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 2fzv_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMRLRHLSDP DSLPALDKSF AIERPALGLA PDAPPVRILL LYGSLRARSF DATA SEQUENCE SRLAVEEAAR LLQFFGAETR IFDPSDLPLP DQVQSDDHPA VKELRALSEW DATA SEQUENCE SEGQVWCSPE RHGQITSVMK AQIDHLPLEM AGIRPTQGRT LAVMQVSGGS DATA SEQUENCE QSFNAVNTLR LLGRWMRMFT IPNQSSIAKA FQEFDAAGRM KPSPYYDRIA DATA SEQUENCE DVMEELVRFT ALVRPHREAL TDRYSERKAA GHVIDEATDL SSIAIAP 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.583 177.584 -0.002 0.000 1.274 0 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 0 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 1 M N 0.877 120.482 119.600 0.008 0.000 2.200 1 M HA 0.012 4.491 4.480 -0.002 0.000 0.265 1 M C 1.194 177.487 176.300 -0.012 0.000 1.066 1 M CA 1.334 56.632 55.300 -0.003 0.000 1.127 1 M CB -0.770 31.827 32.600 -0.005 0.000 1.379 1 M HN 0.723 nan 8.290 nan 0.000 0.420 2 R N 1.177 121.678 120.500 0.002 0.000 4.518 2 R HA 0.467 4.806 4.340 -0.002 0.000 0.243 2 R C -0.743 175.509 176.300 -0.080 0.000 1.720 2 R CA -0.078 55.971 56.100 -0.085 0.000 1.526 2 R CB -0.364 29.854 30.300 -0.137 0.000 1.425 2 R HN 0.251 nan 8.270 nan 0.000 0.787 3 L N 0.915 122.123 121.223 -0.025 0.000 2.346 3 L HA 0.526 4.865 4.340 -0.002 0.000 0.274 3 L C 0.237 177.123 176.870 0.027 0.000 1.007 3 L CA -1.317 53.532 54.840 0.015 0.000 0.818 3 L CB 1.597 43.669 42.059 0.022 0.000 1.284 3 L HN 0.095 nan 8.230 nan 0.000 0.424 4 R N 0.489 121.024 120.500 0.059 0.000 2.390 4 R HA 0.194 4.533 4.340 -0.002 0.000 0.291 4 R C -0.472 175.879 176.300 0.085 0.000 1.070 4 R CA -0.667 55.474 56.100 0.069 0.000 1.014 4 R CB 0.529 30.871 30.300 0.070 0.000 1.007 4 R HN 0.470 nan 8.270 nan 0.000 0.466 5 H N 1.734 120.803 119.070 -0.002 0.000 2.690 5 H HA 0.172 4.727 4.556 -0.002 0.000 0.314 5 H C -0.786 174.544 175.328 0.005 0.000 1.069 5 H CA -0.434 55.615 56.048 0.001 0.000 1.436 5 H CB 0.539 30.297 29.762 -0.005 0.000 1.462 5 H HN 0.247 nan 8.280 nan 0.000 0.511 6 L N 5.702 126.647 121.223 -0.463 0.000 2.268 6 L HA 0.277 4.616 4.340 -0.002 0.000 0.289 6 L C -0.273 176.279 176.870 -0.529 0.000 1.064 6 L CA -0.092 54.542 54.840 -0.343 0.000 0.824 6 L CB 0.049 42.011 42.059 -0.160 0.000 1.202 6 L HN 0.787 nan 8.230 nan 0.000 0.433 7 S N 2.314 117.824 115.700 -0.316 0.000 2.601 7 S HA 0.301 4.769 4.470 -0.002 0.000 0.271 7 S C 0.302 174.860 174.600 -0.071 0.000 1.305 7 S CA -0.448 57.657 58.200 -0.158 0.000 1.022 7 S CB 0.911 64.112 63.200 0.002 0.000 0.940 7 S HN 0.737 nan 8.310 nan 0.000 0.525 8 D N 1.421 121.808 120.400 -0.022 0.000 2.735 8 D HA -0.092 4.547 4.640 -0.002 0.000 0.235 8 D C -1.254 175.042 176.300 -0.007 0.000 1.175 8 D CA 0.744 54.744 54.000 -0.001 0.000 0.683 8 D CB -0.385 40.420 40.800 0.009 0.000 1.008 8 D HN 0.493 nan 8.370 nan 0.000 0.416 9 P HA -0.102 nan 4.420 nan 0.000 0.220 9 P C 0.619 177.935 177.300 0.026 0.000 1.148 9 P CA 0.948 64.044 63.100 -0.006 0.000 0.803 9 P CB 0.304 31.997 31.700 -0.013 0.000 0.782 10 D N -0.973 119.448 120.400 0.034 0.000 2.363 10 D HA 0.053 4.692 4.640 -0.002 0.000 0.214 10 D C 0.291 176.618 176.300 0.047 0.000 1.093 10 D CA 0.318 54.354 54.000 0.060 0.000 0.837 10 D CB 0.332 41.170 40.800 0.063 0.000 0.948 10 D HN 0.073 nan 8.370 nan 0.000 0.507 11 S N 0.800 116.511 115.700 0.020 0.000 2.420 11 S HA 0.400 4.869 4.470 -0.002 0.000 0.313 11 S C -0.416 174.169 174.600 -0.026 0.000 1.079 11 S CA -0.521 57.678 58.200 -0.002 0.000 1.104 11 S CB 0.133 63.330 63.200 -0.004 0.000 0.969 11 S HN -0.027 nan 8.310 nan 0.000 0.471 12 L N 8.373 129.558 121.223 -0.063 0.000 2.581 12 L HA 0.401 4.740 4.340 -0.002 0.000 0.241 12 L C -1.623 175.152 176.870 -0.159 0.000 1.265 12 L CA -1.232 53.545 54.840 -0.105 0.000 0.954 12 L CB 1.444 43.405 42.059 -0.164 0.000 1.269 12 L HN 0.434 nan 8.230 nan 0.000 0.475 13 P HA -0.107 nan 4.420 nan 0.000 0.223 13 P C 1.233 178.389 177.300 -0.240 0.000 1.151 13 P CA 0.849 63.851 63.100 -0.163 0.000 0.787 13 P CB 0.475 32.097 31.700 -0.131 0.000 0.788 14 A N -0.963 121.595 122.820 -0.438 0.000 2.169 14 A HA 0.093 4.412 4.320 -0.002 0.000 0.212 14 A C 1.022 178.356 177.584 -0.418 0.000 1.153 14 A CA 0.061 51.721 52.037 -0.629 0.000 0.756 14 A CB -0.839 17.374 19.000 -1.313 0.000 0.813 14 A HN 0.210 nan 8.150 nan 0.000 0.471 15 L N 0.510 121.605 121.223 -0.212 0.000 2.276 15 L HA 0.391 4.729 4.340 -0.002 0.000 0.286 15 L C -0.743 176.112 176.870 -0.024 0.000 1.061 15 L CA -0.491 54.360 54.840 0.017 0.000 0.807 15 L CB 1.001 43.030 42.059 -0.050 0.000 1.177 15 L HN 0.069 nan 8.230 nan 0.000 0.429 16 D N 3.953 124.398 120.400 0.076 0.000 2.393 16 D HA 0.089 4.728 4.640 -0.002 0.000 0.232 16 D C 0.563 176.920 176.300 0.095 0.000 1.192 16 D CA 0.086 54.156 54.000 0.116 0.000 0.882 16 D CB 0.821 41.796 40.800 0.291 0.000 1.038 16 D HN 0.555 nan 8.370 nan 0.000 0.499 17 K N 1.006 121.409 120.400 0.004 0.000 2.555 17 K HA 0.014 4.333 4.320 -0.002 0.000 0.193 17 K C 1.563 178.150 176.600 -0.021 0.000 1.032 17 K CA 0.199 56.500 56.287 0.024 0.000 1.004 17 K CB 0.353 32.879 32.500 0.042 0.000 0.804 17 K HN 0.169 nan 8.250 nan 0.000 0.496 18 S N 0.203 115.781 115.700 -0.204 0.000 2.489 18 S HA 0.010 4.479 4.470 -0.002 0.000 0.228 18 S C 0.823 175.058 174.600 -0.609 0.000 0.995 18 S CA 0.768 58.681 58.200 -0.478 0.000 0.934 18 S CB 0.011 62.747 63.200 -0.772 0.000 0.771 18 S HN 0.257 nan 8.310 nan 0.000 0.522 19 F N 0.737 120.731 119.950 0.074 0.000 2.746 19 F HA 0.491 5.017 4.527 -0.002 0.000 0.313 19 F C 0.943 176.814 175.800 0.118 0.000 1.095 19 F CA -0.881 57.165 58.000 0.077 0.000 1.224 19 F CB -0.176 38.858 39.000 0.057 0.000 1.060 19 F HN -0.031 nan 8.300 nan 0.000 0.584 20 A N 1.761 124.757 122.820 0.292 0.000 2.409 20 A HA 0.508 4.827 4.320 -0.002 0.000 0.267 20 A C -0.043 177.766 177.584 0.375 0.000 1.127 20 A CA -0.214 52.054 52.037 0.385 0.000 0.795 20 A CB -0.330 18.919 19.000 0.415 0.000 1.061 20 A HN 0.265 nan 8.150 nan 0.000 0.502 21 I N 2.869 123.629 120.570 0.317 0.000 2.312 21 I HA 0.095 4.263 4.170 -0.002 0.000 0.291 21 I C 1.156 177.432 176.117 0.265 0.000 1.031 21 I CA 0.009 61.423 61.300 0.190 0.000 1.293 21 I CB 1.193 39.224 38.000 0.053 0.000 1.403 21 I HN 0.898 nan 8.210 nan 0.000 0.484 22 E N 5.087 125.380 120.200 0.154 0.000 2.153 22 E HA -0.069 4.280 4.350 -0.002 0.000 0.194 22 E C 0.313 176.931 176.600 0.030 0.000 0.988 22 E CA 0.913 57.298 56.400 -0.024 0.000 0.811 22 E CB 0.316 29.871 29.700 -0.242 0.000 0.746 22 E HN 0.407 nan 8.360 nan 0.000 0.466 23 R N 0.268 120.777 120.500 0.013 0.000 2.477 23 R HA 0.165 4.504 4.340 -0.002 0.000 0.285 23 R C -2.240 174.034 176.300 -0.044 0.000 1.415 23 R CA -1.428 54.666 56.100 -0.008 0.000 1.446 23 R CB 0.947 31.233 30.300 -0.024 0.000 1.110 23 R HN 0.054 nan 8.270 nan 0.000 0.590 24 P HA -0.075 nan 4.420 nan 0.000 0.220 24 P C 1.006 178.227 177.300 -0.133 0.000 1.148 24 P CA 0.877 63.876 63.100 -0.168 0.000 0.803 24 P CB 0.414 31.916 31.700 -0.332 0.000 0.782 25 A N -1.246 121.513 122.820 -0.101 0.000 2.218 25 A HA 0.088 4.407 4.320 -0.002 0.000 0.209 25 A C 0.859 178.400 177.584 -0.071 0.000 1.168 25 A CA -0.148 51.834 52.037 -0.092 0.000 0.804 25 A CB -1.002 17.955 19.000 -0.072 0.000 0.834 25 A HN 0.141 nan 8.150 nan 0.000 0.482 26 L N 0.458 121.645 121.223 -0.059 0.000 2.513 26 L HA 0.446 4.785 4.340 -0.002 0.000 0.272 26 L C 1.311 178.152 176.870 -0.048 0.000 1.187 26 L CA 1.578 56.391 54.840 -0.046 0.000 0.895 26 L CB 0.025 42.062 42.059 -0.036 0.000 1.147 26 L HN 0.712 nan 8.230 nan 0.000 0.483 27 G N 3.431 112.205 108.800 -0.042 0.000 2.199 27 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.254 27 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.254 27 G C 0.675 175.546 174.900 -0.049 0.000 0.982 27 G CA 0.654 45.730 45.100 -0.040 0.000 0.632 27 G HN 0.684 nan 8.290 nan 0.000 0.529 28 L N -0.268 120.919 121.223 -0.061 0.000 2.347 28 L HA 0.756 5.095 4.340 -0.002 0.000 0.196 28 L C 1.152 177.987 176.870 -0.058 0.000 1.072 28 L CA 1.490 56.286 54.840 -0.074 0.000 0.817 28 L CB 0.288 42.281 42.059 -0.109 0.000 1.029 28 L HN 0.891 nan 8.230 nan 0.000 0.478 29 A N -1.138 121.650 122.820 -0.054 0.000 2.608 29 A HA 0.603 4.922 4.320 -0.002 0.000 0.292 29 A C -2.721 174.838 177.584 -0.041 0.000 1.066 29 A CA -0.933 51.081 52.037 -0.040 0.000 0.676 29 A CB 0.311 19.288 19.000 -0.038 0.000 1.277 29 A HN -0.089 nan 8.150 nan 0.000 0.413 30 P HA 0.143 nan 4.420 nan 0.000 0.261 30 P C -0.478 176.798 177.300 -0.040 0.000 1.183 30 P CA 0.595 63.672 63.100 -0.038 0.000 0.761 30 P CB 0.431 32.106 31.700 -0.042 