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 3fii_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVVINSFNYN DPVNDDTILY MQIPYEEKSK KYYKAFEIMR NVWIIPERNT DATA SEQUENCE IGTDPSDFDP PASLENGSSA YYDPNYLTTD AEKDRYLKTT IKLFKRINSN DATA SEQUENCE PAGEVLLQEI SYAKPYLGNE HTPINEFHPV TRTTSVNIKS STNVKSSIIL DATA SEQUENCE NLLVLGAGPD IFENSSYPVR KLMDSGGVYD PSNDGFGSIN IVTFSPEYEY DATA SEQUENCE TFNDXXXXXX XXTESFIADP AISLAHELIH ALHGLYGARG VTYKETIKVK DATA SEQUENCE QAPLMIAEKP IRLEEFLTFG GQDLNIITSA MKEKIYNNLL ANYEKIATRL DATA SEQUENCE SRVNSAPPEY DINEYKDYFQ WKYGLDKNAD GSYTVNENKF NEIYKKLYSF DATA SEQUENCE TEIDLANKFK VKCRNTYFIK YGFLKVPNLL DDDIYTVSEG FNIGNLAVNN DATA SEQUENCE RGQNIKLNPK I 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.121 63.100 0.035 0.000 0.800 2 P CB 0.000 31.712 31.700 0.019 0.000 0.726 3 V N -0.611 119.303 119.914 0.000 0.000 2.788 3 V HA 0.329 4.380 4.120 -0.115 0.000 0.307 3 V C 0.241 176.312 176.094 -0.039 0.000 1.069 3 V CA -0.128 62.153 62.300 -0.032 0.000 1.173 3 V CB 0.921 32.705 31.823 -0.065 0.000 0.925 3 V HN 0.192 nan 8.190 nan 0.000 0.492 4 V N 6.293 126.170 119.914 -0.060 0.000 2.350 4 V HA 0.372 4.424 4.120 -0.115 0.000 0.276 4 V C 0.244 176.273 176.094 -0.109 0.000 1.028 4 V CA -0.528 61.727 62.300 -0.076 0.000 0.860 4 V CB 0.989 32.765 31.823 -0.078 0.000 0.990 4 V HN 0.736 nan 8.190 nan 0.000 0.453 5 I N 5.548 126.054 120.570 -0.107 0.000 2.325 5 I HA 0.319 4.420 4.170 -0.115 0.000 0.291 5 I C 0.396 176.401 176.117 -0.186 0.000 1.019 5 I CA -0.230 60.985 61.300 -0.142 0.000 1.302 5 I CB 0.926 38.873 38.000 -0.089 0.000 1.401 5 I HN 0.585 nan 8.210 nan 0.000 0.485 6 N N 4.445 122.994 118.700 -0.251 0.000 2.445 6 N HA 0.312 4.983 4.740 -0.115 0.000 0.264 6 N C -0.234 174.938 175.510 -0.563 0.000 1.227 6 N CA -0.274 52.523 53.050 -0.422 0.000 0.963 6 N CB 1.138 39.313 38.487 -0.520 0.000 1.188 6 N HN 0.427 nan 8.380 nan 0.000 0.491 7 S N -0.043 115.217 115.700 -0.733 0.000 2.532 7 S HA 0.765 5.167 4.470 -0.115 0.000 0.301 7 S C -1.007 173.088 174.600 -0.840 0.000 1.083 7 S CA -0.519 57.340 58.200 -0.568 0.000 1.025 7 S CB 0.630 63.659 63.200 -0.285 0.000 1.056 7 S HN 0.376 nan 8.310 nan 0.000 0.494 8 F N 0.731 120.637 119.950 -0.075 0.000 2.662 8 F HA 0.478 4.935 4.527 -0.115 0.000 0.312 8 F C -0.244 175.511 175.800 -0.075 0.000 1.113 8 F CA -0.993 56.972 58.000 -0.058 0.000 0.951 8 F CB 1.687 40.622 39.000 -0.109 0.000 1.344 8 F HN 0.412 nan 8.300 nan 0.000 0.462 9 N N -0.086 118.739 118.700 0.208 0.000 2.314 9 N HA 0.221 4.892 4.740 -0.115 0.000 0.294 9 N C -0.124 175.469 175.510 0.138 0.000 1.029 9 N CA -0.717 52.409 53.050 0.127 0.000 0.845 9 N CB 1.617 40.172 38.487 0.114 0.000 1.321 9 N HN 0.641 nan 8.380 nan 0.000 0.481 10 Y N 2.568 122.858 120.300 -0.017 0.000 2.298 10 Y HA -0.224 4.258 4.550 -0.115 0.000 0.287 10 Y C 1.333 177.373 175.900 0.234 0.000 1.164 10 Y CA 1.834 59.950 58.100 0.028 0.000 1.229 10 Y CB -0.046 38.423 38.460 0.015 0.000 0.977 10 Y HN 0.655 nan 8.280 nan 0.000 0.538 11 N N -1.064 117.675 118.700 0.065 0.000 2.268 11 N HA -0.005 4.666 4.740 -0.115 0.000 0.204 11 N C -0.706 174.828 175.510 0.041 0.000 1.124 11 N CA 0.166 53.223 53.050 0.011 0.000 0.838 11 N CB -0.584 37.948 38.487 0.075 0.000 0.994 11 N HN 0.091 nan 8.380 nan 0.000 0.489 12 D N 2.678 123.143 120.400 0.108 0.000 2.443 12 D HA 0.083 4.654 4.640 -0.115 0.000 0.239 12 D C -2.031 174.301 176.300 0.054 0.000 1.136 12 D CA -0.785 53.289 54.000 0.122 0.000 0.879 12 D CB 0.837 41.783 40.800 0.243 0.000 1.195 12 D HN 0.259 nan 8.370 nan 0.000 0.443 13 P HA -0.010 nan 4.420 nan 0.000 0.268 13 P C -0.043 177.240 177.300 -0.029 0.000 1.205 13 P CA -0.344 62.758 63.100 0.002 0.000 0.771 13 P CB 0.704 32.414 31.700 0.017 0.000 0.858 14 V N 3.430 123.305 119.914 -0.065 0.000 2.872 14 V HA -0.086 3.965 4.120 -0.115 0.000 0.307 14 V C 1.518 177.591 176.094 -0.035 0.000 1.072 14 V CA 1.003 63.241 62.300 -0.103 0.000 1.148 14 V CB -0.178 31.604 31.823 -0.069 0.000 0.954 14 V HN 0.814 nan 8.190 nan 0.000 0.490 15 N N 0.212 118.895 118.700 -0.027 0.000 2.116 15 N HA 0.108 4.779 4.740 -0.115 0.000 0.230 15 N C 0.149 175.669 175.510 0.017 0.000 1.326 15 N CA 0.142 53.196 53.050 0.006 0.000 0.867 15 N CB 0.359 38.862 38.487 0.026 0.000 1.174 15 N HN 0.577 nan 8.380 nan 0.000 0.506 16 D N -0.741 119.665 120.400 0.011 0.000 3.006 16 D HA -0.259 4.312 4.640 -0.115 0.000 0.208 16 D C 0.149 176.492 176.300 0.072 0.000 1.116 16 D CA 1.900 55.915 54.000 0.024 0.000 0.998 16 D CB -1.040 39.765 40.800 0.009 0.000 1.124 16 D HN 0.622 nan 8.370 nan 0.000 0.413 17 D N -0.768 119.689 120.400 0.096 0.000 2.943 17 D HA 0.039 4.610 4.640 -0.115 0.000 0.282 17 D C 1.819 178.241 176.300 0.203 0.000 1.148 17 D CA 2.008 56.082 54.000 0.123 0.000 1.006 17 D CB 0.273 41.112 40.800 0.066 0.000 1.168 17 D HN 0.202 nan 8.370 nan 0.000 0.450 18 T N -1.912 112.725 114.554 0.138 0.000 3.003 18 T HA 0.383 4.665 4.350 -0.115 0.000 0.261 18 T C 0.615 175.303 174.700 -0.019 0.000 1.003 18 T CA -0.353 61.757 62.100 0.017 0.000 0.917 18 T CB 0.446 69.376 68.868 0.103 0.000 1.084 18 T HN 0.107 nan 8.240 nan 0.000 0.522 19 I N 2.209 122.803 120.570 0.039 0.000 2.569 19 I HA 0.662 4.763 4.170 -0.115 0.000 0.290 19 I C -1.411 174.605 176.117 -0.168 0.000 1.088 19 I CA -1.379 59.784 61.300 -0.228 0.000 1.047 19 I CB 2.211 39.993 38.000 -0.363 0.000 1.237 19 I HN 0.114 nan 8.210 nan 0.000 0.421 20 L N 3.353 124.392 121.223 -0.306 0.000 3.133 20 L HA 0.535 4.806 4.340 -0.115 0.000 0.289 20 L C -1.874 174.722 176.870 -0.457 0.000 1.012 20 L CA -0.974 53.693 54.840 -0.288 0.000 1.001 20 L CB 0.443 42.423 42.059 -0.132 0.000 1.580 20 L HN 0.292 nan 8.230 nan 0.000 0.373 21 Y N 1.092 121.338 120.300 -0.091 0.000 2.331 21 Y HA 0.808 5.289 4.550 -0.115 0.000 0.338 21 Y C 0.129 176.124 175.900 0.158 0.000 0.976 21 Y CA -0.250 57.862 58.100 0.021 0.000 1.137 21 Y CB 1.826 40.273 38.460 -0.021 0.000 1.172 21 Y HN 0.647 nan 8.280 nan 0.000 0.478 22 M N 3.052 122.808 119.600 0.261 0.000 2.535 22 M HA 0.436 4.847 4.480 -0.115 0.000 0.314 22 M C -1.242 175.114 176.300 0.092 0.000 1.153 22 M CA -0.628 54.753 55.300 0.136 0.000 0.924 22 M CB 1.826 34.383 32.600 -0.072 0.000 1.710 22 M HN 0.621 nan 8.290 nan 0.000 0.451 23 Q N 2.733 122.446 119.800 -0.143 0.000 2.259 23 Q HA 0.479 4.750 4.340 -0.115 0.000 0.246 23 Q C -0.946 175.040 176.000 -0.023 0.000 0.920 23 Q CA -0.447 55.230 55.803 -0.212 0.000 0.895 23 Q CB 1.880 30.369 28.738 -0.416 0.000 1.220 23 Q HN 0.663 nan 8.270 nan 0.000 0.439 24 I N 3.732 124.338 120.570 0.060 0.000 2.441 24 I HA 0.135 4.236 4.170 -0.115 0.000 0.287 24 I C -2.054 174.081 176.117 0.030 0.000 1.049 24 I CA -2.035 59.279 61.300 0.024 0.000 1.381 24 I CB 0.784 38.772 38.000 -0.019 0.000 1.409 24 I HN 0.266 nan 8.210 nan 0.000 0.523 25 P HA -0.088 nan 4.420 nan 0.000 0.266 25 P C -0.536 176.827 177.300 0.105 0.000 1.186 25 P CA 0.620 63.696 63.100 -0.040 0.000 0.767 25 P CB 0.108 31.771 31.700 -0.063 0.000 0.820 26 Y N -0.673 119.646 120.300 0.031 0.000 4.897 26 Y HA -0.248 4.233 4.550 -0.115 0.000 0.263 26 Y C 0.818 176.734 175.900 0.027 0.000 0.945 26 Y CA 1.404 59.525 58.100 0.034 0.000 1.858 26 Y CB -2.250 36.240 38.460 0.050 0.000 1.296 26 Y HN 0.496 nan 8.280 nan 0.000 0.490 27 E N -0.217 120.068 120.200 0.142 0.000 2.736 27 E HA 0.142 4.423 4.350 -0.115 0.000 0.208 27 E C 0.830 177.448 176.600 0.030 0.000 0.996 27 E CA -0.008 56.450 56.400 0.096 0.000 1.104 27 E CB 0.304 30.074 29.700 0.116 0.000 1.111 27 E HN 0.400 nan 8.360 nan 0.000 0.455 28 E N 0.890 121.092 120.200 0.003 0.000 2.106 28 E HA -0.141 4.140 4.350 -0.115 0.000 0.192 28 E C 1.467 178.052 176.600 -0.026 0.000 0.984 28 E CA 0.899 57.273 56.400 -0.043 0.000 0.806 28 E CB 0.172 29.849 29.700 -0.037 0.000 0.750 28 E HN -0.002 nan 8.360 nan 0.000 0.458 29 K N 0.346 120.749 120.400 0.006 0.000 2.365 29 K HA 0.045 4.296 4.320 -0.115 0.000 0.199 29 K C 1.992 178.600 176.600 0.013 0.000 1.045 29 K CA 1.003 57.298 56.287 0.013 0.000 0.962 29 K CB -0.205 32.309 32.500 0.023 0.000 0.759 29 K HN 0.219 nan 8.250 nan 0.000 0.469 30 S N 0.855 116.563 115.700 0.013 0.000 2.481 30 S HA -0.041 4.360 4.470 -0.115 0.000 0.231 30 S C 0.655 175.257 174.600 0.003 0.000 0.996 30 S CA 0.417 58.626 58.200 0.015 0.000 0.942 30 S CB -0.182 63.036 63.200 0.031 0.000 0.768 30 S HN 0.306 nan 8.310 nan 0.000 0.520 31 K N -0.412 119.982 120.400 -0.010 0.000 3.547 31 K HA -0.146 4.105 4.320 -0.115 0.000 0.309 31 K C -0.689 175.918 176.600 0.012 0.000 1.324 31 K CA 1.127 57.426 56.287 0.020 0.000 0.988 31 K CB -1.696 30.834 32.500 0.049 0.000 1.261 31 K HN 0.508 nan 8.250 nan 0.000 0.444 32 K N 0.883 121.235 120.400 -0.080 0.000 2.350 32 K HA 0.265 4.516 4.320 -0.115 0.000 0.279 32 K C -0.285 176.102 176.600 -0.356 0.000 1.027 32 K CA 0.279 56.463 56.287 -0.172 0.000 0.969 32 K CB 0.336 32.729 32.500 -0.178 0.000 0.954 32 K HN 0.012 nan 8.250 nan 0.000 0.474 33 Y N 0.954 121.026 120.300 -0.381 0.000 2.485 33 Y HA 0.344 4.825 4.550 -0.114 0.000 0.345 33 Y C -0.647 175.024 175.900 -0.382 0.000 0.998 33 Y CA -0.794 57.177 58.100 -0.215 0.000 1.059 33 Y CB 1.634 40.052 38.460 -0.070 0.000 1.234 33 Y HN 0.418 nan 8.280 nan 0.000 0.461 34 Y N 0.220 120.733 120.300 0.355 0.000 2.545 34 Y HA 0.373 4.854 4.550 -0.114 0.000 0.348 34 Y C -0.380 175.646 175.900 0.211 0.000 1.002 34 Y CA -1.618 56.672 58.100 0.316 0.000 1.039 34 Y CB 1.647 40.215 38.460 0.181 0.000 1.271 34 Y HN 0.344 nan 8.280 nan 0.000 0.467 35 K N 1.825 122.350 120.400 0.209 0.000 2.383 35 K HA 0.616 4.868 4.320 -0.115 0.000 0.286 35 K C -0.768 175.755 176.600 -0.129 0.000 1.051 35 K CA -0.034 56.031 56.287 -0.370 0.000 0.974 35 K CB 0.197 32.499 32.500 -0.330 0.000 0.968 35 K HN 0.793 nan 8.250 nan 0.000 0.475 36 A N 4.468 127.081 122.820 -0.345 0.000 2.356 36 A HA 0.742 4.993 4.320 -0.115 0.000 0.323 36 A C -1.348 176.054 177.584 -0.303 0.000 1.119 36 A CA -0.744 51.263 52.037 -0.050 0.000 0.790 36 A CB 0.586 19.618 19.000 0.053 0.000 1.273 36 A HN 0.654 nan 8.150 nan 0.000 0.452 37 F N 0.010 119.999 119.950 0.066 0.000 2.556 37 F HA 0.390 4.848 4.527 -0.115 0.000 0.314 37 F C 0.318 175.808 175.800 -0.516 0.000 1.106 37 F CA -0.370 57.361 58.000 -0.448 0.000 0.911 37 F CB 2.221 40.682 39.000 -0.898 0.000 1.190 37 F HN 0.662 nan 8.300 nan 0.000 0.448 38 E N 3.608 123.287 120.200 -0.867 0.000 2.105 38 E HA 0.274 4.556 4.350 -0.115 0.000 0.285 38 E C 0.571 176.967 176.600 -0.339 0.000 1.055 38 E CA -0.079 55.611 56.400 -1.183 0.000 0.843 38 E CB 0.717 29.413 29.700 -1.673 0.000 1.067 38 E HN 0.705 nan 8.360 nan 0.000 0.398 39 I N 4.556 124.922 120.570 -0.341 0.000 2.233 39 I HA -0.154 3.948 4.170 -0.115 0.000 0.243 39 I C 1.101 177.020 176.117 -0.330 0.000 1.093 39 I CA 1.015 62.138 61.300 -0.296 0.000 1.380 39 I CB -0.142 37.470 38.000 -0.647 0.000 1.067 39 I HN 0.572 nan 8.210 nan 0.000 0.413 40 M N -1.745 117.628 119.600 -0.378 0.000 2.773 40 M HA 0.419 4.830 4.480 -0.115 0.000 0.270 40 M C -0.343 175.794 176.300 -0.272 0.000 1.238 40 M CA -0.914 54.216 55.300 -0.284 0.000 0.832 40 M CB 1.805 34.255 32.600 -0.250 0.000 1.672 40 M HN -0.270 nan 8.290 nan 0.000 0.480 41 R N 1.473 121.861 120.500 -0.188 0.000 2.486 41 R HA 0.034 4.305 4.340 -0.115 0.000 0.303 41 R C -0.362 175.886 176.300 -0.088 0.000 0.958 41 R CA 1.924 57.945 56.100 -0.131 0.000 1.077 41 R CB -0.543 29.709 30.300 -0.080 0.000 0.921 41 R HN 1.019 nan 8.270 nan 0.000 0.406 42 N N 0.954 119.644 118.700 -0.016 0.000 2.948 42 N HA -0.182 4.489 4.740 -0.115 0.000 0.239 42 N C -1.455 174.124 175.510 0.115 0.000 0.954 42 N CA 0.640 53.749 53.050 0.099 0.000 0.941 42 N CB -0.385 38.132 38.487 0.050 0.000 1.101 42 N HN 0.211 nan 8.380 nan 0.000 0.579 43 V N 0.736 120.633 119.914 -0.027 0.000 2.380 43 V HA 0.469 4.520 4.120 -0.115 0.000 0.286 43 V C -0.423 175.597 176.094 -0.123 0.000 1.015 43 V CA -0.499 61.786 62.300 -0.026 0.000 0.834 43 V CB 0.415 32.160 31.823 -0.130 0.000 1.009 43 V HN 0.150 nan 8.190 nan 0.000 0.428 44 W N 4.217 125.493 121.300 -0.039 0.000 2.639 44 W HA 0.798 5.388 4.660 -0.116 0.000 0.347 44 W C -0.259 176.263 176.519 0.004 0.000 1.067 44 W CA -0.686 56.644 57.345 -0.025 0.000 1.218 44 W CB 1.673 31.123 29.460 -0.017 0.000 1.393 44 W HN 0.415 nan 8.180 nan 0.000 0.557 45 I N 3.064 123.804 120.570 0.283 0.000 2.545 45 I HA 0.502 4.603 4.170 -0.115 0.000 0.292 45 I C -1.316 174.986 176.117 0.308 0.000 1.040 45 I CA -0.955 60.484 61.300 0.233 0.000 1.068 45 I CB 1.180 39.254 38.000 0.123 0.000 1.251 45 I HN 0.326 nan 8.210 nan 0.000 0.424 46 I N 9.407 130.137 120.570 0.267 0.000 2.405 46 I HA 0.328 4.430 4.170 -0.115 0.000 0.280 46 I C -2.054 174.221 176.117 0.264 0.000 1.027 46 I CA -1.760 59.694 61.300 0.256 0.000 1.161 46 I CB 1.753 39.829 38.000 0.126 0.000 1.300 46 I HN 0.379 nan 8.210 nan 0.000 0.463 47 P HA 0.106 nan 4.420 nan 0.000 0.231 47 P C -0.519 176.818 177.300 0.062 0.000 1.756 47 P CA 0.259 63.553 63.100 0.324 0.000 0.990 47 P CB 0.124 32.008 31.700 0.306 0.000 1.973 48 E N 1.034 121.228 120.200 -0.011 0.000 2.393 48 E HA 0.403 4.685 4.350 -0.115 0.000 0.265 48 E C 0.291 176.801 176.600 -0.150 0.000 0.941 48 E CA -1.084 55.242 56.400 -0.122 0.000 0.801 48 E CB 1.498 31.076 29.700 -0.203 0.000 1.313 48 E HN 0.117 nan 8.360 nan 0.000 0.435 49 R N 1.587 122.000 120.500 -0.145 0.000 2.438 49 R HA 0.158 4.430 4.340 -0.115 0.000 0.287 49 R C 0.257 176.590 176.300 0.055 0.000 1.077 49 R CA -0.388 55.700 56.100 -0.020 0.000 1.034 49 R CB -0.109 30.178 30.300 -0.021 0.000 0.993 49 R HN 0.347 nan 8.270 nan 0.000 0.459 50 N N 1.875 120.676 118.700 0.168 0.000 2.402 50 N HA -0.041 4.630 4.740 -0.115 0.000 0.259 50 N C 0.432 176.118 175.510 0.294 0.000 1.167 50 N CA 0.204 53.358 53.050 0.174 0.000 0.949 50 N CB 0.612 39.205 38.487 0.176 0.000 1.212 50 N HN 0.526 nan 8.380 nan 0.000 0.493 51 T N 0.508 115.186 114.554 0.207 0.000 3.060 51 T HA 0.211 4.492 4.350 -0.115 0.000 0.249 51 T C 1.191 175.998 174.700 