 0.000 0.874 112 G HN 0.206 nan 8.290 nan 0.000 0.561 113 F N -1.360 118.479 119.950 -0.185 0.000 2.549 113 F HA 0.369 4.896 4.527 -0.000 0.000 0.275 113 F C 1.032 176.743 175.800 -0.148 0.000 0.990 113 F CA 0.036 57.940 58.000 -0.161 0.000 1.274 113 F CB 0.017 38.945 39.000 -0.120 0.000 1.064 113 F HN 0.408 nan 8.300 nan 0.000 0.715 114 Q N 0.445 120.288 119.800 0.071 0.000 2.320 114 Q HA 0.361 4.700 4.340 -0.000 0.000 0.272 114 Q C -2.911 173.070 176.000 -0.031 0.000 1.023 114 Q CA -2.015 53.794 55.803 0.009 0.000 0.855 114 Q CB 2.807 31.566 28.738 0.034 0.000 1.367 114 Q HN -0.180 nan 8.270 nan 0.000 0.406 115 P HA 0.087 nan 4.420 nan 0.000 0.267 115 P C 0.252 177.528 177.300 -0.040 0.000 1.201 115 P CA 1.520 64.587 63.100 -0.056 0.000 0.775 115 P CB 0.441 32.094 31.700 -0.078 0.000 0.854 116 G N -0.120 108.659 108.800 -0.035 0.000 2.157 116 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.239 116 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.239 116 G C -0.114 174.769 174.900 -0.027 0.000 0.982 116 G CA 0.310 45.394 45.100 -0.026 0.000 0.650 116 G HN 0.826 nan 8.290 nan 0.000 0.527 117 Q N -0.700 119.078 119.800 -0.037 0.000 2.615 117 Q HA 0.774 5.114 4.340 -0.000 0.000 0.298 117 Q C -0.158 175.804 176.000 -0.062 0.000 1.023 117 Q CA -0.206 55.569 55.803 -0.046 0.000 0.768 117 Q CB 1.309 30.019 28.738 -0.047 0.000 1.500 117 Q HN 0.883 nan 8.270 nan 0.000 0.441 118 S N -0.878 114.778 115.700 -0.073 0.000 2.747 118 S HA 0.349 4.819 4.470 -0.000 0.000 0.300 118 S C 0.924 175.441 174.600 -0.138 0.000 1.121 118 S CA 0.118 58.267 58.200 -0.086 0.000 0.995 118 S CB 1.143 64.307 63.200 -0.061 0.000 1.113 118 S HN 0.821 nan 8.310 nan 0.000 0.547 119 T N -2.050 112.415 114.554 -0.149 0.000 3.007 119 T HA 0.042 4.392 4.350 -0.000 0.000 0.270 119 T C 1.861 176.448 174.700 -0.188 0.000 1.107 119 T CA 0.850 62.826 62.100 -0.208 0.000 1.118 119 T CB -0.851 67.906 68.868 -0.184 0.000 0.889 119 T HN 0.855 nan 8.240 nan 0.000 0.506 120 A N 1.806 124.549 122.820 -0.128 0.000 1.902 120 A HA 0.346 4.666 4.320 -0.000 0.000 0.217 120 A C 2.810 180.317 177.584 -0.129 0.000 1.181 120 A CA 1.621 53.591 52.037 -0.111 0.000 0.623 120 A CB -1.338 17.620 19.000 -0.070 0.000 0.818 120 A HN 0.708 nan 8.150 nan 0.000 0.443 121 A N -0.518 122.226 122.820 -0.126 0.000 1.902 121 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 121 A C 2.214 179.697 177.584 -0.169 0.000 1.181 121 A CA 1.705 53.671 52.037 -0.119 0.000 0.623 121 A CB -0.915 18.032 19.000 -0.090 0.000 0.818 121 A HN 0.374 nan 8.150 nan 0.000 0.443 122 V N -0.028 119.722 119.914 -0.272 0.000 2.287 122 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 122 V C 3.067 178.931 176.094 -0.383 0.000 1.053 122 V CA 2.040 64.062 62.300 -0.464 0.000 1.027 122 V CB -1.289 30.052 31.823 -0.804 0.000 0.646 122 V HN 0.619 nan 8.190 nan 0.000 0.447 123 A N -0.112 122.524 122.820 -0.307 0.000 1.940 123 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 123 A C 2.421 179.870 177.584 -0.224 0.000 1.176 123 A CA 2.189 54.068 52.037 -0.262 0.000 0.631 123 A CB -0.765 18.119 19.000 -0.193 0.000 0.814 123 A HN 0.588 nan 8.150 nan 0.000 0.446 124 A N -0.292 122.424 122.820 -0.173 0.000 1.877 124 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 124 A C 2.171 179.670 177.584 -0.142 0.000 1.186 124 A CA 1.481 53.438 52.037 -0.134 0.000 0.620 124 A CB -0.616 18.327 19.000 -0.095 0.000 0.822 124 A HN 0.466 nan 8.150 nan 0.000 0.443 125 L N -0.787 120.353 121.223 -0.139 0.000 2.046 125 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 125 L C 2.504 179.263 176.870 -0.185 0.000 1.077 125 