0.000 0.785 31 D N 1.657 122.038 120.400 -0.032 0.000 2.368 31 D HA 0.244 4.883 4.640 -0.002 0.000 0.218 31 D C -0.063 176.226 176.300 -0.020 0.000 1.112 31 D CA -0.320 53.664 54.000 -0.026 0.000 0.834 31 D CB 0.019 40.806 40.800 -0.022 0.000 0.953 31 D HN 0.221 nan 8.370 nan 0.000 0.505 32 A N 1.409 124.216 122.820 -0.023 0.000 2.356 32 A HA 0.644 4.963 4.320 -0.002 0.000 0.310 32 A C -2.386 175.184 177.584 -0.024 0.000 1.075 32 A CA -1.182 50.845 52.037 -0.017 0.000 0.746 32 A CB 1.148 20.140 19.000 -0.013 0.000 1.221 32 A HN 0.050 nan 8.150 nan 0.000 0.443 33 P HA 0.385 nan 4.420 nan 0.000 0.273 33 P C -2.778 174.515 177.300 -0.012 0.000 1.250 33 P CA -1.228 61.867 63.100 -0.009 0.000 0.793 33 P CB -0.553 31.144 31.700 -0.005 0.000 1.011 34 P HA -0.062 nan 4.420 nan 0.000 0.263 34 P C -0.083 177.210 177.300 -0.013 0.000 1.175 34 P CA 0.044 63.154 63.100 0.017 0.000 0.761 34 P CB -0.012 31.721 31.700 0.054 0.000 0.794 35 V N 1.905 121.810 119.914 -0.014 0.000 2.763 35 V HA 0.155 4.274 4.120 -0.002 0.000 0.306 35 V C 0.368 176.412 176.094 -0.082 0.000 1.059 35 V CA -0.177 62.090 62.300 -0.055 0.000 1.138 35 V CB -0.006 31.802 31.823 -0.024 0.000 0.940 35 V HN 0.345 nan 8.190 nan 0.000 0.489 36 R N 5.230 125.582 120.500 -0.246 0.000 2.207 36 R HA 0.639 4.978 4.340 -0.002 0.000 0.334 36 R C -0.929 175.180 176.300 -0.319 0.000 1.013 36 R CA -0.563 55.228 56.100 -0.514 0.000 0.858 36 R CB 1.083 30.595 30.300 -1.313 0.000 1.094 36 R HN 0.652 nan 8.270 nan 0.000 0.457 37 I N 4.706 125.301 120.570 0.042 0.000 2.436 37 I HA 0.241 4.410 4.170 -0.002 0.000 0.289 37 I C -0.495 175.884 176.117 0.437 0.000 1.010 37 I CA -1.117 60.300 61.300 0.195 0.000 1.098 37 I CB 1.528 39.635 38.000 0.178 0.000 1.266 37 I HN 0.422 nan 8.210 nan 0.000 0.434 38 L N 7.834 129.303 121.223 0.410 0.000 2.289 38 L HA 0.598 4.937 4.340 -0.002 0.000 0.285 38 L C -1.156 175.916 176.870 0.337 0.000 1.049 38 L CA -0.088 55.002 54.840 0.417 0.000 0.804 38 L CB 1.138 43.445 42.059 0.413 0.000 1.195 38 L HN 0.388 nan 8.230 nan 0.000 0.428 39 L N 6.092 127.508 121.223 0.322 0.000 2.341 39 L HA 0.602 4.941 4.340 -0.002 0.000 0.278 39 L C -0.759 176.323 176.870 0.353 0.000 1.005 39 L CA -0.186 54.850 54.840 0.328 0.000 0.818 39 L CB 1.730 43.956 42.059 0.278 0.000 1.259 39 L HN 0.501 nan 8.230 nan 0.000 0.418 40 L N 3.350 124.796 121.223 0.372 0.000 2.365 40 L HA 0.619 4.958 4.340 -0.002 0.000 0.273 40 L C -0.916 176.111 176.870 0.261 0.000 1.000 40 L CA -0.904 54.083 54.840 0.245 0.000 0.819 40 L CB 1.671 43.787 42.059 0.096 0.000 1.284 40 L HN 0.557 nan 8.230 nan 0.000 0.418 41 Y N -0.717 119.651 120.300 0.113 0.000 2.630 41 Y HA 0.800 5.349 4.550 -0.002 0.000 0.337 41 Y C 0.621 176.540 175.900 0.032 0.000 1.051 41 Y CA -1.150 56.995 58.100 0.074 0.000 1.121 41 Y CB 1.689 40.179 38.460 0.050 0.000 1.299 41 Y HN 0.458 nan 8.280 nan 0.000 0.498 42 G N -0.071 108.835 108.800 0.176 0.000 3.651 42 G HA2 0.341 4.299 3.960 -0.002 0.000 0.279 42 G HA3 0.341 4.299 3.960 -0.002 0.000 0.279 42 G C -0.693 174.239 174.900 0.052 0.000 1.024 42 G CA 0.118 45.247 45.100 0.047 0.000 0.813 42 G HN 0.628 nan 8.290 nan 0.000 0.518 43 S N -0.500 115.284 115.700 0.139 0.000 2.540 43 S HA 0.480 4.949 4.470 -0.002 0.000 0.275 43 S C 0.361 175.044 174.600 0.138 0.000 1.123 43 S CA -0.656 57.592 58.200 0.079 0.000 0.907 43 S CB 1.257 64.473 63.200 0.027 0.000 1.081 43 S HN 0.029 nan 8.310 nan 0.000 0.476 44 L N 2.693 123.945 121.223 0.048 0.000 2.607 44 L HA 0.373 4.712 4.340 -0.002 0.000 0.228 44 L C 1.361 178.229 176.870 -0.004 0.000 1.123 44 L CA -0.140 54.729 54.840 0.048 0.000 0.890 44 L CB -0.144 41.913 42.059 -0.003 0.000 1.103 44 L HN 0.573 nan 8.230 nan 0.000 0.468 45 R N 0.684 121.159 120.500 -0.042 0.000 2.623 45 R HA 0.110 4.449 4.340 -0.002 0.000 0.271 45 R C 1.383 177.609 176.300 -0.123 0.000 1.043 45 R CA 0.626 56.672 56.100 -0.091 0.000 1.083 45 R CB 1.011 31.236 30.300 -0.125 0.000 0.974 45 R HN 0.161 nan 8.270 nan 0.000 0.436 46 A N 4.699 127.447 122.820 -0.121 0.000 1.883 46 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 46 A C 1.476 178.941 177.584 -0.199 0.000 1.186 46 A CA 1.463 53.422 52.037 -0.129 0.000 0.624 46 A CB -0.250 18.691 19.000 -0.098 0.000 0.822 46 A HN 0.748 nan 8.150 nan 0.000 0.444 47 R N 0.651 120.995 120.500 -0.260 0.000 3.570 47 R HA 0.298 4.637 4.340 -0.002 0.000 0.233 47 R C -0.546 175.352 176.300 -0.670 0.000 1.492 47 R CA 0.167 56.012 56.100 -0.425 0.000 1.504 47 R CB -0.153 29.920 30.300 -0.380 0.000 1.314 47 R HN 0.307 nan 8.270 nan 0.000 0.687 48 S N 2.404 117.784 115.700 -0.534 0.000 2.430 48 S HA 0.149 4.618 4.470 -0.002 0.000 0.289 48 S C 0.747 174.991 174.600 -0.593 0.000 1.143 48 S CA -0.693 57.215 58.200 -0.487 0.000 1.067 48 S CB 0.325 63.370 63.200 -0.259 0.000 0.964 48 S HN 0.508 nan 8.310 nan 0.000 0.485 49 F N 3.185 122.952 119.950 -0.304 0.000 2.325 49 F HA 0.036 4.562 4.527 -0.002 0.000 0.299 49 F C 2.759 178.363 175.800 -0.327 0.000 1.090 49 F CA 0.863 58.542 58.000 -0.535 0.000 1.392 49 F CB -0.856 37.904 39.000 -0.400 0.000 1.053 49 F HN 0.640 nan 8.300 nan 0.000 0.521 50 S N 0.315 116.005 115.700 -0.017 0.000 2.356 50 S HA -0.214 4.255 4.470 -0.002 0.000 0.223 50 S C 2.409 177.005 174.600 -0.007 0.000 1.032 50 S CA 1.340 59.572 58.200 0.054 0.000 1.005 50 S CB -0.212 63.053 63.200 0.109 0.000 0.867 50 S HN 0.368 nan 8.310 nan 0.000 0.449 51 R N 0.146 120.527 120.500 -0.197 0.000 2.066 51 R HA 0.040 4.378 4.340 -0.002 0.000 0.232 51 R C 2.399 178.529 176.300 -0.284 0.000 1.131 51 R CA 1.550 57.346 56.100 -0.507 0.000 0.955 51 R CB -0.441 29.301 30.300 -0.929 0.000 0.851 51 R HN 0.460 nan 8.270 nan 0.000 0.432 52 L N 0.201 121.265 121.223 -0.265 0.000 2.083 52 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 52 L C 2.682 179.643 176.870 0.152 0.000 1.083 52 L CA 1.249 56.009 54.840 -0.132 0.000 0.752 52 L CB -0.489 41.353 42.059 -0.363 0.000 0.899 52 L HN 0.301 nan 8.230 nan 0.000 0.433 53 A N -0.518 122.411 122.820 0.183 0.000 1.898 53 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 53 A C 2.374 180.074 177.584 0.194 0.000 1.181 53 A CA 1.489 53.729 52.037 0.337 0.000 0.620 53 A CB -0.755 18.444 19.000 0.331 0.000 0.819 53 A HN 0.164 nan 8.150 nan 0.000 0.442 54 V N 0.266 120.258 119.914 0.130 0.000 2.343 54 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 54 V C 2.425 178.581 176.094 0.104 0.000 1.051 54 V CA 2.371 64.751 62.300 0.132 0.000 1.036 54 V CB -0.707 31.213 31.823 0.162 0.000 0.654 54 V HN 0.661 nan 8.190 nan 0.000 0.451 55 E N -0.660 119.576 120.200 0.060 0.000 2.110 55 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 55 E C 2.272 178.927 176.600 0.092 0.000 0.988 55 E CA 1.108 57.539 56.400 0.052 0.000 0.804 55 E CB -0.102 29.601 29.700 0.006 0.000 0.745 55 E HN 0.575 nan 8.360 nan 0.000 0.458 56 E N 0.645 120.932 120.200 0.144 0.000 2.077 56 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 56 E C 2.119 178.769 176.600 0.082 0.000 0.989 56 E CA 0.989 57.483 56.400 0.157 0.000 0.800 56 E CB -0.257 29.587 29.700 0.240 0.000 0.746 56 E HN 0.236 nan 8.360 nan 0.000 0.452 57 A N 1.710 124.580 122.820 0.082 0.000 1.883 57 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 57 A C 2.459 180.093 177.584 0.082 0.000 1.186 57 A CA 2.314 54.395 52.037 0.072 0.000 0.624 57 A CB -0.667 18.399 19.000 0.111 0.000 0.822 57 A HN 0.280 nan 8.150 nan 0.000 0.444 58 A N -0.309 122.568 122.820 0.095 0.000 1.902 58 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 58 A C 2.245 179.869 177.584 0.067 0.000 1.181 58 A CA 1.562 53.656 52.037 0.095 0.000 0.623 58 A CB -0.492 18.564 19.000 0.093 0.000 0.818 58 A HN 0.566 nan 8.150 nan 0.000 0.443 59 R N -0.712 119.817 120.500 0.049 0.000 2.091 59 R HA -0.084 4.255 4.340 -0.002 0.000 0.238 59 R C 2.089 178.384 176.300 -0.008 0.000 1.136 59 R CA 1.522 57.642 56.100 0.032 0.000 0.959 59 R CB -0.580 29.743 30.300 0.039 0.000 0.856 59 R HN 0.502 nan 8.270 nan 0.000 0.437 60 L N 0.600 121.784 121.223 -0.064 0.000 2.017 60 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 60 L C 2.410 179.121 176.870 -0.266 0.000 1.073 60 L CA 1.257 55.939 54.840 -0.262 0.000 0.745 60 L CB -0.398 41.532 42.059 -0.216 0.000 0.894 60 L HN 0.179 nan 8.230 nan 0.000 0.432 61 L N -0.940 120.296 121.223 0.021 0.000 2.042 61 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 61 L C 2.736 179.685 176.870 0.132 0.000 1.076 61 L CA 1.382 56.319 54.840 0.162 0.000 0.749 61 L CB -0.546 41.618 42.059 0.176 0.000 0.893 61 L HN 0.348 nan 8.230 nan 0.000 0.432 62 Q N -0.932 118.920 119.800 