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 3jqp_1_E DATA FIRST_RESID 6 DATA SEQUENCE FINLYTVKNP LKCKIVDKIN LVRPNSPNEV YHLEINHNGL FKYLEGHTCG DATA SEQUENCE IIPYYNELXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQRCARLYSI DATA SEQUENCE SSSNNMENLS VAIKIHKYEQ TENXXXXXNY GYCSGFIKNL KINDDIYLTG DATA SEQUENCE AHGYFNLPND AIQKNTNFIF IATGTGISPY ISFLKKLFAY DKNNLYNRNS DATA SEQUENCE NYTGYITIYY GVYNEDSILY LNELEYFQKM YPNNINIHYV FSYXXXXXXT DATA SEQUENCE SFYVQDEIYK RKTEFLNLFN NYKCELYICG LKSIRYKVMD ILKXXXXXXE DATA SEQUENCE KKKKRVHVEV Y 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.785 175.800 -0.025 0.000 0.967 6 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 6 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 7 I N 2.965 123.606 120.570 0.120 0.000 2.668 7 I HA 0.042 4.214 4.170 0.003 0.000 0.285 7 I C 0.826 176.897 176.117 -0.077 0.000 1.168 7 I CA 0.821 62.114 61.300 -0.012 0.000 1.424 7 I CB -0.024 37.974 38.000 -0.003 0.000 1.377 7 I HN 0.246 nan 8.210 nan 0.000 0.560 8 N N 3.573 122.161 118.700 -0.186 0.000 2.800 8 N HA -0.211 4.530 4.740 0.003 0.000 0.250 8 N C 0.910 176.359 175.510 -0.102 0.000 1.078 8 N CA 0.749 53.715 53.050 -0.141 0.000 0.804 8 N CB -1.191 37.256 38.487 -0.067 0.000 1.135 8 N HN 0.575 nan 8.380 nan 0.000 0.565 9 L N -1.419 119.723 121.223 -0.135 0.000 2.042 9 L HA -0.121 4.220 4.340 0.003 0.000 0.210 9 L C 0.849 177.503 176.870 -0.360 0.000 1.076 9 L CA 1.559 56.257 54.840 -0.237 0.000 0.749 9 L CB -0.306 41.590 42.059 -0.270 0.000 0.893 9 L HN 0.169 nan 8.230 nan 0.000 0.432 10 Y N -1.000 119.247 120.300 -0.088 0.000 2.419 10 Y HA 0.451 5.002 4.550 0.002 0.000 0.328 10 Y C 0.519 176.428 175.900 0.014 0.000 1.162 10 Y CA -0.473 57.618 58.100 -0.016 0.000 1.174 10 Y CB 1.857 40.334 38.460 0.028 0.000 1.228 10 Y HN -0.198 nan 8.280 nan 0.000 0.473 11 T N -0.853 113.834 114.554 0.221 0.000 2.816 11 T HA 0.187 4.538 4.350 0.003 0.000 0.299 11 T C 0.070 174.848 174.700 0.129 0.000 1.230 11 T CA -0.534 61.655 62.100 0.148 0.000 1.007 11 T CB 1.205 70.128 68.868 0.093 0.000 1.289 11 T HN 0.465 nan 8.240 nan 0.000 0.508 12 V N 2.277 122.256 119.914 0.108 0.000 2.594 12 V HA -0.035 4.086 4.120 0.003 0.000 0.253 12 V C 2.138 178.297 176.094 0.108 0.000 1.069 12 V CA 2.051 64.406 62.300 0.092 0.000 1.082 12 V CB -0.729 31.147 31.823 0.087 0.000 0.680 12 V HN 0.787 nan 8.190 nan 0.000 0.469 13 K N 0.489 120.949 120.400 0.101 0.000 1.980 13 K HA 0.013 4.335 4.320 0.003 0.000 0.208 13 K C 0.727 177.399 176.600 0.120 0.000 1.043 13 K CA 0.876 57.225 56.287 0.104 0.000 0.938 13 K CB -0.678 31.869 32.500 0.077 0.000 0.724 13 K HN 0.426 nan 8.250 nan 0.000 0.438 14 N N 2.957 121.728 118.700 0.118 0.000 2.949 14 N HA 0.223 4.964 4.740 0.003 0.000 0.243 14 N C -2.483 173.157 175.510 0.216 0.000 1.113 14 N CA -1.173 51.969 53.050 0.153 0.000 0.980 14 N CB 1.090 39.656 38.487 0.130 0.000 1.256 14 N HN 0.119 nan 8.380 nan 0.000 0.508 15 P HA 0.219 nan 4.420 nan 0.000 0.282 15 P C -0.407 176.965 177.300 0.120 0.000 1.287 15 P CA -0.750 62.398 63.100 0.079 0.000 0.792 15 P CB 1.198 32.761 31.700 -0.229 0.000 1.163 16 L N 0.305 121.474 121.223 -0.089 0.000 2.287 16 L HA 0.383 4.725 4.340 0.003 0.000 0.287 16 L C 0.332 177.094 176.870 -0.181 0.000 1.022 16 L CA -0.651 54.025 54.840 -0.274 0.000 0.814 16 L CB 0.306 41.880 42.059 -0.809 0.000 1.217 16 L HN 0.235 nan 8.230 nan 0.000 0.420 17 K N 4.388 124.697 120.400 -0.152 0.000 2.416 17 K HA 0.302 4.623 4.320 0.003 0.000 0.283 17 K C -1.222 175.180 176.600 -0.330 0.000 1.037 17 K CA -0.027 55.983 56.287 -0.462 0.000 0.995 17 K CB 0.171 32.540 32.500 -0.218 0.000 0.938 17 K HN 0.753 nan 8.250 nan 0.000 0.475 18 C N 3.080 122.143 119.300 -0.396 0.000 3.236 18 C HA 0.511 4.973 4.460 0.003 0.000 0.312 18 C C -1.188 173.672 174.990 -0.217 0.000 1.374 18 C CA -1.044 57.832 59.018 -0.237 0.000 1.455 18 C CB 2.062 29.669 27.740 -0.222 0.000 1.834 18 C HN 0.758 nan 8.230 nan 0.000 0.460 19 K N 1.506 121.818 120.400 -0.148 0.000 2.345 19 K HA 0.523 4.844 4.320 0.003 0.000 0.255 19 K C -1.084 175.447 176.600 -0.116 0.000 0.934 19 K CA -0.499 55.712 56.287 -0.128 0.000 0.801 19 K CB 1.507 33.947 32.500 -0.099 0.000 1.137 19 K HN 0.429 nan 8.250 nan 0.000 0.424 20 I N 4.092 124.587 120.570 -0.125 0.000 2.494 20 I HA -0.060 4.111 4.170 0.003 0.000 0.289 20 I C 1.430 177.490 176.117 -0.095 0.000 1.106 20 I CA 0.358 61.584 61.300 -0.124 0.000 1.369 20 I CB 0.521 38.430 38.000 -0.152 0.000 1.410 20 I HN 0.513 nan 8.210 nan 0.000 0.523 21 V N 5.126 124.996 119.914 -0.074 0.000 2.379 21 V HA -0.008 4.114 4.120 0.003 0.000 0.243 21 V C 0.704 176.773 176.094 -0.041 0.000 1.035 21 V CA 1.378 63.648 62.300 -0.051 0.000 1.035 21 V CB -0.234 31.570 31.823 -0.031 0.000 0.673 21 V HN 0.725 nan 8.190 nan 0.000 0.457 22 D N -0.879 119.503 120.400 -0.030 0.000 2.661 22 D HA 0.406 5.047 4.640 0.003 0.000 0.228 22 D C -1.053 175.236 176.300 -0.019 0.000 1.183 22 D CA -0.569 53.424 54.000 -0.012 0.000 0.844 22 D CB 2.312 43.132 40.800 0.034 0.000 1.555 22 D HN 0.095 nan 8.370 nan 0.000 0.453 23 K N 3.407 123.787 120.400 -0.034 0.000 2.507 23 K HA 0.491 4.813 4.320 0.003 0.000 0.252 23 K C -1.434 175.171 176.600 0.009 0.000 0.943 23 