0.179 0.000 1.079 51 T CA -0.262 61.989 62.100 0.252 0.000 1.013 51 T CB -0.217 68.710 68.868 0.099 0.000 0.975 51 T HN 0.388 nan 8.240 nan 0.000 0.518 52 I N 2.812 123.473 120.570 0.151 0.000 3.015 52 I HA 0.152 4.253 4.170 -0.115 0.000 0.309 52 I C 1.505 177.638 176.117 0.027 0.000 1.229 52 I CA 1.412 62.777 61.300 0.109 0.000 1.430 52 I CB -0.446 37.660 38.000 0.177 0.000 1.347 52 I HN 0.576 nan 8.210 nan 0.000 0.544 53 G N 3.728 112.513 108.800 -0.026 0.000 2.246 53 G HA2 -0.236 3.656 3.960 -0.115 0.000 0.273 53 G HA3 -0.236 3.656 3.960 -0.115 0.000 0.273 53 G C 0.136 175.033 174.900 -0.005 0.000 1.055 53 G CA 0.393 45.454 45.100 -0.064 0.000 0.851 53 G HN 0.964 nan 8.290 nan 0.000 0.500 54 T N -3.250 111.339 114.554 0.057 0.000 2.887 54 T HA 0.712 4.994 4.350 -0.115 0.000 0.292 54 T C -1.221 173.541 174.700 0.103 0.000 1.087 54 T CA -0.676 61.482 62.100 0.096 0.000 1.009 54 T CB 3.142 72.135 68.868 0.208 0.000 1.203 54 T HN -0.022 nan 8.240 nan 0.000 0.518 55 D N 1.066 121.532 120.400 0.109 0.000 2.342 55 D HA 0.397 4.968 4.640 -0.115 0.000 0.243 55 D C -1.725 174.660 176.300 0.141 0.000 1.019 55 D CA -1.878 52.175 54.000 0.088 0.000 0.864 55 D CB 2.131 42.961 40.800 0.049 0.000 1.315 55 D HN 0.216 nan 8.370 nan 0.000 0.468 56 P HA -0.223 nan 4.420 nan 0.000 0.216 56 P C 1.424 178.814 177.300 0.150 0.000 1.157 56 P CA 1.870 65.029 63.100 0.098 0.000 0.880 56 P CB 0.144 31.858 31.700 0.023 0.000 0.791 57 S N -1.339 114.410 115.700 0.083 0.000 2.440 57 S HA -0.226 4.175 4.470 -0.115 0.000 0.240 57 S C 1.680 176.307 174.600 0.046 0.000 1.014 57 S CA 1.532 59.760 58.200 0.047 0.000 0.980 57 S CB -1.293 61.910 63.200 0.006 0.000 0.775 57 S HN 0.135 nan 8.310 nan 0.000 0.499 58 D N 0.960 121.421 120.400 0.101 0.000 2.178 58 D HA -0.030 4.541 4.640 -0.115 0.000 0.201 58 D C 1.273 177.594 176.300 0.035 0.000 0.980 58 D CA 1.012 55.038 54.000 0.042 0.000 0.842 58 D CB -0.355 40.482 40.800 0.061 0.000 0.948 58 D HN 0.555 nan 8.370 nan 0.000 0.472 59 F N 1.024 120.999 119.950 0.041 0.000 2.558 59 F HA -0.017 4.442 4.527 -0.113 0.000 0.298 59 F C 0.987 176.814 175.800 0.045 0.000 1.119 59 F CA 0.206 58.267 58.000 0.101 0.000 1.451 59 F CB 0.247 39.282 39.000 0.058 0.000 1.091 59 F HN -0.311 nan 8.300 nan 0.000 0.563 60 D N 2.790 123.243 120.400 0.088 0.000 2.390 60 D HA 0.067 4.638 4.640 -0.115 0.000 0.249 60 D C -2.184 173.971 176.300 -0.242 0.000 1.144 60 D CA -1.245 52.733 54.000 -0.038 0.000 0.880 60 D CB 0.584 41.357 40.800 -0.045 0.000 1.182 60 D HN -0.035 nan 8.370 nan 0.000 0.451 61 P HA 0.076 nan 4.420 nan 0.000 0.265 61 P C -2.347 174.746 177.300 -0.346 0.000 1.222 61 P CA -1.025 61.869 63.100 -0.343 0.000 0.767 61 P CB -0.245 31.358 31.700 -0.161 0.000 0.801 62 P HA 0.072 nan 4.420 nan 0.000 0.268 62 P C 0.061 177.247 177.300 -0.190 0.000 1.282 62 P CA -0.056 62.856 63.100 -0.314 0.000 0.880 62 P CB 0.061 31.542 31.700 -0.365 0.000 0.971 63 A N 2.990 125.729 122.820 -0.135 0.000 2.526 63 A HA 0.228 4.480 4.320 -0.115 0.000 0.287 63 A C 1.246 178.785 177.584 -0.074 0.000 1.232 63 A CA 0.768 52.753 52.037 -0.088 0.000 0.900 63 A CB -0.711 18.249 19.000 -0.067 0.000 1.077 63 A HN 0.628 nan 8.150 nan 0.000 0.535 64 S N 1.461 117.121 115.700 -0.067 0.000 3.299 64 S HA 0.138 4.539 4.470 -0.115 0.000 0.213 64 S C -0.200 174.378 174.600 -0.037 0.000 0.997 64 S CA 0.396 58.566 58.200 -0.051 0.000 1.189 64 S CB -0.725 62.440 63.200 -0.059 0.000 1.106 64 S HN 0.875 nan 8.310 nan 0.000 0.403 65 L N 2.842 124.041 121.223 -0.040 0.000 2.286 65 L HA 0.666 4.937 4.340 -0.115 0.000 0.265 65 L C -0.956 175.904 176.870 -0.017 0.000 1.012 65 L CA -0.417 54.411 54.840 -0.021 0.000 0.818 65 L CB 1.714 43.766 42.059 -0.013 0.000 1.337 65 L HN 0.295 nan 8.230 nan 0.000 0.438 66 E N 1.593 121.792 120.200 -0.001 0.000 2.366 66 E HA 0.057 4.338 4.350 -0.115 0.000 0.266 66 E C -0.728 175.876 176.600 0.007 0.000 1.015 66 E CA -0.054 56.351 56.400 0.008 0.000 0.906 66 E CB 0.184 29.897 29.700 0.021 0.000 0.979 66 E HN 0.343 nan 8.360 nan 0.000 0.443 67 N N 1.473 120.181 118.700 0.014 0.000 2.518 67 N HA 0.125 4.796 4.740 -0.115 0.000 0.266 67 N C 0.808 176.361 175.510 0.072 0.000 1.196 67 N CA 1.217 54.283 53.050 0.027 0.000 0.947 67 N CB 0.956 39.459 38.487 0.026 0.000 1.098 67 N HN 0.647 nan 8.380 nan 0.000 0.450 68 G N 0.983 109.791 108.800 0.014 0.000 2.179 68 G HA2 -0.332 3.559 3.960 -0.115 0.000 0.260 68 G HA3 -0.332 3.559 3.960 -0.115 0.000 0.260 68 G C 0.969 175.882 174.900 0.022 0.000 0.977 68 G CA 1.068 46.102 45.100 -0.109 0.000 0.641 68 G HN 0.769 nan 8.290 nan 0.000 0.533 69 S N 0.425 116.143 115.700 0.030 0.000 2.303 69 S HA 0.155 4.556 4.470 -0.115 0.000 0.207 69 S C 2.387 177.121 174.600 0.223 0.000 1.025 69 S CA 1.906 60.181 58.200 0.125 0.000 0.953 69 S CB -0.639 62.606 63.200 0.076 0.000 0.932 69 S HN 1.427 nan 8.310 nan 0.000 0.472 70 S N 1.158 116.936 115.700 0.130 0.000 2.511 70 S HA 0.727 5.128 4.470 -0.115 0.000 0.214 70 S C 0.413 175.061 174.600 0.079 0.000 0.997 70 S CA -0.009 58.305 58.200 0.189 0.000 0.908 70 S CB -0.003 63.267 63.200 0.118 0.000 0.803 70 S HN 1.009 nan 8.310 nan 0.000 0.504 71 A N 0.228 122.926 122.820 -0.203 0.000 2.557 71 A HA 0.751 5.002 4.320 -0.115 0.000 0.292 71 A C -2.145 174.821 177.584 -1.031 0.000 1.139 71 A CA -0.780 50.911 52.037 -0.577 0.000 0.665 71 A CB 0.810 19.656 19.000 -0.257 0.000 1.285 71 A HN 0.564 nan 8.150 nan 0.000 0.433 72 Y N -0.472 119.001 120.300 -1.379 0.000 2.348 72 Y HA 0.616 5.097 4.550 -0.116 0.000 0.321 72 Y C -2.195 173.236 175.900 -0.781 0.000 1.163 72 Y CA -0.689 56.742 58.100 -1.114 0.000 1.070 72 Y CB 1.134 38.563 38.460 -1.718 0.000 1.250 72 Y HN 0.660 nan 8.280 nan 0.000 0.425 73 Y N 3.848 123.583 120.300 -0.941 0.000 2.468 73 Y HA 0.580 5.061 4.550 -0.115 0.000 0.342 73 Y C -0.669 174.779 175.900 -0.752 0.000 1.021 73 Y CA -0.805 56.899 58.100 -0.661 0.000 1.079 73 Y CB 2.162 40.392 38.460 -0.383 0.000 1.226 73 Y HN 0.595 nan 8.280 nan 0.000 0.460 74 D N 2.609 122.883 120.400 -0.210 0.000 2.369 74 D HA 0.158 4.729 4.640 -0.115 0.000 0.212 74 D C -2.462 173.919 176.300 0.135 0.000 1.326 74 D CA -1.447 52.505 54.000 -0.080 0.000 0.933 74 D CB 1.707 42.459 40.800 -0.081 0.000 1.516 74 D HN 0.158 nan 8.370 nan 0.000 0.557 75 P HA 0.024 nan 4.420 nan 0.000 0.233 75 P C 0.278 177.627 177.300 0.081 0.000 1.167 75 P CA 0.290 63.491 63.100 0.168 0.000 0.770 75 P CB 0.454 32.223 31.700 0.114 0.000 0.837 76 N N -1.095 117.664 118.700 0.097 0.000 2.280 76 N HA -0.017 4.654 4.740 -0.115 0.000 0.192 76 N C 0.328 175.907 175.510 0.115 0.000 1.109 76 N CA -0.140 52.954 53.050 0.074 0.000 0.855 76 N CB -0.321 38.207 38.487 0.069 0.000 0.974 76 N HN 0.243 nan 8.380 nan 0.000 0.482 77 Y N 1.628 121.954 120.300 0.042 0.000 2.425 77 Y HA 0.186 4.667 4.550 -0.115 0.000 0.331 77 Y C 1.059 176.954 175.900 -0.009 0.000 1.157 77 Y CA -0.828 57.297 58.100 0.041 0.000 1.372 77 Y CB 0.409 38.918 38.460 0.083 0.000 1.253 77 Y HN 0.028 nan 8.280 nan 0.000 0.536 78 L N 4.850 125.597 121.223 -0.793 0.000 3.717 78 L HA -0.290 3.982 4.340 -0.115 0.000 0.414 78 L C 0.662 177.312 176.870 -0.367 0.000 1.228 78 L CA 1.972 56.345 54.840 -0.777 0.000 0.918 78 L CB -1.837 39.529 42.059 -1.155 0.000 1.865 78 L HN 0.963 nan 8.230 nan 0.000 0.922 79 T N -5.870 108.561 114.554 -0.206 0.000 3.014 79 T HA 0.251 4.532 4.350 -0.115 0.000 0.250 79 T C 0.870 175.524 174.700 -0.077 0.000 1.060 79 T CA 0.520 62.550 62.100 -0.117 0.000 1.040 79 T CB 0.018 68.846 68.868 -0.068 0.000 0.971 79 T HN 0.734 nan 8.240 nan 0.000 0.497 80 T N -0.260 114.248 114.554 -0.078 0.000 2.928 80 T HA 0.401 4.682 4.350 -0.115 0.000 0.284 80 T C 0.359 175.010 174.700 -0.081 0.000 1.008 80 T CA -0.517 61.558 62.100 -0.042 0.000 1.057 80 T CB 1.551 70.413 68.868 -0.011 0.000 1.018 80 T HN -0.184 nan 8.240 nan 0.000 0.493 81 D N 1.554 121.940 120.400 -0.023 0.000 2.123 81 D HA -0.037 4.535 4.640 -0.115 0.000 0.196 81 D C 2.313 178.585 176.300 -0.046 0.000 0.992 81 D CA 1.904 55.890 54.000 -0.023 0.000 0.833 81 D CB -0.576 40.331 40.800 0.178 0.000 0.954 81 D HN 0.780 nan 8.370 nan 0.000 0.455 82 A N 0.645 123.470 122.820 0.008 0.000 1.940 82 A HA -0.235 4.016 4.320 -0.115 0.000 0.219 82 A C 2.012 179.590 177.584 -0.009 0.000 1.176 82 A CA 1.606 53.656 52.037 0.020 0.000 0.631 82 A CB -0.491 18.529 19.000 0.033 0.000 0.814 82 A HN 0.253 nan 8.150 nan 0.000 0.446 83 E N -0.265 119.908 120.200 -0.045 0.000 2.072 83 E HA -0.151 4.130 4.350 -0.115 0.000 0.190 83 E C 1.991 178.540 176.600 -0.085 0.000 0.982 83 E CA 1.187 57.559 56.400 -0.048 0.000 0.803 83 E CB -0.151 29.489 29.700 -0.099 0.000 0.755 83 E HN 0.602 nan 8.360 nan 0.000 0.453 84 K N 0.744 121.010 120.400 -0.223 0.000 2.147 84 K HA -0.165 4.087 4.320 -0.115 0.000 0.205 84 K C 1.761 178.237 176.600 -0.207 0.000 1.049 84 K CA 1.420 57.506 56.287 -0.334 0.000 0.936 84 K CB -0.035 31.933 32.500 -0.887 0.000 0.722 84 K HN 0.037 nan 8.250 nan 0.000 0.446 85 D N 0.751 121.083 120.400 -0.113 0.000 2.162 85 D HA -0.124 4.447 4.640 -0.115 0.000 0.203 85 D C 1.981 178.295 176.300 0.023 0.000 0.967 85 D CA 0.821 54.841 54.000 0.033 0.000 0.840 85 D CB 0.200 41.063 40.800 0.105 0.000 0.972 85 D HN 0.058 nan 8.370 nan 0.000 0.482 86 R N -1.148 119.374 120.500 0.037 0.000 2.075 86 R HA -0.191 4.080 4.340 -0.115 0.000 0.232 86 R C 2.161 178.516 176.300 0.092 0.000 1.126 86 R CA 1.077 57.213 56.100 0.060 0.000 0.963 86 R CB -0.589 29.755 30.300 0.073 0.000 0.858 86 R HN 0.275 nan 8.270 nan 0.000 0.435 87 Y N 1.211 121.503 120.300 -0.014 0.000 2.145 87 Y HA -0.225 4.256 4.550 -0.116 0.000 0.286 87 Y C 1.915 177.836 175.900 0.035 0.000 1.145 87 Y CA 1.569 59.682 58.100 0.021 0.000 1.148 87 Y CB -0.503 37.943 38.460 -0.022 0.000 0.981 87 Y HN 0.172 nan 8.280 nan 0.000 0.507 88 L N 1.058 122.189 121.223 -0.154 0.000 1.970 88 L HA -0.201 4.070 4.340 -0.115 0.000 0.212 88 L C 2.243 179.011 176.870 -0.170 0.000 1.071 88 L CA 2.095 56.784 54.840 -0.252 0.000 0.751 88 L CB -0.969 40.946 42.059 -0.240 0.000 0.889 88 L HN 0.152 nan 8.230 nan 0.000 0.432 89 K N -1.333 119.018 120.400 -0.082 0.000 2.097 89 K HA -0.141 4.110 4.320 -0.115 0.000 0.206 89 K C 1.863 178.446 176.600 -0.027 0.000 1.049 89 K CA 1.900 58.165 56.287 -0.038 0.000 0.933 89 K CB -0.362 32.133 32.500 -0.008 0.000 0.717 89 K HN 0.452 nan 8.250 nan 0.000 0.442 90 T N 0.487 115.025 114.554 -0.026 0.000 2.701 90 T HA -0.118 4.163 4.350 -0.115 0.000 0.263 90 T C 1.960 176.667 174.700 0.011 0.000 1.040 90 T CA 1.743 63.842 62.100 -0.002 0.000 1.147 90 T CB -0.413 68.471 68.868 0.027 0.000 0.865 90 T HN 0.235 nan 8.240 nan 0.000 0.426 91 T N 2.108 116.636 114.554 -0.043 0.000 2.720 91 T HA 0.002 4.283 4.350 -0.115 0.000 0.268 91 T C 1.960 176.693 174.700 0.054 0.000 1.037 91 T CA 0.917 63.012 62.100 -0.008 0.000 1.144 91 T CB -0.421 68.321 68.868 -0.210 0.000 0.864 91 T HN 0.294 nan 8.240 nan 0.000 0.444 92 I N 0.521 121.092 120.570 0.002 0.000 2.252 92 I HA -0.148 3.953 4.170 -0.115 0.000 0.245 92 I C 2.615 178.771 176.117 0.064 0.000 1.102 92 I CA 1.175 62.493 61.300 0.030 0.000 1.385 92 I CB -0.260 37.728 38.000 -0.020 0.000 1.064 92 I HN 0.202 nan 8.210 nan 0.000 0.414 93 K N 1.329 121.752 120.400 0.040 0.000 2.032 93 K HA -0.198 4.053 4.320 -0.115 0.000 0.209 93 K C 2.133 178.775 176.600 0.069 0.000 1.048 93 K CA 1.497 57.815 56.287 0.052 0.000 0.927 93 K CB -0.096 32.438 32.500 0.056 0.000 0.712 93 K HN 0.257 nan 8.250 nan 0.000 0.441 94 L N -0.264 120.989 121.223 0.051 0.000 2.046 94 L HA -0.161 4.110 4.340 -0.115 0.000 0.208 94 L C 2.353 179.180 176.870 -0.072 0.000 1.077 94 L CA 1.128 55.959 54.840 -0.015 0.000 0.747 94 L CB -0.508 41.496 42.059 -0.092 0.000 0.896 94 L HN 0.128 nan 8.230 nan 0.000 0.432 95 F N 0.756 120.630 119.950 -0.128 0.000 2.161 95 F HA -0.221 4.238 4.527 -0.113 0.000 0.300 95 F C 2.563 178.318 175.800 -0.074 0.000 1.089 95 F CA 1.566 59.492 58.000 -0.124 0.000 1.282 95 F CB -0.200 38.723 39.000 -0.128 0.000 1.010 95 F HN -0.069 nan 8.300 nan 0.000 0.485 96 K N -0.447 120.034 120.400 0.136 0.000 2.097 96 K HA -0.190 4.061 4.320 -0.115 0.000 0.205 96 K C 2.184 178.820 176.600 0.060 0.000 1.050 96 K CA 1.235 57.567 56.287 0.074 0.000 0.938 96 K CB -0.223 32.301 32.500 0.040 0.000 0.718 96 K HN 0.172 nan 8.250 nan 0.000 0.442 97 R N 1.401 121.924 120.500 0.038 0.000 2.092 97 R HA -0.050 4.221 4.340 -0.115 0.000 0.231 97 R C 2.061 178.412 176.300 0.086 0.000 1.119 97 R CA 1.087 57.208 56.100 0.035 0.000 0.970 97 R CB -0.144 30.140 30.300 -0.027 0.000 0.864 97 R HN 0.108 nan 8.270 nan 0.000 0.440 98 I N 0.904 121.457 120.570 -0.028 0.000 2.493 98 I HA -0.184 3.917 4.170 -0.115 0.000 0.254 98 I C 1.433 177.669 176.117 0.199 0.000 1.160 98 I CA 0.932 62.239 61.300 0.011 0.000 1.445 98 I CB -0.234 37.654 38.000 -0.187 0.000 1.086 98 I HN 0.257 nan 8.210 nan 0.000 0.433 99 N N 0.094 118.872 118.700 0.129 0.000 2.322 99 N HA -0.051 4.620 4.740 -0.115 0.000 0.194 99 N C 1.472 177.033 175.510 0.084 0.000 1.126 99 N CA 0.489 53.600 53.050 0.102 0.000 0.845 99 N CB 0.163 38.695 38.487 0.075 0.000 0.976 99 N HN 0.198 nan 8.380 nan 0.000 0.475 100 S N -1.917 113.857 115.700 0.123 0.000 2.556 100 S HA 0.166 4.567 4.470 -0.115 0.000 0.216 100 S C 0.256 174.851 174.600 -0.009 0.000 0.970 100 S CA -0.602 57.636 58.200 0.064 0.000 0.912 100 S CB -0.094 63.153 63.200 0.079 0.000 0.790 100 S HN 0.190 nan 8.310 nan 0.000 0.504 101 N N 1.060 119.732 118.700 -0.046 0.000 2.310 101 N HA 0.388 5.059 4.740 -0.115 0.000 0.292 101 N C -2.767 172.648 175.510 -0.159 0.000 1.049 101 N CA -1.890 50.991 53.050 -0.282 0.000 0.849 101 N CB 2.268 40.156 38.487 -0.998 0.000 1.532 101 N HN -0.244 nan 8.380 nan 0.000 0.479 102 P HA -0.160 nan 4.420 nan 0.000 0.218 102 P C 0.871 178.162 177.300 -0.014 0.000 1.154 102 P CA 1.924 64.991 63.100 -0.056 0.000 0.872 102 P CB 0.309 31.971 31.700 -0.063 0.000 0.790 103 A N -0.559 122.231 122.820 -0.051 0.000 1.898 103 A HA -0.049 