0.088 0.000 2.084 62 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 62 Q C 2.188 178.230 176.000 0.069 0.000 0.978 62 Q CA 1.778 57.632 55.803 0.085 0.000 0.844 62 Q CB -0.268 28.515 28.738 0.077 0.000 0.898 62 Q HN 0.419 nan 8.270 nan 0.000 0.426 63 F N 0.380 120.251 119.950 -0.132 0.000 2.134 63 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 63 F C 1.358 177.116 175.800 -0.069 0.000 1.097 63 F CA 1.343 59.240 58.000 -0.172 0.000 1.264 63 F CB -0.112 38.683 39.000 -0.342 0.000 1.001 63 F HN -0.030 nan 8.300 nan 0.000 0.479 64 F N 0.131 120.174 119.950 0.154 0.000 2.816 64 F HA 0.201 4.727 4.527 -0.002 0.000 0.302 64 F C 1.809 177.602 175.800 -0.012 0.000 1.178 64 F CA 0.271 58.302 58.000 0.052 0.000 1.421 64 F CB -0.376 38.695 39.000 0.118 0.000 1.114 64 F HN 0.180 nan 8.300 nan 0.000 0.573 65 G N 0.672 109.541 108.800 0.116 0.000 2.141 65 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.242 65 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.242 65 G C 0.185 175.135 174.900 0.084 0.000 0.982 65 G CA -0.170 44.967 45.100 0.062 0.000 0.662 65 G HN 0.594 nan 8.290 nan 0.000 0.527 66 A N -0.410 122.483 122.820 0.122 0.000 2.271 66 A HA 0.743 5.061 4.320 -0.002 0.000 0.288 66 A C 0.369 178.032 177.584 0.132 0.000 1.094 66 A CA 0.346 52.454 52.037 0.119 0.000 0.828 66 A CB 0.699 19.786 19.000 0.145 0.000 1.091 66 A HN 0.656 nan 8.150 nan 0.000 0.493 67 E N 0.134 120.431 120.200 0.162 0.000 2.175 67 E HA 0.482 4.831 4.350 -0.002 0.000 0.278 67 E C -0.461 176.349 176.600 0.351 0.000 0.969 67 E CA -0.411 56.134 56.400 0.241 0.000 0.796 67 E CB 0.958 30.839 29.700 0.300 0.000 1.104 67 E HN 0.746 nan 8.360 nan 0.000 0.395 68 T N 1.947 116.676 114.554 0.293 0.000 2.912 68 T HA 0.643 4.992 4.350 -0.002 0.000 0.288 68 T C -0.276 174.545 174.700 0.202 0.000 1.030 68 T CA -1.020 61.261 62.100 0.300 0.000 1.020 68 T CB 1.451 70.440 68.868 0.201 0.000 1.056 68 T HN 0.449 nan 8.240 nan 0.000 0.480 69 R N 1.470 122.086 120.500 0.194 0.000 2.538 69 R HA 0.523 4.862 4.340 -0.002 0.000 0.292 69 R C -1.140 175.256 176.300 0.160 0.000 1.008 69 R CA -0.678 55.450 56.100 0.047 0.000 0.896 69 R CB 2.020 32.176 30.300 -0.239 0.000 1.187 69 R HN 0.641 nan 8.270 nan 0.000 0.440 70 I N 3.594 124.258 120.570 0.156 0.000 2.354 70 I HA 0.233 4.402 4.170 -0.002 0.000 0.286 70 I C -0.325 175.944 176.117 0.252 0.000 1.007 70 I CA -0.753 60.687 61.300 0.234 0.000 1.167 70 I CB 0.903 39.029 38.000 0.211 0.000 1.320 70 I HN 0.427 nan 8.210 nan 0.000 0.458 71 F N 6.428 126.445 119.950 0.112 0.000 2.484 71 F HA 0.175 4.701 4.527 -0.002 0.000 0.360 71 F C 0.436 176.249 175.800 0.021 0.000 1.101 71 F CA -0.208 57.814 58.000 0.037 0.000 1.251 71 F CB 0.523 39.518 39.000 -0.009 0.000 1.132 71 F HN 0.398 nan 8.300 nan 0.000 0.570 72 D N 8.222 128.164 120.400 -0.763 0.000 2.412 72 D HA 0.265 4.904 4.640 -0.002 0.000 0.224 72 D C -2.209 173.431 176.300 -1.100 0.000 1.093 72 D CA -2.450 51.179 54.000 -0.619 0.000 0.850 72 D CB 1.402 42.031 40.800 -0.285 0.000 1.046 72 D HN 0.274 nan 8.370 nan 0.000 0.507 73 P HA 0.099 nan 4.420 nan 0.000 0.253 73 P C 0.717 177.882 177.300 -0.225 0.000 1.459 73 P CA -0.103 62.736 63.100 -0.435 0.000 0.908 73 P CB 0.284 31.868 31.700 -0.192 0.000 1.470 74 S N 1.383 116.953 115.700 -0.216 0.000 2.419 74 S HA -0.131 4.338 4.470 -0.002 0.000 0.235 74 S C 1.288 175.845 174.600 -0.072 0.000 1.019 74 S CA 1.803 59.938 58.200 -0.109 0.000 0.982 74 S CB -0.505 62.644 63.200 -0.085 0.000 0.789 74 S HN 0.455 nan 8.310 nan 0.000 0.490 75 D N -0.036 120.327 120.400 -0.062 0.000 2.501 75 D HA 0.126 4.765 4.640 -0.002 0.000 0.224 75 D C 0.091 176.368 176.300 -0.038 0.000 1.202 75 D CA -0.447 53.550 54.000 -0.005 0.000 0.829 75 D CB -0.553 40.286 40.800 0.066 0.000 1.023 75 D HN 0.205 nan 8.370 nan 0.000 0.499 76 L N 2.986 124.176 121.223 -0.055 0.000 2.477 76 L HA 0.260 4.599 4.340 -0.002 0.000 0.272 76 L C -2.214 174.563 176.870 -0.156 0.000 1.157 76 L CA -0.887 53.901 54.840 -0.086 0.000 0.889 76 L CB 0.238 42.330 42.059 0.055 0.000 1.158 76 L HN -0.102 nan 8.230 nan 0.000 0.473 77 P HA 0.178 nan 4.420 nan 0.000 0.279 77 P C -0.626 176.702 177.300 0.048 0.000 1.252 77 P CA -0.631 62.359 63.100 -0.183 0.000 0.811 77 P CB 0.878 32.385 31.700 -0.321 0.000 1.035 78 L N 2.311 123.546 121.223 0.020 0.000 2.439 78 L HA 0.187 4.526 4.340 -0.002 0.000 0.269 78 L C -1.861 175.034 176.870 0.042 0.000 1.179 78 L CA -1.776 53.076 54.840 0.018 0.000 0.828 78 L CB -0.344 41.698 42.059 -0.028 0.000 1.106 78 L HN 0.241 nan 8.230 nan 0.000 0.467 79 P HA -0.084 nan 4.420 nan 0.000 0.260 79 P C -0.374 176.914 177.300 -0.020 0.000 1.172 79 P CA 0.570 63.595 63.100 -0.124 0.000 0.760 79 P CB 0.224 31.758 31.700 -0.277 0.000 0.773 80 D N 0.964 121.386 120.400 0.036 0.000 2.978 80 D HA -0.232 4.407 4.640 -0.002 0.000 0.205 80 D C 1.108 177.418 176.300 0.018 0.000 1.093 80 D CA 1.101 55.115 54.000 0.023 0.000 1.006 80 D CB -1.149 39.651 40.800 0.000 0.000 1.116 80 D HN 0.550 nan 8.370 nan 0.000 0.419 81 Q N 0.595 120.405 119.800 0.018 0.000 2.079 81 Q HA -0.076 4.262 4.340 -0.002 0.000 0.200 81 Q C 1.099 177.109 176.000 0.017 0.000 0.974 81 Q CA 1.583 57.391 55.803 0.007 0.000 0.840 81 Q CB 0.390 29.124 28.738 -0.007 0.000 0.898 81 Q HN 0.404 nan 8.270 nan 0.000 0.430 82 V N 0.316 120.247 119.914 0.029 0.000 2.435 82 V HA 0.293 4.412 4.120 -0.002 0.000 0.290 82 V C -0.563 175.562 176.094 0.052 0.000 1.030 82 V CA -1.217 61.114 62.300 0.052 0.000 0.881 82 V CB 1.193 33.076 31.823 0.100 0.000 0.983 82 V HN 0.394 nan 8.190 nan 0.000 0.445 83 Q N 4.326 124.151 119.800 0.043 0.000 2.485 83 Q HA 0.212 4.551 4.340 -0.002 0.000 0.348 83 Q C 0.809 176.835 176.000 0.043 0.000 1.097 83 Q CA 0.682 56.506 55.803 0.036 0.000 1.079 83 Q CB -0.203 28.552 28.738 0.029 0.000 1.108 83 Q HN 2.104 nan 8.270 nan 0.000 0.400 84 S N 2.038 117.762 115.700 0.039 0.000 3.762 84 S HA -0.294 4.175 4.470 -0.002 0.000 0.627 84 S C -0.086 174.549 174.600 0.059 0.000 2.389 84 S CA 1.136 59.361 58.200 0.042 0.000 3.978 84 S CB -1.205 62.016 63.200 0.034 0.000 0.234 84 S HN 0.926 nan 8.310 nan 0.000 0.960 85 D N 0.611 121.043 120.400 0.054 0.000 2.760 85 D HA 0.412 5.051 4.640 -0.002 0.000 0.314 85 D C -0.219 176.105 176.300 0.040 0.000 1.464 85 D CA 0.006 54.041 54.000 0.058 0.000 0.797 85 D CB 0.486 41.321 40.800 0.059 0.000 1.149 85 D HN 0.494 nan 8.370 nan 0.000 0.455 86 D N -0.327 120.100 120.400 0.045 0.000 2.479 86 D HA -0.017 4.622 4.640 -0.002 0.000 0.218 86 D C 0.278 176.597 176.300 0.032 0.000 1.177 86 D CA -0.282 53.735 54.000 0.029 0.000 0.830 86 D CB 0.073 40.883 40.800 0.016 0.000 1.014 86 D HN 0.197 nan 8.370 nan 0.000 0.503 87 H N 0.582 119.629 119.070 -0.039 0.000 2.928 87 H HA 0.055 4.610 4.556 -0.002 0.000 0.338 87 H C -1.280 174.023 175.328 -0.042 0.000 1.047 87 H CA -0.779 55.245 56.048 -0.041 0.000 1.435 87 H CB 1.247 30.973 29.762 -0.060 0.000 1.428 87 H HN -0.071 nan 8.280 nan 0.000 0.590 88 P HA -0.277 nan 4.420 nan 0.000 0.217 88 P C 0.942 178.285 177.300 0.071 0.000 1.151 88 P CA 2.105 65.144 63.100 -0.102 0.000 0.849 88 P CB -0.042 31.552 31.700 -0.177 0.000 0.787 89 A N -0.381 122.616 122.820 0.296 0.000 1.930 89 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 89 A C 2.452 180.124 177.584 0.146 0.000 1.175 89 A CA 1.738 53.971 52.037 0.327 0.000 0.627 89 A CB -1.543 17.674 19.000 0.362 0.000 0.815 89 A HN 0.083 nan 8.150 nan 0.000 0.443 90 V N 0.229 120.154 119.914 0.018 0.000 2.358 90 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 90 V C 2.521 178.558 176.094 -0.096 0.000 1.047 90 V CA 2.337 64.529 62.300 -0.181 0.000 1.035 90 V CB -0.664 30.978 31.823 -0.301 0.000 0.658 90 V HN 0.657 nan 8.190 nan 0.000 0.452 91 K N 0.953 121.337 120.400 -0.028 0.000 2.044 91 K HA -0.264 4.055 4.320 -0.002 0.000 0.210 91 K C 2.130 178.716 176.600 -0.023 0.000 1.049 91 K CA 2.312 58.589 56.287 -0.016 0.000 0.927 91 K CB -0.363 32.135 32.500 -0.003 0.000 0.713 91 K HN 0.564 nan 8.250 nan 0.000 0.443 92 E N -0.422 119.776 120.200 -0.002 0.000 2.047 92 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 92 E C 1.952 178.482 176.600 -0.116 0.000 0.987 92 E CA 1.135 57.543 56.400 0.013 0.000 0.799 92 E CB -0.200 29.586 29.700 0.143 0.000 0.752 92 E HN 0.284 nan 8.360 nan 0.000 0.449 93 L N 1.200 122.208 121.223 -0.358 0.000 2.042 93 L HA -0.142 4.196 4.340 -0.002 0.000 0.210 93 L C 2.296 178.997 176.870 -0.282 0.000 1.076 93 L CA 1.759 56.181 54.840 -0.698 0.000 0.749 93 L CB -0.331 41.150 42.059 -0.964 0.000 0.893 93 L HN -0.010 nan 8.230 nan 0.000 0.432 94 R N -0.658 119.748 120.500 -0.158 0.000 2.081 94 R HA -0.058 4.281 4.340 -0.002 0.000 0.235 94 R C 2.311 178.612 176.300 0.002 0.000 1.131 94 R CA 1.414 57.484 56.100 -0.051 0.000 0.960 94 R CB -0.622 29.664 30.300 -0.022 0.000 0.856 94 R HN 0.554 nan 8.270 nan 0.000 0.436 95 A N 0.619 123.439 122.820 0.000 0.000 1.898 95 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 95 A C 2.106 179.747 177.584 0.096 0.000 1.181 95 A CA 1.117 53.182 52.037 0.047 0.000 0.620 95 A CB -0.544 18.474 19.000 0.029 0.000 0.819 95 A HN 0.214 nan 8.150 nan 0.000 0.442 96 L N -0.757 120.496 121.223 0.050 0.000 2.083 96 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 96 L C 2.924 179.951 176.870 0.262 0.000 1.083 96 L CA 1.503 56.414 54.840 0.118 0.000 0.752 96 L CB -0.409 41.662 42.059 0.021 0.000 0.899 96 L HN 0.489 nan 8.230 nan 0.000 0.433 97 S N -0.398 115.391 115.700 0.148 0.000 2.356 97 S HA -0.264 4.205 4.470 -0.002 0.000 0.223 97 S C 1.971 176.680 174.600 0.181 0.000 1.032 97 S CA 1.736 60.039 58.200 0.172 0.000 1.005 97 S CB -0.128 63.139 63.200 0.112 0.000 0.867 97 S HN 0.467 nan 8.310 nan 0.000 0.449 98 E N -0.897 119.398 120.200 0.158 0.000 2.085 98 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 98 E C 1.829 178.531 176.600 0.170 0.000 0.994 98 E CA 1.466 57.949 56.400 0.138 0.000 0.801 98 E CB -0.382 29.387 29.700 0.115 0.000 0.743 98 E HN 0.794 nan 8.360 nan 0.000 0.453 99 W N 2.271 123.595 121.300 0.039 0.000 2.363 99 W HA -0.124 4.535 4.660 -0.002 0.000 0.296 99 W C 1.030 177.578 176.519 0.049 0.000 1.212 99 W CA 1.487 58.857 57.345 0.042 0.000 1.260 99 W CB -0.325 29.162 29.460 0.045 0.000 1.131 99 W HN -0.022 nan 8.180 nan 0.000 0.530 100 S N 0.778 116.544 115.700 0.110 0.000 2.573 100 S HA 0.023 4.492 4.470 -0.002 0.000 0.277 100 S C 0.569 175.047 174.600 -0.203 0.000 1.346 100 S CA 0.286 58.390 58.200 -0.160 0.000 1.034 100 S CB 1.406 64.709 63.200 0.171 0.000 0.879 100 S HN 0.474 nan 8.310 nan 0.000 0.528 101 E N 1.281 121.332 120.200 -0.249 0.000 2.413 101 E HA 0.297 4.645 4.350 -0.002 0.000 0.203 101 E C 0.767 177.331 176.600 -0.060 0.000 0.957 101 E CA 0.205 56.515 56.400 -0.149 0.000 0.950 101 E CB 0.714 30.301 29.700 -0.188 0.000 0.957 101 E HN 0.840 nan 8.360 nan 0.000 0.497 102 G N 0.199 108.975 108.800 -0.040 0.000 2.692 102 G HA2 0.534 4.493 3.960 -0.002 0.000 0.291 102 G HA3 0.534 4.493 3.960 -0.002 0.000 0.291 102 G C -1.500 173.427 174.900 0.046 0.000 1.423 102 G CA -0.574 44.530 45.100 0.006 0.000 0.843 102 G HN -0.096 nan 8.290 nan 0.000 0.486 103 Q N -1.001 118.807 119.800 0.014 0.000 2.456 103 Q HA 0.657 4.996 4.340 -0.002 0.000 0.284 103 Q C -1.477 174.508 176.000 -0.026 0.000 1.061 103 Q CA -1.002 54.830 55.803 0.049 0.000 0.799 103 Q CB 3.334 32.108 28.738 0.061 0.000 1.445 103 Q HN 0.372 nan 8.270 nan 0.000 0.411 104 V N 1.015 120.996 119.914 0.112 0.000 2.531 104 V HA 0.484 4.603 4.120 -0.002 0.000 0.301 104 V C -1.409 174.905 176.094 0.367 0.000 1.034 104 V CA -0.702 61.678 62.300 0.135 0.000 0.865 104 V CB 1.368 33.301 31.823 0.182 0.000 0.995 104 V HN 0.625 nan 8.190 nan 0.000 0.424 105 W N 3.427 124.797 121.300 0.116 0.000 2.600 105 W HA 0.628 5.287 4.660 -0.002 0.000 0.325 105 W C -0.301 176.286 176.519 0.113 0.000 1.034 105 W CA -1.380 56.031 57.345 0.110 0.000 1.226 105 W CB 1.586 31.098 29.460 0.086 0.000 1.379 105 W HN 0.612 nan 8.180 nan 0.000 0.466 106 C N 3.761 123.266 119.300 0.341 0.000 2.346 106 C HA 0.762 5.221 4.460 -0.002 0.000 0.326 106 C C -0.156 174.953 174.990 0.198 0.000 1.224 106 C CA -0.104 59.062 59.018 0.247 0.000 1.408 106 C CB 0.293 28.171 27.740 0.230 0.000 2.089 106 C HN 0.562 nan 8.230 nan 0.000 0.456 107 S N 7.054 122.849 115.700 0.158 0.000 2.513 107 S HA 0.857 5.326 4.470 -0.002 0.000 0.299 107 S C -2.657 171.996 174.600 0.088 0.000 1.087 107 S CA -0.985 57.279 58.200 0.108 0.000 1.012 107 S CB 1.958 65.207 63.200 0.082 0.000 1.044 107 S HN 0.762 nan 8.310 nan 0.000 0.485 108 P HA 0.408 nan 4.420 nan 0.000 0.306 108 P C -1.086 176.233 177.300 0.032 0.000 1.309 108 P CA -0.537 62.596 63.100 0.056 0.000 0.759 108 P CB 0.572 32.304 31.700 0.054 0.000 1.314 109 E N -0.630 119.582 120.200 0.021 0.000 2.183 109 E HA 0.507 4.856 4.350 -0.002 0.000 0.271 109 E C -0.476 176.108 176.600 -0.027 0.000 0.919 109 E CA -0.681 55.723 56.400 0.006 0.000 0.781 109 E CB 1.593 31.303 29.700 0.016 0.000 1.140 109 E HN 0.175 nan 8.360 nan 0.000 0.402 110 R N 1.277 121.740 120.500 -0.062 0.000 2.476 110 R HA 0.226 4.564 4.340 -0.002 0.000 0.305 110 R C -0.987 175.229 176.300 -0.140 0.000 0.965 110 R CA -0.387 55.600 56.100 -0.188 0.000 0.867 110 R CB -0.050 30.099 30.300 -0.251 0.000 1.176 110 R HN 0.788 nan 8.270 nan 0.000 0.447 111 H N 2.887 121.960 119.070 0.005 0.000 2.820 111 H HA -0.209 4.346 4.556 -0.002 0.000 0.295 111 H C 0.855 176.187 175.328 0.008 0.000 1.187 111 H CA 0.857 56.907 56.048 0.004 0.000 1.144 111 H CB -1.046 28.716 29.762 -0.001 0.000 1.354 111 H HN 1.098 nan 8.280 nan 0.000 0.395 112 G N -0.449 108.406 108.800 0.093 0.000 2.148 112 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.254 112 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.254 112 G C -0.005 174.926 174.900 0.053 0.000 0.981 112 G CA 0.689 45.827 45.100 0.063 0.000 0.670 112 G HN 0.630 nan 8.290 nan 0.000 0.528 113 Q N -1.155 118.673 119.800 0.047 0.000 2.501 113 Q HA 0.621 4.960 4.340 -0.002 0.000 0.288 113 Q C 0.462 176.475 176.000 0.021 0.000 1.051 113 Q CA -1.255 54.571 55.803 0.039 0.000 0.788 113 Q CB 1.830 30.593 28.738 0.041 0.000 1.469 113 Q HN 0.260 nan 8.270 nan 0.000 0.416 114 I N 1.865 122.448 120.570 0.023 0.000 3.055 114 I HA -0.120 4.049 4.170 -0.002 0.000 0.308 114 I C 0.926 177.036 176.117 -0.012 0.000 1.224 114 I CA 0.779 62.086 61.300 0.011 0.000 1.443 114 I CB 0.158 38.165 38.000 0.012 0.000 1.318 114 I HN 0.700 nan 8.210 nan 0.000 0.577 115 T N 1.260 115.800 114.554 -0.022 0.000 2.868 115 T HA 0.116 4.465 4.350 -0.002 0.000 0.292 115 T C 1.213 175.881 174.700 -0.054 0.000 1.028 115 T CA -0.287 61.788 62.100 -0.042 0.000 1.059 115 T CB 1.415 70.259 68.868 -0.040 0.000 0.991 115 T HN 0.741 nan 8.240 nan 0.000 0.531 116 S N 1.018 116.685 115.700 -0.056 0.000 2.399 116 S HA -0.123 4.346 4.470 -0.002 0.000 0.231 116 S C 1.941 176.498 174.600 -0.072 0.000 1.022 116 S CA 1.010 59.173 58.200 -0.063 0.000 0.983 116 S CB -1.016 62.152 63.200 -0.052 0.000 0.803 116 S HN 0.563 nan 8.310 nan 0.000 0.480 117 V N 1.725 121.599 119.914 -0.067 0.000 2.295 117 V HA -0.169 3.950 4.120 -0.002 0.000 0.246 117 V C 2.609 178.644 176.094 -0.098 0.000 1.049 117 V CA 2.276 64.532 62.300 -0.074 0.000 1.024 117 V CB -0.802 30.981 31.823 -0.068 0.000 0.648 117 V HN 0.514 nan 8.190 nan 0.000 0.447 118 M N 0.300 119.841 119.600 -0.097 0.000 2.067 118 M HA -0.143 4.336 4.480 -0.002 0.000 0.260 118 M C 2.059 178.248 176.300 -0.185 0.000 1.069 118 M CA 2.009 57.229 55.300 -0.133 0.000 1.117 118 M CB -0.501 32.050 32.600 -0.083 0.000 1.334 118 M HN 0.121 nan 8.290 nan 0.000 0.407 119 K N 0.232 120.543 120.400 -0.149 0.000 2.097 119 K HA 0.060 4.379 4.320 -0.002 0.000 0.206 119 K C 1.789 178.276 176.600 -0.188 0.000 1.049 119 K CA 1.647 57.832 56.287 -0.171 0.000 0.933 119 K CB -0.774 31.647 32.500 -0.132 0.000 0.717 119 K HN 0.421 nan 8.250 nan 0.000 0.442 120 A N 0.548 123.279 122.820 -0.150 0.000 1.908 120 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 120 A C 2.106 179.629 177.584 -0.101 0.000 1.181 120 A CA 1.832 53.786 52.037 -0.139 0.000 0.627 120 A CB -0.559 18.407 19.000 -0.056 0.000 0.818 120 A HN 0.512 nan 8.150 nan 0.000 0.445 121 Q N -0.616 119.126 119.800 -0.098 0.000 2.046 121 Q HA -0.087 4.252 4.340 -0.002 0.000 0.200 121 Q C 2.062 177.945 176.000 -0.195 0.000 0.975 121 Q CA 1.582 57.325 55.803 -0.100 0.000 0.836 121 Q CB -0.317 28.330 28.738 -0.151 0.000 0.896 121 Q HN 0.751 nan 8.270 nan 0.000 0.428 122 I N 0.980 121.354 120.570 -0.326 0.000 2.226 122 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 122 I C 1.522 177.512 176.117 -0.211 0.000 1.100 122 I CA 0.948 62.023 61.300 -0.375 0.000 1.374 122 I CB -0.256 37.421 38.000 -0.538 0.000 1.057 122 I HN 0.116 nan 8.210 nan 0.000 0.413 123 D N -0.003 120.260 120.400 -0.229 0.000 2.182 123 D HA -0.189 4.450 4.640 -0.002 0.000 0.201 123 D C 2.021 178.191 176.300 -0.217 0.000 0.986 123 D CA 1.265 55.119 54.000 -0.244 0.000 0.847 123 D CB -0.303 40.301 40.800 -0.327 0.000 0.942 123 D HN 0.384 nan 8.370 nan 0.000 0.467 124 H N -0.528 118.479 119.070 -0.105 0.000 2.555 124 H HA 0.142 4.697 4.556 -0.002 0.000 0.269 124 H C 0.336 