K CA -0.636 55.620 56.287 -0.050 0.000 0.808 23 K CB 1.044 33.440 32.500 -0.174 0.000 1.142 23 K HN 0.320 nan 8.250 nan 0.000 0.426 24 I N 2.181 122.819 120.570 0.114 0.000 2.892 24 I HA 0.269 4.440 4.170 0.003 0.000 0.306 24 I C -0.405 175.856 176.117 0.240 0.000 1.078 24 I CA -1.019 60.359 61.300 0.129 0.000 1.032 24 I CB 1.863 39.908 38.000 0.076 0.000 1.229 24 I HN 0.657 nan 8.210 nan 0.000 0.435 25 N N 4.097 122.876 118.700 0.132 0.000 2.406 25 N HA 0.243 4.985 4.740 0.003 0.000 0.251 25 N C 0.475 175.930 175.510 -0.091 0.000 1.069 25 N CA 0.054 53.106 53.050 0.004 0.000 0.947 25 N CB 0.826 39.307 38.487 -0.010 0.000 1.111 25 N HN 0.572 nan 8.380 nan 0.000 0.497 26 L N 2.767 123.890 121.223 -0.167 0.000 2.418 26 L HA 0.069 4.411 4.340 0.003 0.000 0.218 26 L C 0.725 177.490 176.870 -0.175 0.000 1.125 26 L CA 0.251 54.972 54.840 -0.199 0.000 0.835 26 L CB 0.158 42.052 42.059 -0.275 0.000 0.953 26 L HN 0.420 nan 8.230 nan 0.000 0.454 27 V N -2.972 116.839 119.914 -0.171 0.000 3.234 27 V HA 0.575 4.697 4.120 0.003 0.000 0.317 27 V C -0.386 175.642 176.094 -0.111 0.000 1.147 27 V CA -1.084 61.138 62.300 -0.129 0.000 1.037 27 V CB 1.780 33.521 31.823 -0.138 0.000 1.148 27 V HN -0.006 nan 8.190 nan 0.000 0.455 28 R N 1.179 121.623 120.500 -0.094 0.000 2.832 28 R HA 0.618 4.959 4.340 0.003 0.000 0.271 28 R C -1.861 174.386 176.300 -0.088 0.000 0.996 28 R CA -1.913 54.137 56.100 -0.082 0.000 0.977 28 R CB 1.418 31.675 30.300 -0.071 0.000 1.168 28 R HN 0.563 nan 8.270 nan 0.000 0.482 29 P HA -0.203 nan 4.420 nan 0.000 0.217 29 P C -0.385 176.864 177.300 -0.085 0.000 1.158 29 P CA 1.506 64.562 63.100 -0.075 0.000 0.887 29 P CB 0.165 31.829 31.700 -0.060 0.000 0.792 30 N N -0.035 118.610 118.700 -0.091 0.000 3.259 30 N HA 0.148 4.890 4.740 0.003 0.000 0.308 30 N C -0.339 175.104 175.510 -0.113 0.000 1.334 30 N CA 0.178 53.168 53.050 -0.100 0.000 1.202 30 N CB -0.474 37.951 38.487 -0.104 0.000 1.485 30 N HN 0.035 nan 8.380 nan 0.000 0.549 31 S N 0.051 115.677 115.700 -0.124 0.000 2.513 31 S HA 0.475 4.947 4.470 0.003 0.000 0.299 31 S C -1.525 172.953 174.600 -0.203 0.000 1.087 31 S CA -1.690 56.423 58.200 -0.144 0.000 1.012 31 S CB 1.156 64.283 63.200 -0.122 0.000 1.044 31 S HN 0.106 nan 8.310 nan 0.000 0.485 32 P HA -0.044 nan 4.420 nan 0.000 0.217 32 P C -0.149 177.030 177.300 -0.203 0.000 1.150 32 P CA 0.937 63.835 63.100 -0.337 0.000 0.832 32 P CB -0.196 31.172 31.700 -0.553 0.000 0.787 33 N N 0.126 118.720 118.700 -0.176 0.000 2.432 33 N HA 0.256 4.998 4.740 0.003 0.000 0.292 33 N C -0.712 174.702 175.510 -0.160 0.000 1.193 33 N CA -0.680 52.284 53.050 -0.144 0.000 0.878 33 N CB 1.952 40.362 38.487 -0.129 0.000 1.252 33 N HN -0.090 nan 8.380 nan 0.000 0.520 34 E N 1.061 121.161 120.200 -0.165 0.000 2.092 34 E HA 0.363 4.714 4.350 0.003 0.000 0.271 34 E C -1.570 174.833 176.600 -0.328 0.000 0.919 34 E CA -0.638 55.616 56.400 -0.244 0.000 0.760 34 E CB 1.183 30.804 29.700 -0.132 0.000 1.106 34 E HN 0.339 nan 8.360 nan 0.000 0.408 35 V N 5.133 124.754 119.914 -0.488 0.000 2.789 35 V HA 0.429 4.551 4.120 0.003 0.000 0.311 35 V C -1.228 174.495 176.094 -0.617 0.000 1.073 35 V CA -0.749 61.307 62.300 -0.407 0.000 0.921 35 V CB 1.523 33.209 31.823 -0.227 0.000 1.009 35 V HN 0.605 nan 8.190 nan 0.000 0.426 36 Y N 1.342 121.581 120.300 -0.103 0.000 2.499 36 Y HA 0.537 5.088 4.550 0.003 0.000 0.347 36 Y C -0.101 175.746 175.900 -0.089 0.000 0.987 36 Y CA -0.754 57.288 58.100 -0.097 0.000 1.044 36 Y CB 1.813 40.204 38.460 -0.115 0.000 1.245 36 Y HN 0.758 nan 8.280 nan 0.000 0.461 37 H N 3.237 122.320 119.070 0.020 0.000 2.640 37 H HA 0.466 5.024 4.556 0.003 0.000 0.297 37 H C -1.290 174.032 175.328 -0.009 0.000 1.073 37 H CA -0.288 55.750 56.048 -0.016 0.000 1.305 37 H CB 0.327 30.070 29.762 -0.031 0.000 1.404 37 H HN 0.558 nan 8.280 nan 0.000 0.459 38 L N 4.908 125.943 121.223 -0.315 0.000 2.292 38 L HA 0.263 4.605 4.340 0.003 0.000 0.284 38 L C 0.245 176.920 176.870 -0.325 0.000 1.065 38 L CA -0.276 54.411 54.840 -0.255 0.000 0.806 38 L CB 1.234 43.139 42.059 -0.257 0.000 1.175 38 L HN 0.697 nan 8.230 nan 0.000 0.431 39 E N 4.977 125.109 120.200 -0.113 0.000 2.114 39 E HA 0.477 4.829 4.350 0.003 0.000 0.266 39 E C -1.241 175.315 176.600 -0.073 0.000 0.896 39 E CA -0.537 55.832 56.400 -0.051 0.000 0.750 39 E CB 1.105 30.853 29.700 0.081 0.000 1.121 39 E HN 0.478 nan 8.360 nan 0.000 0.413 40 I N 3.861 124.378 120.570 -0.090 0.000 2.406 40 I HA 0.248 4.420 4.170 0.003 0.000 0.290 40 I C -0.232 175.883 176.117 -0.004 0.000 0.999 40 I CA -1.081 60.166 61.300 -0.088 0.000 1.124 40 I CB 1.693 39.596 38.000 -0.160 0.000 1.289 40 I HN 0.450 nan 8.210 nan 0.000 0.441 41 N N 4.089 122.771 118.700 -0.030 0.000 2.444 41 N HA 0.197 4.939 4.740 0.003 0.000 0.271 41 N C 0.234 175.725 175.510 -0.032 0.000 1.069 41 N CA -0.277 52.743 53.050 -0.048 0.000 0.965 41 N CB 0.540 38.979 38.487 -0.081 0.000 1.092 41 N HN 0.658 nan 8.380 nan 0.000 0.476 42 H N 1.681 120.711 119.070 -0.067 0.000 2.784 42 H HA 0.461 5.018 4.556 0.003 0.000 0.273 42 H C -0.093 175.229 175.328 -0.010 0.000 1.112 42 H CA -0.625 55.386 56.048 -0.062 0.000 1.162 42 H CB -0.172 29.563 29.762 -0.045 0.000 1.586 42 H HN 0.637 nan 