4.202 4.320 -0.115 0.000 0.216 103 A C 2.493 180.173 177.584 0.160 0.000 1.181 103 A CA 2.006 54.077 52.037 0.056 0.000 0.620 103 A CB -1.790 17.227 19.000 0.029 0.000 0.819 103 A HN 0.291 nan 8.150 nan 0.000 0.442 104 G N -0.557 108.342 108.800 0.164 0.000 2.421 104 G HA2 -0.141 3.750 3.960 -0.115 0.000 0.217 104 G HA3 -0.141 3.750 3.960 -0.115 0.000 0.217 104 G C 1.373 176.337 174.900 0.108 0.000 1.143 104 G CA 0.865 46.097 45.100 0.220 0.000 0.784 104 G HN 0.653 nan 8.290 nan 0.000 0.541 105 E N 0.042 120.293 120.200 0.086 0.000 2.077 105 E HA -0.101 4.180 4.350 -0.115 0.000 0.193 105 E C 2.646 179.282 176.600 0.060 0.000 0.989 105 E CA 1.058 57.492 56.400 0.057 0.000 0.800 105 E CB -0.091 29.634 29.700 0.041 0.000 0.746 105 E HN 0.339 nan 8.360 nan 0.000 0.452 106 V N 1.263 121.242 119.914 0.109 0.000 2.548 106 V HA -0.190 3.861 4.120 -0.115 0.000 0.249 106 V C 2.201 178.363 176.094 0.113 0.000 1.055 106 V CA 0.988 63.388 62.300 0.167 0.000 1.065 106 V CB -0.287 31.686 31.823 0.251 0.000 0.681 106 V HN 0.201 nan 8.190 nan 0.000 0.462 107 L N -0.136 121.089 121.223 0.003 0.000 2.027 107 L HA -0.102 4.169 4.340 -0.115 0.000 0.206 107 L C 2.177 178.866 176.870 -0.301 0.000 1.074 107 L CA 1.903 56.458 54.840 -0.474 0.000 0.745 107 L CB -0.494 41.287 42.059 -0.464 0.000 0.898 107 L HN 0.189 nan 8.230 nan 0.000 0.433 108 L N -1.134 120.004 121.223 -0.141 0.000 2.056 108 L HA -0.219 4.052 4.340 -0.115 0.000 0.207 108 L C 2.657 179.428 176.870 -0.165 0.000 1.078 108 L CA 1.333 56.115 54.840 -0.095 0.000 0.749 108 L CB -0.665 41.392 42.059 -0.005 0.000 0.901 108 L HN 0.391 nan 8.230 nan 0.000 0.433 109 Q N -0.208 119.495 119.800 -0.162 0.000 2.045 109 Q HA -0.238 4.033 4.340 -0.115 0.000 0.206 109 Q C 2.266 177.940 176.000 -0.544 0.000 0.991 109 Q CA 1.617 57.218 55.803 -0.336 0.000 0.851 109 Q CB -0.003 28.723 28.738 -0.021 0.000 0.911 109 Q HN 0.395 nan 8.270 nan 0.000 0.418 110 E N 0.435 120.557 120.200 -0.131 0.000 2.058 110 E HA -0.176 4.105 4.350 -0.115 0.000 0.194 110 E C 1.976 178.598 176.600 0.037 0.000 0.997 110 E CA 0.961 57.404 56.400 0.072 0.000 0.801 110 E CB -0.254 29.498 29.700 0.086 0.000 0.746 110 E HN 0.446 nan 8.360 nan 0.000 0.450 111 I N 0.602 121.122 120.570 -0.084 0.000 2.361 111 I HA -0.230 3.871 4.170 -0.115 0.000 0.251 111 I C 2.517 178.615 176.117 -0.031 0.000 1.133 111 I CA 0.673 61.959 61.300 -0.023 0.000 1.413 111 I CB -0.149 37.815 38.000 -0.060 0.000 1.073 111 I HN -0.002 nan 8.210 nan 0.000 0.424 112 S N -0.006 115.575 115.700 -0.199 0.000 2.368 112 S HA -0.148 4.253 4.470 -0.115 0.000 0.224 112 S C 1.592 176.128 174.600 -0.107 0.000 1.029 112 S CA 1.246 59.302 58.200 -0.240 0.000 0.988 112 S CB -0.142 62.781 63.200 -0.461 0.000 0.838 112 S HN 0.407 nan 8.310 nan 0.000 0.462 113 Y N 0.751 121.128 120.300 0.129 0.000 2.471 113 Y HA 0.504 4.985 4.550 -0.115 0.000 0.286 113 Y C 0.971 177.119 175.900 0.414 0.000 1.188 113 Y CA -0.642 57.566 58.100 0.180 0.000 1.286 113 Y CB -0.735 37.787 38.460 0.103 0.000 1.072 113 Y HN 0.186 nan 8.280 nan 0.000 0.517 114 A N 1.200 124.256 122.820 0.394 0.000 3.094 114 A HA 0.293 4.544 4.320 -0.115 0.000 0.288 114 A C 0.196 177.896 177.584 0.194 0.000 1.519 114 A CA -0.681 51.547 52.037 0.317 0.000 1.227 114 A CB -0.629 18.592 19.000 0.367 0.000 1.175 114 A HN 0.194 nan 8.150 nan 0.000 0.568 115 K N 1.797 122.347 120.400 0.249 0.000 2.249 115 K HA 0.355 4.606 4.320 -0.115 0.000 0.280 115 K C -2.758 174.028 176.600 0.310 0.000 1.033 115 K CA -1.621 54.767 56.287 0.167 0.000 0.946 115 K CB 0.710 33.151 32.500 -0.098 0.000 1.005 115 K HN 0.266 nan 8.250 nan 0.000 0.469 116 P HA -0.060 nan 4.420 nan 0.000 0.271 116 P C -0.887 176.694 177.300 0.469 0.000 1.218 116 P CA -0.199 63.095 63.100 0.322 0.000 0.780 116 P CB 0.278 32.111 31.700 0.221 0.000 0.901 117 Y N 2.656 123.155 120.300 0.331 0.000 2.652 117 Y HA -0.004 4.477 4.550 -0.115 0.000 0.344 117 Y C 0.529 176.468 175.900 0.065 0.000 1.254 117 Y CA 0.381 58.492 58.100 0.019 0.000 1.480 117 Y CB 0.109 38.612 38.460 0.071 0.000 1.345 117 Y HN 0.197 nan 8.280 nan 0.000 0.617 118 L N 6.285 127.114 121.223 -0.657 0.000 2.583 118 L HA 0.388 4.659 4.340 -0.115 0.000 0.239 118 L C 0.501 177.253 176.870 -0.196 0.000 1.347 118 L CA 0.293 54.925 54.840 -0.347 0.000 1.246 118 L CB -1.229 40.563 42.059 -0.445 0.000 1.496 118 L HN 0.885 nan 8.230 nan 0.000 0.413 119 G N 0.878 109.685 108.800 0.011 0.000 2.353 119 G HA2 0.123 4.014 3.960 -0.115 0.000 0.308 119 G HA3 0.123 4.014 3.960 -0.115 0.000 0.308 119 G C -1.762 172.994 174.900 -0.241 0.000 1.418 119 G CA -0.726 44.396 45.100 0.036 0.000 0.966 119 G HN 0.456 nan 8.290 nan 0.000 0.638 120 N N -1.451 116.937 118.700 -0.520 0.000 3.157 120 N HA 0.464 5.135 4.740 -0.115 0.000 0.291 120 N C 0.691 175.764 175.510 -0.728 0.000 1.515 120 N CA -0.242 52.099 53.050 -1.183 0.000 0.807 120 N CB 1.018 39.369 38.487 -0.227 0.000 1.672 120 N HN 0.502 nan 8.380 nan 0.000 0.592 121 E N -1.252 118.753 120.200 -0.325 0.000 2.393 121 E HA -0.216 4.065 4.350 -0.115 0.000 0.201 121 E C -0.229 176.132 176.600 -0.399 0.000 1.025 121 E CA 1.185 57.519 56.400 -0.110 0.000 0.856 121 E CB -0.133 29.576 29.700 0.016 0.000 0.771 121 E HN 0.540 nan 8.360 nan 0.000 0.526 122 H N -1.089 117.753 119.070 -0.380 0.000 2.512 122 H HA 0.148 4.635 4.556 -0.115 0.000 0.276 122 H C -0.436 174.746 175.328 -0.243 0.000 1.126 122 H CA 0.248 56.118 56.048 -0.298 0.000 1.060 122 H CB 0.731 30.293 29.762 -0.333 0.000 1.646 122 H HN -0.011 nan 8.280 nan 0.000 0.571 123 T N -2.565 111.886 114.554 -0.173 0.000 2.908 123 T HA 0.422 4.703 4.350 -0.115 0.000 0.290 123 T C -2.844 171.769 174.700 -0.144 0.000 1.034 123 T CA -2.749 59.218 62.100 -0.221 0.000 1.010 123 T CB 2.115 70.822 68.868 -0.268 0.000 1.068 123 T HN -0.223 nan 8.240 nan 0.000 0.481 124 P HA 0.069 nan 4.420 nan 0.000 0.256 124 P C 0.768 178.058 177.300 -0.017 0.000 1.173 124 P CA -0.138 62.926 63.100 -0.059 0.000 0.768 124 P CB -0.179 31.498 31.700 -0.039 0.000 0.758 125 I N 2.283 122.843 120.570 -0.015 0.000 2.300 125 I HA -0.286 3.815 4.170 -0.115 0.000 0.252 125 I C 1.795 177.927 176.117 0.025 0.000 1.119 125 I CA 1.598 62.907 61.300 0.016 0.000 1.384 125 I CB -1.067 36.933 38.000 0.000 0.000 1.062 125 I HN 0.409 nan 8.210 nan 0.000 0.426 126 N N 1.505 120.203 118.700 -0.003 0.000 2.313 126 N HA -0.019 4.652 4.740 -0.115 0.000 0.207 126 N C -0.166 175.304 175.510 -0.068 0.000 1.141 126 N CA 0.019 53.052 53.050 -0.028 0.000 0.830 126 N CB -0.264 38.209 38.487 -0.023 0.000 1.008 126 N HN 0.715 nan 8.380 nan 0.000 0.481 127 E N -0.940 119.230 120.200 -0.051 0.000 2.366 127 E HA 0.331 4.612 4.350 -0.115 0.000 0.278 127 E C -1.587 175.017 176.600 0.007 0.000 0.923 127 E CA -0.910 55.445 56.400 -0.076 0.000 0.761 127 E CB 0.647 30.347 29.700 0.000 0.000 1.231 127 E HN -0.210 nan 8.360 nan 0.000 0.443 128 F N 2.320 122.245 119.950 -0.041 0.000 2.421 128 F HA 0.200 4.658 4.527 -0.115 0.000 0.358 128 F C 0.359 176.055 175.800 -0.173 0.000 1.115 128 F CA -0.434 57.470 58.000 -0.160 0.000 1.160 128 F CB 0.630 39.506 39.000 -0.206 0.000 1.123 128 F HN 0.555 nan 8.300 nan 0.000 0.508 129 H N 6.682 125.723 119.070 -0.050 0.000 2.360 129 H HA 0.249 4.736 4.556 -0.115 0.000 0.233 129 H C -1.889 173.341 175.328 -0.165 0.000 1.473 129 H CA -2.016 53.964 56.048 -0.114 0.000 1.352 129 H CB 1.114 30.837 29.762 -0.065 0.000 1.493 129 H HN 0.301 nan 8.280 nan 0.000 0.533 130 P HA -0.101 nan 4.420 nan 0.000 0.219 130 P C 0.429 177.600 177.300 -0.215 0.000 1.150 130 P CA 0.257 63.184 63.100 -0.290 0.000 0.814 130 P CB 0.605 31.995 31.700 -0.516 0.000 0.787 131 V N 1.130 120.843 119.914 -0.334 0.000 2.341 131 V HA 0.249 4.301 4.120 -0.115 0.000 0.248 131 V C 0.564 176.582 176.094 -0.127 0.000 1.107 131 V CA 0.784 62.946 62.300 -0.231 0.000 1.069 131 V CB -0.962 30.703 31.823 -0.263 0.000 1.177 131 V HN 0.222 nan 8.190 nan 0.000 0.492 132 T N 3.537 118.068 114.554 -0.037 0.000 2.907 132 T HA 0.221 4.503 4.350 -0.115 0.000 0.344 132 T C 0.753 175.440 174.700 -0.022 0.000 1.675 132 T CA -0.604 61.510 62.100 0.024 0.000 1.076 132 T CB 1.362 70.304 68.868 0.124 0.000 1.483 132 T HN 0.590 nan 8.240 nan 0.000 0.487 133 R N 1.020 121.491 120.500 -0.049 0.000 2.154 133 R HA -0.135 4.137 4.340 -0.115 0.000 0.248 133 R C 1.704 177.939 176.300 -0.108 0.000 1.155 133 R CA 2.823 58.853 56.100 -0.117 0.000 0.979 133 R CB -0.634 29.552 30.300 -0.189 0.000 0.869 133 R HN 0.760 nan 8.270 nan 0.000 0.452 134 T N -3.448 111.078 114.554 -0.047 0.000 3.088 134 T HA 0.006 4.287 4.350 -0.115 0.000 0.259 134 T C 1.420 176.133 174.700 0.021 0.000 1.122 134 T CA 1.040 63.135 62.100 -0.008 0.000 1.095 134 T CB 0.292 69.179 68.868 0.032 0.000 0.930 134 T HN 0.428 nan 8.240 nan 0.000 0.508 135 T N -1.348 113.212 114.554 0.010 0.000 2.969 135 T HA 0.347 4.628 4.350 -0.115 0.000 0.258 135 T C 0.726 175.426 174.700 -0.000 0.000 0.962 135 T CA 0.130 62.243 62.100 0.022 0.000 0.903 135 T CB 0.255 69.137 68.868 0.022 0.000 1.177 135 T HN 0.534 nan 8.240 nan 0.000 0.511 136 S N 0.981 116.665 115.700 -0.027 0.000 2.661 136 S HA 0.841 5.242 4.470 -0.115 0.000 0.285 136 S C -0.891 173.670 174.600 -0.066 0.000 1.138 136 S CA -0.439 57.736 58.200 -0.042 0.000 0.855 136 S CB 2.027 65.202 63.200 -0.043 0.000 1.136 136 S HN 0.916 nan 8.310 nan 0.000 0.484 137 V N -0.595 119.268 119.914 -0.085 0.000 2.823 137 V HA 0.671 4.722 4.120 -0.115 0.000 0.312 137 V C -0.941 175.100 176.094 -0.089 0.000 1.072 137 V CA -1.064 61.177 62.300 -0.100 0.000 0.937 137 V CB 1.629 33.373 31.823 -0.131 0.000 1.013 137 V HN 0.882 nan 8.190 nan 0.000 0.430 138 N N 3.364 122.021 118.700 -0.070 0.000 2.514 138 N HA 0.654 5.325 4.740 -0.115 0.000 0.277 138 N C -0.394 175.156 175.510 0.066 0.000 1.126 138 N CA -0.025 53.019 53.050 -0.009 0.000 0.978 138 N CB 1.603 40.083 38.487 -0.013 0.000 1.106 138 N HN 0.984 nan 8.380 nan 0.000 0.461 139 I N -2.493 118.162 120.570 0.141 0.000 2.969 139 I HA 0.609 4.710 4.170 -0.115 0.000 0.307 139 I C -0.638 175.573 176.117 0.157 0.000 1.149 139 I CA -1.104 60.313 61.300 0.195 0.000 1.008 139 I CB 2.388 40.363 38.000 -0.042 0.000 1.232 139 I HN 0.106 nan 8.210 nan 0.000 0.435 140 K N 2.362 122.760 120.400 -0.003 0.000 2.323 140 K HA 0.494 4.745 4.320 -0.115 0.000 0.259 140 K C -0.501 176.032 176.600 -0.110 0.000 0.947 140 K CA -0.422 55.717 56.287 -0.246 0.000 0.819 140 K CB 1.910 33.966 32.500 -0.739 0.000 1.109 140 K HN 0.777 nan 8.250 nan 0.000 0.429 141 S N 1.405 117.047 115.700 -0.095 0.000 2.614 141 S HA 0.038 4.439 4.470 -0.115 0.000 0.265 141 S C 1.179 175.749 174.600 -0.050 0.000 1.303 141 S CA 0.100 58.267 58.200 -0.055 0.000 1.000 141 S CB 0.735 63.906 63.200 -0.048 0.000 0.935 141 S HN 0.750 nan 8.310 nan 0.000 0.551 142 S N 0.988 116.674 115.700 -0.024 0.000 2.447 142 S HA -0.086 4.315 4.470 -0.115 0.000 0.233 142 S C 1.418 175.996 174.600 -0.036 0.000 1.006 142 S CA 1.281 59.471 58.200 -0.018 0.000 0.957 142 S CB -0.986 62.211 63.200 -0.005 0.000 0.773 142 S HN 0.903 nan 8.310 nan 0.000 0.507 143 T N -1.849 112.681 114.554 -0.040 0.000 3.122 143 T HA 0.285 4.566 4.350 -0.115 0.000 0.250 143 T C 0.488 175.153 174.700 -0.059 0.000 1.067 143 T CA 0.090 62.164 62.100 -0.042 0.000 0.966 143 T CB -0.806 68.043 68.868 -0.032 0.000 1.002 143 T HN 0.413 nan 8.240 nan 0.000 0.542 144 N N -0.117 118.535 118.700 -0.080 0.000 2.780 144 N HA -0.140 4.531 4.740 -0.115 0.000 0.248 144 N C -0.947 174.501 175.510 -0.103 0.000 1.102 144 N CA 0.482 53.464 53.050 -0.113 0.000 0.697 144 N CB -1.740 36.679 38.487 -0.114 0.000 1.028 144 N HN 0.436 nan 8.380 nan 0.000 0.554 145 V N 1.003 120.867 119.914 -0.083 0.000 2.370 145 V HA 0.267 4.318 4.120 -0.115 0.000 0.279 145 V C 0.651 176.704 176.094 -0.068 0.000 1.029 145 V CA -0.546 61.715 62.300 -0.064 0.000 0.870 145 V CB 1.603 33.400 31.823 -0.042 0.000 0.984 145 V HN 0.086 nan 8.190 nan 0.000 0.451 146 K N 3.816 124.181 120.400 -0.058 0.000 2.258 146 K HA 0.602 4.853 4.320 -0.115 0.000 0.284 146 K C 0.224 176.823 176.600 -0.002 0.000 1.051 146 K CA -0.074 56.197 56.287 -0.028 0.000 0.923 146 K CB 1.192 33.692 32.500 0.001 0.000 1.046 146 K HN 0.931 nan 8.250 nan 0.000 0.474 147 S N 0.690 116.396 115.700 0.010 0.000 2.929 147 S HA 0.549 4.950 4.470 -0.115 0.000 0.311 147 S C -0.790 173.812 174.600 0.004 0.000 1.213 147 S CA -0.921 57.282 58.200 0.004 0.000 0.908 147 S CB 1.538 64.735 63.200 -0.005 0.000 1.287 147 S HN 0.321 nan 8.310 nan 0.000 0.594 148 S N 0.185 115.881 115.700 -0.007 0.000 2.599 148 S HA 0.859 5.260 4.470 -0.115 0.000 0.287 148 S C -0.954 173.633 174.600 -0.022 0.000 1.105 148 S CA -0.700 57.487 58.200 -0.022 0.000 0.899 148 S CB 1.162 64.347 63.200 -0.025 0.000 1.100 148 S HN 0.994 nan 8.310 nan 0.000 0.482 149 I N -0.514 120.025 120.570 -0.051 0.000 2.802 149 I HA 0.675 4.776 4.170 -0.115 0.000 0.298 149 I C -1.026 175.072 176.117 -0.030 0.000 1.176 149 I CA -1.377 59.897 61.300 -0.043 0.000 1.025 149 I CB 1.727 39.658 38.000 -0.115 0.000 1.243 149 I HN 0.704 nan 8.210 nan 0.000 0.424 150 I N 3.348 123.932 120.570 0.023 0.000 2.428 150 I HA 0.798 4.900 4.170 -0.115 0.000 0.296 150 I C -0.996 175.149 176.117 0.045 0.000 0.985 150 I CA -0.706 60.616 61.300 0.036 0.000 1.260 150 I CB 1.684 39.730 38.000 0.077 0.000 1.389 150 I HN 0.687 nan 8.210 nan 0.000 0.484 151 L N 2.716 123.971 121.223 0.053 0.000 2.491 151 L HA 0.682 4.953 4.340 -0.115 0.000 0.254 151 L C -0.291 176.639 176.870 0.100 0.000 1.048 151 L CA -0.585 54.319 54.840 0.106 0.000 0.855 151 L CB 1.005 43.151 42.059 0.145 0.000 1.466 151 L HN 0.462 nan 8.230 nan 0.000 0.409 152 N N 0.222 118.991 118.700 0.116 0.000 2.333 152 N HA 0.312 4.983 4.740 -0.115 0.000 0.183 152 N C -0.217 175.355 175.510 0.104 0.000 1.030 152 N CA 1.103 54.216 53.050 0.105 0.000 0.867 152 N CB 0.030 38.574 38.487 0.094 0.000 1.027 152 N HN 0.672 nan 8.380 nan 0.000 0.435 153 L N -0.099 121.192 121.223 0.113 0.000 2.422 153 L HA 0.645 4.916 4.340 -0.115 0.000 0.264 153 L C -1.773 175.176 176.870 0.132 0.000 0.984 153 L CA -1.038 53.865 54.840 0.105 0.000 0.819 153 L CB 1.868 43.984 42.059 0.096 0.000 1.330 153 L HN -0.063 nan 8.230 nan 0.000 0.410 154 L N 4.411 125.701 121.223 0.112 0.000 2.362 154 L HA 0.813 5.085 4.340 -0.115 0.000 0.275 154 L C -1.285 175.660 176.870 0.126 0.000 0.998 154 L CA -0.385 54.535 54.840 0.133 0.000 0.820 154 L CB 2.123 44.241 42.059 0.098 0.000 1.270 154 L HN 0.501 nan 8.230 nan 0.000 0.415 155 V N 6.016 126.027 119.914 0.163 0.000 2.483 155 V HA 0.565 4.616 4.120 -0.115 0.000 0.295 155 V C -0.047 176.184 176.094 0.229 0.000 1.035 155 V CA -0.493 61.927 62.300 0.199 0.000 0.896 155 V CB 1.523 33.479 31.823 0.222 0.000 0.986 155 V HN 0.656 nan 8.190 nan 0.000 0.447 156 L N 2.619 123.990 121.223 0.246 0.000 2.350 156 L HA 0.743 5.014 4.340 -0.115 0.000 0.260 156 L C 0.836 177.864 176.870 0.263 0.000 1.015 156 L CA -0.677 54.295 54.840 0.221 0.000 0.821 156 L CB 2.144 44.276 42.059 0.121 0.000 1.370 156 L HN 0.757 nan 8.230 nan 0.000 0.416 157 G N 0.268 109.123 108.800 0.092 0.000 2.683 157 G HA2 0.445 4.336 3.960 -0.115 0.000 0.260 157 G HA3 0.445 4.336 3.960 -0.115 0.000 0.260 157 G C 0.056 174.970 174.900 0.023 0.000 1.238 157 G CA 0.034 45.028 45.100 -0.176 0.000 0.934 157 G HN 0.798 nan 8.290 nan 0.000 0.534 158 A N -0.853 122.003 122.820 0.059 0.000 2.547 158 A HA 0.534 4.785 4.320 -0.115 0.000 0.233 158 A C 1.130 178.807 177.584 0.156 0.000 1.067 158 A CA 0.687 52.806 52.037 0.137 0.000 0.763 158 A CB -0.187 18.925 19.000 0.187 0.000 1.007 158 A HN 1.353 nan 8.150 nan 0.000 0.506 159 G N 0.239 109.075 108.800 0.060 0.000 2.543 159 G HA2 0.467 4.358 3.960 -0.115 0.000 0.267 159 G HA3 0.467 4.358 3.960 -0.115 0.000 0.267 159 G C -1.589 173.043 174.900 -0.448 0.000 1.406 159 G CA -0.535 44.527 45.100 -0.063 0.000 1.048 159 G HN 0.433 nan 8.290 nan 0.000 0.548 160 P HA -0.127 nan 4.420 nan 0.000 0.216 160 P C 0.401 177.278 177.300 -0.705 0.000 1.167 160 P CA 1.407 63.960 63.100 -0.912 0.000 0.914 160 P CB 0.116 31.542 31.700 -0.457 0.000 0.793 161 D N -0.928 119.057 120.400 -0.693 0.000 2.422 161 D HA 0.055 4.626 4.640 -0.115 0.000 0.227 161 D C 1.153 177.207 176.300 -0.411 0.000 1.190 161 D CA -0.034 53.448 54.000 -0.863 0.000 0.905 161 D CB -0.476 39.960 40.800 -0.607 0.000 1.034 161 D HN 0.026 nan 8.370 nan 0.000 0.507 162 I N 2.808 123.173 120.570 -0.343 0.000 2.423 162 I HA -0.260 3.841 4.170 -0.115 0.000 0.254 162 I C 1.467 177.651 176.117 0.112 0.000 1.151 162 I CA 0.513 61.787 61.300 -0.044 0.000 1.421 162 I CB -0.247 37.784 38.000 0.052 0.000 1.079 162 I HN 0.366 nan 8.210 nan 0.000 0.431 163 F N 1.132 120.919 119.950 -0.272 0.000 2.365 163 F HA 0.007 4.465 4.527 -0.116 0.000 0.300 163 F C 1.563 177.283 175.800 -0.133 0.000 1.090 163 F CA 0.326 58.115 58.000 -0.353 0.000 1.408 163 F CB -0.707 37.804 39.000 -0.816 0.000 1.060 163 F HN 0.094 nan 8.300 nan 0.000 0.534 164 E N 1.032 121.286 120.200 0.091 0.000 2.313 164 E HA 0.091 4.372 4.350 -0.115 0.000 0.276 164 E C -0.425 176.264 176.600 0.147 0.000 1.031 164 E CA -0.193 56.283 56.400 0.126 0.000 0.857 164 E CB 0.509 30.254 29.700 0.075 0.000 1.040 164 E HN 0.010 nan 8.360 nan 0.000 0.408 165 N N 1.209 120.031 118.700 0.204 0.000 2.269 165 N HA 0.373 5.044 4.740 -0.115 0.000 0.304 165 N C -1.244 174.424 175.510 0.263 0.000 1.072 165 N CA -0.364 52.832 53.050 0.243 0.000 0.802 165 N CB 1.995 40.660 38.487 0.296 0.000 1.348 165 N HN 0.524 nan 8.380 nan 0.000 0.484 166 S N -0.726 115.130 115.700 0.260 0.000 2.672 166 S HA 0.716 5.117 4.470 -0.115 0.000 0.271 166 S C -1.274 173.438 174.600 0.186 0.000 1.171 166 S CA -0.772 57.576 58.200 0.245 0.000 0.817 166 S CB 1.742 65.102 63.200 0.268 0.000 1.150 166 S HN 0.346 nan 8.310 nan 0.000 0.478 167 S N 0.717 116.507 115.700 0.150 0.000 2.653 167 S HA 0.634 5.035 4.470 -0.115 0.000 0.268 167 S C -1.705 172.942 174.600 0.080 0.000 1.153 167 S CA -0.749 57.484 58.200 0.055 0.000 1.036 167 S CB -0.030 63.247 63.200 0.129 0.000 1.103 167 S HN 1.350 nan 8.310 nan 0.000 0.466 168 Y N 2.530 122.871 120.300 0.069 0.000 2.524 168 Y HA 0.862 5.342 4.550 -0.116 0.000 0.347 168 Y C -3.112 172.827 175.900 0.065 0.000 1.005 168 Y CA -2.564 55.558 58.100 0.036 0.000 1.025 168 Y CB 1.258 39.724 38.460 0.011 0.000 1.275 168 Y HN 0.346 nan 8.280 nan 0.000 0.460 169 P HA 0.185 nan 4.420 nan 0.000 0.279 169 P C -0.525 176.927 177.300 0.254 0.000 1.252 169 P CA -0.305 62.896 63.100 0.167 0.000 0.811 169 P CB 2.289 34.062 31.700 0.121 0.000 1.035 170 V N 3.066 123.095 119.914 0.192 0.000 2.775 170 V HA 0.242 4.293 4.120 -0.115 0.000 0.299 170 V C 1.083 177.267 176.094 0.150 0.000 1.062 170 V CA 0.150 62.577 62.300 0.211 0.000 1.063 170 V CB -0.031 31.808 31.823 0.027 0.000 0.994 170 V HN 0.578 nan 8.190 nan 0.000 0.483 171 R N 1.752 122.373 120.500 0.202 0.000 2.867 171 R HA 0.491 4.762 4.340 -0.115 0.000 0.268 171 R C -0.826 175.544 176.300 0.117 0.000 1.014 171 R CA -1.041 55.124 56.100 0.108 0.000 0.946 171 R CB 1.926 32.274 30.300 0.079 0.000 1.208 171 R HN 0.617 nan 8.270 nan 0.000 0.477 172 K N 2.545 123.000 120.400 0.092 0.000 2.284 172 K HA 0.249 4.501 4.320 -0.115 0.000 0.287 172 K C -0.735 175.924 176.600 0.098 0.000 1.081 172 K CA -0.255 56.097 56.287 0.109 0.000 0.910 172 K CB 0.380 32.987 32.500 0.178 0.000 1.088 172 K HN 0.431 nan 8.250 nan 0.000 0.478 173 L N 5.637 126.919 121.223 0.099 0.000 2.319 173 L HA 0.223 4.494 4.340 -0.115 0.000 0.280 173 L C 0.329 177.220 176.870 0.034 0.000 1.099 173 L CA -0.508 54.380 54.840 0.079 0.000 0.828 173 L CB 0.747 42.870 42.059 0.106 0.000 1.150 173 L HN 0.520 nan 8.230 nan 0.000 0.442 174 M N 1.376 120.984 119.600 0.014 0.000 2.359 174 M HA 0.157 4.568 4.480 -0.115 0.000 0.322 174 M C 0.800 177.100 176.300 0.002 0.000 1.166 174 M CA -0.424 54.868 55.300 -0.014 0.000 1.067 174 M CB 0.836 33.418 32.600 -0.030 0.000 1.523 174 M HN 0.447 nan 8.290 nan 0.000 0.467 175 D N 0.650 121.048 120.400 -0.002 0.000 2.351 175 D HA -0.080 4.491 4.640 -0.115 0.000 0.216 175 D C 1.187 177.491 176.300 0.007 0.000 0.968 175 D CA 0.998 55.001 54.000 0.005 0.000 0.899 175 D CB 0.284 41.087 40.800 0.004 0.000 0.907 175 D HN 0.545 nan 8.370 nan 0.000 0.514 176 S N -1.156 114.548 115.700 0.007 0.000 2.622 176 S HA 0.306 4.707 4.470 -0.115 0.000 0.236 176 S C 1.416 176.023 174.600 0.012 0.000 0.956 176 S CA 0.646 58.852 58.200 0.010 0.000 0.971 176 S CB -0.320 62.888 63.200 0.013 0.000 0.782 176 S HN 0.339 nan 8.310 nan 0.000 0.468 177 G N 0.341 109.148 108.800 0.011 0.000 2.228 177 G HA2 -0.245 3.646 3.960 -0.115 0.000 0.270 177 G HA3 -0.245 3.646 3.960 -0.115 0.000 0.270 177 G C 0.552 175.460 174.900 0.013 0.000 0.976 177 G CA 0.243 45.350 45.100 0.011 0.000 0.636 177 G HN 0.983 nan 8.290 nan 0.000 0.542 178 G N -1.469 107.341 108.800 0.016 0.000 2.588 178 G HA2 0.637 4.529 3.960 -0.115 0.000 0.281 178 G HA3 0.637 4.529 3.960 -0.115 0.000 0.281 178 G C -0.574 174.343 174.900 0.029 0.000 1.236 178 G CA 0.155 45.269 45.100 0.023 0.000 0.969 178 G HN 0.996 nan 8.290 nan 0.000 0.504 179 V N -0.083 119.855 119.914 0.040 0.000 2.709 179 V HA 0.378 4.429 4.120 -0.115 0.000 0.308 179 V C -1.426 174.722 176.094 0.091 0.000 1.062 179 V CA -0.737 61.595 62.300 0.052 0.000 0.901 179 V CB 1.761 33.599 31.823 0.026 0.000 1.003 179 V HN 0.700 nan 8.190 nan 0.000 0.425 180 Y N 3.442 123.720 120.300 -0.036 0.000 2.335 180 Y HA 0.597 5.078 4.550 -0.114 0.000 0.338 180 Y C -0.432 175.486 175.900 0.030 0.000 0.977 180 Y CA -1.083 57.002 58.100 -0.025 0.000 1.114 180 Y CB 1.482 39.853 38.460 -0.148 0.000 1.182 180 Y HN 0.686 nan 8.280 nan 0.000 0.463 181 D N 8.295 128.379 120.400 -0.527 0.000 2.373 181 D HA 0.305 4.876 4.640 -0.115 0.000 0.227 181 D C -2.197 173.737 176.300 -0.609 0.000 1.091 181 D CA -2.382 51.376 54.000 -0.404 0.000 0.840 181 D CB 2.275 42.967 40.800 -0.181 0.000 1.060 181 D HN 0.378 nan 8.370 nan 0.000 0.502 182 P HA -0.082 nan 4.420 nan 0.000 0.223 182 P C 1.138 178.487 177.300 0.083 0.000 1.151 182 P CA 0.706 63.719 63.100 -0.144 0.000 0.787 182 P CB 0.242 31.975 31.700 0.056 0.000 0.788 183 S N -1.744 113.984 115.700 0.046 0.000 2.603 183 S HA 0.038 4.439 4.470 -0.115 0.000 0.220 183 S C 1.299 175.968 174.600 0.114 0.000 0.967 183 S CA 0.369 58.643 58.200 0.123 0.000 0.920 183 S CB -1.354 61.915 63.200 0.115 0.000 0.773 183 S HN 0.163 nan 8.310 nan 0.000 0.529 184 N N 1.469 120.203 118.700 0.056 0.000 2.280 184 N HA 0.071 4.742 4.740 -0.115 0.000 0.192 184 N C -0.457 175.121 175.510 0.114 0.000 1.109 184 N CA 0.575 53.672 53.050 0.078 0.000 0.855 184 N CB 0.360 38.865 38.487 0.031 0.000 0.974 184 N HN 0.593 nan 8.380 nan 0.000 0.482 185 D N -1.211 119.268 120.400 0.133 0.000 3.007 185 D HA 0.153 4.725 4.640 -0.115 0.000 0.363 185 D C 0.904 177.205 176.300 0.002 0.000 1.474 185 D CA -0.301 53.761 54.000 0.103 0.000 0.767 185 D CB -0.161 40.724 40.800 0.143 0.000 1.227 185 D HN 0.127 nan 8.370 nan 0.000 0.471 186 G N 0.380 109.272 108.800 0.153 0.000 2.320 186 G HA2 -0.431 3.460 3.960 -0.115 0.000 0.242 186 G HA3 -0.431 3.460 3.960 -0.115 0.000 0.242 186 G C 0.762 175.708 174.900 0.077 0.000 1.033 186 G CA 0.379 45.603 45.100 0.208 0.000 0.620 186 G HN 0.310 nan 8.290 nan 0.000 0.517 187 F N 1.603 121.638 119.950 0.141 0.000 2.098 187 F HA 0.379 4.837 4.527 -0.115 0.000 0.294 187 F C 2.237 178.175 175.800 0.229 0.000 1.107 187 F CA 2.319 60.409 58.000 0.150 0.000 1.234 187 F CB -0.770 38.317 39.000 0.145 0.000 1.002 187 F HN 1.253 nan 8.300 nan 0.000 0.472 188 G N -0.347 108.685 108.800 0.387 0.000 2.795 188 G HA2 0.147 4.038 3.960 -0.115 0.000 0.664 188 G HA3 0.147 4.038 3.960 -0.115 0.000 0.664 188 G C -0.464 174.581 174.900 0.240 0.000 1.381 188 G CA -0.492 44.776 45.100 0.280 0.000 0.853 188 G HN 0.931 nan 8.290 nan 0.000 0.545 189 S N -1.507 114.300 115.700 0.179 0.000 2.661 189 S HA 0.714 5.116 4.470 -0.115 0.000 0.268 189 S C -0.117 174.553 174.600 0.116 0.000 1.162 189 S CA -0.486 57.797 58.200 0.137 0.000 0.817 189 S CB 1.067 64.328 63.200 0.101 0.000 1.141 189 S HN 1.388 nan 8.310 nan 0.000 0.477 190 I N 2.405 123.027 120.570 0.086 0.000 2.775 190 I HA 0.080 4.181 4.170 -0.115 0.000 0.290 190 I C 0.517 176.678 176.117 0.074 0.000 1.203 190 I CA 0.286 61.630 61.300 0.073 0.000 1.433 190 I CB 0.128 38.152 38.000 0.041 0.000 1.354 190 I HN 0.574 nan 8.210 nan 0.000 0.579 191 N N 7.386 126.129 118.700 0.071 0.000 2.392 191 N HA 0.443 5.114 4.740 -0.115 0.000 0.283 191 N C -1.041 174.471 175.510 0.003 0.000 1.003 191 N CA -0.521 52.558 53.050 0.049 0.000 0.892 191 N CB 1.443 39.972 38.487 0.070 0.000 1.193 191 N HN 0.416 nan 8.380 nan 0.000 0.487 192 I N 2.817 123.328 120.570 -0.098 0.000 2.321 192 I HA 0.239 4.340 4.170 -0.115 0.000 0.291 192 I C -0.166 175.817 176.117 -0.222 0.000 0.998 192 I CA -0.821 60.377 61.300 -0.170 0.000 1.227 192 I CB 1.686 39.524 38.000 -0.272 0.000 1.368 192 I HN 0.077 nan 8.210 nan 0.000 0.466 193 V N 5.488 125.373 119.914 -0.048 0.000 2.384 193 V HA 0.250 4.301 4.120 -0.115 0.000 0.287 193 V C 0.133 176.296 176.094 0.115 0.000 1.020 193 V CA -0.421 61.899 62.300 0.033 0.000 0.850 193 V CB 1.790 33.674 31.823 0.101 0.000 0.987 193 V HN 0.700 nan 8.190 nan 0.000 0.436 194 T N 6.663 121.295 114.554 0.131 0.000 2.747 194 T HA 0.405 4.686 4.350 -0.115 0.000 0.301 194 T C -0.617 174.279 174.700 0.327 0.000 0.952 194 T CA 0.073 62.296 62.100 0.205 0.000 0.983 194 T CB -0.117 68.856 68.868 0.174 0.000 0.930 194 T HN 0.398 nan 8.240 nan 0.000 0.494 195 F N 2.657 122.740 119.950 0.222 0.000 2.443 195 F HA 0.608 5.065 4.527 -0.116 0.000 0.335 195 F C 0.112 176.107 175.800 0.326 0.000 1.104 195 F CA -0.954 57.199 58.000 0.255 0.000 1.013 195 F CB 1.666 40.814 39.000 0.247 0.000 1.136 195 F HN 0.367 nan 8.300 nan 0.000 0.470 196 S N 7.271 122.677 115.700 -0.490 0.000 2.652 196 S HA 0.376 4.777 4.470 -0.115 0.000 0.252 196 S C -2.149 172.086 174.600 -0.608 0.000 1.219 196 S CA -1.052 56.958 58.200 -0.317 0.000 1.151 196 S CB 0.947 64.112 63.200 -0.058 0.000 1.080 196 S HN 0.564 nan 8.310 nan 0.000 0.481 197 P HA 0.179 nan 4.420 nan 0.000 0.257 197 P C 0.749 177.921 177.300 -0.214 0.000 1.281 197 P CA -0.048 62.799 63.100 -0.421 0.000 0.826 197 P CB 0.474 32.053 31.700 -0.201 0.000 1.237 198 E N -0.098 119.977 120.200 -0.207 0.000 2.110 198 E HA -0.086 4.195 4.350 -0.115 0.000 0.193 198 E C 0.076 176.307 176.600 -0.616 0.000 0.988 198 E CA 1.203 57.381 56.400 -0.370 0.000 0.804 198 E CB -0.197 29.246 29.700 -0.428 0.000 0.745 198 E HN 0.443 nan 8.360 nan 0.000 0.458 199 Y N -0.914 119.279 120.300 -0.179 0.000 2.536 199 Y HA 0.448 4.929 4.550 -0.115 0.000 0.347 199 Y C -0.092 175.725 175.900 -0.139 0.000 1.000 199 Y CA -1.073 56.901 58.100 -0.208 0.000 1.051 199 Y CB 1.891 40.087 38.460 -0.440 0.000 1.259 199 Y HN -0.282 nan 8.280 nan 0.000 0.468 200 E N 1.026 121.244 120.200 0.030 0.000 2.292 200 E HA 0.306 4.587 4.350 -0.115 0.000 0.272 200 E C -1.479 175.015 176.600 -0.176 0.000 0.881 200 E CA -0.953 55.408 56.400 -0.066 0.000 0.754 200 E CB 0.843 30.470 29.700 -0.122 0.000 1.201 200 E HN 0.401 nan 8.360 nan 0.000 0.425 201 Y N 1.187 121.278 120.300 -0.348 0.000 2.511 201 Y HA 0.490 4.974 4.550 -0.110 0.000 0.347 201 Y C 0.331 176.033 175.900 -0.330 0.000 1.257 201 Y CA -0.293 57.353 58.100 -0.756 0.000 1.469 201 Y CB 0.295 37.931 38.460 -1.373 0.000 1.353 201 Y HN 0.372 nan 8.280 nan 0.000 0.617 202 T N 1.364 115.865 114.554 -0.088 0.000 2.907 202 T HA 0.756 5.037 4.350 -0.115 0.000 0.292 202 T C -1.039 173.833 174.700 0.286 0.000 1.043 202 T CA -0.759 61.355 62.100 0.024 0.000 1.003 202 T CB 1.495 70.317 68.868 -0.076 0.000 1.084 202 T HN 0.987 nan 8.240 nan 0.000 0.483 203 F N -0.448 119.563 119.950 0.102 0.000 2.664 203 F HA 0.782 5.243 4.527 -0.110 0.000 0.317 203 F C -1.165 174.730 175.800 0.159 0.000 1.108 203 F CA -1.333 56.756 58.000 0.147 0.000 0.957 203 F CB 1.242 40.365 39.000 0.205 0.000 1.365 203 F HN 0.458 