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 2p91_1_C DATA FIRST_RESID 18 DATA SEQUENCE LLEGKRALIT GVANERSIAY GIAKSFHREG AQLAFTYATP KLEKRVREIA DATA SEQUENCE KGFGSDLVVK CDVSLDEDIK NLKKFLEENW GSLDIIVHSI AYAPKEEFKG DATA SEQUENCE GVIDTSREGF KIAMDISVYS LIALTRELLP LMEGRNGAIV TLSYYGAEKV DATA SEQUENCE VPHYNVMGIA KAALESTVRY LAYDIAKHGH RINAISAGPV XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXPITI EDVGDTAVFL CSDWARAITG EVVHVDNGYH DATA SEQUENCE IMGV 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.668 176.870 -0.337 0.000 1.165 18 L CA 0.000 54.604 54.840 -0.394 0.000 0.813 18 L CB 0.000 41.891 42.059 -0.281 0.000 0.961 19 L N 3.158 124.197 121.223 -0.307 0.000 3.218 19 L HA 0.348 4.686 4.340 -0.002 0.000 0.279 19 L C 0.778 177.510 176.870 -0.229 0.000 1.287 19 L CA -0.228 54.423 54.840 -0.314 0.000 1.024 19 L CB 0.679 42.467 42.059 -0.451 0.000 1.409 19 L HN 0.617 nan 8.230 nan 0.000 0.580 20 E N 1.266 121.359 120.200 -0.178 0.000 2.415 20 E HA 0.130 4.479 4.350 -0.002 0.000 0.263 20 E C 1.166 177.687 176.600 -0.130 0.000 0.995 20 E CA 1.017 57.336 56.400 -0.135 0.000 0.915 20 E CB 0.690 30.330 29.700 -0.101 0.000 0.951 20 E HN 0.456 nan 8.360 nan 0.000 0.449 21 G N 4.132 112.854 108.800 -0.129 0.000 2.179 21 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.260 21 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.260 21 G C -0.014 174.774 174.900 -0.187 0.000 0.977 21 G CA 0.236 45.253 45.100 -0.138 0.000 0.641 21 G HN 0.457 nan 8.290 nan 0.000 0.533 22 K N 0.598 120.874 120.400 -0.207 0.000 2.172 22 K HA 0.543 4.861 4.320 -0.002 0.000 0.276 22 K C 0.446 176.857 176.600 -0.314 0.000 1.013 22 K CA -0.469 55.672 56.287 -0.244 0.000 0.913 22 K CB 1.195 33.550 32.500 -0.242 0.000 1.055 22 K HN 0.370 nan 8.250 nan 0.000 0.461 23 R N 0.899 121.146 120.500 -0.422 0.000 2.343 23 R HA 0.500 4.838 4.340 -0.002 0.000 0.320 23 R C -0.654 175.449 176.300 -0.328 0.000 0.956 23 R CA -0.537 55.138 56.100 -0.708 0.000 0.836 23 R CB 1.703 31.134 30.300 -1.448 0.000 1.151 23 R HN 0.626 nan 8.270 nan 0.000 0.450 24 A N 3.429 126.222 122.820 -0.045 0.000 2.343 24 A HA 0.465 4.784 4.320 -0.002 0.000 0.316 24 A C -1.191 176.542 177.584 0.248 0.000 1.104 24 A CA -0.724 51.409 52.037 0.160 0.000 0.768 24 A CB 1.087 20.272 19.000 0.307 0.000 1.213 24 A HN 0.608 nan 8.150 nan 0.000 0.456 25 L N 4.036 125.367 121.223 0.178 0.000 2.276 25 L HA 0.533 4.871 4.340 -0.002 0.000 0.286 25 L C -0.887 175.926 176.870 -0.095 0.000 1.061 25 L CA -0.166 54.703 54.840 0.049 0.000 0.807 25 L CB 0.571 42.678 42.059 0.080 0.000 1.177 25 L HN 0.519 nan 8.230 nan 0.000 0.429 26 I N 4.803 125.214 120.570 -0.265 0.000 2.330 26 I HA 0.310 4.479 4.170 -0.002 0.000 0.289 26 I C 0.412 176.474 176.117 -0.092 0.000 1.001 26 I CA -0.273 60.868 61.300 -0.264 0.000 1.193 26 I CB 1.013 38.731 38.000 -0.470 0.000 1.345 26 I HN 0.708 nan 8.210 nan 0.000 0.461 27 T N 0.720 115.246 114.554 -0.046 0.000 2.943 27 T HA 0.665 5.013 4.350 -0.002 0.000 0.284 27 T C 0.899 175.599 174.700 -0.000 0.000 1.015 27 T CA 0.053 62.150 62.100 -0.006 0.000 1.042 27 T CB 1.916 70.774 68.868 -0.016 0.000 1.055 27 T HN 1.047 nan 8.240 nan 0.000 0.500 28 G N 0.362 109.174 108.800 0.020 0.000 2.141 28 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.242 28 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.242 28 G C -0.016 174.921 174.900 0.062 0.000 0.982 28 G CA -0.154 44.953 45.100 0.012 0.000 0.662 28 G HN 1.072 nan 8.290 nan 0.000 0.527 29 V N 0.818 120.808 119.914 0.126 0.000 2.455 29 V HA 0.569 4.687 4.120 -0.002 0.000 0.273 29 V C 1.270 177.420 176.094 0.093 0.000 1.045 29 V CA 0.963 63.356 62.300 0.154 0.000 0.976 29 V CB 1.026 33.005 31.823 0.260 0.000 0.993 29 V HN 0.808 nan 8.190 nan 0.000 0.475 30 A N 4.939 127.791 122.820 0.053 0.000 1.984 30 A HA 0.368 4.687 4.320 -0.002 0.000 0.203 30 A C 0.717 178.287 177.584 -0.024 0.000 1.292 30 A CA 0.793 52.838 52.037 0.014 0.000 0.782 30 A CB 0.116 19.119 19.000 0.005 0.000 0.924 30 A HN 0.903 nan 8.150 nan 0.000 0.475 31 N N -2.284 116.394 118.700 -0.037 0.000 3.449 31 N HA 0.287 5.026 4.740 -0.002 0.000 0.312 31 N C -0.585 174.794 175.510 -0.218 0.000 1.557 31 N CA -0.268 52.712 53.050 -0.117 0.000 0.864 31 N CB -0.010 38.408 38.487 -0.115 0.000 1.799 31 N HN -0.174 nan 8.380 nan 0.000 0.554 32 E N -0.764 119.188 120.200 -0.413 0.000 2.482 32 E HA 0.152 4.501 4.350 -0.002 0.000 0.196 32 E C 0.649 176.969 176.600 -0.466 0.000 1.047 32 E CA 0.594 56.456 56.400 -0.896 0.000 0.869 32 E CB -0.072 29.151 29.700 -0.796 0.000 0.836 32 E HN 0.397 nan 8.360 nan 0.000 0.520 33 R N -0.158 120.229 120.500 -0.188 0.000 2.362 33 R HA 0.260 4.598 4.340 -0.002 0.000 0.227 33 R C 0.124 176.434 176.300 0.016 0.000 0.905 33 R CA -0.094 55.973 56.100 -0.055 0.000 1.067 33 R CB 0.632 30.899 30.300 -0.055 0.000 1.078 33 R HN -0.089 nan 8.270 nan 0.000 0.516 34 S N 1.125 116.845 115.700 0.035 0.000 2.549 34 S HA 0.037 4.506 4.470 -0.002 0.000 0.286 34 S C 1.594 176.264 174.600 0.118 0.000 1.314 34 S CA -0.175 58.070 58.200 0.075 0.000 1.062 34 S CB 0.611 63.867 63.200 0.094 0.000 0.865 34 S HN 0.163 nan 8.310 nan 0.000 0.498 35 I N 2.325 122.938 120.570 0.071 0.000 2.208 35 I HA -0.285 3.883 4.170 -0.002 0.000 0.245 35 I C 2.523 178.674 176.117 0.057 0.000 1.097 35 I CA 1.523 62.859 61.300 0.061 0.000 1.363 35 I CB -0.548 37.471 38.000 0.031 0.000 1.051 35 I HN 0.793 nan 8.210 nan 0.000 0.413 36 A N -0.057 122.793 122.820 0.051 0.000 2.024 36 A HA -0.286 4.033 4.320 -0.002 0.000 0.220 36 A C 2.249 179.884 177.584 0.086 0.000 1.164 36 A CA 1.507 53.559 52.037 0.025 0.000 0.643 36 A CB -0.956 18.068 19.000 0.040 0.000 0.806 36 A HN 0.575 nan 8.150 nan 0.000 0.451 37 Y N 0.620 120.959 120.300 0.065 0.000 2.200 37 Y HA -0.017 4.532 4.550 -0.002 0.000 0.290 37 Y C 2.390 178.356 175.900 0.110 0.000 1.137 37 Y CA 1.417 59.597 58.100 0.135 0.000 1.163 37 Y CB -0.666 37.869 38.460 0.126 0.000 0.988 37 Y HN 0.228 nan 8.280 nan 0.000 0.518 38 G N 0.501 109.369 108.800 0.112 0.000 2.422 38 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.218 38 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.218 38 G C 1.693 176.548 174.900 -0.075 0.000 1.146 38 G CA 1.279 46.395 45.100 0.027 0.000 0.769 38 G HN 0.496 nan 8.290 nan 0.000 0.547 39 I N 1.346 121.844 120.570 -0.119 0.000 2.179 39 I HA -0.164 4.005 4.170 -0.002 0.000 0.242 39 I C 3.308 179.180 176.117 -0.409 0.000 1.088 39 I CA 1.006 62.147 61.300 -0.266 0.000 1.357 39 I CB -0.287 37.482 38.000 -0.385 0.000 1.051 39 I HN 0.236 nan 8.210 nan 0.000 0.409 40 A N 0.654 123.232 122.820 -0.402 0.000 1.940 40 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 40 A C 2.379 179.561 177.584 -0.671 0.000 1.176 40 A CA 1.946 53.686 52.037 -0.495 0.000 0.631 40 A CB -0.548 18.284 19.000 -0.279 0.000 0.814 40 A HN 0.346 nan 8.150 nan 0.000 0.446 41 K N -0.263 119.805 120.400 -0.554 0.000 2.002 41 K HA -0.126 4.193 4.320 -0.002 0.000 0.209 41 K C 2.310 178.867 176.600 -0.073 0.000 1.048 41 K CA 1.695 57.802 56.287 -0.300 0.000 0.930 41 K CB -0.207 32.200 32.500 -0.154 0.000 0.714 41 K HN 0.442 nan 8.250 nan 0.000 0.438 42 S N 0.350 116.041 115.700 -0.015 0.000 2.368 42 S HA -0.109 4.360 4.470 -0.002 0.000 0.225 42 S C 1.678 176.362 174.600 0.139 0.000 1.030 42 S CA 1.149 59.396 58.200 0.079 0.000 0.999 42 S CB -0.355 62.917 63.200 0.119 0.000 0.844 42 S HN 0.212 nan 8.310 nan 0.000 0.459 43 F N 1.330 121.192 119.950 -0.146 0.000 2.102 43 F HA -0.089 4.437 4.527 -0.002 0.000 0.298 43 F C 2.402 178.128 175.800 -0.124 0.000 1.105 43 F CA 1.303 59.217 58.000 -0.144 0.000 1.239 43 F CB -1.238 37.663 39.000 -0.165 0.000 0.991 43 F HN 0.297 nan 8.300 nan 0.000 0.474 44 H N 0.276 119.310 119.070 -0.060 0.000 2.319 44 H HA -0.157 4.398 4.556 -0.002 0.000 0.299 44 H C 2.549 177.871 175.328 -0.008 0.000 1.092 44 H CA 2.308 58.315 56.048 -0.069 0.000 1.302 44 H CB -0.259 29.409 29.762 -0.158 0.000 1.373 44 H HN 0.100 nan 8.280 nan 0.000 0.497 45 R N 0.271 120.723 120.500 -0.080 0.000 