8.280 nan 0.000 0.548 43 N N 0.259 118.831 118.700 -0.213 0.000 2.909 43 N HA -0.209 4.533 4.740 0.003 0.000 0.242 43 N C 1.124 176.558 175.510 -0.127 0.000 0.975 43 N CA 0.692 53.665 53.050 -0.128 0.000 0.921 43 N CB -1.345 37.127 38.487 -0.026 0.000 1.112 43 N HN 0.802 nan 8.380 nan 0.000 0.581 44 G N 0.229 108.852 108.800 -0.295 0.000 2.148 44 G HA2 -0.321 3.640 3.960 0.003 0.000 0.254 44 G HA3 -0.321 3.640 3.960 0.003 0.000 0.254 44 G C 0.722 175.747 174.900 0.209 0.000 0.981 44 G CA 0.590 45.658 45.100 -0.054 0.000 0.670 44 G HN 0.391 nan 8.290 nan 0.000 0.528 45 L N -1.224 120.181 121.223 0.303 0.000 2.418 45 L HA 0.353 4.695 4.340 0.003 0.000 0.218 45 L C 1.349 178.473 176.870 0.422 0.000 1.125 45 L CA 0.050 55.081 54.840 0.319 0.000 0.835 45 L CB 0.077 42.316 42.059 0.300 0.000 0.953 45 L HN 0.246 nan 8.230 nan 0.000 0.454 46 F N 2.590 122.748 119.950 0.348 0.000 2.423 46 F HA 0.178 4.707 4.527 0.003 0.000 0.356 46 F C 0.737 176.612 175.800 0.124 0.000 1.170 46 F CA -0.510 57.554 58.000 0.107 0.000 1.163 46 F CB 0.044 38.836 39.000 -0.346 0.000 1.318 46 F HN -0.197 nan 8.300 nan 0.000 0.569 47 K N 6.137 126.462 120.400 -0.126 0.000 2.298 47 K HA 0.239 4.561 4.320 0.003 0.000 0.280 47 K C -0.911 175.439 176.600 -0.418 0.000 1.032 47 K CA -0.085 55.951 56.287 -0.418 0.000 0.958 47 K CB 1.376 33.571 32.500 -0.508 0.000 0.978 47 K HN 0.730 nan 8.250 nan 0.000 0.472 48 Y N -1.044 118.854 120.300 -0.669 0.000 2.779 48 Y HA 0.533 5.085 4.550 0.003 0.000 0.340 48 Y C -1.799 173.907 175.900 -0.323 0.000 1.252 48 Y CA -1.316 56.612 58.100 -0.286 0.000 1.072 48 Y CB 0.946 39.440 38.460 0.056 0.000 1.343 48 Y HN 0.315 nan 8.280 nan 0.000 0.450 49 L N 1.944 122.999 121.223 -0.280 0.000 2.362 49 L HA 0.492 4.834 4.340 0.003 0.000 0.271 49 L C -0.725 176.145 176.870 0.000 0.000 1.002 49 L CA -1.132 53.542 54.840 -0.276 0.000 0.818 49 L CB 2.038 43.901 42.059 -0.328 0.000 1.298 49 L HN 0.687 nan 8.230 nan 0.000 0.420 50 E N 1.588 121.842 120.200 0.091 0.000 2.652 50 E HA 0.212 4.563 4.350 0.003 0.000 0.255 50 E C 0.899 177.627 176.600 0.212 0.000 0.952 50 E CA 1.551 58.059 56.400 0.180 0.000 0.947 50 E CB 0.160 29.994 29.700 0.223 0.000 0.912 50 E HN 0.785 nan 8.360 nan 0.000 0.489 51 G N 2.520 111.316 108.800 -0.008 0.000 2.176 51 G HA2 -0.280 3.681 3.960 0.003 0.000 0.232 51 G HA3 -0.280 3.681 3.960 0.003 0.000 0.232 51 G C -0.088 174.983 174.900 0.285 0.000 0.986 51 G CA -0.154 44.941 45.100 -0.008 0.000 0.643 51 G HN 0.694 nan 8.290 nan 0.000 0.522 52 H N 1.331 120.482 119.070 0.136 0.000 2.551 52 H HA 0.456 5.014 4.556 0.003 0.000 0.358 52 H C 0.854 176.207 175.328 0.042 0.000 1.151 52 H CA 0.501 56.632 56.048 0.138 0.000 1.374 52 H CB 1.038 30.937 29.762 0.228 0.000 1.473 52 H HN 0.369 nan 8.280 nan 0.000 0.574 53 T N -0.036 114.561 114.554 0.073 0.000 2.928 53 T HA 0.437 4.789 4.350 0.003 0.000 0.284 53 T C 0.271 175.037 174.700 0.110 0.000 1.008 53 T CA -1.001 61.104 62.100 0.009 0.000 1.057 53 T CB 0.591 69.402 68.868 -0.094 0.000 1.018 53 T HN 0.690 nan 8.240 nan 0.000 0.493 54 C N 0.416 119.748 119.300 0.054 0.000 2.493 54 C HA 0.956 5.417 4.460 0.003 0.000 0.326 54 C C 0.789 175.824 174.990 0.076 0.000 1.200 54 C CA -0.830 58.253 59.018 0.109 0.000 1.739 54 C CB 0.429 28.042 27.740 -0.212 0.000 2.300 54 C HN 1.225 nan 8.230 nan 0.000 0.500 55 G N 2.159 111.040 108.800 0.135 0.000 2.325 55 G HA2 0.578 4.540 3.960 0.003 0.000 0.298 55 G HA3 0.578 4.540 3.960 0.003 0.000 0.298 55 G C -0.631 174.301 174.900 0.053 0.000 1.134 55 G CA -0.557 44.580 45.100 0.061 0.000 0.876 55 G HN 0.876 nan 8.290 nan 0.000 0.452 56 I N 3.087 123.719 120.570 0.104 0.000 2.312 56 I HA 0.231 4.403 4.170 0.003 0.000 0.290 56 I C -0.027 176.117 176.117 0.045 0.000 1.008 56 I CA -0.451 60.894 61.300 0.075 0.000 1.226 56 I CB 1.539 39.613 38.000 0.124 0.000 1.371 56 I HN 0.251 nan 8.210 nan 0.000 0.468 57 I N 9.026 129.590 120.570 -0.011 0.000 2.281 57 I HA 0.236 4.407 4.170 0.003 0.000 0.293 57 I C -2.186 173.821 176.117 -0.183 0.000 1.085 57 I CA -1.808 59.479 61.300 -0.020 0.000 1.257 57 I CB 0.414 38.413 38.000 -0.001 0.000 1.430 57 I HN 0.224 nan 8.210 nan 0.000 0.489 58 P HA 0.121 nan 4.420 nan 0.000 0.276 58 P C -0.627 176.223 177.300 -0.751 0.000 1.230 58 P CA 0.071 62.561 63.100 -1.016 0.000 0.776 58 P CB 0.205 31.472 31.700 -0.721 0.000 0.888 59 Y N -0.974 118.609 120.300 -1.196 0.000 4.490 59 Y HA -0.317 4.234 4.550 0.003 0.000 0.233 59 Y C 1.285 177.100 175.900 -0.143 0.000 1.101 59 Y CA 0.361 58.227 58.100 -0.391 0.000 2.010 59 Y CB -2.951 35.371 38.460 -0.230 0.000 1.622 59 Y HN 0.402 nan 8.280 nan 0.000 0.675 60 Y N 0.789 120.991 120.300 -0.163 0.000 2.181 60 Y HA -0.025 4.526 4.550 0.002 0.000 0.288 60 Y C 0.953 176.747 175.900 -0.176 0.000 1.146 60 Y CA 2.162 60.158 58.100 -0.174 0.000 1.164 60 Y CB 0.184 38.463 38.460 -0.301 0.000 0.982 60 Y HN 0.219 nan 8.280 nan 0.000 0.515 61 N N 0.594 119.331 118.700 0.061 0.000 2.399 61 N HA 0.090 4.832 4.740 0.003 0.000 0.284 61 N C -0.963 174.634 175.510 0.144 0.000 1.025 61 N CA -0.168 52.906 53.050 0.040 0.000 0.885 61 N CB 1.306 39.868 38.487 0.125 0.000 1.339 61 N HN 0.232 nan 8.380 nan 0.000 0.487 62 E N 3.555 123.802 120.200 0.079 