L CA 1.055 55.834 54.840 -0.101 0.000 0.747 125 L CB -0.467 41.591 42.059 -0.001 0.000 0.896 125 L HN 0.249 nan 8.230 nan 0.000 0.432 126 V N -0.326 119.382 119.914 -0.344 0.000 2.453 126 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 126 V C 2.649 178.434 176.094 -0.516 0.000 1.048 126 V CA 1.573 63.440 62.300 -0.721 0.000 1.049 126 V CB -0.391 30.834 31.823 -0.996 0.000 0.672 126 V HN 0.459 nan 8.190 nan 0.000 0.457 127 A N -0.409 122.215 122.820 -0.327 0.000 1.877 127 A HA -0.288 4.031 4.320 -0.000 0.000 0.216 127 A C 2.248 179.739 177.584 -0.155 0.000 1.186 127 A CA 2.103 54.012 52.037 -0.213 0.000 0.620 127 A CB -0.559 18.354 19.000 -0.145 0.000 0.822 127 A HN 0.617 nan 8.150 nan 0.000 0.443 128 E N -0.212 119.911 120.200 -0.128 0.000 2.058 128 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 128 E C 2.084 178.645 176.600 -0.066 0.000 0.997 128 E CA 1.214 57.568 56.400 -0.077 0.000 0.801 128 E CB -0.271 29.392 29.700 -0.061 0.000 0.746 128 E HN 0.532 nan 8.360 nan 0.000 0.450 129 A N 0.525 123.297 122.820 -0.081 0.000 2.015 129 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 129 A C 2.151 179.719 177.584 -0.027 0.000 1.163 129 A CA 1.568 53.596 52.037 -0.014 0.000 0.646 129 A CB -0.323 18.715 19.000 0.064 0.000 0.806 129 A HN 0.380 nan 8.150 nan 0.000 0.448 130 S N -1.694 113.917 115.700 -0.149 0.000 2.605 130 S HA 0.227 4.697 4.470 -0.000 0.000 0.217 130 S C 0.582 175.160 174.600 -0.036 0.000 0.958 130 S CA 0.634 58.666 58.200 -0.280 0.000 0.919 130 S CB -0.415 62.297 63.200 -0.813 0.000 0.780 130 S HN 0.660 nan 8.310 nan 0.000 0.507 131 S N 1.042 116.734 115.700 -0.014 0.000 3.614 131 S HA -0.144 4.326 4.470 -0.000 0.000 0.360 131 S C 0.102 174.726 174.600 0.040 0.000 1.023 131 S CA 0.581 58.797 58.200 0.026 0.000 1.114 131 S CB -2.157 61.081 63.200 0.063 0.000 0.907 131 S HN 0.701 nan 8.310 nan 0.000 0.470 132 S N 1.186 116.887 115.700 0.003 0.000 2.513 132 S HA 0.263 4.733 4.470 -0.000 0.000 0.276 132 S C 1.268 175.882 174.600 0.023 0.000 1.254 132 S CA -0.859 57.360 58.200 0.031 0.000 1.053 132 S CB 0.983 64.175 63.200 -0.014 0.000 0.958 132 S HN 0.277 nan 8.310 nan 0.000 0.491 133 K N 1.471 121.903 120.400 0.054 0.000 2.379 133 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 133 K C 0.091 176.710 176.600 0.032 0.000 1.031 133 K CA 0.525 56.836 56.287 0.041 0.000 1.037 133 K CB 0.230 32.765 32.500 0.058 0.000 0.824 133 K HN 0.466 nan 8.250 nan 0.000 0.516 134 T N 1.840 116.413 114.554 0.033 0.000 2.848 134 T HA 0.387 4.737 4.350 -0.000 0.000 0.285 134 T C -1.152 173.535 174.700 -0.023 0.000 0.995 134 T CA -0.690 61.414 62.100 0.008 0.000 0.970 134 T CB 1.773 70.650 68.868 0.015 0.000 0.976 134 T HN -0.075 nan 8.240 nan 0.000 0.441 135 L N 4.468 125.667 121.223 -0.039 0.000 2.305 135 L HA 0.742 5.082 4.340 -0.000 0.000 0.284 135 L C -1.057 175.779 176.870 -0.058 0.000 1.013 135 L CA -0.584 54.221 54.840 -0.060 0.000 0.819 135 L CB 1.277 43.295 42.059 -0.068 0.000 1.227 135 L HN 0.449 nan 8.230 nan 0.000 0.417 136 V N 6.065 125.938 119.914 -0.068 0.000 2.370 136 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 136 V C -0.182 175.879 176.094 -0.056 0.000 1.029 136 V CA -0.622 61.640 62.300 -0.064 0.000 0.870 136 V CB 1.540 33.316 31.823 -0.079 0.000 0.984 136 V HN 0.544 nan 8.190 nan 0.000 0.451 137 V N 5.015 124.905 119.914 -0.040 0.000 2.304 137 V HA 0.567 4.687 4.120 -0.000 0.000 0.269 137 V C 0.574 176.667 176.094 -0.002 0.000 1.036 137 V CA -0.436 61.848 62.300 -0.026 0.000 0.840 137 V CB 1.269 33.080 31.823 -0.020 0.000 1.036 137 V HN 0.942 nan 8.190 nan 0.000 0.466 138 A N 3.954 