2.103 45 R HA -0.130 4.209 4.340 -0.002 0.000 0.242 45 R C 1.043 177.256 176.300 -0.145 0.000 1.142 45 R CA 1.854 57.887 56.100 -0.112 0.000 0.960 45 R CB 0.009 30.302 30.300 -0.013 0.000 0.858 45 R HN 0.392 nan 8.270 nan 0.000 0.439 46 E N -0.862 119.256 120.200 -0.136 0.000 2.445 46 E HA 0.073 4.421 4.350 -0.002 0.000 0.189 46 E C 0.744 177.230 176.600 -0.190 0.000 1.069 46 E CA 0.703 56.999 56.400 -0.173 0.000 0.871 46 E CB 0.801 30.370 29.700 -0.217 0.000 0.991 46 E HN 0.659 nan 8.360 nan 0.000 0.481 47 G N 0.905 109.597 108.800 -0.180 0.000 2.157 47 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.239 47 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.239 47 G C 0.485 175.309 174.900 -0.125 0.000 0.982 47 G CA 0.063 45.071 45.100 -0.153 0.000 0.650 47 G HN 0.488 nan 8.290 nan 0.000 0.527 48 A N 0.019 122.766 122.820 -0.121 0.000 2.388 48 A HA 0.665 4.984 4.320 -0.002 0.000 0.257 48 A C 0.573 178.168 177.584 0.018 0.000 1.095 48 A CA 0.129 52.109 52.037 -0.095 0.000 0.791 48 A CB 0.351 19.283 19.000 -0.113 0.000 1.029 48 A HN 0.524 nan 8.150 nan 0.000 0.489 49 Q N 0.591 120.383 119.800 -0.014 0.000 2.293 49 Q HA 0.567 4.905 4.340 -0.002 0.000 0.251 49 Q C -1.017 175.120 176.000 0.230 0.000 0.930 49 Q CA 0.037 55.908 55.803 0.113 0.000 0.893 49 Q CB 1.216 29.968 28.738 0.024 0.000 1.215 49 Q HN 0.653 nan 8.270 nan 0.000 0.425 50 L N 0.942 122.391 121.223 0.376 0.000 2.362 50 L HA 0.865 5.203 4.340 -0.002 0.000 0.271 50 L C -0.764 176.254 176.870 0.246 0.000 1.002 50 L CA -0.990 53.993 54.840 0.237 0.000 0.818 50 L CB 1.947 44.015 42.059 0.015 0.000 1.298 50 L HN 0.639 nan 8.230 nan 0.000 0.420 51 A N 2.095 124.886 122.820 -0.048 0.000 2.435 51 A HA 0.901 5.219 4.320 -0.002 0.000 0.304 51 A C -1.500 175.877 177.584 -0.346 0.000 1.064 51 A CA -0.348 51.608 52.037 -0.135 0.000 0.727 51 A CB 1.242 20.020 19.000 -0.371 0.000 1.284 51 A HN 0.500 nan 8.150 nan 0.000 0.415 52 F N 0.562 120.542 119.950 0.050 0.000 2.551 52 F HA 0.578 5.104 4.527 -0.002 0.000 0.316 52 F C 0.938 176.727 175.800 -0.019 0.000 1.089 52 F CA -0.341 57.683 58.000 0.040 0.000 0.915 52 F CB 2.692 41.741 39.000 0.082 0.000 1.186 52 F HN 0.632 nan 8.300 nan 0.000 0.456 53 T N -0.592 114.040 114.554 0.129 0.000 2.922 53 T HA 0.599 4.948 4.350 -0.002 0.000 0.285 53 T C -1.020 173.753 174.700 0.122 0.000 1.005 53 T CA -0.581 61.522 62.100 0.005 0.000 1.061 53 T CB 1.149 69.978 68.868 -0.065 0.000 1.007 53 T HN 0.523 nan 8.240 nan 0.000 0.502 54 Y N -0.500 119.782 120.300 -0.030 0.000 2.409 54 Y HA 0.777 5.326 4.550 -0.002 0.000 0.343 54 Y C 0.879 176.750 175.900 -0.047 0.000 0.973 54 Y CA -1.463 56.619 58.100 -0.030 0.000 1.064 54 Y CB 1.238 39.672 38.460 -0.043 0.000 1.207 54 Y HN 0.690 nan 8.280 nan 0.000 0.452 55 A N 2.387 125.238 122.820 0.053 0.000 1.929 55 A HA 0.165 4.484 4.320 -0.002 0.000 0.216 55 A C 0.913 178.480 177.584 -0.028 0.000 1.176 55 A CA 1.663 53.680 52.037 -0.034 0.000 0.628 55 A CB -0.751 18.230 19.000 -0.032 0.000 0.816 55 A HN 0.920 nan 8.150 nan 0.000 0.444 56 T N -6.138 108.467 114.554 0.086 0.000 2.883 56 T HA 0.533 4.882 4.350 -0.002 0.000 0.301 56 T C -2.605 172.233 174.700 0.230 0.000 1.158 56 T CA -1.493 60.658 62.100 0.086 0.000 1.007 56 T CB 1.770 70.651 68.868 0.022 0.000 1.186 56 T HN -0.131 nan 8.240 nan 0.000 0.499 57 P HA -0.127 nan 4.420 nan 0.000 0.216 57 P C 1.259 178.569 177.300 0.017 0.000 1.150 57 P CA 1.229 64.422 63.100 0.154 0.000 0.843 57 P CB -0.049 31.697 31.700 0.077 0.000 0.787 58 K N -0.361 120.043 120.400 0.007 0.000 2.442 58 K HA -0.036 4.283 4.320 -0.002 0.000 0.198 58 K C 1.501 178.066 176.600 -0.060 0.000 1.042 58 K CA 1.061 57.328 56.287 -0.033 0.000 0.958 58 K CB -0.710 31.776 32.500 -0.023 0.000 0.766 58 K HN 0.184 nan 8.250 nan 0.000 0.474 59 L N 0.774 121.969 121.223 -0.045 0.000 2.616 59 L HA 0.113 4.451 4.340 -0.002 0.000 0.229 59 L C 2.386 179.115 176.870 -0.235 0.000 1.110 59 L CA 0.087 54.884 54.840 -0.072 0.000 0.884 59 L CB -0.047 42.029 42.059 0.028 0.000 1.115 59 L HN 0.331 nan 8.230 nan 0.000 0.481 60 E N 1.329 121.237 120.200 -0.486 0.000 2.058 60 E HA -0.304 4.045 4.350 -0.002 0.000 0.194 60 E C 2.102 178.398 176.600 -0.506 0.000 0.997 60 E CA 1.525 57.333 56.400 -0.987 0.000 0.801 60 E CB 0.176 29.208 29.700 -1.114 0.000 0.746 60 E HN 0.318 nan 8.360 nan 0.000 0.450 61 K N 0.340 120.553 120.400 -0.311 0.000 2.002 61 K HA -0.235 4.083 4.320 -0.002 0.000 0.209 61 K C 2.421 178.908 176.600 -0.188 0.000 1.048 61 K CA 1.618 57.778 56.287 -0.212 0.000 0.930 61 K CB -0.137 32.272 32.500 -0.152 0.000 0.714 61 K HN -0.077 nan 8.250 nan 0.000 0.438 62 R N 0.453 120.851 120.500 -0.171 0.000 2.083 62 R HA -0.103 4.236 4.340 -0.002 0.000 0.237 62 R C 2.045 178.245 176.300 -0.165 0.000 1.137 62 R CA 1.605 57.615 56.100 -0.150 0.000 0.951 62 R CB -0.520 29.705 30.300 -0.124 0.000 0.851 62 R HN 0.092 nan 8.270 nan 0.000 0.434 63 V N 0.828 120.638 119.914 -0.173 0.000 2.343 63 V HA -0.215 3.903 4.120 -0.002 0.000 0.247 63 V C 2.389 178.341 176.094 -0.236 0.000 1.051 63 V CA 2.065 64.261 62.300 -0.174 0.000 1.036 63 V CB -0.516 31.267 31.823 -0.066 0.000 0.654 63 V HN 0.353 nan 8.190 nan 0.000 0.451 64 R N -0.118 120.255 120.500 -0.212 0.000 2.081 64 R HA -0.187 4.151 4.340 -0.002 0.000 0.235 64 R C 2.336 178.535 176.300 -0.169 0.000 1.131 64 R CA 1.817 57.815 56.100 -0.170 0.000 0.960 64 R CB -0.312 29.897 30.300 -0.152 0.000 0.856 64 R HN 0.634 nan 8.270 nan 0.000 0.436 65 E N 0.519 120.617 120.200 -0.170 0.000 2.051 65 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 65 E C 2.071 178.547 176.600 -0.207 0.000 0.991 65 E CA 1.183 57.486 56.400 -0.162 0.000 0.799 65 E CB -0.160 29.452 29.700 -0.146 0.000 0.748 65 E HN 0.296 nan 8.360 nan 0.000 0.449 66 I N 1.235 121.665 120.570 -0.234 0.000 2.163 66 I HA -0.320 3.848 4.170 -0.002 0.000 0.243 66 I C 2.568 178.460 176.117 -0.376 0.000 1.085 66 I CA 1.158 62.294 61.300 -0.273 0.000 1.347 66 I CB -0.340 37.572 38.000 -0.146 0.000 1.044 66 I HN 0.104 nan 8.210 nan 0.000 0.408 67 A N 0.523 123.058 122.820 -0.475 0.000 1.908 67 A HA -0.293 4.026 4.320 -0.002 0.000 0.218 67 A C 2.384 179.927 177.584 -0.069 0.000 1.181 67 A CA 2.139 53.943 52.037 -0.389 0.000 0.627 67 A CB -0.609 18.194 19.000 -0.329 0.000 0.818 67 A HN 0.390 nan 8.150 nan 0.000 0.445 68 K N -0.660 119.674 120.400 -0.111 0.000 2.057 68 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 68 K C 1.980 178.514 176.600 -0.110 0.000 1.049 68 K CA 1.432 57.680 56.287 -0.066 0.000 0.931 68 K CB -0.596 31.860 32.500 -0.074 0.000 0.714 68 K HN 0.386 nan 8.250 nan 0.000 0.440 69 G N -0.090 108.569 108.800 -0.235 0.000 2.479 69 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.220 69 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.220 69 G C 0.830 175.459 174.900 -0.452 0.000 1.115 69 G CA 0.527 45.416 45.100 -0.353 0.000 0.757 69 G HN 0.285 nan 8.290 nan 0.000 0.560 70 F N 0.276 120.112 119.950 -0.189 0.000 2.664 70 F HA 0.383 4.909 4.527 -0.002 0.000 0.303 70 F C 1.833 177.512 175.800 -0.201 0.000 1.092 70 F CA -0.565 57.180 58.000 -0.425 0.000 1.305 70 F CB 0.287 39.130 39.000 -0.261 0.000 1.054 70 F HN 0.197 nan 8.300 nan 0.000 0.565 71 G N 0.628 109.477 108.800 0.082 0.000 2.147 71 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.244 71 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.244 71 G C 0.261 175.273 174.900 0.188 0.000 1.005 71 G CA 0.396 45.580 45.100 0.140 0.000 0.713 71 G HN 0.471 nan 8.290 nan 0.000 0.515 72 S N -0.125 115.705 115.700 0.217 0.000 2.472 72 S HA 0.567 5.036 4.470 -0.002 0.000 0.303 72 S C 0.697 175.406 174.600 0.182 0.000 1.099 72 S CA 0.273 58.632 58.200 0.265 0.000 1.077 72 S CB 1.327 64.803 63.200 0.460 0.000 1.031 72 S HN 0.468 nan 8.310 nan 0.000 0.487 73 D N 3.664 124.162 120.400 0.163 0.000 2.440 73 D HA 0.132 4.771 4.640 -0.002 0.000 0.216 73 D C -0.013 176.389 176.300 0.170 0.000 1.150 73 D CA -0.065 54.010 54.000 0.126 0.000 0.832 73 D CB -0.231 40.622 40.800 0.089 0.000 0.992 73 D HN 