nan 8.300 nan 0.000 0.475 204 N N 1.220 120.091 118.700 0.285 0.000 2.361 204 N HA 0.248 4.919 4.740 -0.115 0.000 0.302 204 N C -1.441 174.265 175.510 0.326 0.000 1.074 204 N CA -0.367 52.787 53.050 0.173 0.000 0.850 204 N CB 1.764 40.316 38.487 0.107 0.000 1.228 204 N HN 0.789 nan 8.380 nan 0.000 0.491 215 E N 1.238 121.409 120.200 -0.048 0.000 2.312 215 E HA 0.728 5.009 4.350 -0.115 0.000 0.259 215 E C -1.294 175.138 176.600 -0.280 0.000 1.122 215 E CA -0.008 56.270 56.400 -0.203 0.000 0.922 215 E CB 1.552 31.134 29.700 -0.198 0.000 1.109 215 E HN 0.404 nan 8.360 nan 0.000 0.442 216 S N 1.137 116.496 115.700 -0.568 0.000 2.733 216 S HA 0.528 4.929 4.470 -0.115 0.000 0.294 216 S C -1.477 172.672 174.600 -0.752 0.000 1.149 216 S CA -0.607 57.302 58.200 -0.485 0.000 1.034 216 S CB 0.146 63.170 63.200 -0.294 0.000 1.015 216 S HN 0.333 nan 8.310 nan 0.000 0.486 217 F N 1.907 121.501 119.950 -0.592 0.000 2.575 217 F HA 0.651 5.109 4.527 -0.115 0.000 0.330 217 F C 0.132 175.595 175.800 -0.561 0.000 1.056 217 F CA -1.010 56.610 58.000 -0.633 0.000 0.964 217 F CB 1.071 39.553 39.000 -0.863 0.000 1.258 217 F HN 0.368 nan 8.300 nan 0.000 0.484 218 I N 1.196 121.671 120.570 -0.160 0.000 2.562 218 I HA 0.720 4.821 4.170 -0.115 0.000 0.301 218 I C -0.287 175.810 176.117 -0.033 0.000 1.003 218 I CA -0.625 60.576 61.300 -0.165 0.000 1.127 218 I CB 1.384 39.240 38.000 -0.240 0.000 1.304 218 I HN 0.755 nan 8.210 nan 0.000 0.446 219 A N 4.888 127.605 122.820 -0.171 0.000 2.280 219 A HA 0.218 4.469 4.320 -0.115 0.000 0.268 219 A C -0.562 177.061 177.584 0.065 0.000 1.111 219 A CA -0.350 51.612 52.037 -0.123 0.000 0.814 219 A CB 0.297 18.850 19.000 -0.746 0.000 1.093 219 A HN 0.737 nan 8.150 nan 0.000 0.498 220 D N -0.438 120.025 120.400 0.105 0.000 2.274 220 D HA 0.367 4.938 4.640 -0.115 0.000 0.239 220 D C -1.893 174.438 176.300 0.053 0.000 1.104 220 D CA -1.758 52.336 54.000 0.157 0.000 0.840 220 D CB 1.506 42.375 40.800 0.115 0.000 1.100 220 D HN 0.020 nan 8.370 nan 0.000 0.477 221 P HA -0.108 nan 4.420 nan 0.000 0.216 221 P C 0.945 178.291 177.300 0.077 0.000 1.150 221 P CA 1.317 64.458 63.100 0.069 0.000 0.837 221 P CB 0.268 31.963 31.700 -0.010 0.000 0.786 222 A N -0.432 122.377 122.820 -0.019 0.000 1.940 222 A HA -0.184 4.067 4.320 -0.115 0.000 0.219 222 A C 2.067 179.525 177.584 -0.211 0.000 1.176 222 A CA 1.481 53.427 52.037 -0.152 0.000 0.631 222 A CB -1.439 17.448 19.000 -0.188 0.000 0.814 222 A HN 0.062 nan 8.150 nan 0.000 0.446 223 I N -0.072 120.412 120.570 -0.143 0.000 2.439 223 I HA -0.105 3.996 4.170 -0.115 0.000 0.251 223 I C 2.440 178.572 176.117 0.024 0.000 1.139 223 I CA 1.325 62.563 61.300 -0.102 0.000 1.438 223 I CB -1.421 36.549 38.000 -0.049 0.000 1.085 223 I HN 0.209 nan 8.210 nan 0.000 0.427 224 S N 1.238 116.991 115.700 0.088 0.000 2.355 224 S HA -0.149 4.252 4.470 -0.115 0.000 0.222 224 S C 1.995 176.712 174.600 0.195 0.000 1.031 224 S CA 1.047 59.367 58.200 0.201 0.000 0.993 224 S CB -0.440 62.922 63.200 0.269 0.000 0.859 224 S HN 0.335 nan 8.310 nan 0.000 0.453 225 L N 2.120 123.375 121.223 0.054 0.000 2.042 225 L HA -0.040 4.231 4.340 -0.115 0.000 0.210 225 L C 2.327 179.066 176.870 -0.218 0.000 1.076 225 L CA 1.974 56.672 54.840 -0.235 0.000 0.749 225 L CB -1.084 40.530 42.059 -0.741 0.000 0.893 225 L HN 0.247 nan 8.230 nan 0.000 0.432 226 A N -1.387 121.308 122.820 -0.208 0.000 1.940 226 A HA -0.324 3.927 4.320 -0.115 0.000 0.219 226 A C 2.260 179.794 177.584 -0.083 0.000 1.176 226 A CA 1.867 53.789 52.037 -0.191 0.000 0.631 226 A CB -1.103 17.795 19.000 -0.170 0.000 0.814 226 A HN 0.752 nan 8.150 nan 0.000 0.446 227 H N -0.067 118.967 119.070 -0.060 0.000 2.290 227 H HA -0.128 4.357 4.556 -0.118 0.000 0.298 227 H C 1.957 177.267 175.328 -0.029 0.000 1.087 227 H CA 2.087 58.124 56.048 -0.017 0.000 1.291 227 H CB 0.061 29.892 29.762 0.116 0.000 1.369 227 H HN 0.398 nan 8.280 nan 0.000 0.492 228 E N 0.448 120.737 120.200 0.150 0.000 2.110 228 E HA -0.127 4.154 4.350 -0.115 0.000 0.193 228 E C 2.589 179.197 176.600 0.014 0.000 0.988 228 E CA 0.833 57.335 56.400 0.171 0.000 0.804 228 E CB -0.272 29.559 29.700 0.219 0.000 0.745 228 E HN 0.561 nan 8.360 nan 0.000 0.458 229 L N 0.428 121.595 121.223 -0.094 0.000 2.131 229 L HA -0.118 4.154 4.340 -0.115 0.000 0.210 229 L C 2.462 179.193 176.870 -0.231 0.000 1.092 229 L CA 0.772 55.522 54.840 -0.150 0.000 0.759 229 L CB -0.396 41.528 42.059 -0.225 0.000 0.903 229 L HN 0.094 nan 8.230 nan 0.000 0.435 230 I N -1.208 119.168 120.570 -0.324 0.000 2.394 230 I HA -0.267 3.834 4.170 -0.115 0.000 0.251 230 I C 2.582 178.317 176.117 -0.636 0.000 1.136 230 I CA 0.862 61.862 61.300 -0.499 0.000 1.425 230 I CB -0.483 37.241 38.000 -0.460 0.000 1.079 230 I HN 0.325 nan 8.210 nan 0.000 0.425 231 H N 0.809 119.684 119.070 -0.326 0.000 2.357 231 H HA -0.004 4.481 4.556 -0.118 0.000 0.301 231 H C 2.390 177.679 175.328 -0.066 0.000 1.082 231 H CA 1.499 57.462 56.048 -0.142 0.000 1.342 231 H CB -0.233 29.515 29.762 -0.024 0.000 1.389 231 H HN 0.315 nan 8.280 nan 0.000 0.511 232 A N 1.268 124.125 122.820 0.062 0.000 1.865 232 A HA -0.173 4.078 4.320 -0.115 0.000 0.217 232 A C 2.566 180.186 177.584 0.061 0.000 1.191 232 A CA 1.656 53.730 52.037 0.062 0.000 0.623 232 A CB -0.998 18.022 19.000 0.032 0.000 0.826 232 A HN 0.315 nan 8.150 nan 0.000 0.444 233 L N -0.407 120.790 121.223 -0.044 0.000 2.013 233 L HA -0.251 4.020 4.340 -0.115 0.000 0.212 233 L C 2.339 179.302 176.870 0.155 0.000 1.073 233 L CA 2.684 57.529 54.840 0.008 0.000 0.753 233 L CB -0.860 41.085 42.059 -0.191 0.000 0.890 233 L HN 0.613 nan 8.230 nan 0.000 0.432 234 H N -1.593 117.517 119.070 0.066 0.000 2.387 234 H HA -0.129 4.358 4.556 -0.115 0.000 0.299 234 H C 2.042 177.480 175.328 0.185 0.000 1.099 234 H CA 0.698 56.797 56.048 0.084 0.000 1.315 234 H CB -0.256 29.570 29.762 0.106 0.000 1.380 234 H HN 0.559 nan 8.280 nan 0.000 0.513 235 G N 0.406 109.384 108.800 0.298 0.000 2.403 235 G HA2 -0.151 3.740 3.960 -0.115 0.000 0.216 235 G HA3 -0.151 3.740 3.960 -0.115 0.000 0.216 235 G C 1.633 176.681 174.900 0.246 0.000 1.154 235 G CA 0.265 45.511 45.100 0.244 0.000 0.784 235 G HN 0.216 nan 8.290 nan 0.000 0.538 236 L N -0.946 120.426 121.223 0.248 0.000 2.127 236 L HA -0.080 4.191 4.340 -0.115 0.000 0.211 236 L C 2.140 179.136 176.870 0.211 0.000 1.089 236 L CA 0.861 55.837 54.840 0.225 0.000 0.757 236 L CB -0.269 41.925 42.059 0.225 0.000 0.899 236 L HN 0.200 nan 8.230 nan 0.000 0.434 237 Y N -0.001 120.414 120.300 0.193 0.000 2.461 237 Y HA 0.214 4.696 4.550 -0.114 0.000 0.277 237 Y C 1.596 177.688 175.900 0.321 0.000 1.182 237 Y CA 0.060 58.294 58.100 0.225 0.000 1.276 237 Y CB -0.206 38.370 38.460 0.193 0.000 1.087 237 Y HN 0.206 nan 8.280 nan 0.000 0.519 238 G N 1.025 110.047 108.800 0.369 0.000 2.371 238 G HA2 -0.205 3.686 3.960 -0.115 0.000 0.299 238 G HA3 -0.205 3.686 3.960 -0.115 0.000 0.299 238 G C 0.641 175.735 174.900 0.323 0.000 1.014 238 G CA 0.471 45.761 45.100 0.317 0.000 1.097 238 G HN 0.585 nan 8.290 nan 0.000 0.512 239 A N -0.403 122.601 122.820 0.306 0.000 2.574 239 A HA 0.499 4.751 4.320 -0.115 0.000 0.283 239 A C 1.666 179.384 177.584 0.224 0.000 1.270 239 A CA 0.221 52.410 52.037 0.253 0.000 0.945 239 A CB 0.176 19.300 19.000 0.207 0.000 1.127 239 A HN 0.483 nan 8.150 nan 0.000 0.522 240 R N -0.506 120.126 120.500 0.220 0.000 2.359 240 R HA 0.111 4.382 4.340 -0.115 0.000 0.231 240 R C 1.877 178.297 176.300 0.200 0.000 0.913 240 R CA 0.497 56.731 56.100 0.224 0.000 1.075 240 R CB 0.201 30.629 30.300 0.213 0.000 1.087 240 R HN 0.427 nan 8.270 nan 0.000 0.515 241 G N 0.816 109.717 108.800 0.168 0.000 2.440 241 G HA2 -0.203 3.688 3.960 -0.115 0.000 0.218 241 G HA3 -0.203 3.688 3.960 -0.115 0.000 0.218 241 G C 1.257 176.247 174.900 0.151 0.000 1.154 241 G CA 0.785 45.972 45.100 0.145 0.000 0.767 241 G HN 0.115 nan 8.290 nan 0.000 0.552 242 V N 0.902 120.904 119.914 0.147 0.000 2.490 242 V HA -0.054 3.997 4.120 -0.115 0.000 0.238 242 V C 3.187 179.356 176.094 0.126 0.000 1.056 242 V CA 2.041 64.415 62.300 0.124 0.000 1.075 242 V CB -0.566 31.319 31.823 0.104 0.000 0.746 242 V HN 0.576 nan 8.190 nan 0.000 0.479 243 T N -1.456 113.176 114.554 0.128 0.000 2.848 243 T HA -0.343 3.938 4.350 -0.115 0.000 0.269 243 T C 1.727 176.496 174.700 0.114 0.000 1.081 243 T CA 2.432 64.596 62.100 0.107 0.000 1.125 243 T CB -0.592 68.343 68.868 0.111 0.000 0.848 243 T HN 0.527 nan 8.240 nan 0.000 0.503 244 Y N 1.986 122.326 120.300 0.068 0.000 2.231 244 Y HA 0.213 4.701 4.550 -0.104 0.000 0.294 244 Y C 2.413 178.334 175.900 0.035 0.000 1.120 244 Y CA 0.924 59.054 58.100 0.050 0.000 1.141 244 Y CB 0.085 38.578 38.460 0.056 0.000 1.022 244 Y HN 0.073 nan 8.280 nan 0.000 0.523 245 K N 0.288 120.794 120.400 0.175 0.000 2.147 245 K HA -0.092 4.159 4.320 -0.115 0.000 0.205 245 K C 0.143 176.744 176.600 0.003 0.000 1.049 245 K CA 0.762 57.108 56.287 0.099 0.000 0.936 245 K CB -0.171 32.406 32.500 0.129 0.000 0.722 245 K HN 0.260 nan 8.250 nan 0.000 0.446 246 E N 2.249 122.452 120.200 0.005 0.000 2.257 246 E HA 0.027 4.308 4.350 -0.115 0.000 0.278 246 E C 0.108 176.693 176.600 -0.025 0.000 1.049 246 E CA 0.260 56.662 56.400 0.002 0.000 0.876 246 E CB 1.228 30.945 29.700 0.028 0.000 1.035 246 E HN 0.217 nan 8.360 nan 0.000 0.419 247 T N 0.197 114.742 114.554 -0.014 0.000 2.916 247 T HA 0.773 5.055 4.350 -0.115 0.000 0.292 247 T C 0.023 174.752 174.700 0.048 0.000 1.055 247 T CA -0.819 61.277 62.100 -0.007 0.000 1.009 247 T CB 1.084 69.917 68.868 -0.058 0.000 1.118 247 T HN 0.296 nan 8.240 nan 0.000 0.497 248 I N 1.325 121.964 120.570 0.115 0.000 2.534 248 I HA 0.345 4.446 4.170 -0.115 0.000 0.288 248 I C -0.299 175.874 176.117 0.093 0.000 1.077 248 I CA -1.095 60.265 61.300 0.099 0.000 1.051 248 I CB 2.465 40.513 38.000 0.080 0.000 1.234 248 I HN 0.593 nan 8.210 nan 0.000 0.425 249 K N 5.588 126.009 120.400 0.035 0.000 2.383 249 K HA 0.413 4.664 4.320 -0.115 0.000 0.286 249 K C -0.498 176.133 176.600 0.051 0.000 1.051 249 K CA -0.224 56.075 56.287 0.019 0.000 0.974 249 K CB 0.914 33.420 32.500 0.011 0.000 0.968 249 K HN 0.447 nan 8.250 nan 0.000 0.475 250 V N -0.371 119.580 119.914 0.062 0.000 3.102 250 V HA 0.534 4.585 4.120 -0.115 0.000 0.312 250 V C -0.768 175.470 176.094 0.240 0.000 1.135 250 V CA -1.382 61.006 62.300 0.147 0.000 1.022 250 V CB 1.864 33.838 31.823 0.252 0.000 1.056 250 V HN 0.432 nan 8.190 nan 0.000 0.436 251 K N 1.006 121.562 120.400 0.261 0.000 2.098 251 K HA 0.456 4.707 4.320 -0.115 0.000 0.261 251 K C -0.282 176.492 176.600 0.289 0.000 0.987 251 K CA -0.355 56.085 56.287 0.256 0.000 0.916 251 K CB 1.007 33.580 32.500 0.121 0.000 1.039 251 K HN 0.872 nan 8.250 nan 0.000 0.455 252 Q N 1.877 121.690 119.800 0.020 0.000 2.307 252 Q HA 0.189 4.460 4.340 -0.115 0.000 0.261 252 Q C 0.740 176.607 176.000 -0.222 0.000 1.051 252 Q CA 0.022 55.545 55.803 -0.466 0.000 0.911 252 Q CB 0.653 28.940 28.738 -0.751 0.000 1.227 252 Q HN 0.744 nan 8.270 nan 0.000 0.418 253 A N 6.240 128.962 122.820 -0.164 0.000 1.861 253 A HA -0.310 3.941 4.320 -0.115 0.000 0.248 253 A C -0.882 176.674 177.584 -0.048 0.000 2.075 253 A CA 2.355 54.352 52.037 -0.066 0.000 0.818 253 A CB -2.359 16.604 19.000 -0.063 0.000 0.844 253 A HN 0.807 nan 8.150 nan 0.000 0.498 254 P HA -0.125 nan 4.420 nan 0.000 0.202 254 P C 1.566 178.848 177.300 -0.030 0.000 1.149 254 P CA 1.330 64.410 63.100 -0.032 0.000 0.931 254 P CB -0.270 31.408 31.700 -0.037 0.000 0.762 255 L N -3.001 118.193 121.223 -0.049 0.000 2.275 255 L HA -0.023 4.248 4.340 -0.115 0.000 0.215 255 L C 0.845 177.700 176.870 -0.026 0.000 1.119 255 L CA 0.498 55.317 54.840 -0.035 0.000 0.790 255 L CB -0.696 41.338 42.059 -0.042 0.000 0.919 255 L HN -0.001 nan 8.230 nan 0.000 0.443 256 M N -1.210 118.369 119.600 -0.035 0.000 2.461 256 M HA -0.240 4.171 4.480 -0.115 0.000 0.203 256 M C 0.401 176.705 176.300 0.007 0.000 0.428 256 M CA 0.573 55.870 55.300 -0.005 0.000 0.509 256 M CB -0.777 31.830 32.600 0.012 0.000 1.851 256 M HN 0.083 nan 8.290 nan 0.000 0.834 257 I N -2.029 118.537 120.570 -0.006 0.000 3.194 257 I HA 0.307 4.408 4.170 -0.115 0.000 0.271 257 I C 1.355 177.488 176.117 0.027 0.000 1.150 257 I CA 1.032 62.336 61.300 0.007 0.000 1.440 257 I CB -0.880 37.117 38.000 -0.006 0.000 1.276 257 I HN 0.410 nan 8.210 nan 0.000 0.457 258 A N 2.154 124.984 122.820 0.017 0.000 2.450 258 A HA 0.224 4.475 4.320 -0.115 0.000 0.255 258 A C 0.210 177.908 177.584 0.191 0.000 1.096 258 A CA 0.118 52.196 52.037 0.069 0.000 0.778 258 A CB 0.093 19.104 19.000 0.017 0.000 1.031 258 A HN 0.389 nan 8.150 nan 0.000 0.494 259 E N 1.566 121.879 120.200 0.190 0.000 2.256 259 E HA 0.626 4.907 4.350 -0.115 0.000 0.267 259 E C -0.963 175.714 176.600 0.128 0.000 0.892 259 E CA -0.713 55.803 56.400 0.194 0.000 0.775 259 E CB 1.260 31.019 29.700 0.098 0.000 1.207 259 E HN 0.626 nan 8.360 nan 0.000 0.420 260 K N 3.742 124.131 120.400 -0.019 0.000 2.557 260 K HA 0.362 4.613 4.320 -0.115 0.000 0.261 260 K C -2.875 173.587 176.600 -0.229 0.000 0.932 260 K CA -1.917 54.254 56.287 -0.194 0.000 0.829 260 K CB 2.181 34.408 32.500 -0.455 0.000 1.358 260 K HN 0.277 nan 8.250 nan 0.000 0.430 261 P HA 0.235 nan 4.420 nan 0.000 0.287 261 P C -0.836 176.357 177.300 -0.178 0.000 1.307 261 P CA -0.395 62.638 63.100 -0.113 0.000 0.777 261 P CB 0.517 32.174 31.700 -0.072 0.000 0.883 262 I N 4.042 124.513 120.570 -0.166 0.000 2.460 262 I HA 0.328 4.430 4.170 -0.115 0.000 0.298 262 I C 1.173 177.135 176.117 -0.259 0.000 0.989 262 I CA -0.973 60.149 61.300 -0.296 0.000 1.173 262 I CB 1.288 39.014 38.000 -0.457 0.000 1.338 262 I HN 0.148 nan 8.210 nan 0.000 0.456 263 R N 4.240 124.523 120.500 -0.363 0.000 2.641 263 R HA 0.206 4.477 4.340 -0.115 0.000 0.269 263 R C 0.937 177.101 176.300 -0.227 0.000 1.074 263 R CA -0.724 55.203 56.100 -0.289 0.000 1.133 263 R CB 0.460 30.508 30.300 -0.421 0.000 1.029 263 R HN 0.509 nan 8.270 nan 0.000 0.488 264 L N 2.081 123.303 