126.783 122.820 0.014 0.000 2.294 138 A HA 0.727 5.047 4.320 -0.000 0.000 0.316 138 A C 0.162 177.863 177.584 0.194 0.000 1.359 138 A CA -0.132 51.948 52.037 0.073 0.000 0.956 138 A CB 0.915 19.951 19.000 0.061 0.000 1.155 138 A HN 0.702 nan 8.150 nan 0.000 0.544 139 T N 0.405 115.033 114.554 0.124 0.000 2.693 139 T HA 0.351 4.701 4.350 -0.000 0.000 0.278 139 T C 0.629 175.170 174.700 -0.266 0.000 0.994 139 T CA -0.085 62.094 62.100 0.132 0.000 1.033 139 T CB 0.851 69.768 68.868 0.081 0.000 1.342 139 T HN 0.658 nan 8.240 nan 0.000 0.538 140 N N 0.876 119.467 118.700 -0.181 0.000 2.322 140 N HA 0.202 4.942 4.740 -0.000 0.000 0.216 140 N C -0.547 174.848 175.510 -0.191 0.000 1.144 140 N CA -0.067 52.766 53.050 -0.363 0.000 0.830 140 N CB 0.017 38.469 38.487 -0.059 0.000 1.034 140 N HN 0.232 nan 8.380 nan 0.000 0.484 141 V N 0.085 119.929 119.914 -0.116 0.000 3.049 141 V HA 0.157 4.277 4.120 -0.000 0.000 0.309 141 V C -0.093 176.021 176.094 0.033 0.000 1.148 141 V CA -0.660 61.648 62.300 0.013 0.000 0.990 141 V CB 2.426 34.303 31.823 0.090 0.000 1.039 141 V HN -0.075 nan 8.190 nan 0.000 0.430 142 D N 1.980 122.449 120.400 0.116 0.000 2.269 142 D HA 0.250 4.890 4.640 -0.000 0.000 0.208 142 D C 0.661 176.943 176.300 -0.030 0.000 0.963 142 D CA 1.646 55.665 54.000 0.031 0.000 0.864 142 D CB 0.670 41.504 40.800 0.056 0.000 0.936 142 D HN 0.797 nan 8.370 nan 0.000 0.505 143 G N -1.331 107.449 108.800 -0.033 0.000 2.348 143 G HA2 0.285 4.245 3.960 -0.000 0.000 0.296 143 G HA3 0.285 4.245 3.960 -0.000 0.000 0.296 143 G C -1.516 173.312 174.900 -0.120 0.000 1.258 143 G CA -0.638 44.389 45.100 -0.122 0.000 0.868 143 G HN -0.075 nan 8.290 nan 0.000 0.488 144 V N 0.648 120.469 119.914 -0.155 0.000 2.546 144 V HA 0.544 4.664 4.120 -0.000 0.000 0.284 144 V C -0.677 175.277 176.094 -0.234 0.000 1.050 144 V CA -0.089 62.162 62.300 -0.081 0.000 0.981 144 V CB 0.660 32.458 31.823 -0.043 0.000 0.990 144 V HN 0.531 nan 8.190 nan 0.000 0.474 145 Y N 1.611 121.914 120.300 0.006 0.000 2.549 145 Y HA 0.311 4.860 4.550 -0.000 0.000 0.339 145 Y C 1.338 177.240 175.900 0.003 0.000 1.053 145 Y CA -0.769 57.335 58.100 0.008 0.000 1.105 145 Y CB 1.552 40.023 38.460 0.018 0.000 1.258 145 Y HN 0.646 nan 8.280 nan 0.000 0.478 146 E N 0.576 120.870 120.200 0.157 0.000 2.209 146 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 146 E C 0.026 176.652 176.600 0.044 0.000 0.993 146 E CA 1.320 57.760 56.400 0.066 0.000 0.819 146 E CB 0.197 29.920 29.700 0.038 0.000 0.745 146 E HN 0.190 nan 8.360 nan 0.000 0.477 147 K N -0.100 120.351 120.400 0.084 0.000 2.522 147 K HA 0.107 4.427 4.320 -0.000 0.000 0.275 147 K C -1.751 174.949 176.600 0.167 0.000 1.006 147 K CA -0.871 55.454 56.287 0.065 0.000 0.890 147 K CB 1.501 33.921 32.500 -0.133 0.000 1.475 147 K HN -0.228 nan 8.250 nan 0.000 0.441 148 D N 2.869 123.396 120.400 0.212 0.000 2.662 148 D HA -0.052 4.588 4.640 -0.000 0.000 0.237 148 D C -1.520 174.844 176.300 0.106 0.000 1.154 148 D CA -0.629 53.467 54.000 0.160 0.000 0.861 148 D CB 0.887 41.780 40.800 0.154 0.000 1.146 148 D HN 0.199 nan 8.370 nan 0.000 0.518 149 P HA -0.018 nan 4.420 nan 0.000 0.236 149 P C 0.844 178.043 177.300 -0.168 0.000 1.177 149 P CA 0.200 63.156 63.100 -0.239 0.000 0.773 149 P CB 0.480 31.765 31.700 -0.691 0.000 0.878 150 R N -0.628 119.805 120.500 -0.112 0.000 2.276 150 R HA 0.263 4.603 4.340 -0.000 0.000 0.196 150 R C 1.959 178.176 176.300 -0.137 0.000 0.961 150 R CA 0.215 56.252 56.100 -0.105 0.000 1.024 150 R CB -0.586 29.672 30.300 -0.070 0.000 0.940 150 R HN 0.356 nan 8.270 nan 0.000 0.480 151 I N -1.411 119.045 120.570 -0.190 0.000 3.300 151 I HA 0.032 4.202 4.170 -0.000 0.000 0.279 151 I C -0.250 175.512 176.117 -0.593 0.000 1.172 151 I CA 0.248 61.295 61.300 -0.423 0.000 1.431 151 I CB 0.392 38.051 38.000 -0.567 0.000 1.240 151 I HN -0.123 nan 8.210 nan 0.000 0.453 152 Y N 1.643 121.913 120.300 -0.050 0.000 2.356 152 Y HA 0.662 5.212 4.550 -0.000 0.000 0.334 152 Y C 0.369 176.228 175.900 -0.068 0.000 0.958 152 Y CA -1.159 56.914 58.100 -0.044 0.000 1.196 152 Y CB 0.803 39.246 38.460 -0.028 0.000 1.137 152 Y HN -0.064 nan 8.280 nan 0.000 0.485 153 A N 1.984 124.829 122.820 0.043 0.000 2.351 153 A HA 0.484 4.804 4.320 -0.000 0.000 0.257 153 A C -0.169 177.426 177.584 0.018 0.000 1.087 153 A CA -0.477 51.556 52.037 -0.005 0.000 0.798 153 A CB -0.021 18.967 19.000 -0.020 0.000 1.033 153 A HN 0.872 nan 8.150 nan 0.000 0.488 154 D N -0.744 119.652 120.400 -0.007 0.000 3.187 154 D HA -0.088 4.552 4.640 -0.000 0.000 0.244 154 D C -0.657 175.665 176.300 0.036 0.000 1.114 154 D CA 1.188 55.196 54.000 0.014 0.000 0.920 154 D CB -1.766 39.044 40.800 0.018 0.000 0.970 154 D HN 0.466 nan 8.370 nan 0.000 0.418 155 V N 0.383 120.324 119.914 0.045 0.000 3.007 155 V HA 0.426 4.546 4.120 -0.000 0.000 0.311 155 V C 0.427 176.665 176.094 0.239 0.000 1.120 155 V CA -1.139 61.225 62.300 0.106 0.000 0.980 155 V CB 2.627 34.513 31.823 0.104 0.000 1.033 155 V HN 0.074 nan 8.190 nan 0.000 0.429 156 K N 2.271 122.803 120.400 0.220 0.000 2.143 156 K HA 0.596 4.916 4.320 -0.000 0.000 0.272 156 K C -0.571 176.091 176.600 0.104 0.000 1.001 156 K CA -0.547 55.849 56.287 0.182 0.000 0.915 156 K CB 1.863 34.404 32.500 0.069 0.000 1.047 156 K HN 0.559 nan 8.250 nan 0.000 0.458 157 L N 3.699 124.827 121.223 -0.158 0.000 2.416 157 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 157 L C -0.682 176.028 176.870 -0.267 0.000 1.161 157 L CA -0.069 54.410 54.840 -0.602 0.000 0.845 157 L CB 0.333 42.050 42.059 -0.571 0.000 1.119 157 L HN 0.529 nan 8.230 nan 0.000 0.464 158 I N 7.636 128.058 120.570 -0.248 0.000 2.307 158 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 158 I C -1.442 174.620 176.117 -0.092 0.000 1.054 158 I CA -1.636 59.595 61.300 -0.115 0.000 1.218 158 I CB 1.020 38.976 38.000 -0.075 0.000 1.398 158 I HN 0.573 nan 8.210 nan 0.000 0.475 159 P HA -0.118 nan 4.420 nan 0.000 0.221 159 P C 0.105 177.433 177.300 0.047 0.000 1.150 159 P CA 1.387 64.465 63.100 -0.037 0.000 0.800 159 P CB 0.255 31.934 31.700 -0.035 0.000 0.787 160 H N -0.727 118.311 119.070 -0.054 0.000 3.017 160 H HA 0.503 5.059 4.556 -0.000 0.000 0.340 160 H C -0.690 174.615 175.328 -0.037 0.000 1.014 160 H CA -0.847 55.176 56.048 -0.040 0.000 1.341 160 H CB 1.211 30.955 29.762 -0.031 0.000 1.739 160 H HN -0.145 nan 8.280 nan 0.000 0.506 161 L N 1.405 122.636 121.223 0.014 0.000 2.654 161 L HA 0.711 5.051 4.340 -0.000 0.000 0.257 161 L C -0.737 176.092 176.870 -0.069 0.000 1.093 161 L CA -0.977 53.830 54.840 -0.056 0.000 0.903 161 L CB 2.060 44.104 42.059 -0.024 0.000 1.520 161 L HN 0.550 nan 8.230 nan 0.000 0.402 162 T N -4.092 110.424 114.554 -0.063 0.000 2.949 162 T HA 0.396 4.746 4.350 -0.000 0.000 0.287 162 T C 1.022 175.704 174.700 -0.030 0.000 1.034 162 T CA 0.122 62.191 62.100 -0.051 0.000 1.018 162 T CB 1.426 70.260 68.868 -0.057 0.000 1.135 162 T HN 0.914 nan 8.240 nan 0.000 0.532 163 T N -1.710 112.829 114.554 -0.024 0.000 2.915 163 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 163 T C 1.771 176.460 174.700 -0.019 0.000 1.071 163 T CA 1.299 63.388 62.100 -0.019 0.000 1.132 163 T CB -0.477 68.381 68.868 -0.018 0.000 0.878 163 T HN 0.694 nan 8.240 nan 0.000 0.479 164 Q N 0.769 