0.000 2.440 62 E HA -0.232 4.119 4.350 0.003 0.000 0.246 62 E C -0.512 176.187 176.600 0.164 0.000 1.165 62 E CA 0.144 56.604 56.400 0.100 0.000 0.726 62 E CB -1.110 28.649 29.700 0.098 0.000 1.271 62 E HN 0.636 nan 8.360 nan 0.000 0.397 98 R N -0.041 120.499 120.500 0.065 0.000 2.600 98 R HA 0.321 4.663 4.340 0.003 0.000 0.392 98 R C -0.309 176.057 176.300 0.111 0.000 1.032 98 R CA -0.020 56.141 56.100 0.102 0.000 1.139 98 R CB 0.676 31.005 30.300 0.049 0.000 1.400 98 R HN 0.157 nan 8.270 nan 0.000 0.566 99 C N 1.270 120.630 119.300 0.100 0.000 2.376 99 C HA 0.852 5.313 4.460 0.003 0.000 0.335 99 C C 0.865 175.911 174.990 0.094 0.000 1.229 99 C CA -0.929 58.129 59.018 0.066 0.000 1.867 99 C CB 1.336 29.085 27.740 0.016 0.000 2.319 99 C HN 0.456 nan 8.230 nan 0.000 0.515 100 A N 3.408 126.255 122.820 0.046 0.000 2.294 100 A HA 0.893 5.215 4.320 0.003 0.000 0.330 100 A C -0.421 177.150 177.584 -0.022 0.000 1.133 100 A CA -0.536 51.521 52.037 0.033 0.000 0.836 100 A CB 0.696 19.706 19.000 0.017 0.000 1.190 100 A HN 0.833 nan 8.150 nan 0.000 0.492 101 R N 0.974 121.457 120.500 -0.028 0.000 2.514 101 R HA 0.490 4.832 4.340 0.003 0.000 0.301 101 R C -0.946 175.128 176.300 -0.377 0.000 0.962 101 R CA -0.605 55.364 56.100 -0.217 0.000 0.882 101 R CB 0.657 30.809 30.300 -0.248 0.000 1.143 101 R HN 0.667 nan 8.270 nan 0.000 0.452 102 L N 2.700 123.631 121.223 -0.486 0.000 2.439 102 L HA 0.271 4.613 4.340 0.003 0.000 0.269 102 L C -0.514 175.903 176.870 -0.755 0.000 1.179 102 L CA 0.075 54.641 54.840 -0.456 0.000 0.828 102 L CB 0.198 42.018 42.059 -0.398 0.000 1.106 102 L HN 0.471 nan 8.230 nan 0.000 0.467 103 Y N -0.096 120.085 120.300 -0.198 0.000 2.307 103 Y HA 0.132 4.684 4.550 0.003 0.000 0.323 103 Y C 0.048 175.828 175.900 -0.200 0.000 1.100 103 Y CA -1.022 56.953 58.100 -0.208 0.000 1.140 103 Y CB 1.784 40.152 38.460 -0.154 0.000 1.159 103 Y HN 0.545 nan 8.280 nan 0.000 0.436 104 S N 3.355 118.995 115.700 -0.101 0.000 2.544 104 S HA 0.252 4.724 4.470 0.003 0.000 0.290 104 S C -0.055 174.485 174.600 -0.100 0.000 1.276 104 S CA -0.386 57.747 58.200 -0.111 0.000 1.075 104 S CB 0.212 63.323 63.200 -0.149 0.000 0.849 104 S HN 0.526 nan 8.310 nan 0.000 0.494 105 I N 3.158 123.652 120.570 -0.127 0.000 2.496 105 I HA 0.043 4.214 4.170 0.003 0.000 0.285 105 I C 1.274 177.274 176.117 -0.195 0.000 1.080 105 I CA -0.182 61.000 61.300 -0.196 0.000 1.404 105 I CB 1.157 38.975 38.000 -0.303 0.000 1.403 105 I HN 0.936 nan 8.210 nan 0.000 0.539 106 S N 2.084 117.663 115.700 -0.201 0.000 2.539 106 S HA 0.119 4.590 4.470 0.003 0.000 0.221 106 S C 0.549 175.002 174.600 -0.244 0.000 0.987 106 S CA -0.412 57.629 58.200 -0.265 0.000 0.929 106 S CB -0.048 62.966 63.200 -0.310 0.000 0.832 106 S HN 0.676 nan 8.310 nan 0.000 0.492 107 S N 1.775 117.393 115.700 -0.137 0.000 2.722 107 S HA 0.775 5.247 4.470 0.003 0.000 0.292 107 S C -0.066 174.589 174.600 0.091 0.000 1.135 107 S CA -0.408 57.773 58.200 -0.032 0.000 1.003 107 S CB 1.411 64.620 63.200 0.015 0.000 1.067 107 S HN 0.493 nan 8.310 nan 0.000 0.546 108 S N 0.591 116.363 115.700 0.120 0.000 2.638 108 S HA 0.441 4.913 4.470 0.003 0.000 0.298 108 S C 0.708 175.376 174.600 0.113 0.000 1.111 108 S CA -0.978 57.298 58.200 0.126 0.000 1.027 108 S CB 0.819 64.067 63.200 0.080 0.000 1.064 108 S HN 0.674 nan 8.310 nan 0.000 0.525 109 N N 3.086 121.749 118.700 -0.062 0.000 2.049 109 N HA -0.230 4.511 4.740 0.003 0.000 0.198 109 N C 1.671 177.151 175.510 -0.051 0.000 1.030 109 N CA 2.079 54.998 53.050 -0.218 0.000 0.870 109 N CB -0.944 37.383 38.487 -0.266 0.000 1.045 109 N HN 0.887 nan 8.380 nan 0.000 0.434 110 N N 0.826 119.524 118.700 -0.003 0.000 2.272 110 N HA -0.158 4.584 4.740 0.003 0.000 0.185 110 N C 0.505 176.044 175.510 0.049 0.000 1.014 110 N CA 0.579 53.643 53.050 0.023 0.000 0.870 110 N CB -0.272 38.239 38.487 0.038 0.000 0.975 110 N HN 0.312 nan 8.380 nan 0.000 0.433 111 M N 1.025 120.674 119.600 0.082 0.000 2.240 111 M HA 0.057 4.539 4.480 0.003 0.000 0.333 111 M C 1.541 177.895 176.300 0.090 0.000 1.110 111 M CA -0.006 55.349 55.300 0.092 0.000 1.173 111 M CB 1.066 33.736 32.600 0.117 0.000 1.458 111 M HN 0.013 nan 8.290 nan 0.000 0.458 112 E N 1.191 121.422 120.200 0.051 0.000 2.031 112 E HA -0.104 4.248 4.350 0.003 0.000 0.193 112 E C -0.068 176.534 176.600 0.004 0.000 0.994 112 E CA 1.066 57.468 56.400 0.003 0.000 0.800 112 E CB 0.191 29.876 29.700 -0.025 0.000 0.752 112 E HN 0.595 nan 8.360 nan 0.000 0.447 113 N N 1.161 119.895 118.700 0.058 0.000 2.473 113 N HA 0.184 4.926 4.740 0.003 0.000 0.291 113 N C -0.439 175.175 175.510 0.174 0.000 1.083 113 N CA -0.432 52.681 53.050 0.106 0.000 0.951 113 N CB 1.287 39.801 38.487 0.046 0.000 1.164 113 N HN -0.050 nan 8.380 nan 0.000 0.480 114 L N -0.750 120.579 121.223 0.177 0.000 2.357 114 L HA 0.725 5.066 4.340 0.003 0.000 0.273 114 L C 0.480 177.264 176.870 -0.142 0.000 1.080 114 L CA -1.033 53.778 54.840 -0.048 0.000 0.803 114 L CB 0.418 42.260 42.059 -0.362 0.000 1.174 114 L HN 0.539 nan 8.230 nan 0.000 0.443 115 S N 1.409 117.003 115.700 -0.176 0.000 2.566 115 S HA 0.923 5.394 4.470 0.003 0.000 0.298 115 S C -0.648 173.777 174.600 -0.292 0.000 1.083 115 S CA -0.645 57.400 58.200 -0.258 