121.223 -0.001 0.000 2.012 264 L HA -0.215 4.056 4.340 -0.115 0.000 0.210 264 L C 2.257 179.164 176.870 0.062 0.000 1.073 264 L CA 1.859 56.789 54.840 0.150 0.000 0.748 264 L CB -0.908 41.202 42.059 0.086 0.000 0.891 264 L HN 0.706 nan 8.230 nan 0.000 0.431 265 E N 0.278 120.495 120.200 0.029 0.000 2.114 265 E HA -0.251 4.030 4.350 -0.115 0.000 0.199 265 E C 1.995 178.668 176.600 0.121 0.000 1.008 265 E CA 1.650 58.132 56.400 0.137 0.000 0.810 265 E CB 0.025 29.851 29.700 0.211 0.000 0.739 265 E HN 0.369 nan 8.360 nan 0.000 0.456 266 E N -0.667 119.455 120.200 -0.130 0.000 2.072 266 E HA -0.133 4.148 4.350 -0.115 0.000 0.191 266 E C 2.093 178.477 176.600 -0.360 0.000 0.985 266 E CA 0.818 57.002 56.400 -0.361 0.000 0.801 266 E CB -0.464 28.662 29.700 -0.957 0.000 0.750 266 E HN 0.346 nan 8.360 nan 0.000 0.452 267 F N 1.185 121.049 119.950 -0.143 0.000 2.069 267 F HA -0.152 4.382 4.527 0.011 0.000 0.298 267 F C 2.513 178.358 175.800 0.075 0.000 1.113 267 F CA 0.873 58.864 58.000 -0.014 0.000 1.214 267 F CB -1.017 37.971 39.000 -0.020 0.000 0.978 267 F HN -0.046 nan 8.300 nan 0.000 0.474 268 L N -0.940 120.415 121.223 0.220 0.000 2.079 268 L HA -0.226 4.045 4.340 -0.115 0.000 0.210 268 L C 2.303 179.314 176.870 0.234 0.000 1.081 268 L CA 1.656 56.590 54.840 0.156 0.000 0.752 268 L CB -1.017 41.055 42.059 0.021 0.000 0.896 268 L HN 0.157 nan 8.230 nan 0.000 0.433 269 T N -1.123 113.559 114.554 0.214 0.000 2.942 269 T HA -0.107 4.174 4.350 -0.115 0.000 0.265 269 T C 1.493 176.297 174.700 0.173 0.000 1.062 269 T CA 0.842 63.001 62.100 0.098 0.000 1.139 269 T CB -0.136 68.541 68.868 -0.318 0.000 0.883 269 T HN 0.193 nan 8.240 nan 0.000 0.468 270 F N 1.479 121.523 119.950 0.157 0.000 2.149 270 F HA 0.334 4.789 4.527 -0.120 0.000 0.294 270 F C 1.596 177.506 175.800 0.184 0.000 1.095 270 F CA 1.119 59.272 58.000 0.254 0.000 1.276 270 F CB -0.576 38.599 39.000 0.291 0.000 1.023 270 F HN 0.344 nan 8.300 nan 0.000 0.480 271 G N -0.078 108.840 108.800 0.196 0.000 2.512 271 G HA2 0.275 4.166 3.960 -0.115 0.000 0.240 271 G HA3 0.275 4.166 3.960 -0.115 0.000 0.240 271 G C 0.580 175.517 174.900 0.062 0.000 1.246 271 G CA -0.009 45.129 45.100 0.063 0.000 0.919 271 G HN 1.665 nan 8.290 nan 0.000 0.577 272 G N -1.622 107.165 108.800 -0.022 0.000 2.693 272 G HA2 0.139 4.030 3.960 -0.115 0.000 0.226 272 G HA3 0.139 4.030 3.960 -0.115 0.000 0.226 272 G C 1.136 176.083 174.900 0.078 0.000 1.354 272 G CA 1.279 46.390 45.100 0.019 0.000 0.873 272 G HN 2.211 nan 8.290 nan 0.000 0.562 273 Q N -0.600 119.254 119.800 0.090 0.000 2.297 273 Q HA -0.097 4.174 4.340 -0.115 0.000 0.208 273 Q C 1.366 177.413 176.000 0.079 0.000 0.981 273 Q CA 1.872 57.718 55.803 0.071 0.000 0.876 273 Q CB -0.107 28.672 28.738 0.069 0.000 0.921 273 Q HN 0.610 nan 8.270 nan 0.000 0.446 274 D N 1.258 121.748 120.400 0.149 0.000 2.351 274 D HA -0.031 4.540 4.640 -0.115 0.000 0.216 274 D C 1.750 178.067 176.300 0.029 0.000 0.968 274 D CA 0.551 54.626 54.000 0.126 0.000 0.899 274 D CB 0.030 41.037 40.800 0.344 0.000 0.907 274 D HN 0.347 nan 8.370 nan 0.000 0.514 275 L N 0.639 121.896 121.223 0.056 0.000 2.362 275 L HA -0.086 4.185 4.340 -0.115 0.000 0.219 275 L C 1.769 178.616 176.870 -0.038 0.000 1.134 275 L CA 0.416 55.265 54.840 0.015 0.000 0.807 275 L CB -0.241 41.834 42.059 0.027 0.000 0.927 275 L HN -0.046 nan 8.230 nan 0.000 0.447 276 N N 0.898 119.575 118.700 -0.037 0.000 2.453 276 N HA -0.123 4.548 4.740 -0.115 0.000 0.183 276 N C 1.648 177.105 175.510 -0.089 0.000 1.041 276 N CA 1.133 54.154 53.050 -0.049 0.000 0.900 276 N CB -0.043 38.426 38.487 -0.029 0.000 0.961 276 N HN 0.494 nan 8.380 nan 0.000 0.443 277 I N -2.099 118.378 120.570 -0.155 0.000 3.578 277 I HA 0.195 4.296 4.170 -0.115 0.000 0.295 277 I C 0.410 176.405 176.117 -0.204 0.000 1.280 277 I CA 0.217 61.388 61.300 -0.215 0.000 1.347 277 I CB -0.189 37.586 38.000 -0.375 0.000 1.051 277 I HN -0.141 nan 8.210 nan 0.000 0.460 278 I N 3.578 124.053 120.570 -0.157 0.000 2.308 278 I HA 0.148 4.249 4.170 -0.115 0.000 0.293 278 I C 0.760 176.833 176.117 -0.072 0.000 1.078 278 I CA -0.428 60.807 61.300 -0.108 0.000 1.292 278 I CB 0.396 38.347 38.000 -0.080 0.000 1.423 278 I HN 0.284 nan 8.210 nan 0.000 0.493 279 T N 1.329 115.846 114.554 -0.062 0.000 2.860 279 T HA 0.122 4.403 4.350 -0.115 0.000 0.299 279 T C 1.253 175.931 174.700 -0.036 0.000 1.045 279 T CA -0.687 61.386 62.100 -0.046 0.000 1.071 279 T CB 1.420 70.264 68.868 -0.040 0.000 0.985 279 T HN 0.529 nan 8.240 nan 0.000 0.537 280 S N 1.623 117.302 115.700 -0.034 0.000 2.383 280 S HA -0.107 4.294 4.470 -0.115 0.000 0.229 280 S C 2.485 177.064 174.600 -0.035 0.000 1.030 280 S CA 1.131 59.310 58.200 -0.036 0.000 1.002 280 S CB -0.960 62.215 63.200 -0.041 0.000 0.829 280 S HN 0.921 nan 8.310 nan 0.000 0.467 281 A N 1.307 124.109 122.820 -0.030 0.000 1.877 281 A HA -0.107 4.144 4.320 -0.115 0.000 0.216 281 A C 2.122 179.699 177.584 -0.012 0.000 1.186 281 A CA 1.898 53.921 52.037 -0.023 0.000 0.620 281 A CB -0.626 18.362 19.000 -0.020 0.000 0.822 281 A HN 0.438 nan 8.150 nan 0.000 0.443 282 M N 0.095 119.688 119.600 -0.012 0.000 2.159 282 M HA -0.108 4.303 4.480 -0.115 0.000 0.263 282 M C 1.763 178.071 176.300 0.012 0.000 1.063 282 M CA 1.733 57.032 55.300 -0.001 0.000 1.110 282 M CB -0.514 32.080 32.600 -0.012 0.000 1.374 282 M HN 0.413 nan 8.290 nan 0.000 0.411 283 K N -0.375 120.029 120.400 0.007 0.000 1.969 283 K HA -0.183 4.068 4.320 -0.115 0.000 0.216 283 K C 1.837 178.475 176.600 0.063 0.000 1.048 283 K CA 1.796 58.110 56.287 0.045 0.000 0.948 283 K CB -0.458 32.061 32.500 0.031 0.000 0.726 283 K HN 0.167 nan 8.250 nan 0.000 0.442 284 E N 0.937 121.132 120.200 -0.008 0.000 2.273 284 E HA -0.189 4.092 4.350 -0.115 0.000 0.198 284 E C 1.677 178.308 176.600 0.050 0.000 1.002 284 E CA 1.169 57.551 56.400 -0.031 0.000 0.828 284 E CB -0.051 29.597 29.700 -0.088 0.000 0.747 284 E HN 0.226 nan 8.360 nan 0.000 0.491 285 K N 0.106 120.536 120.400 0.050 0.000 2.076 285 K HA -0.019 4.232 4.320 -0.115 0.000 0.204 285 K C 1.954 178.613 176.600 0.098 0.000 1.051 285 K CA 0.784 57.108 56.287 0.061 0.000 0.949 285 K CB -0.028 32.497 32.500 0.042 0.000 0.726 285 K HN 0.101 nan 8.250 nan 0.000 0.443 286 I N 0.214 120.855 120.570 0.119 0.000 2.202 286 I HA -0.264 3.837 4.170 -0.115 0.000 0.242 286 I C 2.318 178.577 176.117 0.237 0.000 1.091 286 I CA 1.181 62.577 61.300 0.161 0.000 1.368 286 I CB -0.405 37.681 38.000 0.142 0.000 1.058 286 I HN 0.209 nan 8.210 nan 0.000 0.410 287 Y N 2.201 122.547 120.300 0.077 0.000 2.097 287 Y HA -0.332 4.148 4.550 -0.117 0.000 0.282 287 Y C 2.336 178.264 175.900 0.047 0.000 1.152 287 Y CA 2.148 60.228 58.100 -0.034 0.000 1.136 287 Y CB -0.280 37.959 38.460 -0.367 0.000 0.975 287 Y HN 0.143 nan 8.280 nan 0.000 0.498 288 N N 0.388 119.281 118.700 0.322 0.000 2.205 288 N HA -0.195 4.476 4.740 -0.115 0.000 0.186 288 N C 1.352 176.887 175.510 0.041 0.000 1.015 288 N CA 1.648 54.799 53.050 0.168 0.000 0.862 288 N CB -0.272 38.278 38.487 0.105 0.000 0.986 288 N HN 0.513 nan 8.380 nan 0.000 0.429 289 N N -0.030 118.705 118.700 0.059 0.000 2.109 289 N HA -0.095 4.576 4.740 -0.115 0.000 0.188 289 N C 1.542 177.047 175.510 -0.008 0.000 1.034 289 N CA 0.603 53.671 53.050 0.031 0.000 0.846 289 N CB -0.174 38.351 38.487 0.063 0.000 1.010 289 N HN 0.082 nan 8.380 nan 0.000 0.425 290 L N 1.603 122.832 121.223 0.010 0.000 2.081 290 L HA -0.129 4.142 4.340 -0.115 0.000 0.212 290 L C 2.150 178.852 176.870 -0.280 0.000 1.080 290 L CA 1.183 55.976 54.840 -0.078 0.000 0.754 290 L CB -0.573 41.467 42.059 -0.033 0.000 0.893 290 L HN 0.159 nan 8.230 nan 0.000 0.433 291 L N -0.442 120.572 121.223 -0.348 0.000 2.017 291 L HA -0.106 4.165 4.340 -0.115 0.000 0.208 291 L C 2.529 179.186 176.870 -0.354 0.000 1.073 291 L CA 2.054 56.429 54.840 -0.775 0.000 0.745 291 L CB -1.053 40.448 42.059 -0.929 0.000 0.894 291 L HN 0.259 nan 8.230 nan 0.000 0.432 292 A N -0.690 122.010 122.820 -0.201 0.000 1.986 292 A HA -0.274 3.977 4.320 -0.115 0.000 0.220 292 A C 2.092 179.623 177.584 -0.090 0.000 1.171 292 A CA 2.280 54.249 52.037 -0.114 0.000 0.640 292 A CB -1.000 17.963 19.000 -0.062 0.000 0.811 292 A HN 0.738 nan 8.150 nan 0.000 0.451 293 N N -2.002 116.658 118.700 -0.066 0.000 2.250 293 N HA -0.073 4.598 4.740 -0.115 0.000 0.181 293 N C 1.338 176.863 175.510 0.025 0.000 1.017 293 N CA 1.063 54.097 53.050 -0.026 0.000 0.866 293 N CB -0.154 38.364 38.487 0.052 0.000 0.985 293 N HN 0.511 nan 8.380 nan 0.000 0.429 294 Y N 1.703 121.888 120.300 -0.192 0.000 2.395 294 Y HA 0.048 4.530 4.550 -0.113 0.000 0.293 294 Y C 1.890 177.649 175.900 -0.234 0.000 1.123 294 Y CA 0.293 58.261 58.100 -0.220 0.000 1.227 294 Y CB -0.263 38.195 38.460 -0.003 0.000 1.012 294 Y HN 0.112 nan 8.280 nan 0.000 0.552 295 E N -0.247 119.923 120.200 -0.051 0.000 2.152 295 E HA -0.169 4.112 4.350 -0.115 0.000 0.192 295 E C 1.917 178.461 176.600 -0.092 0.000 0.983 295 E CA 0.841 57.195 56.400 -0.075 0.000 0.818 295 E CB 0.033 29.676 29.700 -0.094 0.000 0.758 295 E HN 0.103 nan 8.360 nan 0.000 0.467 296 K N 1.273 121.597 120.400 -0.125 0.000 2.155 296 K HA -0.030 4.221 4.320 -0.115 0.000 0.203 296 K C 1.752 178.225 176.600 -0.211 0.000 1.052 296 K CA 0.760 56.962 56.287 -0.141 0.000 0.948 296 K CB -0.025 32.387 32.500 -0.147 0.000 0.728 296 K HN 0.061 nan 8.250 nan 0.000 0.448 297 I N 0.078 120.441 120.570 -0.345 0.000 2.286 297 I HA -0.191 3.910 4.170 -0.115 0.000 0.245 297 I C 2.185 178.110 176.117 -0.320 0.000 1.104 297 I CA 0.969 61.957 61.300 -0.520 0.000 1.397 297 I CB -0.394 37.024 38.000 -0.970 0.000 1.072 297 I HN 0.181 nan 8.210 nan 0.000 0.417 298 A N 0.659 123.362 122.820 -0.196 0.000 1.883 298 A HA -0.235 4.016 4.320 -0.115 0.000 0.217 298 A C 2.376 179.999 177.584 0.065 0.000 1.186 298 A CA 2.592 54.613 52.037 -0.026 0.000 0.624 298 A CB -1.172 17.858 19.000 0.050 0.000 0.822 298 A HN 0.371 nan 8.150 nan 0.000 0.444 299 T N -0.960 113.600 114.554 0.010 0.000 2.759 299 T HA -0.170 4.111 4.350 -0.115 0.000 0.269 299 T C 2.046 176.769 174.700 0.040 0.000 1.042 299 T CA 1.701 63.818 62.100 0.029 0.000 1.140 299 T CB -0.209 68.653 68.868 -0.010 0.000 0.864 299 T HN 0.605 nan 8.240 nan 0.000 0.455 300 R N 0.143 120.640 120.500 -0.005 0.000 2.090 300 R HA 0.050 4.321 4.340 -0.115 0.000 0.228 300 R C 2.335 178.694 176.300 0.099 0.000 1.110 300 R CA 0.722 56.833 56.100 0.019 0.000 0.973 300 R CB -0.400 29.877 30.300 -0.039 0.000 0.869 300 R HN 0.240 nan 8.270 nan 0.000 0.440 301 L N 0.819 122.115 121.223 0.121 0.000 2.079 301 L HA -0.127 4.144 4.340 -0.115 0.000 0.210 301 L C 1.886 178.966 176.870 0.349 0.000 1.081 301 L CA 1.880 56.862 54.840 0.238 0.000 0.752 301 L CB -0.373 41.722 42.059 0.060 0.000 0.896 301 L HN 0.125 nan 8.230 nan 0.000 0.433 302 S N -1.001 114.945 115.700 0.409 0.000 2.423 302 S HA -0.186 4.215 4.470 -0.115 0.000 0.231 302 S C 2.051 176.740 174.600 0.148 0.000 1.014 302 S CA 1.183 59.565 58.200 0.302 0.000 0.965 302 S CB -0.356 62.938 63.200 0.156 0.000 0.785 302 S HN 0.397 nan 8.310 nan 0.000 0.495 303 R N 1.401 121.968 120.500 0.111 0.000 2.115 303 R HA 0.050 4.322 4.340 -0.115 0.000 0.226 303 R C 0.132 176.437 176.300 0.009 0.000 1.100 303 R CA 0.274 56.404 56.100 0.050 0.000 0.980 303 R CB -0.410 29.914 30.300 0.039 0.000 0.875 303 R HN 0.182 nan 8.270 nan 0.000 0.445 304 V N 2.857 122.760 119.914 -0.019 0.000 2.644 304 V HA -0.096 3.955 4.120 -0.115 0.000 0.305 304 V C 0.415 176.415 176.094 -0.157 0.000 1.053 304 V CA 1.079 63.274 62.300 -0.176 0.000 1.186 304 V CB 0.664 32.185 31.823 -0.503 0.000 0.895 304 V HN 0.716 nan 8.190 nan 0.000 0.490 305 N N 0.786 119.395 118.700 -0.151 0.000 1.986 305 N HA 0.079 4.750 4.740 -0.115 0.000 0.227 305 N C -0.169 175.300 175.510 -0.069 0.000 1.387 305 N CA 0.171 53.172 53.050 -0.082 0.000 0.810 305 N CB 0.792 39.259 38.487 -0.033 0.000 1.140 305 N HN 0.514 nan 8.380 nan 0.000 0.504 306 S N -0.600 115.040 115.700 -0.100 0.000 2.542 306 S HA 0.925 5.326 4.470 -0.115 0.000 0.293 306 S C -1.446 173.124 174.600 -0.049 0.000 1.089 306 S CA -0.007 58.164 58.200 -0.049 0.000 0.961 306 S CB 1.386 64.571 63.200 -0.026 0.000 1.062 306 S HN 0.668 nan 8.310 nan 0.000 0.483 307 A N 3.499 126.321 122.820 0.004 0.000 2.566 307 A HA 0.790 5.041 4.320 -0.115 0.000 0.290 307 A C -3.223 174.358 177.584 -0.005 0.000 1.071 307 A CA -1.149 50.897 52.037 0.015 0.000 0.658 307 A CB 0.225 19.328 19.000 0.172 0.000 1.285 307 A HN 0.600 nan 8.150 nan 0.000 0.427 308 P HA 0.245 nan 4.420 nan 0.000 0.269 308 P C -1.769 175.617 177.300 0.142 0.000 1.215 308 P CA -0.977 62.115 63.100 -0.012 0.000 0.780 308 P CB 0.373 32.013 31.700 -0.099 0.000 0.898 309 P HA -0.226 nan 4.420 nan 0.000 0.217 309 P C 0.781 178.165 177.300 0.140 0.000 1.151 309 P CA 1.727 64.891 63.100 0.106 0.000 0.849 309 P CB 0.157 31.896 31.700 0.065 0.000 0.787 310 E N -1.101 119.206 120.200 0.179 0.000 2.204 310 E HA -0.110 4.171 4.350 -0.115 0.000 0.195 310 E C 0.475 177.106 176.600 0.053 0.000 0.990 310 E CA 0.681 57.143 56.400 0.103 0.000 0.821 310 E CB -0.879 28.861 29.700 0.066 0.000 0.750 310 E HN 0.482 nan 8.360 nan 0.000 0.477 311 Y N 0.854 121.187 120.300 0.055 0.000 2.316 311 Y HA 0.119 4.600 4.550 -0.115 0.000 0.331 311 Y C 0.539 176.556 175.900 0.197 0.000 1.083 311 Y CA -0.658 57.512 58.100 0.117 0.000 1.206 311 Y CB 0.758 39.215 38.460 -0.004 0.000 1.195 311 Y HN -0.160 nan 8.280 nan 0.000 0.497 312 D N 4.649 125.272 120.400 0.371 0.000 2.441 312 D HA 0.134 4.705 4.640 -0.115 0.000 0.221 312 D C 1.049 177.615 176.300 0.443 0.000 1.156 312 D CA 0.175 54.353 54.000 0.296 0.000 0.896 312 D CB 0.484 41.378 40.800 0.156 0.000 1.028 312 D HN 0.650 nan 8.370 nan 0.000 0.509 313 I N 2.851 123.675 120.570 0.423 0.000 2.113 313 I HA -0.380 3.721 4.170 -0.115 0.000 0.242 313 I C 1.946 178.366 176.117 0.505 0.000 1.064 313 I CA 0.926 62.540 61.300 0.523 0.000 1.320 313 I CB -0.153 38.011 38.000 0.273 0.000 1.028 313 I HN 