120.556 119.800 -0.022 0.000 2.083 164 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 164 Q C 1.708 177.696 176.000 -0.020 0.000 0.969 164 Q CA 1.480 57.270 55.803 -0.020 0.000 0.838 164 Q CB -0.088 28.637 28.738 -0.022 0.000 0.900 164 Q HN 0.499 nan 8.270 nan 0.000 0.436 165 D N 0.710 121.096 120.400 -0.024 0.000 2.104 165 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 165 D C 1.913 178.204 176.300 -0.016 0.000 0.994 165 D CA 0.882 54.869 54.000 -0.022 0.000 0.830 165 D CB -0.264 40.519 40.800 -0.028 0.000 0.959 165 D HN 0.225 nan 8.370 nan 0.000 0.452 166 L N 0.960 122.175 121.223 -0.014 0.000 2.046 166 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 166 L C 2.348 179.215 176.870 -0.005 0.000 1.077 166 L CA 1.603 56.438 54.840 -0.007 0.000 0.747 166 L CB -0.320 41.735 42.059 -0.007 0.000 0.896 166 L HN -0.140 nan 8.230 nan 0.000 0.432 167 R N -0.665 119.830 120.500 -0.008 0.000 2.120 167 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 167 R C 2.198 178.495 176.300 -0.006 0.000 1.123 167 R CA 1.508 57.603 56.100 -0.007 0.000 0.975 167 R CB -0.049 30.245 30.300 -0.010 0.000 0.866 167 R HN 0.350 nan 8.270 nan 0.000 0.446 168 K N -0.026 120.369 120.400 -0.009 0.000 2.031 168 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 168 K C 1.990 178.585 176.600 -0.008 0.000 1.049 168 K CA 1.451 57.732 56.287 -0.010 0.000 0.939 168 K CB -0.069 32.422 32.500 -0.014 0.000 0.717 168 K HN 0.147 nan 8.250 nan 0.000 0.438 169 I N 1.040 121.607 120.570 -0.005 0.000 2.208 169 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 169 I C 1.799 177.923 176.117 0.011 0.000 1.097 169 I CA 1.340 62.641 61.300 0.002 0.000 1.363 169 I CB -0.082 37.924 38.000 0.010 0.000 1.051 169 I HN 0.121 nan 8.210 nan 0.000 0.413 170 L N -0.569 120.662 121.223 0.012 0.000 2.567 170 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 170 L C 0.512 177.390 176.870 0.014 0.000 1.119 170 L CA -0.030 54.821 54.840 0.018 0.000 0.871 170 L CB -0.373 41.696 42.059 0.016 0.000 1.036 170 L HN 0.227 nan 8.230 nan 0.000 0.459 183 L N -1.483 119.752 121.223 0.020 0.000 3.572 183 L HA -0.326 4.014 4.340 -0.000 0.000 0.053 183 L C -0.217 176.651 176.870 -0.003 0.000 4.349 183 L CA 1.819 56.669 54.840 0.016 0.000 0.629 183 L CB -0.767 41.306 42.059 0.025 0.000 3.504 183 L HN 0.482 nan 8.230 nan 0.000 0.812 184 L N 0.754 121.973 121.223 -0.006 0.000 2.438 184 L HA 0.347 4.687 4.340 -0.000 0.000 0.270 184 L C -0.728 176.132 176.870 -0.017 0.000 0.972 184 L CA -0.868 53.960 54.840 -0.019 0.000 0.831 184 L CB 1.866 43.913 42.059 -0.020 0.000 1.273 184 L HN 0.317 nan 8.230 nan 0.000 0.405 185 D N 2.798 123.183 120.400 -0.025 0.000 2.466 185 D HA 0.322 4.962 4.640 -0.000 0.000 0.262 185 D C -2.196 174.091 176.300 -0.022 0.000 1.177 185 D CA -1.982 52.005 54.000 -0.022 0.000 1.035 185 D CB 0.732 41.517 40.800 -0.026 0.000 1.105 185 D HN 0.104 nan 8.370 nan 0.000 0.551 186 P HA -0.118 nan 4.420 nan 0.000 0.216 186 P C 1.605 178.893 177.300 -0.021 0.000 1.150 186 P CA 0.734 63.823 63.100 -0.017 0.000 0.837 186 P CB 0.061 31.753 31.700 -0.013 0.000 0.786 187 L N -0.305 120.903 121.223 -0.025 0.000 2.056 187 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 187 L C 2.223 179.072 176.870 -0.035 0.000 1.078 187 L CA 1.993 56.817 54.840 -0.028 0.000 0.749 187 L CB -1.615 40.426 42.059 -0.029 0.000 0.901 187 L HN -0.119 nan 8.230 nan 0.000 0.433 188 A N -0.032 122.762 122.820 -0.043 0.000 1.892 188 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 188 A C 2.278 179.838 177.584 -0.040 0.000 1.188 188 A CA 2.416 54.423 52.037 -0.050 0.000 0.631 188 A CB -0.982 17.985 19.000 -0.055 0.000 0.822 188 A HN 0.533 nan 8.150 nan 0.000 0.447 189 I N -0.540 120.012 120.570 -0.031 0.000 2.252 189 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 189 I C 2.530 178.633 176.117 -0.023 0.000 1.102 189 I CA 1.812 63.097 61.300 -0.025 0.000 1.385 189 I CB -0.278 37.710 38.000 -0.019 0.000 1.064 189 I HN 0.409 nan 8.210 nan 0.000 0.414 190 K N 1.339 121.726 120.400 -0.022 0.000 2.063 190 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 190 K C 2.148 178.735 176.600 -0.022 0.000 1.048 190 K CA 1.588 57.863 56.287 -0.020 0.000 0.928 190 K CB 0.041 32.530 32.500 -0.018 0.000 0.713 190 K HN 0.168 nan 8.250 nan 0.000 0.442 191 I N 1.625 122.178 120.570 -0.028 0.000 2.202 191 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 191 I C 2.589 178.687 176.117 -0.032 0.000 1.091 191 I CA 1.178 62.459 61.300 -0.032 0.000 1.368 191 I CB -1.231 36.744 38.000 -0.042 0.000 1.058 191 I HN 0.199 nan 8.210 nan 0.000 0.410 192 V N -1.122 118.772 119.914 -0.034 0.000 2.515 192 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 192 V C 2.122 178.203 176.094 -0.021 0.000 1.058 192 V CA 1.382 63.664 62.300 -0.030 0.000 1.064 192 V CB -0.916 30.889 31.823 -0.031 0.000 0.675 192 V HN 0.368 nan 8.190 nan 0.000 0.461 193 E N 1.441 121.629 120.200 -0.020 0.000 2.028 193 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 193 E C 2.463 179.054 176.600 -0.014 0.000 0.988 193 E CA 1.704 58.095 56.400 -0.016 0.000 0.799 193 E CB -0.278 29.413 29.700 -0.016 0.000 0.755 193 E HN 0.803 nan 8.360 nan 0.000 0.447 194 R N 0.279 120.770 120.500 -0.015 0.000 2.115 194 R HA 0.025 4.364 4.340 -0.000 0.000 0.230 194 R C 1.645 177.938 176.300 -0.011 0.000 1.111 194 R CA 1.519 57.612 56.100 -0.013 0.000 0.976 194 R CB -0.094 30.198 30.300 -0.013 0.000 0.870 194 R HN -0.113 nan 8.270 nan 0.000 0.445 195 S N 0.112 115.803 115.700 -0.014 0.000 2.557 195 S HA 0.201 4.671 4.470 -0.000 0.000 0.223 195 S C -0.536 174.059 174.600 -0.009 0.000 0.969 195 S CA -0.384 57.809 58.200 -0.012 0.000 0.927 195 S CB 0.314 63.503 63.200 -0.018 0.000 0.806 195 S HN 0.335 nan 8.310 nan 0.000 0.489 196 K N 1.167 121.561 120.400 -0.009 0.000 3.244 196 K HA -0.161 4.159 4.320 -0.000 0.000 0.270 196 K C -0.893 175.706 176.600 -0.002 0.000 1.016 196 K CA 0.395 56.680 56.287 -0.004 0.000 0.754 196 K CB -1.705 30.796 32.500 0.000 0.000 1.326 196 K HN 0.412 nan 8.250 nan 0.000 0.465 197 I N 0.967 121.532 120.570 -0.009 0.000 2.331 197 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 197 I C 0.834 176.948 176.117 -0.006 0.000 0.998 197 I CA -0.702 60.593 61.300 -0.009 0.000 1.267 197 I CB 1.269 39.253 38.000 -0.025 0.000 1.386 197 I HN 0.172 nan 8.210 nan 0.000 0.476 198 R N 5.355 125.857 120.500 0.004 0.000 2.438 198 R HA 0.478 4.818 4.340 -0.000 0.000 0.287 198 R C -1.266 175.032 176.300 -0.004 0.000 1.077 198 R CA -0.284 55.822 56.100 0.010 0.000 1.034 198 R CB 0.879 31.193 30.300 0.022 0.000 0.993 198 R HN 0.458 nan 8.270 nan 0.000 0.459 199 V N 6.762 126.674 119.914 -0.004 0.000 2.448 199 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 199 V C -0.033 176.053 176.094 -0.013 0.000 1.025 199 V CA -0.671 61.619 62.300 -0.016 0.000 0.859 199 V CB 1.724 33.535 31.823 -0.020 0.000 0.988 199 V HN 0.686 nan 8.190 nan 0.000 0.431 200 I N 5.016 125.570 120.570 -0.026 0.000 2.355 200 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 200 I C -0.452 175.646 176.117 -0.033 0.000 0.999 200 I CA -0.713 60.568 61.300 -0.031 0.000 1.163 200 I CB 1.856 39.831 38.000 -0.042 0.000 1.316 200 I HN 0.279 nan 8.210 nan 0.000 0.454 201 V N 7.777 127.673 