0.417 nan 8.370 nan 0.000 0.502 74 L N 1.270 122.626 121.223 0.222 0.000 2.315 74 L HA 0.453 4.791 4.340 -0.002 0.000 0.278 74 L C -0.843 176.233 176.870 0.344 0.000 1.088 74 L CA -0.687 54.332 54.840 0.299 0.000 0.899 74 L CB 1.225 43.313 42.059 0.048 0.000 1.277 74 L HN -0.169 nan 8.230 nan 0.000 0.431 75 V N 3.552 123.616 119.914 0.250 0.000 2.638 75 V HA 0.536 4.655 4.120 -0.002 0.000 0.306 75 V C -0.503 175.479 176.094 -0.187 0.000 1.052 75 V CA -0.677 61.691 62.300 0.114 0.000 0.885 75 V CB 2.980 34.891 31.823 0.147 0.000 0.999 75 V HN 0.322 nan 8.190 nan 0.000 0.424 76 V N 4.469 124.182 119.914 -0.336 0.000 2.808 76 V HA 0.534 4.653 4.120 -0.002 0.000 0.308 76 V C -0.308 175.378 176.094 -0.680 0.000 1.099 76 V CA -0.800 61.120 62.300 -0.633 0.000 0.920 76 V CB 2.070 33.139 31.823 -1.257 0.000 1.014 76 V HN 0.874 nan 8.190 nan 0.000 0.425 77 K N 4.244 124.090 120.400 -0.923 0.000 2.401 77 K HA 0.284 4.603 4.320 -0.002 0.000 0.278 77 K C -0.923 175.320 176.600 -0.595 0.000 1.018 77 K CA 0.149 55.703 56.287 -1.222 0.000 0.981 77 K CB 0.452 32.479 32.500 -0.789 0.000 0.933 77 K HN 0.820 nan 8.250 nan 0.000 0.477 78 C N 5.458 124.477 119.300 -0.469 0.000 2.982 78 C HA 0.189 4.648 4.460 -0.002 0.000 0.372 78 C C -1.192 173.696 174.990 -0.170 0.000 1.061 78 C CA -0.974 57.894 59.018 -0.250 0.000 1.309 78 C CB 0.339 27.963 27.740 -0.193 0.000 1.766 78 C HN 0.867 nan 8.230 nan 0.000 0.504 79 D N 3.280 123.601 120.400 -0.132 0.000 2.339 79 D HA 0.183 4.821 4.640 -0.002 0.000 0.241 79 D C 1.322 177.594 176.300 -0.046 0.000 1.183 79 D CA -0.066 53.884 54.000 -0.084 0.000 0.859 79 D CB 1.563 42.318 40.800 -0.074 0.000 1.067 79 D HN 0.609 nan 8.370 nan 0.000 0.484 80 V N 2.184 122.084 119.914 -0.023 0.000 3.141 80 V HA -0.108 4.010 4.120 -0.002 0.000 0.265 80 V C 1.815 177.941 176.094 0.054 0.000 1.126 80 V CA 1.445 63.756 62.300 0.018 0.000 1.141 80 V CB -1.008 30.841 31.823 0.044 0.000 0.743 80 V HN 0.525 nan 8.190 nan 0.000 0.492 81 S N 0.388 116.108 115.700 0.035 0.000 2.515 81 S HA 0.184 4.652 4.470 -0.002 0.000 0.231 81 S C 0.668 175.289 174.600 0.035 0.000 0.987 81 S CA 0.274 58.502 58.200 0.046 0.000 0.936 81 S CB -0.755 62.459 63.200 0.023 0.000 0.766 81 S HN 0.622 nan 8.310 nan 0.000 0.528 82 L N 2.154 123.388 121.223 0.019 0.000 2.280 82 L HA 0.422 4.761 4.340 -0.002 0.000 0.287 82 L C 0.334 177.216 176.870 0.020 0.000 1.023 82 L CA -0.746 54.100 54.840 0.010 0.000 0.819 82 L CB 1.315 43.367 42.059 -0.012 0.000 1.212 82 L HN -0.063 nan 8.230 nan 0.000 0.420 83 D N 1.731 122.151 120.400 0.033 0.000 2.149 83 D HA -0.229 4.409 4.640 -0.002 0.000 0.194 83 D C 1.885 178.195 176.300 0.017 0.000 1.001 83 D CA 1.707 55.730 54.000 0.039 0.000 0.849 83 D CB 0.273 41.096 40.800 0.039 0.000 0.939 83 D HN 0.662 nan 8.370 nan 0.000 0.449 84 E N 0.960 121.162 120.200 0.005 0.000 2.110 84 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 84 E C 1.231 177.821 176.600 -0.016 0.000 0.988 84 E CA 1.145 57.542 56.400 -0.004 0.000 0.804 84 E CB -0.425 29.270 29.700 -0.008 0.000 0.745 84 E HN 0.186 nan 8.360 nan 0.000 0.458 85 D N 1.114 121.498 120.400 -0.028 0.000 2.144 85 D HA -0.071 4.568 4.640 -0.002 0.000 0.200 85 D C 2.089 178.362 176.300 -0.045 0.000 0.978 85 D CA 0.833 54.801 54.000 -0.053 0.000 0.833 85 D CB -0.058 40.700 40.800 -0.072 0.000 0.961 85 D HN 0.205 nan 8.370 nan 0.000 0.470 86 I N 0.985 121.543 120.570 -0.021 0.000 2.179 86 I HA -0.202 3.966 4.170 -0.002 0.000 0.242 86 I C 2.059 178.172 176.117 -0.008 0.000 1.088 86 I CA 1.138 62.429 61.300 -0.014 0.000 1.357 86 I CB -0.717 37.283 38.000 0.000 0.000 1.051 86 I HN 0.075 nan 8.210 nan 0.000 0.409 87 K N 0.707 121.107 120.400 -0.000 0.000 2.057 87 K HA -0.218 4.101 4.320 -0.002 0.000 0.207 87 K C 1.854 178.460 176.600 0.010 0.000 1.049 87 K CA 1.600 57.891 56.287 0.006 0.000 0.931 87 K CB -0.475 32.029 32.500 0.008 0.000 0.714 87 K HN 0.258 nan 8.250 nan 0.000 0.440 88 N N 1.481 120.181 118.700 -0.000 0.000 2.166 88 N HA -0.169 4.569 4.740 -0.002 0.000 0.186 88 N C 1.729 177.254 175.510 0.026 0.000 1.019 88 N CA 0.631 53.685 53.050 0.006 0.000 0.856 88 N CB -0.105 38.368 38.487 -0.024 0.000 0.993 88 N HN 0.042 nan 8.380 nan 0.000 0.426 89 L N 1.293 122.513 121.223 -0.004 0.000 2.046 89 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 89 L C 2.185 179.103 176.870 0.080 0.000 1.077 89 L CA 1.825 56.674 54.840 0.014 0.000 0.747 89 L CB -0.854 41.187 42.059 -0.029 0.000 0.896 89 L HN 0.167 nan 8.230 nan 0.000 0.432 90 K N -0.547 119.882 120.400 0.047 0.000 2.032 90 K HA -0.274 4.045 4.320 -0.002 0.000 0.209 90 K C 2.192 178.827 176.600 0.059 0.000 1.048 90 K CA 1.850 58.165 56.287 0.047 0.000 0.927 90 K CB -0.047 32.468 32.500 0.024 0.000 0.712 90 K HN 0.160 nan 8.250 nan 0.000 0.441 91 K N 0.316 120.753 120.400 0.061 0.000 2.032 91 K HA -0.143 4.176 4.320 -0.002 0.000 0.209 91 K C 1.783 178.426 176.600 0.071 0.000 1.048 91 K CA 1.625 57.946 56.287 0.056 0.000 0.927 91 K CB -0.592 31.939 32.500 0.052 0.000 0.712 91 K HN 0.205 nan 8.250 nan 0.000 0.441 92 F N 0.858 120.779 119.950 -0.049 0.000 2.126 92 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 92 F C 1.517 177.254 175.800 -0.106 0.000 1.096 92 F CA 1.450 59.405 58.000 -0.076 0.000 1.255 92 F CB -0.074 38.872 39.000 -0.090 0.000 0.997 92 F HN -0.072 nan 8.300 nan 0.000 0.479 93 L N -0.237 120.990 121.223 0.007 0.000 2.072 93 L HA -0.144 4.194 4.340 -0.002 0.000 0.205 93 L C 2.370 179.219 176.870 -0.036 0.000 1.079 93 L CA 1.336 56.128 54.840 -0.080 0.000 0.752 93 L CB -0.818 41.288 42.059 0.078 0.000 0.906 93 L HN 0.121 nan 8.230 nan 0.000 0.436 94 E N 0.335 120.534 120.200 -0.002 0.000 2.070 94 E HA -0.272 4.076 4.350 -0.002 0.000 0.197 94 E C 2.075 178.658 176.600 -0.029 0.000 1.004 94 E CA 1.638 58.042 56.400 0.007 0.000 0.805 94 E CB -0.024 29.682 29.700 0.011 0.000 0.744 94 E HN 0.518 nan 8.360 nan 0.000 0.451 95 E N 0.009 120.154 120.200 -0.092 0.000 2.107 95 E HA -0.068 4.280 4.350 -0.002 0.000 0.191 95 E C 1.791 178.294 176.600 -0.161 0.000 0.982 95 E CA 0.584 56.915 56.400 -0.115 0.000 0.809 95 E CB 0.120 29.741 29.700 -0.131 0.000 0.756 95 E HN 0.205 nan 8.360 nan 0.000 0.459 96 N N -1.027 117.493 118.700 -0.299 0.000 2.409 96 N HA -0.036 4.703 4.740 -0.002 0.000 0.174 96 N C 0.985 176.454 175.510 -0.070 0.000 1.037 96 N CA 0.641 53.491 53.050 -0.333 0.000 0.898 96 N CB 0.350 38.391 38.487 -0.745 0.000 1.010 96 N HN 0.222 nan 8.380 nan 0.000 0.445 97 W N -0.197 121.025 121.300 -0.131 0.000 3.638 97 W HA 0.327 4.986 4.660 -0.002 0.000 0.226 97 W C 1.497 177.982 176.519 -0.056 0.000 1.065 97 W CA 0.849 58.148 57.345 -0.076 0.000 1.751 97 W CB -0.688 28.736 29.460 -0.060 0.000 0.873 97 W HN 0.133 nan 8.180 nan 0.000 0.786 98 G N 0.755 109.667 108.800 0.188 0.000 2.179 98 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.260 98 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.260 98 G C 0.306 175.256 174.900 0.083 0.000 0.977 98 G CA 1.038 46.196 45.100 0.095 0.000 0.641 98 G HN 0.654 nan 8.290 nan 0.000 0.533 99 S N -1.675 114.094 115.700 0.114 0.000 2.643 99 S HA 0.859 5.328 4.470 -0.002 0.000 0.270 99 S C -1.485 173.154 174.600 0.066 0.000 1.166 99 S CA -0.157 58.074 58.200 0.052 0.000 0.815 99 S CB 2.530 65.724 63.200 -0.010 0.000 1.139 99 S HN 1.713 nan 8.310 nan 0.000 0.472 100 L N 0.580 121.803 121.223 0.000 0.000 2.505 100 L HA 0.633 4.971 4.340 -0.002 0.000 0.259 100 L C -0.827 175.994 176.870 -0.082 0.000 0.952 100 L CA -0.221 54.614 54.840 -0.007 0.000 0.840 100 L CB 2.109 44.218 42.059 0.083 0.000 1.358 100 L HN 0.899 nan 8.230 nan 0.000 0.409 101 D N 3.336 123.666 120.400 -0.116 0.000 2.525 101 D HA 0.331 4.969 4.640 -0.002 0.000 0.248 101 D C -0.044 176.209 176.300 -0.078 0.000 1.000 101 D CA 1.064 54.998 54.000 -0.109 0.000 0.923 101 D CB 1.209 41.922 40.800 -0.145 0.000 1.101 101 D HN 0.327 nan 8.370 nan 0.000 0.493 102 I N 1.200 121.750 120.570 -0.033 0.000 2.686 102 I HA 0.338 4.507 4.170 -0.002 0.000 0.295 102 I C -0.879 175.273 176.117 