0.000 0.978 115 S CB 1.983 65.084 63.200 -0.166 0.000 1.073 115 S HN 0.947 nan 8.310 nan 0.000 0.491 116 V N 0.547 120.245 119.914 -0.359 0.000 3.049 116 V HA 0.847 4.969 4.120 0.003 0.000 0.309 116 V C -1.059 174.920 176.094 -0.192 0.000 1.148 116 V CA -0.466 61.694 62.300 -0.234 0.000 0.990 116 V CB 2.229 33.900 31.823 -0.253 0.000 1.039 116 V HN 1.459 nan 8.190 nan 0.000 0.430 117 A N 6.253 129.043 122.820 -0.050 0.000 2.273 117 A HA 0.806 5.128 4.320 0.003 0.000 0.315 117 A C -0.787 176.763 177.584 -0.057 0.000 1.256 117 A CA -0.464 51.561 52.037 -0.021 0.000 0.851 117 A CB 0.367 19.421 19.000 0.090 0.000 1.172 117 A HN 0.669 nan 8.150 nan 0.000 0.508 118 I N 2.776 123.282 120.570 -0.107 0.000 2.354 118 I HA 0.264 4.436 4.170 0.003 0.000 0.286 118 I C 0.244 176.348 176.117 -0.022 0.000 1.007 118 I CA -0.528 60.702 61.300 -0.117 0.000 1.167 118 I CB 1.591 39.420 38.000 -0.284 0.000 1.320 118 I HN 0.697 nan 8.210 nan 0.000 0.458 119 K N 7.583 127.997 120.400 0.023 0.000 2.310 119 K HA 0.279 4.601 4.320 0.003 0.000 0.290 119 K C -0.341 176.194 176.600 -0.107 0.000 1.077 119 K CA -0.534 55.708 56.287 -0.075 0.000 0.922 119 K CB 0.677 33.118 32.500 -0.098 0.000 1.057 119 K HN 0.506 nan 8.250 nan 0.000 0.479 120 I N 6.609 127.135 120.570 -0.073 0.000 2.329 120 I HA 0.044 4.216 4.170 0.003 0.000 0.295 120 I C 0.623 176.752 176.117 0.021 0.000 1.109 120 I CA -0.219 61.109 61.300 0.047 0.000 1.297 120 I CB -0.303 37.769 38.000 0.120 0.000 1.433 120 I HN 0.530 nan 8.210 nan 0.000 0.509 121 H N 6.812 126.000 119.070 0.196 0.000 2.652 121 H HA 0.401 4.959 4.556 0.003 0.000 0.349 121 H C -0.115 175.343 175.328 0.216 0.000 1.099 121 H CA 0.049 56.212 56.048 0.192 0.000 1.417 121 H CB 1.391 31.273 29.762 0.199 0.000 1.457 121 H HN 0.447 nan 8.280 nan 0.000 0.568 122 K N 2.267 122.814 120.400 0.245 0.000 2.532 122 K HA 0.339 4.661 4.320 0.003 0.000 0.265 122 K C -1.402 175.257 176.600 0.098 0.000 0.948 122 K CA -0.844 55.471 56.287 0.047 0.000 0.842 122 K CB 2.774 35.221 32.500 -0.090 0.000 1.392 122 K HN 0.558 nan 8.250 nan 0.000 0.436 123 Y N -1.334 118.935 120.300 -0.052 0.000 2.597 123 Y HA 0.366 4.918 4.550 0.003 0.000 0.340 123 Y C 0.359 176.210 175.900 -0.081 0.000 1.097 123 Y CA -0.925 57.153 58.100 -0.038 0.000 1.037 123 Y CB 1.279 39.734 38.460 -0.008 0.000 1.305 123 Y HN 0.747 nan 8.280 nan 0.000 0.463 124 E N 0.530 120.746 120.200 0.028 0.000 2.476 124 E HA 0.089 4.441 4.350 0.003 0.000 0.193 124 E C -0.031 176.602 176.600 0.055 0.000 0.966 124 E CA -0.383 56.108 56.400 0.151 0.000 1.114 124 E CB 0.114 29.927 29.700 0.188 0.000 1.151 124 E HN 0.630 nan 8.360 nan 0.000 0.487 125 Q N 1.404 121.215 119.800 0.019 0.000 2.297 125 Q HA 0.061 4.403 4.340 0.003 0.000 0.267 125 Q C 0.227 176.223 176.000 -0.006 0.000 1.006 125 Q CA 0.264 56.072 55.803 0.008 0.000 0.896 125 Q CB 1.241 29.980 28.738 0.002 0.000 1.186 125 Q HN 0.156 nan 8.270 nan 0.000 0.392 126 T N 3.132 117.687 114.554 0.002 0.000 2.732 126 T HA -0.158 4.194 4.350 0.003 0.000 0.261 126 T C 1.253 175.949 174.700 -0.007 0.000 1.040 126 T CA 1.581 63.678 62.100 -0.004 0.000 1.145 126 T CB 0.052 68.921 68.868 0.003 0.000 0.866 126 T HN 0.758 nan 8.240 nan 0.000 0.427 127 E N 0.562 120.760 120.200 -0.002 0.000 2.112 127 E HA -0.055 4.297 4.350 0.003 0.000 0.190 127 E C 1.021 177.626 176.600 0.009 0.000 0.979 127 E CA 0.154 56.557 56.400 0.004 0.000 0.814 127 E CB -0.044 29.658 29.700 0.005 0.000 0.762 127 E HN 0.332 nan 8.360 nan 0.000 0.460 135 Y N -0.273 119.890 120.300 -0.228 0.000 2.598 135 Y HA 0.753 5.305 4.550 0.003 0.000 0.340 135 Y C 1.406 177.440 175.900 0.223 0.000 1.038 135 Y CA -1.022 57.081 58.100 0.004 0.000 1.100 135 Y CB 1.258 39.757 38.460 0.064 0.000 1.281 135 Y HN 0.427 nan 8.280 nan 0.000 0.488 136 G N -0.270 108.808 108.800 0.462 0.000 2.594 136 G HA2 -0.029 3.933 3.960 0.003 0.000 0.243 136 G HA3 -0.029 3.933 3.960 0.003 0.000 0.243 136 G C 0.135 175.286 174.900 0.419 0.000 1.229 136 G CA -0.047 45.302 45.100 0.414 0.000 0.843 136 G HN 0.782 nan 8.290 nan 0.000 0.578 137 Y N 0.536 120.983 120.300 0.245 0.000 2.081 137 Y HA -0.233 4.319 4.550 0.003 0.000 0.280 137 Y C 2.788 178.865 175.900 0.295 0.000 1.163 137 Y CA 1.937 60.188 58.100 0.252 0.000 1.135 137 Y CB -0.565 38.001 38.460 0.176 0.000 0.970 137 Y HN 0.453 nan 8.280 nan 0.000 0.498 138 C N -0.901 118.554 119.300 0.258 0.000 2.457 138 C HA -0.074 4.387 4.460 0.003 0.000 0.278 138 C C 2.962 178.064 174.990 0.187 0.000 1.309 138 C CA 1.412 60.537 59.018 0.179 0.000 1.735 138 C CB -1.451 26.467 27.740 0.297 0.000 1.992 138 C HN 0.665 nan 8.230 nan 0.000 0.493 139 S N 0.551 116.401 115.700 0.250 0.000 2.365 139 S HA -0.124 4.347 4.470 0.003 0.000 0.225 139 S C 1.978 176.615 174.600 0.060 0.000 1.039 139 S CA 1.725 60.051 58.200 0.210 0.000 1.033 139 S CB -0.856 62.547 63.200 0.339 0.000 0.887 139 S HN 0.822 nan 8.310 nan 0.000 0.447 140 G N 0.573 109.430 108.800 0.095 0.000 2.446 140 G HA2 -0.229 3.732 3.960 0.003 0.000 0.217 140 G HA3 -0.229 3.732 3.960 0.003 0.000 0.217 140 G C 1.248 176.091 174.900 -0.095 0.000 1.168 140 G CA 0.815 45.873 45.100 -0.069 0.000 0.771 140 G HN 0.479 nan 8.290 nan 0.000 0.551 141 F N 1.453 121.265 119.950 -0.230 0.000 2.102 141 F HA -0.060 4.468 4.527 0.002 0.000 0.298 141 F C 2.494 178.090 175.800 -0.339 0.000 1.105 141 F CA 0.982 58.708 58.000 -0.456 0.000 1.239 141 F CB -0.020 38.573 39.000 -0.677 0.000 0.991 141 F HN 0.012 nan 8.300 nan 0.000 0.474 142 I N 0.218 120.664 120.570 -0.205 0.000 2.226 142 I HA -0.254 3.918 4.170 0.003 0.000 0.245 142 I C 2.431 178.331 176.117 -0.361 0.000 1.100 142 I CA 1.211 62.339 61.300 -0.287 0.000 1.374 142 I CB -1.453 36.456 38.000 -0.151 0.000 1.057 142 I HN 0.158 nan 8.210 nan 0.000 0.413 143 K N 1.652 121.870 120.400 -0.304 0.000 2.009 143 K HA -0.179 4.143 4.320 0.003 0.000 0.210 143 K C 1.528 177.887 176.600 -0.402 0.000 1.049 143 K CA 1.765 57.842 56.287 -0.351 0.000 0.929 143 K CB -0.333 31.905 32.500 -0.436 0.000 0.714 143 K HN 0.457 nan 8.250 nan 0.000 0.440 144 N N 0.369 118.835 118.700 -0.391 0.000 2.461 144 N HA -0.056 4.686 4.740 0.003 0.000 0.188 144 N C -0.047 175.223 175.510 -0.401 0.000 1.134 144 N CA -0.423 52.422 53.050 -0.342 0.000 0.878 144 N CB 0.141 38.473 38.487 -0.258 0.000 0.972 144 N HN -0.018 nan 8.380 nan 0.000 0.456 145 L N 2.045 122.961 121.223 -0.513 0.000 2.499 145 L HA 0.062 4.403 4.340 0.003 0.000 0.273 145 L C 0.071 176.716 176.870 -0.375 0.000 1.195 145 L CA 0.583 55.103 54.840 -0.534 0.000 0.882 145 L CB 0.244 41.953 42.059 -0.583 0.000 1.133 145 L HN -0.041 nan 8.230 nan 0.000 0.483 146 K N 3.961 124.179 120.400 -0.303 0.000 2.168 146 K HA 0.398 4.720 4.320 0.003 0.000 0.239 146 K C -0.608 175.879 176.600 -0.189 0.000 0.999 146 K CA -1.173 54.983 56.287 -0.219 0.000 0.900 146 K CB 1.561 33.961 32.500 -0.167 0.000 1.111 146 K HN 0.444 nan 8.250 nan 0.000 0.452 147 I N 2.228 122.710 120.570 -0.147 0.000 2.588 147 I HA -0.077 4.094 4.170 0.003 0.000 0.283 147 I C 0.340 176.396 176.117 -0.102 0.000 1.119 147 I CA 0.898 62.127 61.300 -0.118 0.000 1.419 147 I CB -0.155 37.789 38.000 -0.093 0.000 1.394 147 I HN 0.744 nan 8.210 nan 0.000 0.562 148 N N 3.167 121.809 118.700 -0.097 0.000 2.776 148 N HA -0.202 4.539 4.740 0.003 0.000 0.249 148 N C -0.963 174.493 175.510 -0.091 0.000 1.111 148 N CA 0.896 53.895 53.050 -0.085 0.000 0.711 148 N CB -0.925 37.523 38.487 -0.066 0.000 1.065 148 N HN 0.658 nan 8.380 nan 0.000 0.556 149 D N -0.136 120.195 120.400 -0.116 0.000 2.437 149 D HA 0.317 4.959 4.640 0.003 0.000 0.259 149 D C -0.404 175.828 176.300 -0.114 0.000 1.118 149 D CA -0.058 53.873 54.000 -0.115 0.000 1.017 149 D CB 0.522 41.223 40.800 -0.165 0.000 1.120 149 D HN 0.094 nan 8.370 nan 0.000 0.541 150 D N 0.494 120.845 120.400 -0.082 0.000 2.280 150 D HA 0.311 4.953 4.640 0.003 0.000 0.236 150 D C -0.207 176.063 176.300 -0.050 0.000 1.082 150 D CA -0.341 53.586 54.000 -0.122 0.000 0.834 150 D CB 1.210 41.932 40.800 -0.130 0.000 1.100 150 D HN 0.165 nan 8.370 nan 0.000 0.486 151 I N -0.368 120.127 120.570 -0.126 0.000 2.607 151 I HA 0.415 4.587 4.170 0.003 0.000 0.305 151 I C -0.804 175.170 176.117 -0.237 0.000 0.995 151 I CA -1.014 60.273 61.300 -0.021 0.000 1.148 151 I CB 0.605 38.592 38.000 -0.021 0.000 1.323 151 I HN 0.118 nan 8.210 nan 0.000 0.461 152 Y N 4.144 124.387 120.300 -0.095 0.000 2.334 152 Y HA 0.670 5.221 4.550 0.002 0.000 0.336 152 Y C -0.390 175.383 175.900 -0.211 0.000 0.960 152 Y CA -0.444 57.533 58.100 -0.203 0.000 1.164 152 Y CB 1.544 39.779 38.460 -0.375 0.000 1.155 152 Y HN 0.406 nan 8.280 nan 0.000 0.478 153 L N 3.368 124.527 121.223 -0.107 0.000 2.344 153 L HA 0.702 5.044 4.340 0.003 0.000 0.272 153 L C -0.099 176.806 176.870 0.058 0.000 1.035 153 L CA -0.733 54.043 54.840 -0.107 0.000 0.807 153 L CB 1.910 43.753 42.059 -0.360 0.000 1.237 153 L HN 0.635 nan 8.230 nan 0.000 0.442 154 T N -0.921 113.743 114.554 0.183 0.000 2.881 154 T HA 0.854 5.206 4.350 0.003 0.000 0.290 154 T C -0.174 174.776 174.700 0.417 0.000 1.000 154 T CA -0.143 62.130 62.100 0.288 0.000 0.978 154 T CB 2.051 71.041 68.868 0.204 0.000 0.997 154 T HN 1.069 nan 8.240 nan 0.000 0.443 155 G N 1.211 110.174 108.800 0.272 0.000 2.250 155 G HA2 0.506 4.468 3.960 0.003 0.000 0.252 155 G HA3 0.506 4.468 3.960 0.003 0.000 0.252 155 G C -0.460 174.304 174.900 -0.226 0.000 1.325 155 G CA -0.141 44.904 45.100 -0.092 0.000 1.091 155 G HN 1.406 nan 8.290 nan 0.000 0.476 156 A N -0.526 122.141 122.820 -0.256 0.000 2.257 156 A HA 0.854 5.176 4.320 0.003 0.000 0.289 156 A C 0.044 177.334 177.584 -0.489 0.000 1.095 156 A CA -0.116 51.864 52.037 -0.095 0.000 0.836 156 A CB 0.429 19.612 19.000 0.304 0.000 1.111 156 A HN 0.971 nan 8.150 nan 0.000 0.497 157 H N -1.026 117.951 119.070 -0.154 0.000 2.894 157 H HA 0.673 5.230 4.556 0.003 0.000 0.368 157 H C 0.166 175.126 175.328 -0.613 0.000 1.181 157 H CA 0.073 55.913 56.048 -0.347 0.000 1.146 157 H CB 1.881 31.513 29.762 -0.216 0.000 1.839 157 H HN 1.509 nan 8.280 nan 0.000 0.557 158 G N -0.116 108.342 108.800 -0.570 0.000 2.428 158 G HA2 -0.114 3.848 3.960 0.003 0.000 0.681 158 G HA3 -0.114 3.848 3.960 0.003 0.000 0.681 158 G C -1.498 173.045 174.900 -0.595 0.000 1.340 158 G CA -0.780 44.029 45.100 -0.484 0.000 0.915 158 G HN 0.627 nan 8.290 nan 0.000 0.645 159 Y N -0.550 119.869 120.300 0.198 0.000 2.675 159 Y HA 0.358 4.909 4.550 0.003 0.000 0.248 159 Y C 1.109 177.277 