119.914 -0.030 0.000 2.407 201 V HA 0.518 4.638 4.120 -0.000 0.000 0.278 201 V C 0.164 176.237 176.094 -0.035 0.000 1.037 201 V CA -0.358 61.926 62.300 -0.027 0.000 0.900 201 V CB 1.218 33.029 31.823 -0.020 0.000 0.983 201 V HN 0.801 nan 8.190 nan 0.000 0.459 202 M N 2.731 122.315 119.600 -0.028 0.000 2.664 202 M HA 0.639 5.119 4.480 -0.000 0.000 0.279 202 M C -0.881 175.394 176.300 -0.042 0.000 1.275 202 M CA -0.769 54.510 55.300 -0.034 0.000 0.829 202 M CB 2.050 34.632 32.600 -0.030 0.000 1.727 202 M HN 0.337 nan 8.290 nan 0.000 0.459 203 N N 1.135 119.796 118.700 -0.066 0.000 2.488 203 N HA 0.144 4.884 4.740 -0.000 0.000 0.274 203 N C 0.117 175.574 175.510 -0.088 0.000 1.111 203 N CA -0.005 52.956 53.050 -0.148 0.000 0.974 203 N CB 0.756 39.159 38.487 -0.141 0.000 1.089 203 N HN 0.837 nan 8.380 nan 0.000 0.465 204 Y N 3.246 123.573 120.300 0.044 0.000 2.403 204 Y HA 0.033 4.583 4.550 -0.000 0.000 0.291 204 Y C 1.735 177.683 175.900 0.079 0.000 1.143 204 Y CA 0.525 58.667 58.100 0.070 0.000 1.257 204 Y CB -0.297 38.256 38.460 0.155 0.000 0.984 204 Y HN 0.335 nan 8.280 nan 0.000 0.550 205 R N 1.576 122.157 120.500 0.135 0.000 2.139 205 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 205 R C 1.206 177.551 176.300 0.074 0.000 1.145 205 R CA 1.355 57.519 56.100 0.107 0.000 0.976 205 R CB -0.605 29.701 30.300 0.009 0.000 0.866 205 R HN 0.521 nan 8.270 nan 0.000 0.449 206 K N 0.838 121.266 120.400 0.045 0.000 2.469 206 K HA 0.179 4.499 4.320 -0.000 0.000 0.201 206 K C 1.653 178.277 176.600 0.039 0.000 1.028 206 K CA -0.181 56.124 56.287 0.029 0.000 1.170 206 K CB 0.111 32.613 32.500 0.003 0.000 0.874 206 K HN 0.081 nan 8.250 nan 0.000 0.507 207 L N 1.086 122.353 121.223 0.073 0.000 2.127 207 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 207 L C 1.166 178.060 176.870 0.039 0.000 1.089 207 L CA 1.275 56.150 54.840 0.058 0.000 0.757 207 L CB -0.501 41.612 42.059 0.090 0.000 0.899 207 L HN 0.326 nan 8.230 nan 0.000 0.434 208 N N 0.370 119.097 118.700 0.045 0.000 2.258 208 N HA -0.189 4.551 4.740 -0.000 0.000 0.187 208 N C 0.976 176.499 175.510 0.021 0.000 1.012 208 N CA 1.125 54.195 53.050 0.033 0.000 0.870 208 N CB -0.246 38.260 38.487 0.032 0.000 0.977 208 N HN 0.315 nan 8.380 nan 0.000 0.434 209 R N -0.296 120.213 120.500 0.016 0.000 2.696 209 R HA 0.248 4.587 4.340 -0.000 0.000 0.355 209 R C 0.677 176.974 176.300 -0.005 0.000 1.138 209 R CA -0.287 55.818 56.100 0.007 0.000 1.059 209 R CB 0.026 30.330 30.300 0.006 0.000 1.380 209 R HN 0.111 nan 8.270 nan 0.000 0.578 210 I N 1.257 121.820 120.570 -0.012 0.000 2.208 210 I HA -0.305 3.864 4.170 -0.000 0.000 0.245 210 I C 1.689 177.780 176.117 -0.043 0.000 1.097 210 I CA 1.624 62.900 61.300 -0.039 0.000 1.363 210 I CB 0.092 38.056 38.000 -0.061 0.000 1.051 210 I HN 0.167 nan 8.210 nan 0.000 0.413 211 I N 0.512 121.073 120.570 -0.015 0.000 2.179 211 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 211 I C 2.150 178.275 176.117 0.012 0.000 1.088 211 I CA 1.512 62.819 61.300 0.012 0.000 1.357 211 I CB -1.610 36.418 38.000 0.046 0.000 1.051 211 I HN 0.303 nan 8.210 nan 0.000 0.409 212 D N 0.733 121.136 120.400 0.006 0.000 2.144 212 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 212 D C 2.355 178.648 176.300 -0.011 0.000 0.984 212 D CA 1.059 55.060 54.000 0.002 0.000 0.834 212 D CB 0.065 40.865 40.800 0.001 0.000 0.955 212 D HN 0.330 nan 8.370 nan 0.000 0.465 213 I N 0.782 121.340 120.570 -0.021 0.000 2.226 213 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 213 I C 2.410 178.505 176.117 -0.037 0.000 1.100 213 I CA 0.667 61.947 61.300 -0.034 0.000 1.374 