0.058 0.000 1.114 102 I CA -0.696 60.619 61.300 0.026 0.000 1.038 102 I CB 3.088 41.147 38.000 0.099 0.000 1.238 102 I HN -0.288 nan 8.210 nan 0.000 0.420 103 I N 5.674 126.270 120.570 0.044 0.000 2.406 103 I HA 0.379 4.548 4.170 -0.002 0.000 0.290 103 I C -0.705 175.441 176.117 0.049 0.000 0.999 103 I CA -0.897 60.427 61.300 0.040 0.000 1.124 103 I CB 2.037 40.045 38.000 0.013 0.000 1.289 103 I HN 0.139 nan 8.210 nan 0.000 0.441 104 V N 5.786 125.707 119.914 0.012 0.000 2.333 104 V HA 0.206 4.324 4.120 -0.002 0.000 0.274 104 V C -0.018 176.092 176.094 0.026 0.000 1.028 104 V CA -0.494 61.791 62.300 -0.025 0.000 0.851 104 V CB 0.952 32.655 31.823 -0.200 0.000 1.000 104 V HN 0.632 nan 8.190 nan 0.000 0.456 105 H N 4.233 123.283 119.070 -0.034 0.000 2.623 105 H HA 0.412 4.966 4.556 -0.002 0.000 0.299 105 H C -0.604 174.721 175.328 -0.005 0.000 1.052 105 H CA -0.095 55.942 56.048 -0.019 0.000 1.231 105 H CB 1.426 31.180 29.762 -0.013 0.000 1.389 105 H HN 0.586 nan 8.280 nan 0.000 0.469 106 S N 7.412 122.937 115.700 -0.293 0.000 2.158 106 S HA 0.395 4.864 4.470 -0.002 0.000 0.160 106 S C -0.850 173.596 174.600 -0.257 0.000 1.693 106 S CA -0.586 57.479 58.200 -0.226 0.000 1.251 106 S CB -0.666 62.478 63.200 -0.092 0.000 1.153 106 S HN 0.629 nan 8.310 nan 0.000 0.439 107 I N 2.950 123.270 120.570 -0.416 0.000 2.529 107 I HA 0.650 4.819 4.170 -0.002 0.000 0.284 107 I C -0.548 175.505 176.117 -0.106 0.000 1.088 107 I CA -0.558 60.594 61.300 -0.246 0.000 1.062 107 I CB 1.801 39.636 38.000 -0.275 0.000 1.218 107 I HN 0.537 nan 8.210 nan 0.000 0.442 108 A N 5.800 128.632 122.820 0.019 0.000 2.488 108 A HA 0.815 5.134 4.320 -0.002 0.000 0.295 108 A C -2.020 175.676 177.584 0.186 0.000 1.045 108 A CA -0.464 51.628 52.037 0.091 0.000 0.703 108 A CB 1.609 20.658 19.000 0.081 0.000 1.271 108 A HN 0.658 nan 8.150 nan 0.000 0.400 109 Y N 1.004 121.325 120.300 0.035 0.000 2.474 109 Y HA 0.630 5.178 4.550 -0.002 0.000 0.326 109 Y C -0.868 175.056 175.900 0.040 0.000 1.160 109 Y CA 0.101 58.234 58.100 0.056 0.000 1.056 109 Y CB 1.451 39.931 38.460 0.033 0.000 1.330 109 Y HN 1.536 nan 8.280 nan 0.000 0.447 110 A N 6.024 128.344 122.820 -0.833 0.000 2.515 110 A HA 0.828 5.146 4.320 -0.002 0.000 0.298 110 A C -3.169 173.756 177.584 -1.099 0.000 1.059 110 A CA -2.046 49.483 52.037 -0.846 0.000 0.698 110 A CB 1.658 20.291 19.000 -0.611 0.000 1.289 110 A HN 0.447 nan 8.150 nan 0.000 0.404 111 P HA 0.039 nan 4.420 nan 0.000 0.265 111 P C 0.595 177.764 177.300 -0.218 0.000 1.187 111 P CA 0.029 62.942 63.100 -0.312 0.000 0.766 111 P CB 0.604 32.235 31.700 -0.115 0.000 0.820 112 K N 2.733 123.134 120.400 0.001 0.000 2.209 112 K HA -0.181 4.138 4.320 -0.002 0.000 0.204 112 K C 1.175 177.828 176.600 0.089 0.000 1.048 112 K CA 1.254 57.636 56.287 0.159 0.000 0.940 112 K CB -0.325 32.267 32.500 0.153 0.000 0.729 112 K HN 0.236 nan 8.250 nan 0.000 0.451 113 E N 1.466 121.661 120.200 -0.009 0.000 2.160 113 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 113 E C 1.827 178.371 176.600 -0.094 0.000 0.991 113 E CA 1.065 57.449 56.400 -0.027 0.000 0.810 113 E CB -0.041 29.641 29.700 -0.030 0.000 0.742 113 E HN 0.435 nan 8.360 nan 0.000 0.466 114 E N -0.249 119.793 120.200 -0.264 0.000 2.265 114 E HA -0.139 4.210 4.350 -0.002 0.000 0.196 114 E C 1.667 178.022 176.600 -0.407 0.000 0.996 114 E CA 0.582 56.740 56.400 -0.403 0.000 0.832 114 E CB -0.344 28.989 29.700 -0.611 0.000 0.756 114 E HN 0.345 nan 8.360 nan 0.000 0.491 115 F N 0.987 120.925 119.950 -0.019 0.000 2.789 115 F HA 0.121 4.646 4.527 -0.003 0.000 0.300 115 F C 0.893 176.746 175.800 0.088 0.000 1.132 115 F CA 0.148 58.166 58.000 0.029 0.000 1.404 115 F CB 0.011 39.012 39.000 0.002 0.000 1.114 115 F HN -0.277 nan 8.300 nan 0.000 0.584 116 K N 0.448 120.950 120.400 0.169 0.000 2.218 116 K HA 0.463 4.781 4.320 -0.002 0.000 0.276 116 K C 0.936 177.621 176.600 0.141 0.000 1.022 116 K CA 0.335 56.704 56.287 0.136 0.000 0.946 116 K CB 0.659 33.201 32.500 0.070 0.000 1.000 116 K HN 0.225 nan 8.250 nan 0.000 0.468 117 G N 1.581 110.491 108.800 0.184 0.000 2.552 117 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.265 117 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.265 117 G C 0.120 175.092 174.900 0.120 0.000 1.234 117 G CA -0.447 44.735 45.100 0.137 0.000 0.944 117 G HN 0.871 nan 8.290 nan 0.000 0.568 118 G N -2.744 106.088 108.800 0.053 0.000 2.932 118 G HA2 0.661 4.619 3.960 -0.002 0.000 0.283 118 G HA3 0.661 4.619 3.960 -0.002 0.000 0.283 118 G C 1.088 176.000 174.900 0.021 0.000 1.336 118 G CA 0.664 45.778 45.100 0.024 0.000 1.056 118 G HN 1.380 nan 8.290 nan 0.000 0.522 119 V N 0.359 120.285 119.914 0.020 0.000 2.380 119 V HA -0.199 3.920 4.120 -0.002 0.000 0.251 119 V C 2.683 178.781 176.094 0.007 0.000 1.063 119 V CA 1.919 64.230 62.300 0.018 0.000 1.055 119 V CB -0.666 31.176 31.823 0.033 0.000 0.657 119 V HN 0.616 nan 8.190 nan 0.000 0.455 120 I N 0.019 120.591 120.570 0.003 0.000 2.502 120 I HA -0.262 3.907 4.170 -0.002 0.000 0.258 120 I C 1.641 177.752 176.117 -0.010 0.000 1.172 120 I CA 1.659 62.956 61.300 -0.006 0.000 1.430 120 I CB -0.114 37.884 38.000 -0.004 0.000 1.086 120 I HN 0.392 nan 8.210 nan 0.000 0.440 121 D N 0.286 120.683 120.400 -0.005 0.000 2.339 121 D HA 0.047 4.685 4.640 -0.002 0.000 0.217 121 D C 0.467 176.755 176.300 -0.019 0.000 1.050 121 D CA 0.221 54.216 54.000 -0.008 0.000 0.856 121 D CB 0.057 40.859 40.800 0.004 0.000 0.922 121 D HN 0.264 nan 8.370 nan 0.000 0.518 122 T N 1.480 116.022 114.554 -0.021 0.000 2.867 122 T HA 0.118 4.467 4.350 -0.002 0.000 0.297 122 T C 0.872 175.562 174.700 -0.018 0.000 0.989 122 T CA -0.137 61.951 62.100 -0.021 0.000 1.159 122 T CB 0.852 69.734 68.868 0.024 0.000 0.928 122 T HN 0.055 nan 8.240 nan 0.000 0.538 123 S N 3.377 119.067 115.700 -0.017 0.000 2.592 123 S HA 0.274 4.743 4.470 -0.002 0.000 0.271 123 S C 1.345 175.957 174.600 0.020 0.000 1.326 123 S CA -0.989 57.205 58.200 -0.010 0.000 1.024 123 S CB 1.225 64.417 63.200 -0.014 0.000 0.921 123 S HN 0.763 nan 8.310 nan 0.000 0.527 124 R N 0.626 121.126 120.500 0.000 0.000 2.083 124 R HA -0.163 4.176 4.340 -0.002 0.000 0.237 124 R C 2.183 178.530 176.300 0.079 0.000 1.137 124 R CA 2.036 58.144 56.100 0.014 0.000 0.951 124 R CB -0.558 29.729 30.300 -0.022 0.000 0.851 124 R HN 0.899 nan 8.270 nan 0.000 0.434 125 E N -0.521 119.706 120.200 0.045 0.000 2.077 125 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 125 E C 1.764 178.393 176.600 0.048 0.000 0.989 125 E CA 1.752 58.180 56.400 0.046 0.000 0.800 125 E CB -0.551 29.164 29.700 0.026 0.000 0.746 125 E HN 0.459 nan 8.360 nan 0.000 0.452 126 G N -0.231 108.585 108.800 0.026 0.000 2.418 126 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.217 126 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.217 126 G C 1.539 176.427 174.900 -0.020 0.000 1.158 126 G CA 0.739 45.823 45.100 -0.027 0.000 0.771 126 G HN 0.396 nan 8.290 nan 0.000 0.545 127 F N 1.473 121.367 119.950 -0.094 0.000 2.069 127 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 127 F C 2.643 178.414 175.800 -0.048 0.000 1.113 127 F CA 2.281 60.233 58.000 -0.079 0.000 1.214 127 F CB -0.083 38.879 39.000 -0.063 0.000 0.978 127 F HN 0.110 nan 8.300 nan 0.000 0.474 128 K N 0.617 121.133 120.400 0.193 0.000 2.032 128 K HA -0.214 4.104 4.320 -0.002 0.000 0.209 128 K C 2.125 178.713 176.600 -0.019 0.000 1.048 128 K CA 2.239 58.580 56.287 0.090 0.000 0.927 128 K CB -0.445 32.116 32.500 0.102 0.000 0.712 128 K HN 0.415 nan 8.250 nan 0.000 0.441 129 I N 0.985 121.554 120.570 -0.002 0.000 2.179 129 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 129 I C 2.559 178.672 176.117 -0.006 0.000 1.088 129 I CA 1.227 62.543 61.300 0.027 0.000 1.357 129 I CB -0.434 37.614 38.000 0.079 0.000 1.051 129 I HN 0.264 nan 8.210 nan 0.000 0.409 130 A N 0.919 123.669 122.820 -0.116 0.000 1.873 130 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 130 A C 2.338 179.831 177.584 -0.153 0.000 1.193 130 A CA 1.903 53.839 52.037 -0.169 