0.403 nan 8.210 nan 0.000 0.406 314 N N 0.396 119.284 118.700 0.313 0.000 2.223 314 N HA -0.182 4.489 4.740 -0.115 0.000 0.185 314 N C 1.737 177.385 175.510 0.230 0.000 1.016 314 N CA 1.136 54.344 53.050 0.263 0.000 0.863 314 N CB -0.249 38.344 38.487 0.175 0.000 0.983 314 N HN 0.487 nan 8.380 nan 0.000 0.429 315 E N 0.009 120.310 120.200 0.168 0.000 2.031 315 E HA -0.157 4.124 4.350 -0.115 0.000 0.193 315 E C 1.528 178.089 176.600 -0.066 0.000 0.994 315 E CA 1.031 57.430 56.400 -0.002 0.000 0.800 315 E CB -0.087 29.531 29.700 -0.137 0.000 0.752 315 E HN 0.398 nan 8.360 nan 0.000 0.447 316 Y N 0.653 121.014 120.300 0.102 0.000 2.293 316 Y HA -0.131 4.350 4.550 -0.115 0.000 0.291 316 Y C 2.285 178.307 175.900 0.203 0.000 1.137 316 Y CA 1.104 59.169 58.100 -0.059 0.000 1.202 316 Y CB 0.041 38.311 38.460 -0.317 0.000 0.990 316 Y HN -0.075 nan 8.280 nan 0.000 0.537 317 K N -0.079 120.678 120.400 0.595 0.000 2.097 317 K HA -0.149 4.102 4.320 -0.115 0.000 0.205 317 K C 1.596 178.407 176.600 0.352 0.000 1.050 317 K CA 1.467 58.117 56.287 0.605 0.000 0.938 317 K CB -0.061 32.780 32.500 0.567 0.000 0.718 317 K HN 0.232 nan 8.250 nan 0.000 0.442 318 D N -0.249 120.309 120.400 0.264 0.000 2.097 318 D HA -0.190 4.381 4.640 -0.115 0.000 0.197 318 D C 1.739 178.124 176.300 0.142 0.000 0.984 318 D CA 1.082 55.197 54.000 0.192 0.000 0.826 318 D CB -0.270 40.607 40.800 0.129 0.000 0.973 318 D HN 0.192 nan 8.370 nan 0.000 0.460 319 Y N 0.920 121.202 120.300 -0.031 0.000 2.081 319 Y HA -0.298 4.183 4.550 -0.115 0.000 0.280 319 Y C 2.085 178.021 175.900 0.060 0.000 1.163 319 Y CA 1.650 59.686 58.100 -0.107 0.000 1.135 319 Y CB -0.576 37.627 38.460 -0.429 0.000 0.970 319 Y HN -0.176 nan 8.280 nan 0.000 0.498 320 F N 0.854 120.854 119.950 0.082 0.000 2.408 320 F HA -0.167 4.290 4.527 -0.115 0.000 0.300 320 F C 2.623 178.440 175.800 0.028 0.000 1.090 320 F CA 1.575 59.621 58.000 0.077 0.000 1.427 320 F CB -0.876 38.383 39.000 0.431 0.000 1.070 320 F HN 0.262 nan 8.300 nan 0.000 0.549 321 Q N -1.029 118.854 119.800 0.139 0.000 2.083 321 Q HA -0.224 4.047 4.340 -0.115 0.000 0.198 321 Q C 2.165 178.217 176.000 0.086 0.000 0.969 321 Q CA 1.669 57.510 55.803 0.065 0.000 0.838 321 Q CB -0.360 28.445 28.738 0.110 0.000 0.900 321 Q HN 0.540 nan 8.270 nan 0.000 0.436 322 W N 1.637 122.853 121.300 -0.139 0.000 2.348 322 W HA -0.213 4.379 4.660 -0.114 0.000 0.324 322 W C 2.203 178.600 176.519 -0.204 0.000 1.209 322 W CA 2.029 59.270 57.345 -0.173 0.000 1.275 322 W CB -0.516 28.780 29.460 -0.273 0.000 1.175 322 W HN -0.025 nan 8.180 nan 0.000 0.461 323 K N -0.710 119.379 120.400 -0.517 0.000 2.097 323 K HA -0.303 3.948 4.320 -0.115 0.000 0.214 323 K C 1.626 177.796 176.600 -0.717 0.000 1.052 323 K CA 2.309 58.079 56.287 -0.861 0.000 0.932 323 K CB -0.912 31.058 32.500 -0.882 0.000 0.716 323 K HN 0.394 nan 8.250 nan 0.000 0.455 324 Y N -0.109 120.047 120.300 -0.240 0.000 2.470 324 Y HA 0.219 4.700 4.550 -0.116 0.000 0.284 324 Y C 0.978 176.890 175.900 0.020 0.000 1.188 324 Y CA -0.004 57.983 58.100 -0.189 0.000 1.269 324 Y CB 0.581 38.848 38.460 -0.322 0.000 1.094 324 Y HN 0.295 nan 8.280 nan 0.000 0.518 325 G N 1.752 110.561 108.800 0.015 0.000 2.393 325 G HA2 -0.288 3.603 3.960 -0.115 0.000 0.299 325 G HA3 -0.288 3.603 3.960 -0.115 0.000 0.299 325 G C -0.255 174.734 174.900 0.148 0.000 0.990 325 G CA 0.150 45.288 45.100 0.063 0.000 1.118 325 G HN 0.359 nan 8.290 nan 0.000 0.513 326 L N -0.555 120.755 121.223 0.145 0.000 2.358 326 L HA 0.615 4.886 4.340 -0.115 0.000 0.268 326 L C 0.000 177.001 176.870 0.217 0.000 1.032 326 L CA -1.178 53.771 54.840 0.181 0.000 0.805 326 L CB 1.122 43.284 42.059 0.172 0.000 1.253 326 L HN -0.001 nan 8.230 nan 0.000 0.452 327 D N 0.736 121.277 120.400 0.235 0.000 2.192 327 D HA 0.257 4.829 4.640 -0.115 0.000 0.246 327 D C -0.607 175.844 176.300 0.251 0.000 1.042 327 D CA -0.496 53.628 54.000 0.207 0.000 0.847 327 D CB 2.330 43.208 40.800 0.130 0.000 1.186 327 D HN 0.167 nan 8.370 nan 0.000 0.461 328 K N 2.230 122.741 120.400 0.186 0.000 2.248 328 K HA 0.259 4.510 4.320 -0.115 0.000 0.281 328 K C -0.389 176.189 176.600 -0.038 0.000 1.054 328 K CA -0.428 55.865 56.287 0.009 0.000 0.903 328 K CB 0.389 32.925 32.500 0.060 0.000 1.077 328 K HN 0.204 nan 8.250 nan 0.000 0.474 329 N N 2.092 120.725 118.700 -0.112 0.000 2.604 329 N HA 0.325 4.996 4.740 -0.115 0.000 0.297 329 N C 0.605 176.073 175.510 -0.069 0.000 1.266 329 N CA -0.012 53.001 53.050 -0.061 0.000 0.961 329 N CB 0.880 39.341 38.487 -0.044 0.000 1.166 329 N HN 0.556 nan 8.380 nan 0.000 0.601 330 A N 0.774 123.570 122.820 -0.039 0.000 1.842 330 A HA -0.234 4.017 4.320 -0.115 0.000 0.217 330 A C 1.265 178.824 177.584 -0.042 0.000 1.206 330 A CA 2.473 54.491 52.037 -0.031 0.000 0.630 330 A CB -1.092 17.898 19.000 -0.017 0.000 0.839 330 A HN 0.825 nan 8.150 nan 0.000 0.447 331 D N -1.687 118.688 120.400 -0.042 0.000 2.403 331 D HA 0.214 4.785 4.640 -0.115 0.000 0.227 331 D C 1.158 177.420 176.300 -0.064 0.000 0.995 331 D CA 1.318 55.294 54.000 -0.041 0.000 0.928 331 D CB -0.763 40.019 40.800 -0.031 0.000 0.887 331 D HN 1.142 nan 8.370 nan 0.000 0.529 332 G N -0.501 108.235 108.800 -0.106 0.000 2.176 332 G HA2 -0.260 3.631 3.960 -0.115 0.000 0.232 332 G HA3 -0.260 3.631 3.960 -0.115 0.000 0.232 332 G C 0.420 175.145 174.900 -0.293 0.000 0.986 332 G CA 0.330 45.329 45.100 -0.168 0.000 0.643 332 G HN 0.836 nan 8.290 nan 0.000 0.522 333 S N -0.647 114.922 115.700 -0.219 0.000 2.634 333 S HA 0.722 5.123 4.470 -0.115 0.000 0.261 333 S C -0.248 174.158 174.600 -0.324 0.000 1.271 333 S CA -0.281 57.807 58.200 -0.187 0.000 0.985 333 S CB 1.218 64.385 63.200 -0.056 0.000 0.968 333 S HN 0.548 nan 8.310 nan 0.000 0.568 334 Y N -0.287 120.044 120.300 0.051 0.000 2.391 334 Y HA 0.524 5.006 4.550 -0.115 0.000 0.341 334 Y C 0.208 176.133 175.900 0.041 0.000 0.965 334 Y CA -0.692 57.446 58.100 0.062 0.000 1.067 334 Y CB 2.566 41.078 38.460 0.087 0.000 1.199 334 Y HN 0.929 nan 8.280 nan 0.000 0.450 335 T N -0.518 114.160 114.554 0.207 0.000 2.848 335 T HA 0.526 4.807 4.350 -0.115 0.000 0.285 335 T C -0.548 174.220 174.700 0.114 0.000 0.995 335 T CA -1.060 61.111 62.100 0.118 0.000 0.970 335 T CB 0.885 69.797 68.868 0.072 0.000 0.976 335 T HN 0.588 nan 8.240 nan 0.000 0.441 336 V N 1.524 121.481 119.914 0.072 0.000 2.540 336 V HA 0.286 4.337 4.120 -0.115 0.000 0.297 336 V C 0.537 176.673 176.094 0.069 0.000 1.024 336 V CA -0.647 61.696 62.300 0.071 0.000 1.105 336 V CB -0.007 31.805 31.823 -0.020 0.000 0.938 336 V HN 0.978 nan 8.190 nan 0.000 0.482 337 N N 4.330 123.099 118.700 0.114 0.000 2.469 337 N HA 0.104 4.775 4.740 -0.115 0.000 0.239 337 N C 1.037 176.629 175.510 0.137 0.000 1.053 337 N CA -0.213 52.903 53.050 0.111 0.000 0.937 337 N CB 1.044 39.601 38.487 0.117 0.000 1.163 337 N HN 0.831 nan 8.380 nan 0.000 0.509 338 E N 2.910 123.174 120.200 0.106 0.000 2.136 338 E HA -0.267 4.014 4.350 -0.115 0.000 0.202 338 E C 0.732 177.452 176.600 0.200 0.000 1.019 338 E CA 1.550 58.038 56.400 0.146 0.000 0.819 338 E CB 0.087 29.849 29.700 0.104 0.000 0.739 338 E HN 0.612 nan 8.360 nan 0.000 0.458 339 N N 0.488 119.273 118.700 0.143 0.000 2.142 339 N HA -0.098 4.573 4.740 -0.115 0.000 0.186 339 N C 1.685 177.274 175.510 0.132 0.000 1.023 339 N CA 1.026 54.152 53.050 0.126 0.000 0.852 339 N CB -0.021 38.520 38.487 0.091 0.000 0.998 339 N HN 0.116 nan 8.380 nan 0.000 0.424 340 K N -0.394 120.089 120.400 0.138 0.000 1.985 340 K HA -0.106 4.145 4.320 -0.115 0.000 0.210 340 K C 1.780 178.469 176.600 0.148 0.000 1.047 340 K CA 1.092 57.450 56.287 0.118 0.000 0.932 340 K CB -0.420 32.148 32.500 0.113 0.000 0.716 340 K HN 0.102 nan 8.250 nan 0.000 0.439 341 F N 2.576 122.557 119.950 0.051 0.000 2.147 341 F HA -0.297 4.161 4.527 -0.116 0.000 0.301 341 F C 1.672 177.494 175.800 0.037 0.000 1.084 341 F CA 1.714 59.734 58.000 0.033 0.000 1.268 341 F CB -0.289 38.693 39.000 -0.030 0.000 1.009 341 F HN 0.065 nan 8.300 nan 0.000 0.486 342 N N -0.161 118.632 118.700 0.156 0.000 2.270 342 N HA -0.136 4.535 4.740 -0.115 0.000 0.181 342 N C 1.706 177.253 175.510 0.062 0.000 1.016 342 N CA 1.094 54.221 53.050 0.129 0.000 0.870 342 N CB -0.111 38.498 38.487 0.203 0.000 0.979 342 N HN 0.214 nan 8.380 nan 0.000 0.431 343 E N 0.146 120.363 120.200 0.028 0.000 2.158 343 E HA -0.031 4.250 4.350 -0.115 0.000 0.191 343 E C 1.791 178.348 176.600 -0.072 0.000 0.982 343 E CA 0.359 56.757 56.400 -0.004 0.000 0.823 343 E CB 0.014 29.718 29.700 0.007 0.000 0.766 343 E HN 0.366 nan 8.360 nan 0.000 0.468 344 I N 0.391 120.886 120.570 -0.125 0.000 2.142 344 I HA -0.280 3.821 4.170 -0.115 0.000 0.240 344 I C 2.396 178.348 176.117 -0.276 0.000 1.078 344 I CA 1.145 62.315 61.300 -0.216 0.000 1.343 344 I CB -1.500 36.391 38.000 -0.182 0.000 1.046 344 I HN 0.112 nan 8.210 nan 0.000 0.405 345 Y N 2.097 122.117 120.300 -0.466 0.000 2.114 345 Y HA -0.328 4.151 4.550 -0.118 0.000 0.282 345 Y C 2.837 178.662 175.900 -0.126 0.000 1.165 345 Y CA 2.540 60.420 58.100 -0.367 0.000 1.148 345 Y CB -0.314 37.897 38.460 -0.414 0.000 0.972 345 Y HN 0.110 nan 8.280 nan 0.000 0.504 346 K N 0.596 120.989 120.400 -0.012 0.000 1.991 346 K HA -0.301 3.950 4.320 -0.115 0.000 0.212 346 K C 2.363 178.851 176.600 -0.187 0.000 1.049 346 K CA 2.113 58.369 56.287 -0.052 0.000 0.932 346 K CB -0.391 32.109 32.500 -0.000 0.000 0.717 346 K HN 0.316 nan 8.250 nan 0.000 0.441 347 K N 0.743 121.023 120.400 -0.200 0.000 2.000 347 K HA -0.219 4.033 4.320 -0.115 0.000 0.218 347 K C 2.214 178.656 176.600 -0.264 0.000 1.053 347 K CA 2.236 58.381 56.287 -0.237 0.000 0.946 347 K CB -0.366 32.034 32.500 -0.167 0.000 0.723 347 K HN 0.214 nan 8.250 nan 0.000 0.446 348 L N -0.375 120.642 121.223 -0.345 0.000 2.010 348 L HA -0.241 4.030 4.340 -0.115 0.000 0.219 348 L C 1.909 178.557 176.870 -0.370 0.000 1.077 348 L CA 1.610 56.197 54.840 -0.420 0.000 0.773 348 L CB -0.532 41.040 42.059 -0.811 0.000 0.892 348 L HN 0.335 nan 8.230 nan 0.000 0.436 349 Y N -0.978 119.231 120.300 -0.151 0.000 2.532 349 Y HA 0.044 4.530 4.550 -0.106 0.000 0.283 349 Y C 2.312 178.122 175.900 -0.150 0.000 1.181 349 Y CA 0.228 58.264 58.100 -0.107 0.000 1.256 349 Y CB -0.480 37.814 38.460 -0.276 0.000 1.112 349 Y HN 0.182 nan 8.280 nan 0.000 0.521 350 S N -1.220 114.341 115.700 -0.233 0.000 2.528 350 S HA 0.065 4.466 4.470 -0.115 0.000 0.219 350 S C 0.052 174.386 174.600 -0.444 0.000 0.985 350 S CA -0.105 57.861 58.200 -0.390 0.000 0.914 350 S CB -0.563 62.279 63.200 -0.597 0.000 0.776 350 S HN 0.116 nan 8.310 nan 0.000 0.526 351 F N 3.311 123.247 119.950 -0.024 0.000 2.405 351 F HA 0.581 5.039 4.527 -0.117 0.000 0.355 351 F C 0.684 176.471 175.800 -0.022 0.000 1.121 351 F CA -0.524 57.453 58.000 -0.038 0.000 1.112 351 F CB 1.391 40.337 39.000 -0.091 0.000 1.126 351 F HN 0.093 nan 8.300 nan 0.000 0.481 352 T N -1.236 113.396 114.554 0.129 0.000 2.916 352 T HA 0.293 4.574 4.350 -0.115 0.000 0.305 352 T C 0.563 175.276 174.700 0.022 0.000 1.119 352 T CA -0.848 61.288 62.100 0.061 0.000 1.008 352 T CB 1.917 70.790 68.868 0.009 0.000 1.129 352 T HN 0.653 nan 8.240 nan 0.000 0.480 353 E N 0.857 121.062 120.200 0.009 0.000 2.049 353 E HA -0.178 4.103 4.350 -0.115 0.000 0.198 353 E C 1.663 178.178 176.600 -0.142 0.000 1.007 353 E CA 1.583 57.975 56.400 -0.013 0.000 0.809 353 E CB -0.070 29.671 29.700 0.068 0.000 0.749 353 E HN 0.677 nan 8.360 nan 0.000 0.450 354 I N 1.494 121.852 120.570 -0.353 0.000 2.091 354 I HA -0.302 3.799 4.170 -0.115 0.000 0.239 354 I C 2.379 178.432 176.117 -0.107 0.000 1.061 354 I CA 1.911 63.038 61.300 -0.289 0.000 1.317 354 I CB -1.375 36.422 38.000 -0.339 0.000 1.031 354 I HN 0.284 nan 8.210 nan 0.000 0.401 355 D N 0.961 121.320 120.400 -0.069 0.000 2.092 355 D HA -0.191 4.380 4.640 -0.115 0.000 0.193 355 D C 2.373 178.697 176.300 0.040 0.000 0.994 355 D CA 1.432 55.423 54.000 -0.015 0.000 0.828 355 D CB -0.183 40.610 40.800 -0.012 0.000 0.963 355 D HN 0.282 nan 8.370 nan 0.000 0.450 356 L N 0.031 121.308 121.223 0.090 0.000 2.042 356 L HA -0.181 4.090 4.340 -0.115 0.000 0.210 356 L C 2.671 179.714 176.870 0.288 0.000 1.076 356 L CA 1.256 56.231 54.840 0.225 0.000 0.749 356 L CB -0.687 41.508 42.059 0.228 0.000 0.893 356 L HN 0.096 nan 8.230 nan 0.000 0.432 357 A N 0.540 123.441 122.820 0.135 0.000 1.865 357 A HA -0.261 3.990 4.320 -0.115 0.000 0.217 357 A C 2.028 179.682 177.584 0.116 0.000 1.191 357 A CA 2.292 54.396 52.037 0.112 0.000 0.623 357 A CB -0.949 18.067 19.000 0.027 0.000 0.826 357 A HN 0.540 nan 8.150 nan 0.000 0.444 358 N N -0.356 118.378 118.700 0.057 0.000 2.061 358 N HA -0.190 4.481 4.740 -0.115 0.000 0.193 358 N C 1.745 177.275 175.510 0.033 0.000 1.030 358 N CA 1.604 54.673 53.050 0.030 0.000 0.856 358 N CB -0.187 38.302 38.487 0.003 0.000 1.023 358 N HN 0.495 nan 8.380 nan 0.000 0.424 359 K N 0.141 120.563 120.400 0.036 0.000 2.097 359 K HA -0.075 4.176 4.320 -0.115 0.000 0.205 359 K C 1.070 177.613 176.600 -0.095 0.000 1.050 359 K CA 0.931 57.190 56.287 -0.047 0.000 0.938 359 K CB -0.130 32.315 32.500 -0.091 0.000 0.718 359 K HN 0.189 nan 8.250 nan 0.000 0.442 360 F N 1.291 121.231 119.950 -0.016 0.000 2.797 360 F HA 0.103 4.561 4.527 -0.116 0.000 0.302 360 F C -0.004 175.786 175.800 -0.017 0.000 1.130 360 F CA 0.192 58.180 58.000 -0.020 0.000 1.387 360 F CB -0.060 38.929 39.000 -0.018 0.000 1.107 360 F HN -0.118 nan 8.300 nan 0.000 0.577 361 K N 0.458 120.936 120.400 0.129 0.000 3.244 361 K HA -0.149 4.102 4.320 -0.115 0.000 0.270 361 K C -1.033 175.622 176.600 0.091 0.000 1.016 361 K CA -0.032 56.301 56.287 0.077 0.000 0.754 361 K CB -1.727 30.801 32.500 0.047 0.000 1.326 361 K HN 0.016 nan 8.250 nan 0.000 0.465 362 V N 1.132 121.106 119.914 0.099 0.000 2.495 362 V HA 0.213 4.264 4.120 -0.115 0.000 0.298 362 V C 0.165 176.291 176.094 0.054 0.000 1.031 362 V CA -0.873 61.481 62.300 0.089 0.000 0.871 362 V CB 1.817 33.696 31.823 0.093 0.000 0.988 362 V HN 0.184 nan 8.190 nan 0.000 0.432 