175.625 175.328 -0.066 0.000 0.988 124 H CA 0.167 56.165 56.048 -0.082 0.000 1.178 124 H CB 0.135 29.839 29.762 -0.097 0.000 1.373 124 H HN 0.145 nan 8.280 nan 0.000 0.588 125 L N 3.825 125.068 121.223 0.034 0.000 2.260 125 L HA 0.254 4.593 4.340 -0.002 0.000 0.289 125 L C -2.079 174.832 176.870 0.069 0.000 1.057 125 L CA -1.814 53.055 54.840 0.048 0.000 0.811 125 L CB 1.240 43.333 42.059 0.057 0.000 1.184 125 L HN -0.060 nan 8.230 nan 0.000 0.429 126 P HA 0.271 nan 4.420 nan 0.000 0.285 126 P C 0.524 177.885 177.300 0.102 0.000 1.269 126 P CA -0.708 62.443 63.100 0.086 0.000 0.844 126 P CB 1.861 33.603 31.700 0.070 0.000 1.094 127 L N -0.939 120.351 121.223 0.112 0.000 2.109 127 L HA 0.064 4.402 4.340 -0.002 0.000 0.207 127 L C 1.410 178.323 176.870 0.071 0.000 1.086 127 L CA 1.510 56.409 54.840 0.100 0.000 0.760 127 L CB -0.122 41.994 42.059 0.095 0.000 0.910 127 L HN 0.492 nan 8.230 nan 0.000 0.437 128 E N -0.077 120.161 120.200 0.064 0.000 2.352 128 E HA 0.403 4.752 4.350 -0.002 0.000 0.280 128 E C -1.598 175.032 176.600 0.049 0.000 0.930 128 E CA -0.456 55.975 56.400 0.052 0.000 0.765 128 E CB 2.455 32.180 29.700 0.042 0.000 1.219 128 E HN -0.031 nan 8.360 nan 0.000 0.434 129 M N 3.321 122.948 119.600 0.045 0.000 2.331 129 M HA 0.406 4.885 4.480 -0.002 0.000 0.228 129 M C -1.009 175.312 176.300 0.036 0.000 0.986 129 M CA 0.408 55.733 55.300 0.040 0.000 0.972 129 M CB 1.115 33.740 32.600 0.043 0.000 2.359 129 M HN 0.744 nan 8.290 nan 0.000 0.459 130 A N 3.019 125.858 122.820 0.032 0.000 2.739 130 A HA 0.082 4.401 4.320 -0.002 0.000 0.296 130 A C 1.194 178.796 177.584 0.030 0.000 1.488 130 A CA 1.489 53.543 52.037 0.029 0.000 0.746 130 A CB -2.507 16.509 19.000 0.027 0.000 1.047 130 A HN 2.506 nan 8.150 nan 0.000 0.477 131 G N -2.449 106.370 108.800 0.032 0.000 2.148 131 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.254 131 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.254 131 G C -0.052 174.869 174.900 0.035 0.000 0.981 131 G CA 0.515 45.634 45.100 0.033 0.000 0.670 131 G HN 1.463 nan 8.290 nan 0.000 0.528 132 I N 0.047 120.639 120.570 0.038 0.000 2.433 132 I HA 0.484 4.653 4.170 -0.002 0.000 0.292 132 I C 0.475 176.620 176.117 0.048 0.000 1.001 132 I CA -0.938 60.387 61.300 0.042 0.000 1.119 132 I CB 1.712 39.738 38.000 0.044 0.000 1.289 132 I HN 0.061 nan 8.210 nan 0.000 0.438 133 R N 6.851 127.382 120.500 0.051 0.000 2.402 133 R HA 0.283 4.622 4.340 -0.002 0.000 0.290 133 R C -1.841 174.500 176.300 0.068 0.000 1.321 133 R CA -1.279 54.857 56.100 0.059 0.000 1.283 133 R CB 1.214 31.546 30.300 0.054 0.000 1.111 133 R HN 0.375 nan 8.270 nan 0.000 0.578 134 P HA -0.113 nan 4.420 nan 0.000 0.234 134 P C 0.853 178.217 177.300 0.106 0.000 1.167 134 P CA 1.171 64.323 63.100 0.087 0.000 0.763 134 P CB 0.464 32.214 31.700 0.083 0.000 0.835 135 T N -5.797 108.825 114.554 0.113 0.000 2.964 135 T HA 0.119 4.468 4.350 -0.002 0.000 0.249 135 T C 0.881 175.645 174.700 0.107 0.000 1.000 135 T CA -0.162 62.018 62.100 0.133 0.000 0.992 135 T CB -0.500 68.478 68.868 0.182 0.000 1.087 135 T HN 0.044 nan 8.240 nan 0.000 0.489 136 Q N 1.278 121.133 119.800 0.092 0.000 2.330 136 Q HA 0.430 4.769 4.340 -0.002 0.000 0.279 136 Q C 1.119 177.193 176.000 0.123 0.000 1.024 136 Q CA 0.781 56.635 55.803 0.086 0.000 0.900 136 Q CB 0.429 29.208 28.738 0.067 0.000 1.221 136 Q HN 0.680 nan 8.270 nan 0.000 0.396 137 G N 2.374 111.296 108.800 0.203 0.000 2.153 137 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.252 137 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.252 137 G C -0.032 174.996 174.900 0.215 0.000 0.994 137 G CA 0.186 45.469 45.100 0.304 0.000 0.698 137 G HN 0.526 nan 8.290 nan 0.000 0.521 138 R N 0.062 120.676 120.500 0.191 0.000 2.720 138 R HA 0.663 5.002 4.340 -0.002 0.000 0.272 138 R C 0.843 177.224 176.300 0.135 0.000 0.991 138 R CA -0.033 56.133 56.100 0.111 0.000 1.010 138 R CB 1.000 31.341 30.300 0.067 0.000 1.141 138 R HN 0.302 nan 8.270 nan 0.000 0.494 139 T N -0.691 113.904 114.554 0.070 0.000 2.874 139 T HA 0.571 4.919 4.350 -0.002 0.000 0.281 139 T C -0.439 174.227 174.700 -0.056 0.000 0.994 139 T CA -0.764 61.364 62.100 0.046 0.000 1.015 139 T CB 1.019 69.916 68.868 0.047 0.000 1.028 139 T HN 0.285 nan 8.240 nan 0.000 0.523 140 L N 0.285 121.436 121.223 -0.120 0.000 2.482 140 L HA 0.763 5.102 4.340 -0.002 0.000 0.263 140 L C -1.246 175.512 176.870 -0.186 0.000 0.957 140 L CA -0.758 53.922 54.840 -0.266 0.000 0.836 140 L CB 1.711 43.473 42.059 -0.495 0.000 1.324 140 L HN 1.120 nan 8.230 nan 0.000 0.406 141 A N 4.108 126.836 122.820 -0.154 0.000 2.331 141 A HA 0.802 5.121 4.320 -0.002 0.000 0.320 141 A C -0.943 176.618 177.584 -0.038 0.000 1.138 141 A CA -0.202 51.802 52.037 -0.055 0.000 0.790 141 A CB 1.513 20.527 19.000 0.023 0.000 1.206 141 A HN 1.361 nan 8.150 nan 0.000 0.470 142 V N 0.443 120.367 119.914 0.017 0.000 2.581 142 V HA 0.910 5.029 4.120 -0.002 0.000 0.303 142 V C -0.342 175.833 176.094 0.136 0.000 1.041 142 V CA -0.741 61.617 62.300 0.096 0.000 0.907 142 V CB 1.125 33.013 31.823 0.108 0.000 0.994 142 V HN 0.894 nan 8.190 nan 0.000 0.442 143 M N 4.165 123.867 119.600 0.170 0.000 2.531 143 M HA 0.644 5.123 4.480 -0.002 0.000 0.286 143 M C -0.977 175.414 176.300 0.152 0.000 1.232 143 M CA -0.492 54.903 55.300 0.158 0.000 0.877 143 M CB 2.776 35.471 32.600 0.158 0.000 1.726 143 M HN 0.989 nan 8.290 nan 0.000 0.463 144 Q N 0.816 120.684 119.800 0.114 0.000 2.565 144 Q HA 0.888 5.227 4.340 -0.002 0.000 0.294 144 Q C -1.661 174.369 176.000 0.050 0.000 1.005 144 Q CA -1.034 54.819 55.803 0.084 0.000 0.771 144 Q CB 2.724 31.497 28.738 0.059 0.000 1.486 144 Q HN 0.674 nan 8.270 nan 0.000 0.422 145 V N -1.614 118.328 119.914 0.048 0.000 3.040 145 V HA 0.981 5.100 4.120 -0.002 0.000 0.312 145 V C -0.809 175.295 176.094 0.017 0.000 1.115 145 V CA 0.029 62.348 62.300 0.032 0.000 0.998 145 V CB 1.661 33.548 31.823 0.107 0.000 1.042 145 V HN 1.205 nan 8.190 nan 0.000 0.433 146 S N 0.418 116.114 115.700 -0.007 0.000 2.565 146 S HA 0.680 5.149 4.470 -0.002 0.000 0.269 146 S C 0.494 175.119 174.600 0.042 0.000 1.153 146 S CA -0.087 58.123 58.200 0.016 0.000 0.835 146 S CB 1.119 64.308 63.200 -0.017 0.000 1.122 146 S HN 1.862 nan 8.310 nan 0.000 0.462 147 G N -0.173 108.680 108.800 0.089 0.000 2.712 147 G HA2 0.479 4.438 3.960 -0.002 0.000 0.212 147 G HA3 0.479 4.438 3.960 -0.002 0.000 0.212 147 G C 0.564 175.575 174.900 0.185 0.000 1.142 147 G CA 0.374 45.576 45.100 0.171 0.000 0.789 147 G HN 1.143 nan 8.290 nan 0.000 0.535 148 G N -0.420 108.432 108.800 0.086 0.000 3.212 148 G HA2 0.432 4.391 3.960 -0.002 0.000 0.188 148 G HA3 0.432 4.391 3.960 -0.002 0.000 0.188 148 G C -0.231 174.683 174.900 0.023 0.000 1.254 148 G CA 0.077 45.220 45.100 0.071 0.000 0.957 148 G HN 0.167 nan 8.290 nan 0.000 0.596 149 S N -0.535 115.178 115.700 0.022 0.000 2.558 149 S HA 0.065 4.534 4.470 -0.002 0.000 0.288 149 S C 0.595 175.179 174.600 -0.027 0.000 1.318 149 S CA -0.150 58.056 58.200 0.011 0.000 1.056 149 S CB 0.272 63.489 63.200 0.027 0.000 0.853 149 S HN 0.500 nan 8.310 nan 0.000 0.505 150 Q N 2.332 122.109 119.800 -0.038 0.000 2.308 150 Q HA 0.062 4.401 4.340 -0.002 0.000 0.313 150 Q C -0.369 175.496 176.000 -0.224 0.000 1.075 150 Q CA 0.426 56.144 55.803 -0.141 0.000 0.995 150 Q CB 0.302 28.992 28.738 -0.081 0.000 1.107 150 Q HN 0.591 nan 8.270 nan 0.000 0.380 151 S N 2.920 118.403 115.700 -0.362 0.000 2.566 151 S HA 0.598 5.067 4.470 -0.002 0.000 0.298 151 S C -0.674 173.596 174.600 -0.550 0.000 1.083 151 S CA -0.694 57.337 58.200 -0.281 0.000 0.978 151 S CB 0.729 63.866 63.200 -0.106 0.000 1.073 151 S HN 0.621 nan 8.310 nan 0.000 0.491 152 F N 1.721 121.703 119.950 0.054 0.000 2.746 152 F HA 0.400 4.926 4.527 -0.002 0.000 0.320 152 F C 1.972 177.804 175.800 0.053 0.000 1.097 152 F CA -0.474 57.559 58.000 0.055 0.000 1.195 152 F CB 0.118 39.148 39.000 0.051 0.000 1.056 152 F HN 0.606 nan 8.300 nan 0.000 0.562 153 N N 1.195 119.990 118.700 0.160 0.000 2.223 153 N HA -0.186 4.553 4.740 -0.002 0.000 0.185 153 N C 1.999 177.572 175.510 0.105 0.000 1.016 153 N CA 1.271 54.392 53.050 0.119 0.000 0.863 153 N CB 0.215 38.751 38.487 0.083 0.000 0.983 153 N HN 0.348 nan 8.380 nan 0.000 0.429 154 A N 0.916 123.792 122.820 0.094 0.000 1.855 154 A HA -0.053 4.266 4.320 -0.002 0.000 0.213 154 A C 2.414 180.076 177.584 0.130 0.000 1.195 154 A CA 1.530 53.623 52.037 0.094 0.000 0.610 154 A CB -0.958 18.086 19.000 0.074 0.000 0.837 154 A HN 0.242 nan 8.150 nan 0.000 0.444 155 V N -0.836 119.172 119.914 0.157 0.000 2.392 155 V HA -0.274 3.845 4.120 -0.002 0.000 0.249 155 V C 1.906 178.101 176.094 0.168 0.000 1.059 155 V CA 2.380 64.791 62.300 0.185 0.000 1.051 155 V CB -1.340 30.625 31.823 0.236 0.000 0.658 155 V HN 0.437 nan 8.190 nan 0.000 0.455 156 N N 0.943 119.742 118.700 0.166 0.000 2.120 156 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 156 N C 1.933 177.509 175.510 0.110 0.000 1.024 156 N CA 2.206 55.330 53.050 0.124 0.000 0.852 156 N CB -0.887 37.670 38.487 0.116 0.000 1.003 156 N HN 0.622 nan 8.380 nan 0.000 0.424 157 T N 1.782 116.402 114.554 0.110 0.000 2.777 157 T HA 0.029 4.378 4.350 -0.002 0.000 0.266 157 T C 2.129 176.911 174.700 0.136 0.000 1.040 157 T CA 0.554 62.713 62.100 0.098 0.000 1.141 157 T CB -0.239 68.672 68.868 0.072 0.000 0.868 157 T HN 0.127 nan 8.240 nan 0.000 0.444 158 L N 0.533 121.863 121.223 0.177 0.000 2.042 158 L HA -0.114 4.225 4.340 -0.002 0.000 0.210 158 L C 2.870 179.896 176.870 0.259 0.000 1.076 158 L CA 1.426 56.442 54.840 0.293 0.000 0.749 158 L CB -0.486 41.772 42.059 0.331 0.000 0.893 158 L HN 0.171 nan 8.230 nan 0.000 0.432 159 R N 0.498 121.090 120.500 0.153 0.000 2.081 159 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 159 R C 2.325 178.682 176.300 0.095 0.000 1.131 159 R CA 1.371 57.521 56.100 0.084 0.000 0.960 159 R CB -0.187 30.147 30.300 0.056 0.000 0.856 159 R HN 0.307 nan 8.270 nan 0.000 0.436 160 L N 0.488 121.781 121.223 0.117 0.000 2.093 160 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 160 L C 2.399 179.387 176.870 0.197 0.000 1.085 160 L CA 1.029 55.949 54.840 0.132 0.000 0.755 160 L CB -0.375 41.752 42.059 0.114 0.000 0.904 160 L HN 0.287 nan 8.230 nan 0.000 0.435 161 L N -0.443 120.912 121.223 0.219 0.000 2.056 161 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 161 L C 2.688 179.792 176.870 0.389 0.000 1.078 161 L CA 1.362 56.370 54.840 0.280 0.000 0.749 161 L CB -1.057 41.156 42.059 0.257 0.000 0.901 161 L HN 0.295 nan 8.230 nan 0.000 0.433 162 G N -0.548 108.451 108.800 0.332 0.000 2.422 162 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 162 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 162 G C 1.773 176.712 174.900 0.065 0.000 1.146 162 G CA 0.448 45.605 45.100 0.095 0.000 0.769 162 G HN 0.207 nan 8.290 nan 0.000 0.547 163 R N -0.656 119.890 120.500 0.076 0.000 2.075 163 R HA -0.093 4.246 4.340 -0.002 0.000 0.232 163 R C 2.214 178.556 176.300 0.070 0.000 1.126 163 R CA 1.234 57.343 56.100 0.015 0.000 0.963 163 R CB -0.538 29.774 30.300 0.020 0.000 0.858 163 R HN 0.532 nan 8.270 nan 0.000 0.435 164 W N 0.853 122.156 121.300 0.006 0.000 2.342 164 W HA -0.182 4.477 4.660 -0.001 0.000 0.297 164 W C 1.099 177.632 176.519 0.023 0.000 1.213 164 W CA 0.937 58.291 57.345 0.015 0.000 1.251 164 W CB -0.025 29.456 29.460 0.036 0.000 1.136 164 W HN 0.092 nan 8.180 nan 0.000 0.526 165 M N 1.141 120.942 119.600 0.335 0.000 2.682 165 M HA 0.017 4.496 4.480 -0.002 0.000 0.235 165 M C 0.509 176.860 176.300 0.085 0.000 1.114 165 M CA 0.638 56.086 55.300 0.246 0.000 1.053 165 M CB -1.274 31.524 32.600 0.329 0.000 1.599 165 M HN 0.071 nan 8.290 nan 0.000 0.520 166 R N -0.647 119.843 120.500 -0.017 0.000 3.525 166 R HA -0.170 4.169 4.340 -0.002 0.000 0.276 166 R C -0.556 175.635 176.300 -0.182 0.000 1.116 166 R CA 0.528 56.548 56.100 -0.133 0.000 0.745 166 R CB -2.680 27.557 30.300 -0.105 0.000 1.185 166 R HN 0.403 nan 8.270 nan 0.000 0.454 167 M N 0.268 119.774 119.600 -0.157 0.000 2.367 167 M HA 0.354 4.833 4.480 -0.002 0.000 0.339 167 M C 0.072 176.205 176.300 -0.278 0.000 1.177 167 M CA -0.392 54.827 55.300 -0.134 0.000 1.068 167 M CB 0.707 33.240 32.600 -0.112 0.000 1.602 167 M HN -0.093 nan 8.290 nan 0.000 0.457 168 F N 1.121 121.010 119.950 -0.102 0.000 2.423 168 F HA 0.201 4.727 4.527 -0.002 0.000 0.356 168 F C 0.444 176.133 175.800 -0.186 0.000 1.170 168 F CA -0.284 57.635 58.000 -0.135 0.000 1.163 168 F CB 0.045 38.971 39.000 -0.123 0.000 1.318 168 F HN 0.404 nan 8.300 nan 0.000 0.569 169 T N 5.403 119.893 114.554 -0.106 0.000 2.729 169 T HA 0.360 4.709 4.350 -0.002 0.000 0.296 169 T C 0.528 175.134 174.700 -0.157 0.000 0.928 169 T CA -0.569 61.447 62.100 -0.139 0.000 1.045 169 T CB 0.115 68.900 68.868 -0.138 0.000 0.902 169 T HN 0.461 nan 8.240 nan 0.000 0.500 170 I N 2.661 123.129 120.570 -0.170 0.000 2.813 170 I HA 0.217 4.386 4.170 -0.002 0.000 0.287 170 I C -1.316 174.732 176.117 -0.115 0.000 1.196 170 I CA -1.718 59.451 61.300 -0.218 0.000 1.421 170 I CB 0.491 38.423 38.000 -0.114 0.000 1.365 170 I HN 0.320 nan 8.210 nan 0.000 0.591 171 P HA -0.122 nan 4.420 nan 0.000 0.217 171 P C 0.259 177.560 177.300 0.001 0.000 1.151 171 P CA 1.130 64.206 63.100 -0.041 0.000 0.828 171 P CB -0.062 31.625 31.700 -0.023 0.000 0.788 172 N N 0.240 118.959 118.700 0.033 0.000 2.508 172 N HA 0.112 4.851 4.740 -0.002 0.000 0.264 172 N C 0.113 175.661 175.510 0.064 0.000 1.216 172 N CA -0.152 52.930 53.050 0.054 0.000 0.943 172 N CB 0.333 38.862 38.487 0.071 0.000 1.113 172 N HN 0.115 nan 8.380 nan 0.000 0.447 173 Q N -0.083 119.771 119.800 0.090 0.000 2.590 173 Q HA 0.409 4.748 4.340 -0.002 0.000 0.295 173 Q C -1.760 174.337 176.000 0.161 0.000 0.973 173 Q CA -1.103 54.774 55.803 0.123 0.000 0.768 173 Q CB 1.506 30.329 28.738 0.143 0.000 1.479 173 Q HN 0.374 nan 8.270 nan 0.000 0.419 174 S N 0.296 116.096 115.700 0.167 0.000 2.500 174 S HA 0.639 5.108 4.470 -0.002 0.000 0.301 174 S C -1.492 173.201 174.600 0.155 0.000 1.092 174 S CA -0.372 57.929 58.200 0.168 0.000 1.030 174 S CB 1.789 65.069 63.200 0.133 0.000 1.031 174 S HN 0.589 nan 8.310 nan 0.000 0.483 175 S N 5.236 121.014 115.700 0.130 0.000 2.789 175 S HA 0.483 4.951 4.470 -0.002 0.000 0.286 175 S C -0.838 173.733 174.600 -0.048 0.000 1.153 175 S CA -0.701 57.480 58.200 -0.031 0.000 1.084 175 S CB 0.024 63.021 63.200 -0.338 0.000 1.036 175 S HN 0.721 nan 8.310 nan 0.000 0.484 176 I N 4.363 124.856 120.570 -0.129 0.000 2.352 176 I HA 0.407 4.576 4.170 -0.002 0.000 0.290 176 I C 0.791 176.639 176.117 -0.448 0.000 1.036 176 I CA -0.450 60.592 61.300 -0.430 0.000 1.336 176 I CB 1.084 38.923 38.000 -0.269 0.000 1.407 176 I HN 0.669 nan 8.210 nan 0.000 0.497 177 A N 5.882 128.311 122.820 -0.651 0.000 2.302 177 A HA 0.379 4.697 4.320 -0.002 0.000 0.285 177 A C 0.612 177.974 177.584 -0.370 0.000 1.105 177 A CA -0.560 51.275 52.037 -0.336 0.000 0.816 177 A CB 0.257 19.180 19.000 -0.129 0.000 1.067 177 A HN 0.831 nan 8.150 nan 0.000 0.489 178 K N 0.352 120.634 120.400 -0.198 0.000 3.356 178 K HA -0.278 4.040 4.320 -0.002 0.000 0.270 178 K C 1.234 177.512 176.600 -0.537 0.000 0.901 178 K CA 0.316 56.453 56.287 -0.252 0.000 0.688 178 K CB -1.793 30.509 32.500 -0.330 0.000 1.460 178 K HN 0.974 nan 8.250 nan 0.000 0.458 179 A N 1.260 123.884 122.820 -0.327 0.000 1.927 179 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 179 A C 1.722 178.909 177.584 -0.661 0.000 1.185 179 A CA 2.047 53.862 52.037 -0.369 0.000 0.639 179 A CB -0.822 18.071 19.000 -0.178 0.000 0.820 179 A HN 0.682 nan 8.150 nan 0.000 0.451 180 F N -0.209 119.220 119.950 -0.869 0.000 2.236 180 F HA -0.199 4.327 4.527 -0.002 0.000 0.302 180 F C 1.962 177.584 175.800 -0.296 0.000 1.073 180 F CA 1.620 59.114 58.000 -0.844 0.000 1.336 180 F CB -0.763 38.036 39.000 -0.334 0.000 1.040 180 F HN 0.286 nan 8.300 nan 0.000 0.507 181 Q N 0.123 119.306 119.800 -1.028 0.000 2.389 181 Q HA -0.061 4.278 4.340 -0.002 0.000 0.204 181 Q C 1.547 177.347 176.000 -0.333 0.000 0.944 181 Q CA 0.774 56.202 55.803 -0.626 0.000 0.908 181 Q CB -0.044 28.260 28.738 -0.723 0.000 1.002 181 Q HN 0.495 nan 8.270 nan 0.000 0.493 182 E N -0.419 119.575 120.200 -0.344 0.000 2.400 182 E HA 0.056 4.405 4.350 -0.002 0.000 0.195 182 E C -0.387 175.952 176.600 -0.436 0.000 1.012 182 E CA 0.376 56.560 56.400 -0.361 0.000 0.875 182 E CB 0.389 29.809 29.700 -0.468 0.000 0.859 182 E HN 0.147 nan 8.360 nan 0.000 0.498 183 F N 2.070 121.958 119.950 -0.104 0.000 2.469 183 F HA 0.181 4.707 4.527 -0.002 0.000 0.332 183 F C 0.720 176.558 175.800 0.063 0.000 1.103 183 F CA -1.463 56.559 58.000 0.037 0.000 0.979 183 F CB 1.121 40.241 39.000 0.199 0.000 1.137 183 F HN -0.215 nan 8.300 nan 0.000 0.463 184 D N 1.522 122.048 120.400 0.211 0.000 2.451 184 D HA 0.353 4.992 4.640 -0.002 0.000 0.259 184 D C 1.105 177.504 176.300 0.164 0.000 1.201 184 D CA -0.444 53.640 54.000 0.141 0.000 1.028 184 D CB 0.402 41.243 40.800 0.068 0.000 1.095 184 D HN 0.511 nan 8.370 nan 0.000 0.539 185 A N -0.186 122.700 122.820 0.110 0.000 1.986 185 A HA -0.012 4.307 4.320 -0.002 0.000 0.220 185 A C 2.040 179.671 177.584 0.079 0.000 