0.000 0.629 130 A CB -0.536 18.288 19.000 -0.294 0.000 0.826 130 A HN 0.314 nan 8.150 nan 0.000 0.447 131 M N -0.627 118.812 119.600 -0.269 0.000 2.132 131 M HA -0.118 4.361 4.480 -0.002 0.000 0.263 131 M C 1.800 178.083 176.300 -0.030 0.000 1.065 131 M CA 1.970 57.145 55.300 -0.208 0.000 1.122 131 M CB -1.613 30.782 32.600 -0.342 0.000 1.365 131 M HN 0.610 nan 8.290 nan 0.000 0.411 132 D N 0.646 121.044 120.400 -0.002 0.000 2.097 132 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 132 D C 1.876 178.262 176.300 0.143 0.000 0.984 132 D CA 1.114 55.166 54.000 0.086 0.000 0.826 132 D CB 0.238 41.064 40.800 0.043 0.000 0.973 132 D HN 0.133 nan 8.370 nan 0.000 0.460 133 I N 0.287 120.925 120.570 0.113 0.000 2.233 133 I HA -0.108 4.061 4.170 -0.002 0.000 0.243 133 I C 2.213 178.417 176.117 0.145 0.000 1.093 133 I CA 0.933 62.313 61.300 0.134 0.000 1.380 133 I CB -1.188 36.912 38.000 0.167 0.000 1.067 133 I HN 0.017 nan 8.210 nan 0.000 0.413 134 S N -0.050 115.719 115.700 0.117 0.000 2.470 134 S HA 0.062 4.530 4.470 -0.002 0.000 0.225 134 S C 1.867 176.567 174.600 0.166 0.000 1.006 134 S CA 0.463 58.739 58.200 0.126 0.000 0.934 134 S CB 0.385 63.626 63.200 0.069 0.000 0.778 134 S HN 0.254 nan 8.310 nan 0.000 0.517 135 V N -1.237 118.750 119.914 0.122 0.000 3.161 135 V HA 0.152 4.271 4.120 -0.002 0.000 0.221 135 V C 1.503 177.631 176.094 0.057 0.000 1.296 135 V CA 0.047 62.399 62.300 0.087 0.000 1.306 135 V CB -0.883 30.975 31.823 0.057 0.000 1.171 135 V HN 0.368 nan 8.190 nan 0.000 0.513 136 Y N 2.885 123.187 120.300 0.002 0.000 2.207 136 Y HA -0.272 4.277 4.550 -0.002 0.000 0.287 136 Y C 2.833 178.728 175.900 -0.009 0.000 1.156 136 Y CA 1.824 59.919 58.100 -0.009 0.000 1.182 136 Y CB -0.290 38.167 38.460 -0.005 0.000 0.979 136 Y HN 0.395 nan 8.280 nan 0.000 0.521 137 S N -0.157 115.538 115.700 -0.008 0.000 2.387 137 S HA -0.271 4.198 4.470 -0.002 0.000 0.230 137 S C 1.982 176.454 174.600 -0.214 0.000 1.035 137 S CA 1.484 59.661 58.200 -0.037 0.000 1.014 137 S CB -1.186 62.115 63.200 0.168 0.000 0.836 137 S HN 0.475 nan 8.310 nan 0.000 0.466 138 L N 1.593 122.589 121.223 -0.379 0.000 2.046 138 L HA 0.114 4.452 4.340 -0.002 0.000 0.208 138 L C 2.262 178.899 176.870 -0.389 0.000 1.077 138 L CA 1.486 55.957 54.840 -0.615 0.000 0.747 138 L CB -0.647 40.977 42.059 -0.724 0.000 0.896 138 L HN 0.370 nan 8.230 nan 0.000 0.432 139 I N -0.418 119.905 120.570 -0.411 0.000 2.163 139 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 139 I C 2.594 178.466 176.117 -0.408 0.000 1.085 139 I CA 1.297 62.362 61.300 -0.392 0.000 1.347 139 I CB -0.694 37.025 38.000 -0.468 0.000 1.044 139 I HN 0.371 nan 8.210 nan 0.000 0.408 140 A N 0.871 123.335 122.820 -0.594 0.000 1.877 140 A HA -0.150 4.168 4.320 -0.002 0.000 0.216 140 A C 2.298 179.776 177.584 -0.177 0.000 1.186 140 A CA 1.411 53.239 52.037 -0.349 0.000 0.620 140 A CB -0.868 17.962 19.000 -0.283 0.000 0.822 140 A HN 0.362 nan 8.150 nan 0.000 0.443 141 L N -0.774 120.348 121.223 -0.167 0.000 2.017 141 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 141 L C 2.846 179.656 176.870 -0.100 0.000 1.073 141 L CA 1.822 56.603 54.840 -0.098 0.000 0.745 141 L CB -0.922 41.098 42.059 -0.065 0.000 0.894 141 L HN 0.352 nan 8.230 nan 0.000 0.432 142 T N -0.867 113.608 114.554 -0.132 0.000 2.674 142 T HA -0.255 4.094 4.350 -0.002 0.000 0.265 142 T C 1.974 176.617 174.700 -0.094 0.000 1.039 142 T CA 1.593 63.627 62.100 -0.109 0.000 1.150 142 T CB -0.248 68.554 68.868 -0.109 0.000 0.864 142 T HN 0.263 nan 8.240 nan 0.000 0.427 143 R N 0.896 121.339 120.500 -0.095 0.000 2.080 143 R HA -0.170 4.168 4.340 -0.002 0.000 0.236 143 R C 2.403 178.667 176.300 -0.061 0.000 1.137 143 R CA 1.968 58.027 56.100 -0.069 0.000 0.943 143 R CB -0.226 30.042 30.300 -0.054 0.000 0.846 143 R HN 0.264 nan 8.270 nan 0.000 0.431 144 E N 0.212 120.379 120.200 -0.055 0.000 2.106 144 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 144 E C 1.737 178.315 176.600 -0.036 0.000 0.984 144 E CA 1.174 57.553 56.400 -0.036 0.000 0.806 144 E CB 0.057 29.742 29.700 -0.026 0.000 0.750 144 E HN 0.455 nan 8.360 nan 0.000 0.458 145 L N -0.300 120.894 121.223 -0.048 0.000 2.554 145 L HA 0.098 4.437 4.340 -0.002 0.000 0.225 145 L C 1.870 178.694 176.870 -0.077 0.000 1.104 145 L CA -0.197 54.618 54.840 -0.042 0.000 0.866 145 L CB -0.039 42.004 42.059 -0.028 0.000 1.047 145 L HN 0.158 nan 8.230 nan 0.000 0.468 146 L N 1.250 122.409 121.223 -0.105 0.000 2.013 146 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 146 L C -0.339 176.461 176.870 -0.116 0.000 1.073 146 L CA 2.295 57.044 54.840 -0.152 0.000 0.753 146 L CB -1.209 40.752 42.059 -0.163 0.000 0.890 146 L HN 0.116 nan 8.230 nan 0.000 0.432 147 P HA -0.209 nan 4.420 nan 0.000 0.216 147 P C 2.001 179.291 177.300 -0.015 0.000 1.150 147 P CA 1.465 64.540 63.100 -0.041 0.000 0.843 147 P CB -0.065 31.619 31.700 -0.027 0.000 0.787 148 L N -2.207 119.005 121.223 -0.018 0.000 2.265 148 L HA -0.112 4.226 4.340 -0.002 0.000 0.215 148 L C 2.228 179.089 176.870 -0.015 0.000 1.117 148 L CA 1.274 56.115 54.840 0.002 0.000 0.782 148 L CB -0.664 41.410 42.059 0.025 0.000 0.914 148 L HN 0.033 nan 8.230 nan 0.000 0.441 149 M N -1.066 118.495 119.600 -0.065 0.000 2.561 149 M HA 0.010 4.488 4.480 -0.002 0.000 0.238 149 M C 0.529 176.884 176.300 0.092 0.000 1.131 149 M CA 0.004 55.244 55.300 -0.100 0.000 1.046 149 M CB -0.010 32.316 32.600 -0.458 0.000 1.532 149 M HN -0.007 nan 8.290 nan 0.000 0.497 150 E N 0.998 121.261 120.200 0.106 0.000 2.465 150 E HA 0.102 4.451 4.350 -0.002 0.000 0.260 150 E C 1.135 177.805 176.600 0.116 0.000 0.980 150 E CA 1.394 57.887 56.400 0.155 0.000 0.927 150 E CB 0.152 29.908 29.700 0.093 0.000 0.934 150 E HN 0.459 nan 8.360 nan 0.000 0.459 151 G N 4.779 113.644 108.800 0.108 0.000 2.166 151 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.260 151 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.260 151 G C 0.940 175.873 174.900 0.054 0.000 0.986 151 G CA 0.580 45.711 45.100 0.052 0.000 0.683 151 G HN 0.522 nan 8.290 nan 0.000 0.527 152 R N 0.080 120.648 120.500 0.114 0.000 2.308 152 R HA 0.102 4.441 4.340 -0.002 0.000 0.202 152 R C 0.882 177.233 176.300 0.086 0.000 0.898 152 R CA 0.299 56.442 56.100 0.072 0.000 1.046 152 R CB -0.277 30.045 30.300 0.036 0.000 1.026 152 R HN 0.451 nan 8.270 nan 0.000 0.512 153 N N 1.258 120.045 118.700 0.146 0.000 2.608 153 N HA -0.133 4.605 4.740 -0.002 0.000 0.273 153 N C 0.045 175.667 175.510 0.185 0.000 1.133 153 N CA 1.227 54.356 53.050 0.132 0.000 0.726 153 N CB -1.123 37.379 38.487 0.025 0.000 0.890 153 N HN 0.380 nan 8.380 nan 0.000 0.548 154 G N -0.620 108.422 108.800 0.402 0.000 2.580 154 G HA2 0.766 4.725 3.960 -0.002 0.000 0.278 154 G HA3 0.766 4.725 3.960 -0.002 0.000 0.278 154 G C -0.395 174.537 174.900 0.054 0.000 1.212 154 G CA 0.163 45.305 45.100 0.070 0.000 0.939 154 G HN 0.626 nan 8.290 nan 0.000 0.513 155 A N -0.562 122.248 122.820 -0.016 0.000 2.455 155 A HA 0.717 5.036 4.320 -0.002 0.000 0.300 155 A C -0.883 176.701 177.584 -0.001 0.000 1.040 155 A CA -0.537 51.496 52.037 -0.005 0.000 0.697 155 A CB 1.226 20.208 19.000 -0.030 0.000 1.265 155 A HN 0.595 nan 8.150 nan 0.000 0.407 156 I N 1.455 122.031 120.570 0.010 0.000 2.569 156 I HA 0.651 4.820 4.170 -0.002 0.000 0.296 156 I C -0.714 175.427 176.117 0.040 0.000 1.028 156 I CA -1.120 60.192 61.300 0.020 0.000 1.082 156 I CB 2.074 40.071 38.000 -0.005 0.000 1.264 156 I HN 0.425 nan 8.210 nan 0.000 0.429 157 V N 4.676 124.627 119.914 0.063 0.000 2.709 157 V HA 0.641 4.759 4.120 -0.002 0.000 0.308 157 V C -0.622 175.528 176.094 0.092 0.000 1.062 157 V CA 0.007 62.350 62.300 0.071 0.000 0.901 157 V CB 2.358 34.231 31.823 0.084 0.000 1.003 157 V HN 0.866 nan 8.190 nan 0.000 0.425 158 T N 5.918 120.534 114.554 0.104 0.000 2.907 158 T HA 0.669 5.017 4.350 -0.002 0.000 0.290 158 T C -1.568 173.199 174.700 0.113 0.000 1.066 158 T CA -0.652 61.546 62.100 0.164 0.000 1.012 158 T CB 1.438 70.453 68.868 0.245 0.000 1.184 158 T HN 