363 K N 3.390 123.809 120.400 0.031 0.000 2.368 363 K HA 0.426 4.677 4.320 -0.115 0.000 0.282 363 K C -0.663 176.048 176.600 0.184 0.000 1.035 363 K CA 0.246 56.529 56.287 -0.006 0.000 0.973 363 K CB 0.534 32.827 32.500 -0.344 0.000 0.957 363 K HN 0.831 nan 8.250 nan 0.000 0.474 364 C N 5.263 124.596 119.300 0.054 0.000 2.994 364 C HA 0.621 5.012 4.460 -0.115 0.000 0.305 364 C C -0.838 173.836 174.990 -0.528 0.000 1.251 364 C CA -1.066 57.802 59.018 -0.250 0.000 1.478 364 C CB 0.939 28.626 27.740 -0.087 0.000 1.922 364 C HN 1.105 nan 8.230 nan 0.000 0.472 365 R N 3.417 123.361 120.500 -0.926 0.000 2.679 365 R HA 0.146 4.417 4.340 -0.115 0.000 0.268 365 R C 0.361 176.665 176.300 0.007 0.000 1.044 365 R CA 0.392 56.191 56.100 -0.501 0.000 1.105 365 R CB 0.294 30.359 30.300 -0.391 0.000 0.989 365 R HN 0.781 nan 8.270 nan 0.000 0.447 366 N N -0.305 118.440 118.700 0.076 0.000 2.270 366 N HA -0.085 4.586 4.740 -0.115 0.000 0.181 366 N C -0.191 175.504 175.510 0.309 0.000 1.016 366 N CA 1.674 54.818 53.050 0.158 0.000 0.870 366 N CB 0.296 38.851 38.487 0.114 0.000 0.979 366 N HN 0.836 nan 8.380 nan 0.000 0.431 367 T N -4.241 110.462 114.554 0.248 0.000 2.916 367 T HA 0.200 4.481 4.350 -0.115 0.000 0.292 367 T C 0.492 175.107 174.700 -0.142 0.000 1.055 367 T CA -0.842 61.405 62.100 0.246 0.000 1.009 367 T CB 1.292 70.260 68.868 0.167 0.000 1.118 367 T HN 0.074 nan 8.240 nan 0.000 0.497 368 Y N 1.801 121.816 120.300 -0.476 0.000 2.114 368 Y HA 0.186 4.662 4.550 -0.123 0.000 0.284 368 Y C 0.636 176.360 175.900 -0.292 0.000 1.143 368 Y CA 0.772 58.359 58.100 -0.856 0.000 1.135 368 Y CB -0.059 38.053 38.460 -0.580 0.000 0.980 368 Y HN 0.648 nan 8.280 nan 0.000 0.499 369 F N 3.174 122.970 119.950 -0.257 0.000 2.405 369 F HA 0.427 4.881 4.527 -0.121 0.000 0.358 369 F C -0.696 174.957 175.800 -0.245 0.000 1.151 369 F CA -1.324 56.508 58.000 -0.281 0.000 1.161 369 F CB -0.651 38.328 39.000 -0.035 0.000 1.245 369 F HN -0.090 nan 8.300 nan 0.000 0.545 370 I N 3.735 123.961 120.570 -0.572 0.000 3.095 370 I HA 0.266 4.367 4.170 -0.115 0.000 0.310 370 I C -1.074 174.619 176.117 -0.706 0.000 1.196 370 I CA -1.520 59.444 61.300 -0.560 0.000 0.985 370 I CB 2.406 40.245 38.000 -0.268 0.000 1.250 370 I HN 0.104 nan 8.210 nan 0.000 0.446 371 K N 3.900 123.980 120.400 -0.533 0.000 2.281 371 K HA 0.427 4.678 4.320 -0.115 0.000 0.272 371 K C -1.544 174.874 176.600 -0.304 0.000 1.048 371 K CA -0.192 55.799 56.287 -0.494 0.000 0.898 371 K CB 0.094 32.405 32.500 -0.315 0.000 1.128 371 K HN 0.454 nan 8.250 nan 0.000 0.460 372 Y N 0.640 120.824 120.300 -0.193 0.000 2.549 372 Y HA 0.811 5.292 4.550 -0.115 0.000 0.339 372 Y C 0.689 176.446 175.900 -0.238 0.000 1.053 372 Y CA -1.753 56.235 58.100 -0.188 0.000 1.105 372 Y CB 1.220 39.544 38.460 -0.225 0.000 1.258 372 Y HN 0.505 nan 8.280 nan 0.000 0.478 373 G N 0.658 109.483 108.800 0.042 0.000 2.543 373 G HA2 0.570 4.461 3.960 -0.115 0.000 0.290 373 G HA3 0.570 4.461 3.960 -0.115 0.000 0.290 373 G C -1.841 172.865 174.900 -0.324 0.000 1.310 373 G CA -0.671 44.420 45.100 -0.015 0.000 1.025 373 G HN 0.519 nan 8.290 nan 0.000 0.502 374 F N -1.765 118.178 119.950 -0.012 0.000 2.599 374 F HA 0.701 5.159 4.527 -0.115 0.000 0.311 374 F C -0.337 175.386 175.800 -0.129 0.000 1.076 374 F CA -0.679 57.201 58.000 -0.199 0.000 0.937 374 F CB 2.569 41.183 39.000 -0.643 0.000 1.282 374 F HN 0.347 nan 8.300 nan 0.000 0.460 375 L N 1.714 122.992 121.223 0.091 0.000 2.466 375 L HA 0.445 4.716 4.340 -0.115 0.000 0.258 375 L C -0.944 175.998 176.870 0.120 0.000 0.973 375 L CA -0.783 54.105 54.840 0.080 0.000 0.826 375 L CB 2.222 44.261 42.059 -0.032 0.000 1.372 375 L HN 0.539 nan 8.230 nan 0.000 0.409 376 K N 2.595 123.030 120.400 0.058 0.000 2.349 376 K HA 0.443 4.694 4.320 -0.115 0.000 0.289 376 K C -0.913 175.564 176.600 -0.206 0.000 1.064 376 K CA -0.493 55.638 56.287 -0.260 0.000 0.947 376 K CB 0.518 32.889 32.500 -0.216 0.000 1.007 376 K HN 0.482 nan 8.250 nan 0.000 0.478 377 V N 7.237 127.005 119.914 -0.244 0.000 2.673 377 V HA 0.058 4.109 4.120 -0.115 0.000 0.303 377 V C -1.333 174.712 176.094 -0.082 0.000 1.046 377 V CA -1.117 61.119 62.300 -0.105 0.000 1.126 377 V CB 0.114 31.876 31.823 -0.102 0.000 0.934 377 V HN 0.892 nan 8.190 nan 0.000 0.487 378 P HA 0.060 nan 4.420 nan 0.000 0.277 378 P C -0.139 177.173 177.300 0.019 0.000 1.276 378 P CA -0.744 62.367 63.100 0.020 0.000 0.788 378 P CB 0.414 32.157 31.700 0.072 0.000 1.114 379 N N 0.751 119.463 118.700 0.020 0.000 2.348 379 N HA -0.062 4.610 4.740 -0.115 0.000 0.286 379 N C 1.180 176.695 175.510 0.009 0.000 1.371 379 N CA 0.308 53.365 53.050 0.011 0.000 0.966 379 N CB -0.569 37.934 38.487 0.026 0.000 1.356 379 N HN 0.320 nan 8.380 nan 0.000 0.490 380 L N 2.964 124.145 121.223 -0.069 0.000 2.275 380 L HA -0.102 4.169 4.340 -0.115 0.000 0.215 380 L C 1.731 178.583 176.870 -0.031 0.000 1.119 380 L CA 0.676 55.410 54.840 -0.177 0.000 0.790 380 L CB -0.020 41.826 42.059 -0.355 0.000 0.919 380 L HN 0.525 nan 8.230 nan 0.000 0.443 381 L N -0.914 120.310 121.223 0.001 0.000 2.591 381 L HA 0.042 4.313 4.340 -0.115 0.000 0.228 381 L C 0.500 177.398 176.870 0.045 0.000 1.133 381 L CA 0.037 54.894 54.840 0.028 0.000 0.880 381 L CB -0.143 41.928 42.059 0.020 0.000 1.033 381 L HN 0.114 nan 8.230 nan 0.000 0.450 382 D N 0.245 120.680 120.400 0.057 0.000 2.359 382 D HA 0.018 4.589 4.640 -0.115 0.000 0.230 382 D C 0.392 176.739 176.300 0.079 0.000 1.118 382 D CA -0.168 53.868 54.000 0.061 0.000 0.844 382 D CB 1.251 42.086 40.800 0.059 0.000 1.059 382 D HN -0.036 nan 8.370 nan 0.000 0.493 383 D N 2.256 122.690 120.400 0.056 0.000 2.392 383 D HA -0.089 4.482 4.640 -0.115 0.000 0.228 383 D C 0.542 176.868 176.300 0.045 0.000 1.003 383 D CA 0.563 54.590 54.000 0.045 0.000 0.917 383 D CB 0.455 41.269 40.800 0.024 0.000 0.890 383 D HN 0.521 nan 8.370 nan 0.000 0.532 384 D N -0.535 119.898 120.400 0.055 0.000 2.354 384 D HA 0.079 4.650 4.640 -0.115 0.000 0.209 384 D C 1.966 178.316 176.300 0.082 0.000 1.015 384 D CA 0.153 54.185 54.000 0.053 0.000 0.867 384 D CB 0.923 41.749 40.800 0.044 0.000 0.933 384 D HN 0.337 nan 8.370 nan 0.000 0.520 385 I N -1.510 119.131 120.570 0.119 0.000 3.565 385 I HA 0.044 4.146 4.170 -0.115 0.000 0.287 385 I C -0.179 176.115 176.117 0.296 0.000 1.193 385 I CA -0.000 61.419 61.300 0.199 0.000 1.402 385 I CB 0.852 38.971 38.000 0.198 0.000 1.284 385 I HN -0.182 nan 8.210 nan 0.000 0.454 386 Y N 1.518 121.832 120.300 0.023 0.000 2.433 386 Y HA 0.420 4.901 4.550 -0.116 0.000 0.337 386 Y C -0.371 175.477 175.900 -0.087 0.000 1.026 386 Y CA -0.916 57.120 58.100 -0.107 0.000 1.037 386 Y CB 1.640 39.928 38.460 -0.285 0.000 1.245 386 Y HN -0.019 nan 8.280 nan 0.000 0.443 387 T N 0.864 115.162 114.554 -0.428 0.000 2.916 387 T HA 0.407 4.689 4.350 -0.115 0.000 0.292 387 T C 0.353 174.834 174.700 -0.365 0.000 1.055 387 T CA -0.644 61.304 62.100 -0.252 0.000 1.009 387 T CB 1.327 70.107 68.868 -0.146 0.000 1.118 387 T HN 0.386 nan 8.240 nan 0.000 0.497 388 V N 1.613 121.439 119.914 -0.147 0.000 2.407 388 V HA -0.141 3.910 4.120 -0.115 0.000 0.248 388 V C 2.986 179.026 176.094 -0.091 0.000 1.055 388 V CA 2.423 64.667 62.300 -0.094 0.000 1.049 388 V CB -1.007 30.804 31.823 -0.020 0.000 0.662 388 V HN 1.076 nan 8.190 nan 0.000 0.455 389 S N -0.231 115.418 115.700 -0.085 0.000 2.446 389 S HA -0.025 4.376 4.470 -0.115 0.000 0.225 389 S C 1.360 175.928 174.600 -0.054 0.000 1.016 389 S CA 0.937 59.110 58.200 -0.045 0.000 0.943 389 S CB -0.089 63.088 63.200 -0.038 0.000 0.786 389 S HN 0.754 nan 8.310 nan 0.000 0.508 390 E N 0.464 120.584 120.200 -0.133 0.000 2.759 390 E HA 0.352 4.633 4.350 -0.115 0.000 0.220 390 E C 1.122 177.583 176.600 -0.233 0.000 0.974 390 E CA -0.036 56.295 56.400 -0.114 0.000 1.148 390 E CB 0.896 30.556 29.700 -0.067 0.000 1.059 390 E HN 0.487 nan 8.360 nan 0.000 0.493 391 G N 1.949 110.419 108.800 -0.550 0.000 2.629 391 G HA2 -0.395 3.496 3.960 -0.115 0.000 0.313 391 G HA3 -0.395 3.496 3.960 -0.115 0.000 0.313 391 G C 0.504 174.920 174.900 -0.806 0.000 1.217 391 G CA 0.827 45.255 45.100 -1.119 0.000 0.994 391 G HN 0.237 nan 8.290 nan 0.000 0.549 392 F N 2.065 121.926 119.950 -0.148 0.000 2.619 392 F HA 0.275 4.733 4.527 -0.116 0.000 0.293 392 F C 1.729 177.529 175.800 0.000 0.000 1.119 392 F CA 0.591 58.616 58.000 0.042 0.000 1.445 392 F CB 0.070 39.150 39.000 0.133 0.000 1.119 392 F HN 0.116 nan 8.300 nan 0.000 0.573 393 N N 2.136 120.934 118.700 0.163 0.000 3.050 393 N HA 0.159 4.830 4.740 -0.115 0.000 0.289 393 N C -0.407 175.128 175.510 0.042 0.000 1.209 393 N CA 0.271 53.381 53.050 0.100 0.000 1.154 393 N CB -0.053 38.489 38.487 0.092 0.000 1.444 393 N HN 0.181 nan 8.380 nan 0.000 0.529 394 I N 0.148 120.744 120.570 0.043 0.000 2.342 394 I HA 0.188 4.289 4.170 -0.115 0.000 0.291 394 I C 1.568 177.697 176.117 0.021 0.000 1.010 394 I CA -0.269 61.042 61.300 0.017 0.000 1.308 394 I CB 0.762 38.773 38.000 0.018 0.000 1.400 394 I HN 0.385 nan 8.210 nan 0.000 0.488 395 G N 5.994 114.800 108.800 0.011 0.000 2.660 395 G HA2 -0.398 3.493 3.960 -0.115 0.000 0.321 395 G HA3 -0.398 3.493 3.960 -0.115 0.000 0.321 395 G C 1.056 175.966 174.900 0.017 0.000 1.246 395 G CA 0.701 45.807 45.100 0.011 0.000 1.000 395 G HN 0.677 nan 8.290 nan 0.000 0.550 396 N N 0.373 119.083 118.700 0.016 0.000 2.132 396 N HA -0.100 4.571 4.740 -0.115 0.000 0.191 396 N C 2.381 177.907 175.510 0.025 0.000 1.015 396 N CA 1.674 54.735 53.050 0.018 0.000 0.864 396 N CB -0.272 38.224 38.487 0.014 0.000 1.006 396 N HN 0.528 nan 8.380 nan 0.000 0.430 397 L N 0.535 121.777 121.223 0.032 0.000 2.549 397 L HA -0.063 4.208 4.340 -0.115 0.000 0.229 397 L C 2.287 179.191 176.870 0.057 0.000 1.158 397 L CA 0.182 55.049 54.840 0.046 0.000 0.842 397 L CB -0.325 41.768 42.059 0.058 0.000 0.952 397 L HN 0.114 nan 8.230 nan 0.000 0.452 398 A N -0.416 122.430 122.820 0.044 0.000 1.968 398 A HA 0.011 4.262 4.320 -0.115 0.000 0.217 398 A C 1.208 178.819 177.584 0.044 0.000 1.169 398 A CA 0.268 52.332 52.037 0.043 0.000 0.638 398 A CB -0.262 18.755 19.000 0.028 0.000 0.812 398 A HN 0.111 nan 8.150 nan 0.000 0.446 399 V N 1.952 121.889 119.914 0.039 0.000 2.529 399 V HA 0.049 4.101 4.120 -0.115 0.000 0.292 399 V C 0.450 176.578 176.094 0.057 0.000 1.028 399 V CA 0.348 62.671 62.300 0.039 0.000 1.074 399 V CB -0.024 31.817 31.823 0.030 0.000 0.958 399 V HN 0.708 nan 8.190 nan 0.000 0.481 400 N N 3.914 122.649 118.700 0.059 0.000 2.708 400 N HA -0.221 4.450 4.740 -0.115 0.000 0.251 400 N C 0.474 176.066 175.510 0.136 0.000 1.123 400 N CA 1.164 54.267 53.050 0.089 0.000 0.739 400 N CB -1.225 37.323 38.487 0.101 0.000 1.113 400 N HN 0.919 nan 8.380 nan 0.000 0.561 401 N N -1.344 117.417 118.700 0.101 0.000 2.727 401 N HA -0.260 4.411 4.740 -0.115 0.000 0.249 401 N C 1.051 176.697 175.510 0.227 0.000 1.048 401 N CA 1.152 54.279 53.050 0.128 0.000 0.714 401 N CB -0.697 37.813 38.487 0.038 0.000 0.959 401 N HN 0.617 nan 8.380 nan 0.000 0.544 402 R N 0.685 121.274 120.500 0.149 0.000 2.193 402 R HA -0.078 4.194 4.340 -0.115 0.000 0.229 402 R C 2.210 178.548 176.300 0.062 0.000 1.110 402 R CA 1.679 57.837 56.100 0.097 0.000 0.988 402 R CB -0.407 29.919 30.300 0.043 0.000 0.871 402 R HN 0.380 nan 8.270 nan 0.000 0.458 403 G N -0.092 108.762 108.800 0.090 0.000 2.448 403 G HA2 -0.253 3.638 3.960 -0.115 0.000 0.219 403 G HA3 -0.253 3.638 3.960 -0.115 0.000 0.219 403 G C 1.042 175.947 174.900 0.009 0.000 1.127 403 G CA 0.445 45.595 45.100 0.084 0.000 0.766 403 G HN 0.442 nan 8.290 nan 0.000 0.552 404 Q N -0.296 119.556 119.800 0.086 0.000 2.319 404 Q HA 0.101 4.372 4.340 -0.115 0.000 0.202 404 Q C 0.378 176.376 176.000 -0.003 0.000 0.896 404 Q CA -0.485 55.336 55.803 0.031 0.000 0.942 404 Q CB 0.325 29.197 28.738 0.223 0.000 1.083 404 Q HN 0.244 nan 8.270 nan 0.000 0.510 405 N N 1.647 120.300 118.700 -0.077 0.000 2.416 405 N HA 0.033 4.704 4.740 -0.115 0.000 0.265 405 N C 0.567 175.881 175.510 -0.327 0.000 1.195 405 N CA 0.215 53.022 53.050 -0.405 0.000 0.943 405 N CB 0.617 38.901 38.487 -0.338 0.000 1.115 405 N HN 0.222 nan 8.380 nan 0.000 0.481 406 I N 2.764 123.112 120.570 -0.369 0.000 2.700 406 I HA -0.204 3.897 4.170 -0.115 0.000 0.261 406 I C 1.919 177.906 176.117 -0.217 0.000 1.219 406 I CA 0.781 61.918 61.300 -0.272 0.000 1.463 406 I CB 0.077 37.925 38.000 -0.254 0.000 1.092 406 I HN 0.388 nan 8.210 nan 0.000 0.452 407 K N 0.467 120.726 120.400 -0.235 0.000 2.214 407 K HA 0.196 4.447 4.320 -0.115 0.000 0.201 407 K C 1.868 178.383 176.600 -0.142 0.000 1.049 407 K CA 0.794 56.978 56.287 -0.173 0.000 0.978 407 K CB 0.032 32.426 32.500 -0.176 0.000 0.842 407 K HN 0.292 nan 8.250 nan 0.000 0.474 408 L N 1.164 122.294 121.223 -0.156 0.000 2.554 408 L HA 0.075 4.346 4.340 -0.115 0.000 0.226 408 L C 0.621 177.439 176.870 -0.086 0.000 1.137 408 L CA 0.014 54.789 54.840 -0.108 0.000 0.863 408 L CB -0.244 41.755 42.059 -0.101 0.000 0.985 408 L HN 0.005 nan 8.230 nan 0.000 0.451 409 N N 0.294 118.931 118.700 -0.105 0.000 2.446 409 N HA 0.223 4.894 4.740 -0.115 0.000 0.265 409 N C -1.991 173.472 175.510 -0.079 0.000 0.975 409 N CA -1.905 51.096 53.050 -0.081 0.000 0.928 409 N CB 2.022 40.451 38.487 -0.098 0.000 1.160 409 N HN -0.239 nan 8.380 nan 0.000 0.495 410 P HA -0.060 nan 4.420 nan 0.000 0.217 410 P C 0.942 178.219 177.300 -0.038 0.000 1.150 410 P CA 0.976 64.051 63.100 -0.042 0.000 0.832 410 P CB 0.448 32.132 31.700 -0.025 0.000 0.787 411 K N -0.643 119.742 120.400 -0.024 0.000 2.362 411 K HA -0.073 4.179 4.320 -0.115 0.000 0.202 411 K C 1.173 177.753 176.600 -0.033 0.000 1.045 411 K CA 0.863 57.147 56.287 -0.004 0.000 0.936 411 K CB -0.708 31.816 32.500 0.041 0.000 0.747 411 K HN 0.323 nan 8.250 nan 0.000 0.467 412 I N 0.000 120.519 120.570 -0.086 0.000 2.984 412 I HA 0.000 4.101 4.170 -0.115 0.000 0.288 412 I CA 0.000 61.226 61.300 -0.124 0.000 1.566 412 I CB 0.000 37.870 38.000 -0.217 0.000 1.214 412 I HN 0.000 nan 8.210 nan 0.000 0.494