1.171 185 A CA 2.270 54.361 52.037 0.091 0.000 0.640 185 A CB -1.233 17.804 19.000 0.061 0.000 0.811 185 A HN 0.714 nan 8.150 nan 0.000 0.451 186 A N -1.866 121.001 122.820 0.078 0.000 2.238 186 A HA 0.422 4.741 4.320 -0.002 0.000 0.208 186 A C 1.731 179.369 177.584 0.090 0.000 1.177 186 A CA 1.109 53.185 52.037 0.066 0.000 0.804 186 A CB -0.991 18.038 19.000 0.048 0.000 0.823 186 A HN 1.917 nan 8.150 nan 0.000 0.482 187 G N -0.676 108.213 108.800 0.148 0.000 2.143 187 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.248 187 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.248 187 G C 0.062 175.164 174.900 0.338 0.000 0.991 187 G CA 0.158 45.385 45.100 0.213 0.000 0.689 187 G HN 0.436 nan 8.290 nan 0.000 0.522 188 R N -0.414 120.235 120.500 0.248 0.000 2.474 188 R HA 0.616 4.955 4.340 -0.002 0.000 0.295 188 R C 0.783 177.103 176.300 0.034 0.000 0.980 188 R CA -0.937 55.259 56.100 0.159 0.000 0.934 188 R CB 0.753 31.081 30.300 0.047 0.000 1.101 188 R HN 0.342 nan 8.270 nan 0.000 0.469 189 M N 2.942 122.462 119.600 -0.133 0.000 2.217 189 M HA 0.140 4.619 4.480 -0.002 0.000 0.354 189 M C 0.892 177.019 176.300 -0.288 0.000 1.225 189 M CA 0.209 55.262 55.300 -0.411 0.000 1.137 189 M CB 0.695 33.100 32.600 -0.325 0.000 1.576 189 M HN 0.342 nan 8.290 nan 0.000 0.461 190 K N 3.627 123.869 120.400 -0.263 0.000 2.126 190 K HA 0.501 4.820 4.320 -0.002 0.000 0.257 190 K C -2.744 173.727 176.600 -0.214 0.000 1.007 190 K CA -1.658 54.507 56.287 -0.203 0.000 0.928 190 K CB -0.019 32.397 32.500 -0.141 0.000 1.013 190 K HN 0.207 nan 8.250 nan 0.000 0.473 191 P HA -0.035 nan 4.420 nan 0.000 0.265 191 P C -1.048 176.209 177.300 -0.073 0.000 1.193 191 P CA 0.223 63.222 63.100 -0.169 0.000 0.765 191 P CB 0.782 32.403 31.700 -0.132 0.000 0.823 192 S N 2.037 117.733 115.700 -0.008 0.000 2.627 192 S HA 0.424 4.893 4.470 -0.002 0.000 0.268 192 S C -2.630 171.961 174.600 -0.014 0.000 1.130 192 S CA -1.113 57.084 58.200 -0.006 0.000 0.819 192 S CB 1.002 64.234 63.200 0.052 0.000 1.100 192 S HN 0.039 nan 8.310 nan 0.000 0.465 193 P HA 0.027 nan 4.420 nan 0.000 0.218 193 P C 0.848 178.040 177.300 -0.180 0.000 1.149 193 P CA 1.176 64.156 63.100 -0.201 0.000 0.817 193 P CB -0.246 31.250 31.700 -0.340 0.000 0.785 194 Y N -2.394 117.912 120.300 0.011 0.000 2.145 194 Y HA -0.236 4.313 4.550 -0.002 0.000 0.286 194 Y C 2.607 178.519 175.900 0.020 0.000 1.145 194 Y CA 1.227 59.331 58.100 0.006 0.000 1.148 194 Y CB -1.245 37.200 38.460 -0.026 0.000 0.981 194 Y HN -0.066 nan 8.280 nan 0.000 0.507 195 Y N 1.343 121.690 120.300 0.079 0.000 2.145 195 Y HA -0.275 4.274 4.550 -0.002 0.000 0.286 195 Y C 1.957 177.875 175.900 0.030 0.000 1.145 195 Y CA 1.818 59.932 58.100 0.024 0.000 1.148 195 Y CB -0.413 38.028 38.460 -0.033 0.000 0.981 195 Y HN 0.092 nan 8.280 nan 0.000 0.507 196 D N -0.277 120.198 120.400 0.125 0.000 2.182 196 D HA -0.177 4.462 4.640 -0.002 0.000 0.201 196 D C 2.168 178.464 176.300 -0.006 0.000 0.986 196 D CA 1.240 55.276 54.000 0.058 0.000 0.847 196 D CB -0.285 40.547 40.800 0.055 0.000 0.942 196 D HN 0.210 nan 8.370 nan 0.000 0.467 197 R N 0.982 121.482 120.500 0.001 0.000 2.073 197 R HA -0.022 4.317 4.340 -0.002 0.000 0.234 197 R C 2.194 178.501 176.300 0.011 0.000 1.134 197 R CA 0.988 57.101 56.100 0.022 0.000 0.952 197 R CB -0.827 29.512 30.300 0.064 0.000 0.850 197 R HN 0.186 nan 8.270 nan 0.000 0.433 198 I N 0.545 121.088 120.570 -0.044 0.000 2.208 198 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 198 I C 2.371 178.449 176.117 -0.064 0.000 1.097 198 I CA 1.422 62.680 61.300 -0.070 0.000 1.363 198 I CB -0.560 37.352 38.000 -0.146 0.000 1.051 198 I HN 0.312 nan 8.210 nan 0.000 0.413 199 A N 0.701 123.433 122.820 -0.147 0.000 1.883 199 A HA -0.281 4.038 4.320 -0.002 0.000 0.217 199 A C 1.972 179.656 177.584 0.167 0.000 1.186 199 A CA 2.352 54.416 52.037 0.047 0.000 0.624 199 A CB -0.724 18.300 19.000 0.041 0.000 0.822 199 A HN 0.350 nan 8.150 nan 0.000 0.444 200 D N -0.442 120.004 120.400 0.076 0.000 2.123 200 D HA -0.111 4.528 4.640 -0.002 0.000 0.196 200 D C 2.052 178.389 176.300 0.062 0.000 0.992 200 D CA 1.455 55.487 54.000 0.054 0.000 0.833 200 D CB -0.418 40.404 40.800 0.037 0.000 0.954 200 D HN 0.219 nan 8.370 nan 0.000 0.455 201 V N 0.790 120.750 119.914 0.077 0.000 2.295 201 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 201 V C 2.369 178.531 176.094 0.114 0.000 1.049 201 V CA 1.201 63.555 62.300 0.090 0.000 1.024 201 V CB -0.307 31.569 31.823 0.087 0.000 0.648 201 V HN 0.208 nan 8.190 nan 0.000 0.447 202 M N -0.374 119.324 119.600 0.163 0.000 2.175 202 M HA -0.125 4.354 4.480 -0.002 0.000 0.264 202 M C 2.158 178.571 176.300 0.188 0.000 1.063 202 M CA 1.503 56.947 55.300 0.241 0.000 1.119 202 M CB -1.246 31.565 32.600 0.352 0.000 1.377 202 M HN 0.544 nan 8.290 nan 0.000 0.415 203 E N 0.598 120.813 120.200 0.023 0.000 2.051 203 E HA -0.251 4.097 4.350 -0.002 0.000 0.192 203 E C 1.964 178.457 176.600 -0.177 0.000 0.991 203 E CA 1.592 57.746 56.400 -0.411 0.000 0.799 203 E CB -0.019 29.415 29.700 -0.443 0.000 0.748 203 E HN 0.602 nan 8.360 nan 0.000 0.449 204 E N -0.021 120.159 120.200 -0.034 0.000 2.072 204 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 204 E C 2.245 178.943 176.600 0.164 0.000 0.985 204 E CA 0.840 57.276 56.400 0.060 0.000 0.801 204 E CB -0.071 29.720 29.700 0.151 0.000 0.750 204 E HN 0.261 nan 8.360 nan 0.000 0.452 205 L N 0.479 121.788 121.223 0.143 0.000 2.017 205 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 205 L C 2.292 179.231 176.870 0.114 0.000 1.073 205 L CA 1.397 56.328 54.840 0.152 0.000 0.745 205 L CB -0.580 41.551 42.059 0.121 0.000 0.894 205 L HN 0.047 nan 8.230 nan 0.000 0.432 206 V N -0.049 119.906 119.914 0.068 0.000 2.287 206 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 206 V C 2.731 178.812 176.094 -0.022 0.000 1.053 206 V CA 2.250 64.570 62.300 0.034 0.000 1.027 206 V CB -0.666 31.177 31.823 0.034 0.000 0.646 206 V HN 0.464 nan 8.190 nan 0.000 0.447 207 R N -0.927 119.518 120.500 -0.092 0.000 2.080 207 R HA -0.160 4.179 4.340 -0.002 0.000 0.236 207 R C 2.259 178.449 176.300 -0.183 0.000 1.137 207 R CA 2.100 58.086 56.100 -0.190 0.000 0.943 207 R CB -0.527 29.581 30.300 -0.321 0.000 0.846 207 R HN 0.462 nan 8.270 nan 0.000 0.431 208 F N 0.218 120.143 119.950 -0.042 0.000 2.234 208 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 208 F C 2.562 178.331 175.800 -0.052 0.000 1.087 208 F CA 1.210 59.184 58.000 -0.044 0.000 1.340 208 F CB -0.217 38.766 39.000 -0.029 0.000 1.031 208 F HN 0.027 nan 8.300 nan 0.000 0.500 209 T N -0.249 114.384 114.554 0.132 0.000 2.737 209 T HA -0.179 4.170 4.350 -0.002 0.000 0.265 209 T C 2.284 176.985 174.700 0.002 0.000 1.038 209 T CA 1.237 63.367 62.100 0.050 0.000 1.144 209 T CB -0.602 68.285 68.868 0.031 0.000 0.866 209 T HN 0.296 nan 8.240 nan 0.000 0.434 210 A N 1.092 123.904 122.820 -0.013 0.000 1.933 210 A HA -0.020 4.299 4.320 -0.002 0.000 0.218 210 A C 2.224 179.787 177.584 -0.035 0.000 1.175 210 A CA 1.201 53.215 52.037 -0.038 0.000 0.628 210 A CB -0.726 18.246 19.000 -0.047 0.000 0.814 210 A HN 0.387 nan 8.150 nan 0.000 0.444 211 L N -0.527 120.685 121.223 -0.019 0.000 2.072 211 L HA -0.036 4.303 4.340 -0.002 0.000 0.205 211 L C 2.360 179.264 176.870 0.056 0.000 1.079 211 L CA 1.666 56.511 54.840 0.009 0.000 0.752 211 L CB -0.304 41.747 42.059 -0.013 0.000 0.906 211 L HN 0.149 nan 8.230 nan 0.000 0.436 212 V N 0.563 120.489 119.914 0.021 0.000 2.488 212 V HA -0.183 3.936 4.120 -0.002 0.000 0.246 212 V C 2.697 178.767 176.094 -0.041 0.000 1.046 212 V CA 1.539 63.823 62.300 -0.027 0.000 1.053 212 V CB -0.730 31.019 31.823 -0.123 0.000 0.679 212 V HN 0.581 nan 8.190 nan 0.000 0.458 213 R N 1.654 122.112 120.500 -0.069 0.000 2.117 213 R HA -0.169 4.170 4.340 -0.002 0.000 0.243 213 R C -0.494 175.699 176.300 -0.177 0.000 1.143 213 R CA 1.978 58.015 56.100 -0.106 0.000 0.968 213 R CB -2.326 27.911 30.300 -0.105 0.000 0.863 213 R HN 0.443 nan 8.270 nan 0.000 0.444 214 P HA -0.059 nan 4.420 nan 0.000 0.237 214 P C -0.203 176.725 177.300 -0.621 0.000 1.178 214 P CA 1.041 63.840 63.100 -0.501 0.000 0.766 214 P CB 0.080 31.375 31.700 -0.675 0.000 0.876 215 H N -2.170 116.866 119.070 -0.057 0.000 2.567 215 H HA 0.283 4.838 4.556 -0.001 0.000 0.267 215 H C 1.569 176.868 175.328 -0.048 0.000 1.148 215 H CA -0.267 55.749 56.048 -0.053 0.000 1.031 215 H CB 0.297 30.018 29.762 -0.068 0.000 1.691 215 H HN 0.102 nan 8.280 nan 0.000 0.588 216 R N 1.902 122.409 120.500 0.012 0.000 2.083 216 R HA -0.146 4.193 4.340 -0.002 0.000 0.237 