0.506 nan 8.240 nan 0.000 0.522 159 L N 2.601 123.893 121.223 0.115 0.000 2.329 159 L HA 0.671 5.009 4.340 -0.002 0.000 0.279 159 L C 0.296 177.240 176.870 0.124 0.000 1.014 159 L CA -0.307 54.588 54.840 0.092 0.000 0.814 159 L CB 1.472 43.568 42.059 0.062 0.000 1.257 159 L HN 0.746 nan 8.230 nan 0.000 0.424 160 S N 2.365 118.142 115.700 0.127 0.000 2.851 160 S HA 0.773 5.241 4.470 -0.002 0.000 0.317 160 S C -1.770 172.979 174.600 0.248 0.000 1.144 160 S CA -0.293 58.012 58.200 0.175 0.000 0.862 160 S CB 1.912 65.183 63.200 0.118 0.000 1.259 160 S HN 0.448 nan 8.310 nan 0.000 0.564 161 Y N -0.037 120.327 120.300 0.106 0.000 2.581 161 Y HA 0.389 4.938 4.550 -0.002 0.000 0.337 161 Y C -0.075 175.900 175.900 0.125 0.000 1.108 161 Y CA -0.851 57.285 58.100 0.060 0.000 1.033 161 Y CB 0.631 39.037 38.460 -0.089 0.000 1.318 161 Y HN 0.750 nan 8.280 nan 0.000 0.459 162 Y N 2.988 122.760 120.300 -0.880 0.000 2.365 162 Y HA -0.061 4.487 4.550 -0.002 0.000 0.287 162 Y C 1.979 177.621 175.900 -0.429 0.000 1.162 162 Y CA 2.293 60.065 58.100 -0.546 0.000 1.260 162 Y CB -0.469 37.690 38.460 -0.502 0.000 0.976 162 Y HN 0.861 nan 8.280 nan 0.000 0.548 163 G N -0.803 107.631 108.800 -0.610 0.000 2.535 163 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.218 163 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.218 163 G C 1.802 176.769 174.900 0.113 0.000 1.122 163 G CA 0.690 45.730 45.100 -0.101 0.000 0.769 163 G HN 0.555 nan 8.290 nan 0.000 0.549 164 A N 1.213 124.088 122.820 0.092 0.000 1.969 164 A HA 0.017 4.335 4.320 -0.002 0.000 0.218 164 A C 2.193 179.784 177.584 0.011 0.000 1.169 164 A CA 1.789 53.887 52.037 0.103 0.000 0.635 164 A CB -0.166 18.905 19.000 0.117 0.000 0.810 164 A HN 0.592 nan 8.150 nan 0.000 0.445 165 E N -1.785 118.350 120.200 -0.108 0.000 2.372 165 E HA 0.167 4.515 4.350 -0.002 0.000 0.201 165 E C -0.051 176.410 176.600 -0.232 0.000 0.938 165 E CA -0.035 56.281 56.400 -0.140 0.000 0.944 165 E CB 0.222 29.862 29.700 -0.100 0.000 0.937 165 E HN 0.164 nan 8.360 nan 0.000 0.495 166 K N 1.236 121.402 120.400 -0.390 0.000 2.444 166 K HA 0.427 4.746 4.320 -0.002 0.000 0.252 166 K C -0.680 175.826 176.600 -0.156 0.000 0.993 166 K CA -1.099 55.000 56.287 -0.313 0.000 0.847 166 K CB 2.714 34.906 32.500 -0.513 0.000 1.340 166 K HN -0.129 nan 8.250 nan 0.000 0.446 167 V N 1.951 121.830 119.914 -0.059 0.000 2.446 167 V HA 0.089 4.208 4.120 -0.002 0.000 0.276 167 V C -0.072 176.052 176.094 0.050 0.000 1.030 167 V CA -0.436 61.874 62.300 0.018 0.000 1.033 167 V CB 0.757 32.594 31.823 0.023 0.000 0.993 167 V HN 0.321 nan 8.190 nan 0.000 0.477 168 V N 8.564 128.545 119.914 0.112 0.000 2.313 168 V HA 0.304 4.423 4.120 -0.002 0.000 0.278 168 V C -2.148 174.056 176.094 0.183 0.000 1.017 168 V CA -1.922 60.475 62.300 0.162 0.000 0.823 168 V CB 1.433 33.381 31.823 0.208 0.000 1.010 168 V HN 0.743 nan 8.190 nan 0.000 0.443 169 P HA 0.094 nan 4.420 nan 0.000 0.264 169 P C 0.475 177.791 177.300 0.027 0.000 1.183 169 P CA 0.627 63.702 63.100 -0.042 0.000 0.763 169 P CB 0.136 31.764 31.700 -0.120 0.000 0.807 170 H N -0.475 118.706 119.070 0.186 0.000 4.123 170 H HA -0.244 4.311 4.556 -0.002 0.000 0.146 170 H C 1.010 176.548 175.328 0.349 0.000 0.800 170 H CA 1.467 57.647 56.048 0.221 0.000 1.256 170 H CB -1.959 27.898 29.762 0.158 0.000 0.848 170 H HN 0.522 nan 8.280 nan 0.000 0.462 171 Y N 2.425 122.887 120.300 0.270 0.000 2.314 171 Y HA -0.167 4.382 4.550 -0.002 0.000 0.293 171 Y C 1.455 177.568 175.900 0.354 0.000 1.129 171 Y CA 1.679 59.958 58.100 0.297 0.000 1.201 171 Y CB 0.203 38.819 38.460 0.260 0.000 0.999 171 Y HN 0.327 nan 8.280 nan 0.000 0.541 172 N N -0.910 117.942 118.700 0.253 0.000 1.194 172 N HA -0.358 4.381 4.740 -0.002 0.000 0.131 172 N C 1.234 176.739 175.510 -0.008 0.000 0.688 172 N CA 1.953 55.062 53.050 0.098 0.000 0.927 172 N CB -1.588 36.939 38.487 0.067 0.000 1.224 172 N HN 0.254 nan 8.380 nan 0.000 0.529 173 V N 0.270 120.111 119.914 -0.122 0.000 2.568 173 V HA -0.174 3.945 4.120 -0.002 0.000 0.253 173 V C 2.342 178.326 176.094 -0.183 0.000 1.072 173 V CA 2.541 64.759 62.300 -0.137 0.000 1.084 173 V CB -0.408 31.298 31.823 -0.196 0.000 0.676 173 V HN 0.510 nan 8.190 nan 0.000 0.469 174 M N 0.820 120.250 119.600 -0.282 0.000 2.296 174 M HA 0.056 4.535 4.480 -0.002 0.000 0.265 174 M C 1.903 178.035 176.300 -0.279 0.000 1.064 174 M CA 1.789 56.839 55.300 -0.416 0.000 1.109 174 M CB -1.182 30.937 32.600 -0.802 0.000 1.396 174 M HN 0.326 nan 8.290 nan 0.000 0.430 175 G N -0.310 108.429 108.800 -0.102 0.000 2.408 175 G HA2 -0.126 3.832 3.960 -0.002 0.000 0.217 175 G HA3 -0.126 3.832 3.960 -0.002 0.000 0.217 175 G C 1.539 176.531 174.900 0.153 0.000 1.150 175 G CA 0.916 46.193 45.100 0.294 0.000 0.776 175 G HN 0.525 nan 8.290 nan 0.000 0.542 176 I N 1.306 121.920 120.570 0.073 0.000 2.202 176 I HA -0.107 4.061 4.170 -0.002 0.000 0.242 176 I C 3.289 179.422 176.117 0.028 0.000 1.091 176 I CA 0.927 62.266 61.300 0.064 0.000 1.368 176 I CB -0.263 37.790 38.000 0.087 0.000 1.058 176 I HN 0.216 nan 8.210 nan 0.000 0.410 177 A N 0.864 123.664 122.820 -0.034 0.000 1.908 177 A HA -0.199 4.119 4.320 -0.002 0.000 0.218 177 A C 2.284 179.898 177.584 0.049 0.000 1.181 177 A CA 1.581 53.594 52.037 -0.040 0.000 0.627 177 A CB -0.347 18.603 19.000 -0.083 0.000 0.818 177 A HN 0.206 nan 8.150 nan 0.000 0.445 178 K N -0.109 120.359 120.400 0.113 0.000 2.097 178 K HA 0.046 4.365 4.320 -0.002 0.000 0.205 178 K C 2.233 178.911 176.600 0.131 0.000 1.050 178 K CA 1.215 57.602 56.287 0.167 0.000 0.938 178 K CB -0.873 31.801 32.500 0.290 0.000 0.718 178 K HN 0.453 nan 8.250 nan 0.000 0.442 179 A N 1.640 124.530 122.820 0.116 0.000 1.908 179 A HA -0.117 4.201 4.320 -0.002 0.000 0.218 179 A C 2.437 180.072 177.584 0.085 0.000 1.181 179 A CA 2.176 54.269 52.037 0.093 0.000 0.627 179 A CB -0.648 18.402 19.000 0.083 0.000 0.818 179 A HN 0.290 nan 8.150 nan 0.000 0.445 180 A N -0.625 122.240 122.820 0.074 0.000 1.902 180 A HA -0.045 4.273 4.320 -0.002 0.000 0.217 180 A C 2.141 179.769 177.584 0.073 0.000 1.181 180 A CA 1.733 53.810 52.037 0.066 0.000 0.623 180 A CB -0.626 18.398 19.000 0.040 0.000 0.818 180 A HN 0.663 nan 8.150 nan 0.000 0.443 181 L N 0.150 121.420 121.223 0.078 0.000 2.017 181 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 181 L C 2.229 179.150 176.870 0.085 0.000 1.073 181 L CA 2.475 57.364 54.840 0.083 0.000 0.745 181 L CB -0.585 41.538 42.059 0.108 0.000 0.894 181 L HN 0.531 nan 8.230 nan 0.000 0.432 182 E N -1.403 118.850 120.200 0.089 0.000 2.110 182 E HA -0.211 4.137 4.350 -0.002 0.000 0.193 182 E C 2.261 178.917 176.600 0.094 0.000 0.988 182 E CA 1.211 57.659 56.400 0.080 0.000 0.804 182 E CB -0.205 29.538 29.700 0.071 0.000 0.745 182 E HN 0.517 nan 8.360 nan 0.000 0.458 183 S N -0.013 115.757 115.700 0.117 0.000 2.382 183 S HA -0.147 4.322 4.470 -0.002 0.000 0.228 183 S C 2.043 176.794 174.600 0.251 0.000 1.027 183 S CA 1.631 59.940 58.200 0.181 0.000 0.991 183 S CB -0.260 63.050 63.200 0.184 0.000 0.823 183 S HN 0.221 nan 8.310 nan 0.000 0.469 184 T N 1.715 116.366 114.554 0.162 0.000 2.746 184 T HA -0.069 4.279 4.350 -0.002 0.000 0.267 184 T C 1.833 176.613 174.700 0.134 0.000 1.039 184 T CA 1.469 63.652 62.100 0.138 0.000 1.142 184 T CB -0.550 68.351 68.868 0.055 0.000 0.866 184 T HN 0.267 nan 8.240 nan 0.000 0.444 185 V N 1.592 121.562 119.914 0.094 0.000 2.282 185 V HA -0.250 3.869 4.120 -0.002 0.000 0.249 185 V C 2.654 178.796 176.094 0.080 0.000 1.057 185 V CA 1.762 64.104 62.300 0.070 0.000 1.032 185 V CB -0.587 31.269 31.823 0.054 0.000 0.645 185 V HN 0.413 nan 8.190 nan 0.000 0.447 186 R N -1.341 119.206 120.500 0.079 0.000 2.080 186 R HA -0.181 4.158 4.340 -0.002 0.000 0.236 186 R C 2.332 178.627 176.300 -0.008 0.000 1.137 186 R CA 2.172 58.276 56.100 0.007 0.000 0.943 186 R CB -0.556 29.706 30.300 -0.063 0.000 0.846 186 R HN 0.521 nan 8.270 nan 0.000 0.431 187 Y N 0.940 121.277 120.300 0.063 0.000 2.181 187 Y HA -0.169 4.380 4.550 -0.002 0.000 0.288 187 Y C 2.293 