213 I CB -0.075 37.901 38.000 -0.039 0.000 1.057 213 I HN -0.052 nan 8.210 nan 0.000 0.413 214 L N 0.189 121.391 121.223 -0.036 0.000 2.191 214 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 214 L C 2.052 178.926 176.870 0.006 0.000 1.103 214 L CA 1.346 56.172 54.840 -0.023 0.000 0.769 214 L CB -0.439 41.601 42.059 -0.031 0.000 0.908 214 L HN 0.149 nan 8.230 nan 0.000 0.438 215 K N -0.124 120.281 120.400 0.009 0.000 2.487 215 K HA 0.129 4.449 4.320 -0.000 0.000 0.192 215 K C 1.096 177.687 176.600 -0.015 0.000 1.027 215 K CA 0.561 56.854 56.287 0.010 0.000 1.054 215 K CB 0.226 32.737 32.500 0.018 0.000 0.824 215 K HN 0.330 nan 8.250 nan 0.000 0.510 216 G N 1.764 110.544 108.800 -0.032 0.000 2.160 216 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 216 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 216 G C -0.026 174.845 174.900 -0.047 0.000 1.022 216 G CA 0.169 45.235 45.100 -0.058 0.000 0.741 216 G HN 0.477 nan 8.290 nan 0.000 0.508 217 E N -0.495 119.686 120.200 -0.032 0.000 2.569 217 E HA 0.398 4.748 4.350 -0.000 0.000 0.205 217 E C 0.266 176.852 176.600 -0.023 0.000 1.006 217 E CA 0.066 56.452 56.400 -0.024 0.000 0.985 217 E CB 0.731 30.423 29.700 -0.012 0.000 1.060 217 E HN 0.459 nan 8.360 nan 0.000 0.460 218 E N -0.175 120.007 120.200 -0.031 0.000 2.390 218 E HA 0.161 4.511 4.350 -0.000 0.000 0.280 218 E C -1.207 175.371 176.600 -0.037 0.000 0.992 218 E CA -0.784 55.599 56.400 -0.028 0.000 0.790 218 E CB 1.512 31.200 29.700 -0.021 0.000 1.248 218 E HN -0.134 nan 8.360 nan 0.000 0.447 219 V N 3.433 123.327 119.914 -0.034 0.000 2.539 219 V HA 0.396 4.516 4.120 -0.000 0.000 0.300 219 V C 0.230 176.293 176.094 -0.052 0.000 1.019 219 V CA 1.416 63.690 62.300 -0.043 0.000 1.160 219 V CB -0.492 31.311 31.823 -0.034 0.000 0.901 219 V HN 0.733 nan 8.190 nan 0.000 0.481 220 S N 3.551 119.211 115.700 -0.067 0.000 2.636 220 S HA 0.584 5.054 4.470 -0.000 0.000 0.266 220 S C -0.990 173.559 174.600 -0.085 0.000 1.147 220 S CA -0.862 57.295 58.200 -0.071 0.000 0.815 220 S CB 1.920 65.083 63.200 -0.061 0.000 1.119 220 S HN 0.517 nan 8.310 nan 0.000 0.470 221 S N 0.640 116.294 115.700 -0.077 0.000 2.473 221 S HA 0.626 5.096 4.470 -0.000 0.000 0.307 221 S C -0.667 173.914 174.600 -0.031 0.000 1.094 221 S CA -0.669 57.494 58.200 -0.062 0.000 1.070 221 S CB 0.583 63.738 63.200 -0.074 0.000 1.019 221 S HN 0.605 nan 8.310 nan 0.000 0.480 222 I N 3.641 124.210 120.570 -0.001 0.000 2.321 222 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 222 I C -0.702 175.495 176.117 0.134 0.000 0.998 222 I CA -0.430 60.894 61.300 0.040 0.000 1.227 222 I CB 0.909 38.887 38.000 -0.037 0.000 1.368 222 I HN 0.462 nan 8.210 nan 0.000 0.466 223 I N 6.357 126.967 120.570 0.067 0.000 2.330 223 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 223 I C -0.041 176.100 176.117 0.040 0.000 1.001 223 I CA -0.629 60.698 61.300 0.044 0.000 1.193 223 I CB 0.934 38.940 38.000 0.010 0.000 1.345 223 I HN 0.453 nan 8.210 nan 0.000 0.461 224 E N 8.126 128.340 120.200 0.024 0.000 2.227 224 E HA 0.331 4.681 4.350 -0.000 0.000 0.282 224 E C -2.402 174.193 176.600 -0.009 0.000 1.015 224 E CA -2.024 54.383 56.400 0.011 0.000 0.823 224 E CB 1.124 30.812 29.700 -0.020 0.000 1.081 224 E HN 0.264 nan 8.360 nan 0.000 0.396 225 P HA 0.076 nan 4.420 nan 0.000 0.282 225 P C -0.183 177.108 177.300 -0.015 0.000 1.262 225 P CA -0.212 62.882 63.100 -0.011 0.000 0.773 225 P CB 0.992 32.688 31.700 -0.008 0.000 0.879 226 V N 0.000 119.903 119.914 -0.019 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 226 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556