216 R C 2.140 178.469 176.300 0.049 0.000 1.137 216 R CA 1.992 58.108 56.100 0.027 0.000 0.951 216 R CB 0.302 30.606 30.300 0.007 0.000 0.851 216 R HN 0.286 nan 8.270 nan 0.000 0.434 217 E N 0.613 120.834 120.200 0.034 0.000 2.072 217 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 217 E C 1.744 178.373 176.600 0.049 0.000 0.985 217 E CA 1.476 57.898 56.400 0.036 0.000 0.801 217 E CB -0.550 29.161 29.700 0.018 0.000 0.750 217 E HN 0.421 nan 8.360 nan 0.000 0.452 218 A N 1.902 124.759 122.820 0.061 0.000 1.873 218 A HA -0.023 4.296 4.320 -0.002 0.000 0.215 218 A C 2.571 180.193 177.584 0.063 0.000 1.186 218 A CA 1.347 53.420 52.037 0.060 0.000 0.616 218 A CB -0.869 18.173 19.000 0.070 0.000 0.823 218 A HN 0.241 nan 8.150 nan 0.000 0.442 219 L N 0.123 121.390 121.223 0.073 0.000 2.261 219 L HA -0.127 4.212 4.340 -0.002 0.000 0.216 219 L C 2.203 179.155 176.870 0.137 0.000 1.114 219 L CA 1.597 56.498 54.840 0.102 0.000 0.777 219 L CB -0.497 41.612 42.059 0.084 0.000 0.910 219 L HN 0.645 nan 8.230 nan 0.000 0.440 220 T N -5.481 109.137 114.554 0.107 0.000 3.176 220 T HA 0.064 4.413 4.350 -0.002 0.000 0.263 220 T C 0.266 175.006 174.700 0.066 0.000 1.021 220 T CA -0.450 61.704 62.100 0.091 0.000 0.905 220 T CB -0.140 68.780 68.868 0.086 0.000 1.057 220 T HN -0.033 nan 8.240 nan 0.000 0.558 221 D N 2.071 122.509 120.400 0.065 0.000 2.479 221 D HA 0.238 4.876 4.640 -0.002 0.000 0.218 221 D C -0.194 176.148 176.300 0.070 0.000 1.131 221 D CA -0.514 53.520 54.000 0.057 0.000 0.916 221 D CB 0.395 41.224 40.800 0.047 0.000 1.022 221 D HN 0.332 nan 8.370 nan 0.000 0.515 222 R N 2.746 123.286 120.500 0.068 0.000 2.407 222 R HA 0.163 4.502 4.340 -0.002 0.000 0.303 222 R C 0.670 177.028 176.300 0.096 0.000 0.981 222 R CA -0.773 55.377 56.100 0.084 0.000 0.905 222 R CB 1.168 31.504 30.300 0.059 0.000 1.099 222 R HN 0.410 nan 8.270 nan 0.000 0.459 223 Y N 2.924 123.234 120.300 0.016 0.000 2.069 223 Y HA -0.361 4.189 4.550 -0.001 0.000 0.278 223 Y C 2.323 178.229 175.900 0.010 0.000 1.175 223 Y CA 2.532 60.640 58.100 0.014 0.000 1.134 223 Y CB -0.250 38.214 38.460 0.007 0.000 0.965 223 Y HN 0.712 nan 8.280 nan 0.000 0.498 224 S N -0.592 115.031 115.700 -0.129 0.000 2.419 224 S HA -0.206 4.263 4.470 -0.002 0.000 0.233 224 S C 1.699 176.190 174.600 -0.183 0.000 1.016 224 S CA 1.453 59.516 58.200 -0.228 0.000 0.974 224 S CB -0.568 62.614 63.200 -0.030 0.000 0.786 224 S HN 0.741 nan 8.310 nan 0.000 0.492 225 E N 1.040 121.183 120.200 -0.096 0.000 2.076 225 E HA 0.032 4.381 4.350 -0.002 0.000 0.190 225 E C 2.516 179.081 176.600 -0.058 0.000 0.979 225 E CA 0.555 56.922 56.400 -0.056 0.000 0.807 225 E CB -0.099 29.599 29.700 -0.004 0.000 0.761 225 E HN 0.516 nan 8.360 nan 0.000 0.454 226 R N 1.047 121.515 120.500 -0.053 0.000 2.096 226 R HA -0.103 4.235 4.340 -0.002 0.000 0.235 226 R C 2.347 178.569 176.300 -0.130 0.000 1.127 226 R CA 1.071 57.162 56.100 -0.015 0.000 0.968 226 R CB -0.136 30.179 30.300 0.024 0.000 0.861 226 R HN 0.002 nan 8.270 nan 0.000 0.440 227 K N 0.525 120.770 120.400 -0.258 0.000 2.057 227 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 227 K C 2.044 178.528 176.600 -0.194 0.000 1.049 227 K CA 1.367 57.486 56.287 -0.279 0.000 0.931 227 K CB -0.053 32.168 32.500 -0.465 0.000 0.714 227 K HN 0.146 nan 8.250 nan 0.000 0.440 228 A N 0.793 123.508 122.820 -0.175 0.000 1.930 228 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 228 A C 2.217 179.711 177.584 -0.151 0.000 1.175 228 A CA 1.766 53.723 52.037 -0.133 0.000 0.627 228 A CB -0.560 18.378 19.000 -0.103 0.000 0.815 228 A HN 0.444 nan 8.150 nan 0.000 0.443 229 A N -2.017 120.682 122.820 -0.202 0.000 2.016 229 A HA 0.383 4.702 4.320 -0.002 0.000 0.217 229 A C 1.900 179.226 177.584 -0.429 0.000 1.162 229 A CA 1.450 53.284 52.037 -0.337 0.000 0.662 229 A CB -0.769 17.946 19.000 -0.475 0.000 0.812 229 A HN 1.923 nan 8.150 nan 0.000 0.450 230 G N -1.285 107.325 108.800 -0.318 0.000 2.130 230 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 230 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 230 G C -0.143 174.656 174.900 -0.169 0.000 0.999 230 G CA 0.123 45.096 45.100 -0.212 0.000 0.686 230 G HN 0.633 nan 8.290 nan 0.000 0.515 231 H N 0.530 119.580 119.070 -0.033 0.000 3.224 231 H HA 0.354 4.908 4.556 -0.002 0.000 0.265 231 H C 0.834 176.154 175.328 -0.014 0.000 1.461 231 H CA -0.067 55.969 56.048 -0.019 0.000 1.509 231 H CB 0.206 29.958 29.762 -0.016 0.000 1.686 231 H HN 0.173 nan 8.280 nan 0.000 0.514 232 V N 4.999 124.971 119.914 0.097 0.000 2.585 232 V HA -0.066 4.052 4.120 -0.002 0.000 0.296 232 V C 1.065 177.197 176.094 0.063 0.000 1.035 232 V CA -0.167 62.169 62.300 0.061 0.000 1.084 232 V CB 0.693 32.540 31.823 0.040 0.000 0.953 232 V HN 0.489 nan 8.190 nan 0.000 0.483 233 I N 4.341 124.946 120.570 0.058 0.000 2.379 233 I HA 0.238 4.407 4.170 -0.002 0.000 0.290 233 I C -0.078 176.061 176.117 0.037 0.000 1.063 233 I CA -0.031 61.299 61.300 0.049 0.000 1.351 233 I CB 0.805 38.840 38.000 0.057 0.000 1.410 233 I HN 0.607 nan 8.210 nan 0.000 0.505 234 D N 5.989 126.406 120.400 0.028 0.000 2.473 234 D HA 0.236 4.874 4.640 -0.002 0.000 0.226 234 D C 1.035 177.345 176.300 0.016 0.000 1.089 234 D CA -0.222 53.790 54.000 0.021 0.000 0.883 234 D CB 0.949 41.760 40.800 0.018 0.000 1.029 234 D HN 0.438 nan 8.370 nan 0.000 0.517 235 E N 1.061 121.270 120.200 0.016 0.000 2.358 235 E HA -0.045 4.304 4.350 -0.002 0.000 0.195 235 E C 1.556 178.161 176.600 0.009 0.000 1.010 235 E CA 0.203 56.611 56.400 0.012 0.000 0.856 235 E CB 0.274 29.981 29.700 0.013 0.000 0.795 235 E HN 0.412 nan 8.360 nan 0.000 0.504 236 A N 0.967 123.793 122.820 0.010 0.000 2.167 236 A HA -0.080 4.239 4.320 -0.002 0.000 0.214 236 A C 2.099 179.687 177.584 0.006 0.000 1.151 236 A CA 1.620 53.661 52.037 0.008 0.000 0.735 236 A CB -0.253 18.752 19.000 0.008 0.000 0.802 236 A HN 0.342 nan 8.150 nan 0.000 0.467 237 T N -5.544 109.014 114.554 0.007 0.000 3.177 237 T HA 0.110 4.459 4.350 -0.002 0.000 0.262 237 T C 0.474 175.177 174.700 0.004 0.000 0.959 237 T CA 0.587 62.691 62.100 0.005 0.000 0.996 237 T CB -0.054 68.818 68.868 0.006 0.000 1.185 237 T HN 0.100 nan 8.240 nan 0.000 0.486 238 D N 0.620 121.023 120.400 0.005 0.000 2.368 238 D HA 0.351 4.990 4.640 -0.002 0.000 0.218 238 D C 1.274 177.576 176.300 0.003 0.000 1.112 238 D CA -0.145 53.857 54.000 0.002 0.000 0.834 238 D CB 0.870 41.670 40.800 0.001 0.000 0.953 238 D HN 0.200 nan 8.370 nan 0.000 0.505 239 L N 0.738 121.964 121.223 0.005 0.000 2.249 239 L HA -0.012 4.327 4.340 -0.002 0.000 0.207 239 L C 1.997 178.869 176.870 0.003 0.000 1.090 239 L CA 1.054 55.896 54.840 0.005 0.000 0.802 239 L CB -0.413 41.649 42.059 0.005 0.000 0.947 239 L HN -0.033 nan 8.230 nan 0.000 0.453 240 S N -1.536 114.165 115.700 0.003 0.000 2.469 240 S HA -0.155 4.314 4.470 -0.002 0.000 0.238 240 S C 1.996 176.597 174.600 0.001 0.000 0.998 240 S CA 0.990 59.191 58.200 0.002 0.000 0.957 240 S CB -0.953 62.248 63.200 0.001 0.000 0.764 240 S HN 0.620 nan 8.310 nan 0.000 0.514 241 S N 1.562 117.262 115.700 0.001 0.000 2.428 241 S HA 0.176 4.645 4.470 -0.002 0.000 0.230 241 S C 0.722 175.323 174.600 0.002 0.000 1.014 241 S CA -0.082 58.118 58.200 0.000 0.000 0.957 241 S CB -0.820 62.379 63.200 -0.002 0.000 0.784 241 S HN 0.571 nan 8.310 nan 0.000 0.499 242 I N 2.864 123.437 120.570 0.004 0.000 2.379 242 I HA 0.350 4.518 4.170 -0.002 0.000 0.290 242 I C 0.804 176.926 176.117 0.008 0.000 1.063 242 I CA -0.540 60.765 61.300 0.008 0.000 1.351 242 I CB 0.630 38.636 38.000 0.010 0.000 1.410 242 I HN 0.255 nan 8.210 nan 0.000 0.505 243 A N 7.625 130.451 122.820 0.011 0.000 2.406 243 A HA 0.433 4.752 4.320 -0.002 0.000 0.243 243 A C 0.123 177.714 177.584 0.011 0.000 1.082 243 A CA -0.371 51.672 52.037 0.009 0.000 0.786 243 A CB 0.180 19.186 19.000 0.009 0.000 1.029 243 A HN 0.691 nan 8.150 nan 0.000 0.495 244 I N 1.539 122.113 120.570 0.007 0.000 2.533 244 I HA 0.205 4.374 4.170 -0.002 0.000 0.284 244 I C 1.140 177.263 176.117 0.009 0.000 1.109 244 I CA 0.023 61.326 61.300 0.005 0.000 1.412 244 I CB 0.648 38.648 38.000 0.001 0.000 1.396 244 I HN 0.716 nan 8.210 nan 0.000 0.543 245 A N 7.990 130.814 122.820 0.008 0.000 2.498 245 A HA 0.383 4.702 4.320 -0.002 0.000 0.239 245 A C -1.651 175.937 177.584 0.008 0.000 1.068 245 A CA -0.949 51.096 52.037 0.013 0.000 0.766 245 A CB -0.705 18.292 19.000 -0.005 0.000 1.003 245 A HN 0.602 nan 8.150 nan 0.000 0.497 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.103 63.100 0.005 0.000 0.800 246 P CB 0.000 31.705 31.700 0.008 0.000 0.726