178.276 175.900 0.138 0.000 1.146 187 Y CA 1.192 59.349 58.100 0.094 0.000 1.164 187 Y CB -0.251 38.248 38.460 0.065 0.000 0.982 187 Y HN 0.003 nan 8.280 nan 0.000 0.515 188 L N -1.028 120.330 121.223 0.225 0.000 2.083 188 L HA -0.248 4.091 4.340 -0.002 0.000 0.209 188 L C 2.672 179.614 176.870 0.121 0.000 1.083 188 L CA 0.973 55.898 54.840 0.142 0.000 0.752 188 L CB -0.806 41.295 42.059 0.070 0.000 0.899 188 L HN 0.242 nan 8.230 nan 0.000 0.433 189 A N -0.452 122.433 122.820 0.108 0.000 1.883 189 A HA -0.314 4.005 4.320 -0.002 0.000 0.217 189 A C 2.194 179.842 177.584 0.106 0.000 1.186 189 A CA 1.845 53.934 52.037 0.087 0.000 0.624 189 A CB -0.980 18.058 19.000 0.064 0.000 0.822 189 A HN 0.483 nan 8.150 nan 0.000 0.444 190 Y N 1.282 121.583 120.300 0.002 0.000 2.128 190 Y HA -0.254 4.295 4.550 -0.002 0.000 0.284 190 Y C 1.937 177.861 175.900 0.040 0.000 1.154 190 Y CA 2.123 60.223 58.100 0.000 0.000 1.149 190 Y CB -0.274 38.166 38.460 -0.033 0.000 0.976 190 Y HN 0.373 nan 8.280 nan 0.000 0.505 191 D N 0.329 120.762 120.400 0.056 0.000 2.097 191 D HA -0.192 4.447 4.640 -0.002 0.000 0.195 191 D C 2.162 178.474 176.300 0.020 0.000 0.989 191 D CA 2.234 56.234 54.000 0.000 0.000 0.827 191 D CB -0.524 40.344 40.800 0.114 0.000 0.966 191 D HN 0.677 nan 8.370 nan 0.000 0.456 192 I N -2.187 118.426 120.570 0.073 0.000 3.419 192 I HA 0.225 4.394 4.170 -0.002 0.000 0.286 192 I C 2.032 178.204 176.117 0.092 0.000 1.268 192 I CA 0.287 61.682 61.300 0.159 0.000 1.414 192 I CB -0.013 38.090 38.000 0.172 0.000 1.074 192 I HN -0.202 nan 8.210 nan 0.000 0.457 193 A N 2.583 125.399 122.820 -0.007 0.000 1.978 193 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 193 A C 2.292 179.794 177.584 -0.138 0.000 1.170 193 A CA 1.695 53.692 52.037 -0.065 0.000 0.636 193 A CB -0.549 18.413 19.000 -0.064 0.000 0.810 193 A HN 0.531 nan 8.150 nan 0.000 0.448 194 K N -1.184 119.105 120.400 -0.185 0.000 2.211 194 K HA -0.168 4.151 4.320 -0.002 0.000 0.204 194 K C 0.978 177.311 176.600 -0.445 0.000 1.047 194 K CA 1.636 57.733 56.287 -0.316 0.000 0.935 194 K CB -0.256 32.009 32.500 -0.392 0.000 0.728 194 K HN 0.738 nan 8.250 nan 0.000 0.452 195 H N -1.548 117.405 119.070 -0.195 0.000 2.594 195 H HA 0.198 4.753 4.556 -0.002 0.000 0.279 195 H C 0.814 175.758 175.328 -0.640 0.000 1.042 195 H CA 0.361 56.231 56.048 -0.298 0.000 1.177 195 H CB 1.253 30.925 29.762 -0.151 0.000 1.524 195 H HN 0.353 nan 8.280 nan 0.000 0.537 196 G N 0.493 109.053 108.800 -0.400 0.000 2.141 196 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.231 196 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.231 196 G C -0.267 174.445 174.900 -0.314 0.000 0.984 196 G CA -0.259 44.627 45.100 -0.357 0.000 0.660 196 G HN 0.430 nan 8.290 nan 0.000 0.525 197 H N -0.201 118.880 119.070 0.019 0.000 2.595 197 H HA 0.752 5.307 4.556 -0.002 0.000 0.346 197 H C 0.595 175.922 175.328 -0.002 0.000 1.181 197 H CA -0.370 55.681 56.048 0.005 0.000 1.242 197 H CB 1.090 30.858 29.762 0.011 0.000 1.652 197 H HN 0.353 nan 8.280 nan 0.000 0.548 198 R N 0.551 121.129 120.500 0.129 0.000 2.807 198 R HA 0.662 5.001 4.340 -0.002 0.000 0.276 198 R C -0.743 175.585 176.300 0.046 0.000 0.979 198 R CA -0.867 55.268 56.100 0.059 0.000 0.928 198 R CB 2.657 32.968 30.300 0.018 0.000 1.191 198 R HN 0.547 nan 8.270 nan 0.000 0.471 199 I N 1.237 121.829 120.570 0.036 0.000 2.644 199 I HA 0.415 4.584 4.170 -0.002 0.000 0.291 199 I C -1.639 174.495 176.117 0.029 0.000 1.180 199 I CA -0.554 60.763 61.300 0.029 0.000 1.040 199 I CB 1.870 39.887 38.000 0.027 0.000 1.255 199 I HN 0.653 nan 8.210 nan 0.000 0.422 200 N N 4.931 123.649 118.700 0.030 0.000 2.647 200 N HA 0.763 5.502 4.740 -0.002 0.000 0.266 200 N C -1.463 174.072 175.510 0.041 0.000 1.373 200 N CA -0.651 52.418 53.050 0.033 0.000 0.807 200 N CB 2.308 40.813 38.487 0.030 0.000 1.513 200 N HN 0.609 nan 8.380 nan 0.000 0.505 201 A N 0.673 123.514 122.820 0.034 0.000 2.365 201 A HA 0.719 5.038 4.320 -0.002 0.000 0.318 201 A C -0.612 176.982 177.584 0.017 0.000 1.091 201 A CA -0.566 51.492 52.037 0.036 0.000 0.763 201 A CB 0.627 19.648 19.000 0.034 0.000 1.248 201 A HN 0.584 nan 8.150 nan 0.000 0.442 202 I N 1.786 122.375 120.570 0.032 0.000 2.312 202 I HA 0.228 4.396 4.170 -0.002 0.000 0.290 202 I C 0.615 176.737 176.117 0.009 0.000 1.008 202 I CA -0.126 61.186 61.300 0.019 0.000 1.226 202 I CB 1.837 39.868 38.000 0.052 0.000 1.371 202 I HN 0.551 nan 8.210 nan 0.000 0.468 203 S N 6.179 121.838 115.700 -0.068 0.000 2.409 203 S HA 0.593 5.062 4.470 -0.002 0.000 0.308 203 S C 0.038 174.679 174.600 0.068 0.000 1.080 203 S CA -0.638 57.542 58.200 -0.033 0.000 1.081 203 S CB 0.064 63.117 63.200 -0.245 0.000 1.009 203 S HN 0.641 nan 8.310 nan 0.000 0.502 204 A N 4.313 127.216 122.820 0.138 0.000 2.310 204 A HA 0.744 5.063 4.320 -0.002 0.000 0.299 204 A C 0.870 178.586 177.584 0.219 0.000 1.147 204 A CA -0.301 51.821 52.037 0.143 0.000 0.818 204 A CB 0.420 19.482 19.000 0.103 0.000 1.096 204 A HN 0.908 nan 8.150 nan 0.000 0.495 205 G N 1.023 109.919 108.800 0.160 0.000 2.653 205 G HA2 0.497 4.455 3.960 -0.002 0.000 0.265 205 G HA3 0.497 4.455 3.960 -0.002 0.000 0.265 205 G C -2.644 172.300 174.900 0.073 0.000 1.237 205 G CA -1.174 44.014 45.100 0.146 0.000 0.946 205 G HN 0.553 nan 8.290 nan 0.000 0.522 206 P HA 0.200 nan 4.420 nan 0.000 0.268 206 P C 0.068 177.347 177.300 -0.035 0.000 1.204 206 P CA -0.397 62.656 63.100 -0.078 0.000 0.768 206 P CB 0.938 32.575 31.700 -0.105 0.000 0.842 235 I N -1.321 119.267 120.570 0.029 0.000 3.223 235 I HA 0.864 5.032 4.170 -0.002 0.000 0.317 235 I C 0.422 176.561 176.117 0.036 0.000 1.050 235 I CA -0.553 60.771 61.300 0.040 0.000 1.069 235 I CB 1.350 39.381 38.000 0.052 0.000 1.406 235 I HN 0.434 nan 8.210 nan 0.000 0.596 236 T N -1.073 113.507 114.554 0.044 0.000 2.950 236 T HA 0.462 4.811 4.350 -0.002 0.000 0.288 236 T C 1.029 175.762 174.700 0.056 0.000 1.035 236 T CA -0.488 61.641 62.100 0.048 0.000 1.028 236 T CB 1.519 70.418 68.868 0.052 0.000 1.109 236 T HN 0.772 nan 8.240 nan 0.000 0.514 237 I N -1.579 119.031 120.570 0.067 0.000 2.614 237 I HA 0.018 4.186 4.170 -0.002 0.000 0.258 237 I C 1.767 177.929 176.117 0.074 0.000 1.189 237 I CA 1.082 62.428 61.300 0.077 0.000 1.462 237 I CB -0.578 37.488 38.000 0.110 0.000 1.092 237 I HN 0.522 nan 8.210 nan 0.000 0.442 238 E N 1.751 121.996 120.200 0.075 0.000 2.152 238 E HA -0.155 4.193 4.350 -0.002 0.000 0.192 238 E C 1.756 178.393 176.600 0.062 0.000 0.983 238 E CA 1.215 57.656 56.400 0.068 0.000 0.818 238 E CB -0.206 29.536 29.700 0.070 0.000 0.758 238 E HN 0.519 nan 8.360 nan 0.000 0.467 239 D N -0.035 120.401 120.400 0.060 0.000 2.104 239 D HA -0.138 4.501 4.640 -0.002 0.000 0.194 239 D C 1.983 178.323 176.300 0.068 0.000 0.994 239 D CA 1.056 55.093 54.000 0.061 0.000 0.830 239 D CB -0.228 40.608 40.800 0.059 0.000 0.959 239 D HN 0.056 nan 8.370 nan 0.000 0.452 240 V N 1.146 121.100 119.914 0.066 0.000 2.295 240 V HA -0.170 3.948 4.120 -0.002 0.000 0.246 240 V C 2.608 178.746 176.094 0.072 0.000 1.049 240 V CA 2.072 64.412 62.300 0.066 0.000 1.024 240 V CB -1.104 30.751 31.823 0.053 0.000 0.648 240 V HN 0.232 nan 8.190 nan 0.000 0.447 241 G N -0.155 108.682 108.800 0.062 0.000 2.446 241 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.217 241 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.217 241 G C 1.240 176.217 174.900 0.128 0.000 1.168 241 G CA 1.101 46.244 45.100 0.072 0.000 0.771 241 G HN 0.512 nan 8.290 nan 0.000 0.551 242 D N 0.150 120.609 120.400 0.098 0.000 2.144 242 D HA -0.054 4.585 4.640 -0.002 0.000 0.200 242 D C 2.710 179.085 176.300 0.124 0.000 0.978 242 D CA 1.345 55.399 54.000 0.091 0.000 0.833 242 D CB -0.545 40.290 40.800 0.060 0.000 0.961 242 D HN 0.229 nan 8.370 nan 0.000 0.470 243 T N 0.776 115.408 114.554 0.131 0.000 2.777 243 T HA -0.088 4.260 4.350 -0.002 0.000 0.266 243 T C 2.061 176.892 174.700 0.218 0.000 1.040 243 T CA 1.386 63.593 62.100 0.178 0.000 1.141 243 T CB -0.253 68.699 68.868 0.140 0.000 