175.900 0.447 0.000 1.161 159 Y CA -0.608 57.667 58.100 0.291 0.000 1.203 159 Y CB 0.873 39.470 38.460 0.227 0.000 1.262 159 Y HN 0.425 nan 8.280 nan 0.000 0.544 160 F N 2.967 123.140 119.950 0.371 0.000 2.662 160 F HA 0.192 4.721 4.527 0.003 0.000 0.365 160 F C 0.067 176.175 175.800 0.513 0.000 1.222 160 F CA -0.370 57.883 58.000 0.421 0.000 1.315 160 F CB -0.717 38.460 39.000 0.296 0.000 1.711 160 F HN 0.085 nan 8.300 nan 0.000 0.651 161 N N 1.948 120.882 118.700 0.391 0.000 2.432 161 N HA 0.444 5.185 4.740 0.003 0.000 0.292 161 N C -0.493 175.026 175.510 0.015 0.000 1.193 161 N CA -0.593 52.643 53.050 0.310 0.000 0.878 161 N CB 1.862 40.538 38.487 0.314 0.000 1.252 161 N HN 0.182 nan 8.380 nan 0.000 0.520 162 L N 1.288 122.439 121.223 -0.121 0.000 2.439 162 L HA 0.400 4.742 4.340 0.003 0.000 0.261 162 L C -1.811 175.032 176.870 -0.044 0.000 1.153 162 L CA -1.500 53.161 54.840 -0.299 0.000 0.808 162 L CB 0.236 42.005 42.059 -0.485 0.000 1.126 162 L HN 0.248 nan 8.230 nan 0.000 0.460 163 P HA 0.098 nan 4.420 nan 0.000 0.272 163 P C -0.130 177.200 177.300 0.049 0.000 1.223 163 P CA -0.421 62.732 63.100 0.088 0.000 0.784 163 P CB 0.409 32.194 31.700 0.142 0.000 0.923 164 N N 1.171 119.899 118.700 0.048 0.000 2.149 164 N HA -0.145 4.597 4.740 0.003 0.000 0.188 164 N C 0.022 175.547 175.510 0.025 0.000 1.019 164 N CA 1.393 54.461 53.050 0.030 0.000 0.857 164 N CB -0.886 37.616 38.487 0.026 0.000 0.997 164 N HN 0.406 nan 8.380 nan 0.000 0.426 165 D N 1.088 121.509 120.400 0.035 0.000 2.885 165 D HA 0.241 4.883 4.640 0.003 0.000 0.234 165 D C 1.052 177.381 176.300 0.049 0.000 1.129 165 D CA -0.011 54.009 54.000 0.033 0.000 0.991 165 D CB 0.072 40.889 40.800 0.028 0.000 1.137 165 D HN 0.293 nan 8.370 nan 0.000 0.459 166 A N 0.412 123.250 122.820 0.030 0.000 1.851 166 A HA -0.168 4.153 4.320 0.003 0.000 0.216 166 A C 1.799 179.403 177.584 0.033 0.000 1.195 166 A CA 1.131 53.178 52.037 0.015 0.000 0.622 166 A CB -0.104 18.860 19.000 -0.061 0.000 0.831 166 A HN 0.340 nan 8.150 nan 0.000 0.444 167 I N -1.105 119.485 120.570 0.032 0.000 4.018 167 I HA 0.080 4.252 4.170 0.003 0.000 0.337 167 I C 1.981 178.148 176.117 0.085 0.000 1.327 167 I CA 0.272 61.630 61.300 0.096 0.000 1.100 167 I CB 0.297 38.324 38.000 0.044 0.000 1.025 167 I HN 0.190 nan 8.210 nan 0.000 0.396 168 Q N 0.811 120.641 119.800 0.050 0.000 1.984 168 Q HA 0.015 4.357 4.340 0.003 0.000 0.196 168 Q C 1.906 177.918 176.000 0.020 0.000 0.975 168 Q CA 1.218 57.038 55.803 0.027 0.000 0.827 168 Q CB -0.107 28.641 28.738 0.017 0.000 0.894 168 Q HN 0.045 nan 8.270 nan 0.000 0.438 169 K N 0.823 121.235 120.400 0.021 0.000 2.504 169 K HA 0.041 4.363 4.320 0.003 0.000 0.195 169 K C -0.380 176.214 176.600 -0.011 0.000 1.036 169 K CA 0.254 56.539 56.287 -0.004 0.000 0.984 169 K CB -0.356 32.138 32.500 -0.011 0.000 0.788 169 K HN 0.424 nan 8.250 nan 0.000 0.488 170 N N 1.290 120.024 118.700 0.056 0.000 2.727 170 N HA -0.147 4.594 4.740 0.003 0.000 0.249 170 N C -0.887 174.635 175.510 0.020 0.000 1.048 170 N CA 0.228 53.317 53.050 0.065 0.000 0.714 170 N CB -1.215 37.164 38.487 -0.180 0.000 0.959 170 N HN 0.091 nan 8.380 nan 0.000 0.544 171 T N 1.106 115.646 114.554 -0.023 0.000 2.928 171 T HA 0.055 4.406 4.350 0.003 0.000 0.305 171 T C 0.733 174.965 174.700 -0.780 0.000 1.035 171 T CA -0.199 61.688 62.100 -0.355 0.000 1.145 171 T CB 0.491 69.129 68.868 -0.383 0.000 0.963 171 T HN 0.175 nan 8.240 nan 0.000 0.545 172 N N 1.668 119.986 118.700 -0.637 0.000 2.482 172 N HA 0.440 5.182 4.740 0.003 0.000 0.260 172 N C -0.852 174.111 175.510 -0.912 0.000 1.236 172 N CA -0.013 52.700 53.050 -0.562 0.000 0.938 172 N CB 0.222 38.563 38.487 -0.243 0.000 1.128 172 N HN 0.490 nan 8.380 nan 0.000 0.448 173 F N 0.252 120.098 119.950 -0.173 0.000 2.574 173 F HA 0.443 4.972 4.527 0.003 0.000 0.313 173 F C -0.353 175.191 175.800 -0.427 0.000 1.130 173 F CA -0.941 56.817 58.000 -0.404 0.000 0.936 173 F CB 1.242 39.669 39.000 -0.956 0.000 1.219 173 F HN 0.112 nan 8.300 nan 0.000 0.445 174 I N 3.498 124.068 120.570 0.000 0.000 2.331 174 I HA 0.311 4.482 4.170 0.003 0.000 0.292 174 I C -0.895 175.284 176.117 0.103 0.000 0.998 174 I CA -0.133 61.233 61.300 0.110 0.000 1.267 174 I CB 0.673 38.860 38.000 0.312 0.000 1.386 174 I HN 0.419 nan 8.210 nan 0.000 0.476 175 F N 7.038 127.056 119.950 0.114 0.000 2.427 175 F HA 0.548 5.077 4.527 0.003 0.000 0.348 175 F C -0.080 175.689 175.800 -0.052 0.000 1.125 175 F CA -0.829 56.990 58.000 -0.301 0.000 0.989 175 F CB 1.059 39.570 39.000 -0.816 0.000 1.165 175 F HN 0.135 nan 8.300 nan 0.000 0.442 176 I N 3.546 124.328 120.570 0.353 0.000 2.433 176 I HA 0.796 4.968 4.170 0.003 0.000 0.292 176 I C -0.448 176.025 176.117 0.594 0.000 1.001 176 I CA -0.699 60.869 61.300 0.448 0.000 1.119 176 I CB 1.884 40.105 38.000 0.368 0.000 1.289 176 I HN 0.619 nan 8.210 nan 0.000 0.438 177 A N 3.448 126.599 122.820 0.551 0.000 2.589 177 A HA 0.771 5.092 4.320 0.003 0.000 0.296 177 A C -0.603 177.292 177.584 0.519 0.000 1.062 177 A CA -0.572 51.805 52.037 0.567 0.000 0.686 177 A CB 1.980 21.382 19.000 0.671 0.000 1.282 177 A HN 0.689 nan 8.150 nan 0.000 0.404 178 T N -0.382 114.374 114.554 0.337 0.000 2.861 178 T HA 0.736 5.087 4.350 