0.868 243 T HN 0.188 nan 8.240 nan 0.000 0.444 244 A N 1.083 124.019 122.820 0.193 0.000 1.908 244 A HA -0.076 4.242 4.320 -0.002 0.000 0.218 244 A C 2.586 180.344 177.584 0.289 0.000 1.181 244 A CA 1.434 53.619 52.037 0.246 0.000 0.627 244 A CB -1.115 18.027 19.000 0.236 0.000 0.818 244 A HN 0.348 nan 8.150 nan 0.000 0.445 245 V N -1.019 119.042 119.914 0.245 0.000 2.255 245 V HA -0.271 3.847 4.120 -0.002 0.000 0.247 245 V C 2.288 178.327 176.094 -0.093 0.000 1.051 245 V CA 2.309 64.576 62.300 -0.054 0.000 1.018 245 V CB -0.980 30.791 31.823 -0.086 0.000 0.641 245 V HN 0.674 nan 8.190 nan 0.000 0.445 246 F N 0.520 120.415 119.950 -0.092 0.000 2.069 246 F HA -0.197 4.328 4.527 -0.002 0.000 0.298 246 F C 2.033 177.822 175.800 -0.018 0.000 1.113 246 F CA 1.811 59.767 58.000 -0.073 0.000 1.214 246 F CB -0.441 38.568 39.000 0.016 0.000 0.978 246 F HN 0.035 nan 8.300 nan 0.000 0.474 247 L N -0.665 120.431 121.223 -0.211 0.000 2.201 247 L HA -0.222 4.116 4.340 -0.002 0.000 0.212 247 L C 1.995 178.729 176.870 -0.226 0.000 1.105 247 L CA 0.821 55.486 54.840 -0.293 0.000 0.775 247 L CB -0.674 41.376 42.059 -0.015 0.000 0.913 247 L HN 0.275 nan 8.230 nan 0.000 0.440 248 C N -0.831 118.374 119.300 -0.157 0.000 2.754 248 C HA 0.141 4.600 4.460 -0.002 0.000 0.276 248 C C 1.615 176.460 174.990 -0.241 0.000 1.264 248 C CA -0.499 58.433 59.018 -0.144 0.000 1.700 248 C CB -1.265 26.451 27.740 -0.041 0.000 1.885 248 C HN 0.502 nan 8.230 nan 0.000 0.607 249 S N 0.382 115.903 115.700 -0.299 0.000 2.713 249 S HA 0.304 4.773 4.470 -0.002 0.000 0.283 249 S C 0.345 174.837 174.600 -0.181 0.000 1.161 249 S CA -0.258 57.770 58.200 -0.287 0.000 0.999 249 S CB 0.847 63.816 63.200 -0.386 0.000 1.039 249 S HN 0.265 nan 8.310 nan 0.000 0.548 250 D N 0.070 120.423 120.400 -0.079 0.000 2.350 250 D HA -0.021 4.617 4.640 -0.002 0.000 0.216 250 D C 0.808 177.216 176.300 0.181 0.000 0.968 250 D CA 0.646 54.669 54.000 0.037 0.000 0.894 250 D CB -0.228 40.610 40.800 0.062 0.000 0.909 250 D HN 0.653 nan 8.370 nan 0.000 0.520 251 W N 1.445 122.687 121.300 -0.097 0.000 2.392 251 W HA 0.088 4.747 4.660 -0.002 0.000 0.279 251 W C 1.905 178.363 176.519 -0.102 0.000 1.225 251 W CA 0.114 57.456 57.345 -0.005 0.000 1.233 251 W CB -0.666 28.905 29.460 0.186 0.000 1.122 251 W HN -0.059 nan 8.180 nan 0.000 0.561 252 A N 0.846 123.544 122.820 -0.203 0.000 2.462 252 A HA 0.139 4.457 4.320 -0.002 0.000 0.261 252 A C 1.942 179.444 177.584 -0.136 0.000 1.323 252 A CA -0.135 51.672 52.037 -0.384 0.000 0.913 252 A CB -0.848 17.618 19.000 -0.891 0.000 1.028 252 A HN 0.370 nan 8.150 nan 0.000 0.511 253 R N -1.051 119.424 120.500 -0.043 0.000 2.200 253 R HA -0.042 4.297 4.340 -0.002 0.000 0.234 253 R C 1.249 177.543 176.300 -0.010 0.000 1.127 253 R CA 1.555 57.642 56.100 -0.021 0.000 0.989 253 R CB -0.340 29.962 30.300 0.002 0.000 0.869 253 R HN 0.313 nan 8.270 nan 0.000 0.459 254 A N 1.076 123.899 122.820 0.005 0.000 2.345 254 A HA 0.329 4.647 4.320 -0.002 0.000 0.225 254 A C 0.512 178.109 177.584 0.023 0.000 1.243 254 A CA -0.348 51.698 52.037 0.016 0.000 0.875 254 A CB 0.233 19.250 19.000 0.028 0.000 0.929 254 A HN 0.219 nan 8.150 nan 0.000 0.502 255 I N 0.116 120.692 120.570 0.010 0.000 2.355 255 I HA 0.422 4.590 4.170 -0.002 0.000 0.288 255 I C -0.157 175.964 176.117 0.007 0.000 0.999 255 I CA -0.167 61.147 61.300 0.022 0.000 1.163 255 I CB 1.983 40.006 38.000 0.039 0.000 1.316 255 I HN 0.009 nan 8.210 nan 0.000 0.454 256 T N 3.414 117.980 114.554 0.021 0.000 2.932 256 T HA 0.540 4.888 4.350 -0.002 0.000 0.318 256 T C 0.431 175.148 174.700 0.028 0.000 1.265 256 T CA 0.267 62.380 62.100 0.022 0.000 1.036 256 T CB 1.529 70.410 68.868 0.022 0.000 1.209 256 T HN 0.964 nan 8.240 nan 0.000 0.484 257 G N 2.352 111.170 108.800 0.030 0.000 2.179 257 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.257 257 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.257 257 G C -0.107 174.809 174.900 0.027 0.000 1.010 257 G CA 0.890 46.007 45.100 0.029 0.000 0.736 257 G HN 0.837 nan 8.290 nan 0.000 0.513 258 E N -0.530 119.688 120.200 0.030 0.000 2.222 258 E HA 0.641 4.989 4.350 -0.002 0.000 0.272 258 E C -0.097 176.513 176.600 0.016 0.000 0.982 258 E CA -0.722 55.697 56.400 0.031 0.000 0.842 258 E CB 1.682 31.410 29.700 0.047 0.000 1.144 258 E HN 0.313 nan 8.360 nan 0.000 0.397 259 V N 4.329 124.240 119.914 -0.006 0.000 2.357 259 V HA 0.345 4.463 4.120 -0.002 0.000 0.284 259 V C -0.653 175.364 176.094 -0.129 0.000 1.018 259 V CA -0.870 61.383 62.300 -0.078 0.000 0.841 259 V CB 1.481 33.236 31.823 -0.114 0.000 0.991 259 V HN 0.531 nan 8.190 nan 0.000 0.437 260 V N 4.871 124.720 119.914 -0.109 0.000 2.370 260 V HA 0.360 4.479 4.120 -0.002 0.000 0.279 260 V C -0.250 175.753 176.094 -0.151 0.000 1.029 260 V CA -0.755 61.510 62.300 -0.060 0.000 0.870 260 V CB 1.155 33.010 31.823 0.053 0.000 0.984 260 V HN 0.883 nan 8.190 nan 0.000 0.451 261 H N 2.994 122.009 119.070 -0.091 0.000 2.800 261 H HA 0.405 4.959 4.556 -0.002 0.000 0.291 261 H C -0.195 175.132 175.328 -0.002 0.000 1.076 261 H CA -0.163 55.820 56.048 -0.107 0.000 1.452 261 H CB 1.013 30.530 29.762 -0.407 0.000 1.461 261 H HN 0.391 nan 8.280 nan 0.000 0.488 262 V N 4.532 124.520 119.914 0.123 0.000 2.250 262 V HA 0.138 4.257 4.120 -0.002 0.000 0.268 262 V C -0.221 175.949 176.094 0.126 0.000 1.043 262 V CA -0.384 61.984 62.300 0.113 0.000 0.814 262 V CB 0.485 32.360 31.823 0.087 0.000 1.072 262 V HN 0.986 nan 8.190 nan 0.000 0.451 263 D N 1.632 122.121 120.400 0.148 0.000 2.640 263 D HA 0.029 4.667 4.640 -0.002 0.000 0.282 263 D C 0.414 176.794 176.300 0.133 0.000 1.558 263 D CA -0.413 53.674 54.000 0.145 0.000 0.820 263 D CB -0.408 40.504 40.800 0.187 0.000 1.243 263 D HN 0.250 nan 8.370 nan 0.000 0.456 264 N N 1.001 119.766 118.700 0.110 0.000 2.693 264 N HA -0.163 4.576 4.740 -0.002 0.000 0.249 264 N C 1.219 176.765 175.510 0.060 0.000 1.119 264 N CA 1.724 54.821 53.050 0.079 0.000 0.717 264 N CB -1.464 37.062 38.487 0.065 0.000 1.071 264 N HN 0.849 nan 8.380 nan 0.000 0.555 265 G N -1.384 107.461 108.800 0.076 0.000 2.157 265 G HA2 -0.440 3.519 3.960 -0.002 0.000 0.248 265 G HA3 -0.440 3.519 3.960 -0.002 0.000 0.248 265 G C 0.614 175.393 174.900 -0.202 0.000 0.979 265 G CA 0.705 45.759 45.100 -0.077 0.000 0.650 265 G HN 0.512 nan 8.290 nan 0.000 0.529 266 Y N 1.852 122.051 120.300 -0.168 0.000 2.151 266 Y HA -0.292 4.257 4.550 -0.002 0.000 0.284 266 Y C 2.853 178.474 175.900 -0.465 0.000 1.166 266 Y CA 2.759 60.708 58.100 -0.252 0.000 1.163 266 Y CB -0.212 38.129 38.460 -0.199 0.000 0.974 266 Y HN 0.702 nan 8.280 nan 0.000 0.511 267 H N 0.304 119.084 119.070 -0.483 0.000 2.489 267 H HA -0.185 4.370 4.556 -0.002 0.000 0.295 267 H C 1.993 177.059 175.328 -0.437 0.000 1.082 267 H CA 1.733 57.311 56.048 -0.783 0.000 1.295 267 H CB -1.259 28.029 29.762 -0.789 0.000 1.380 267 H HN 0.662 nan 8.280 nan 0.000 0.548 268 I N -1.696 118.342 120.570 -0.886 0.000 2.761 268 I HA 0.024 4.193 4.170 -0.002 0.000 0.261 268 I C 0.501 176.420 176.117 -0.330 0.000 1.198 268 I CA 0.075 61.045 61.300 -0.550 0.000 1.482 268 I CB -0.157 37.543 38.000 -0.500 0.000 1.100 268 I HN -0.081 nan 8.210 nan 0.000 0.445 269 M N 2.149 121.512 119.600 -0.394 0.000 2.217 269 M HA 0.239 4.718 4.480 -0.002 0.000 0.354 269 M C 1.161 177.343 176.300 -0.196 0.000 1.225 269 M CA -0.043 55.074 55.300 -0.305 0.000 1.137 269 M CB 0.667 33.021 32.600 -0.411 0.000 1.576 269 M HN 0.219 nan 8.290 nan 0.000 0.461 270 G N 2.093 110.816 108.800 -0.128 0.000 3.192 270 G HA2 0.426 4.385 3.960 -0.002 0.000 0.239 270 G HA3 0.426 4.385 3.960 -0.002 0.000 0.239 270 G C 0.133 174.999 174.900 -0.056 0.000 1.084 270 G CA 0.138 45.196 45.100 -0.070 0.000 0.784 270 G HN 0.600 nan 8.290 nan 0.000 0.540 271 V N 0.000 119.869 119.914 -0.075 0.000 2.409 271 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 271 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 271 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 271 V HN 0.000 nan 8.190 nan 0.000 0.556