0.003 0.000 0.287 178 T C 0.840 175.682 174.700 0.237 0.000 1.003 178 T CA 0.830 63.062 62.100 0.220 0.000 0.977 178 T CB 1.088 69.990 68.868 0.056 0.000 0.996 178 T HN 2.741 nan 8.240 nan 0.000 0.448 179 G N 3.313 112.255 108.800 0.236 0.000 2.591 179 G HA2 -0.381 3.581 3.960 0.003 0.000 0.298 179 G HA3 -0.381 3.581 3.960 0.003 0.000 0.298 179 G C 1.143 176.255 174.900 0.355 0.000 1.195 179 G CA 1.367 46.609 45.100 0.237 0.000 0.989 179 G HN 2.042 nan 8.290 nan 0.000 0.551 180 T N -0.187 114.517 114.554 0.251 0.000 3.163 180 T HA 0.289 4.641 4.350 0.003 0.000 0.260 180 T C 2.423 177.260 174.700 0.228 0.000 1.156 180 T CA 1.407 63.657 62.100 0.250 0.000 1.072 180 T CB -0.436 68.593 68.868 0.269 0.000 0.937 180 T HN 1.835 nan 8.240 nan 0.000 0.528 181 G N 1.757 110.692 108.800 0.226 0.000 2.507 181 G HA2 -0.232 3.729 3.960 0.003 0.000 0.221 181 G HA3 -0.232 3.729 3.960 0.003 0.000 0.221 181 G C 1.279 176.203 174.900 0.040 0.000 1.119 181 G CA 0.915 46.103 45.100 0.145 0.000 0.751 181 G HN 0.541 nan 8.290 nan 0.000 0.574 182 I N 0.975 121.605 120.570 0.100 0.000 2.208 182 I HA -0.157 4.015 4.170 0.003 0.000 0.245 182 I C 2.896 178.921 176.117 -0.154 0.000 1.097 182 I CA 1.542 62.815 61.300 -0.045 0.000 1.363 182 I CB -0.425 37.470 38.000 -0.176 0.000 1.051 182 I HN 0.137 nan 8.210 nan 0.000 0.413 183 S N 1.146 116.801 115.700 -0.076 0.000 2.393 183 S HA -0.193 4.278 4.470 0.003 0.000 0.235 183 S C -0.420 173.963 174.600 -0.361 0.000 1.061 183 S CA 2.440 60.560 58.200 -0.133 0.000 1.129 183 S CB -1.573 61.610 63.200 -0.029 0.000 1.011 183 S HN 0.439 nan 8.310 nan 0.000 0.436 184 P HA -0.108 nan 4.420 nan 0.000 0.218 184 P C 0.704 177.298 177.300 -1.176 0.000 1.148 184 P CA 1.301 63.953 63.100 -0.746 0.000 0.822 184 P CB -0.218 31.170 31.700 -0.519 0.000 0.784 185 Y N -0.417 119.447 120.300 -0.728 0.000 2.263 185 Y HA -0.066 4.486 4.550 0.003 0.000 0.292 185 Y C 2.606 178.180 175.900 -0.543 0.000 1.130 185 Y CA -0.055 57.555 58.100 -0.816 0.000 1.179 185 Y CB -1.416 36.635 38.460 -0.681 0.000 0.998 185 Y HN -0.149 nan 8.280 nan 0.000 0.532 186 I N 0.018 120.406 120.570 -0.303 0.000 2.179 186 I HA -0.275 3.896 4.170 0.003 0.000 0.242 186 I C 2.332 178.275 176.117 -0.291 0.000 1.088 186 I CA 1.869 62.994 61.300 -0.292 0.000 1.357 186 I CB -1.550 36.196 38.000 -0.423 0.000 1.051 186 I HN 0.224 nan 8.210 nan 0.000 0.409 187 S N 0.441 115.932 115.700 -0.348 0.000 2.419 187 S HA -0.125 4.346 4.470 0.003 0.000 0.233 187 S C 2.115 176.646 174.600 -0.114 0.000 1.016 187 S CA 0.936 58.996 58.200 -0.233 0.000 0.974 187 S CB -1.025 62.033 63.200 -0.236 0.000 0.786 187 S HN 0.395 nan 8.310 nan 0.000 0.492 188 F N 1.800 121.600 119.950 -0.249 0.000 2.113 188 F HA -0.003 4.525 4.527 0.002 0.000 0.297 188 F C 2.314 177.958 175.800 -0.261 0.000 1.103 188 F CA 0.707 58.526 58.000 -0.302 0.000 1.248 188 F CB -0.366 38.346 39.000 -0.480 0.000 0.999 188 F HN 0.151 nan 8.300 nan 0.000 0.475 189 L N 0.071 121.239 121.223 -0.091 0.000 2.083 189 L HA -0.214 4.127 4.340 0.003 0.000 0.209 189 L C 2.051 178.920 176.870 -0.000 0.000 1.083 189 L CA 1.417 56.115 54.840 -0.236 0.000 0.752 189 L CB -0.738 40.780 42.059 -0.901 0.000 0.899 189 L HN 0.088 nan 8.230 nan 0.000 0.433 190 K N 0.091 120.535 120.400 0.073 0.000 2.442 190 K HA -0.176 4.146 4.320 0.003 0.000 0.198 190 K C 2.044 178.762 176.600 0.197 0.000 1.042 190 K CA 0.912 57.349 56.287 0.251 0.000 0.958 190 K CB 0.048 32.606 32.500 0.098 0.000 0.766 190 K HN 0.254 nan 8.250 nan 0.000 0.474 191 K N 0.820 121.273 120.400 0.089 0.000 2.240 191 K HA 0.081 4.402 4.320 0.003 0.000 0.202 191 K C 1.871 178.444 176.600 -0.044 0.000 1.053 191 K CA 0.141 56.448 56.287 0.034 0.000 0.973 191 K CB 0.230 32.730 32.500 -0.001 0.000 0.924 191 K HN -0.043 nan 8.250 nan 0.000 0.477 192 L N 0.561 121.689 121.223 -0.157 0.000 2.042 192 L HA -0.063 4.279 4.340 0.003 0.000 0.210 192 L C 0.312 176.852 176.870 -0.551 0.000 1.076 192 L CA 0.990 55.550 54.840 -0.466 0.000 0.749 192 L CB -0.195 41.459 42.059 -0.675 0.000 0.893 192 L HN 0.041 nan 8.230 nan 0.000 0.432 193 F N -0.584 119.338 119.950 -0.046 0.000 2.444 193 F HA 0.460 4.989 4.527 0.003 0.000 0.342 193 F C 0.553 176.490 175.800 0.228 0.000 1.121 193 F CA -1.030 57.010 58.000 0.067 0.000 0.997 193 F CB 1.071 40.132 39.000 0.103 0.000 1.130 193 F HN -0.259 nan 8.300 nan 0.000 0.454 194 A N 4.091 127.104 122.820 0.321 0.000 2.981 194 A HA 0.045 4.366 4.320 0.003 0.000 0.280 194 A C -0.602 177.170 177.584 0.313 0.000 1.797 194 A CA -0.176 52.011 52.037 0.250 0.000 1.456 194 A CB -1.479 17.611 19.000 0.151 0.000 1.057 194 A HN 0.744 nan 8.150 nan 0.000 0.602 195 Y N 2.499 122.968 120.300 0.281 0.000 2.730 195 Y HA 0.039 4.591 4.550 0.003 0.000 0.357 195 Y C 0.309 176.261 175.900 0.087 0.000 1.167 195 Y CA 0.000 58.236 58.100 0.227 0.000 1.579 195 Y CB 0.096 38.741 38.460 0.309 0.000 1.262 195 Y HN 0.603 nan 8.280 nan 0.000 0.510 196 D N 6.008 126.356 120.400 -0.086 0.000 2.295 196 D HA 0.026 4.667 4.640 0.003 0.000 0.248 196 D C 0.598 176.719 176.300 -0.298 0.000 1.154 196 D CA -0.124 53.811 54.000 -0.109 0.000 0.857 196 D CB 1.299 42.031 40.800 -0.113 0.000 1.117 196 D HN 0.639 nan 8.370 nan 0.000 0.468 197 K N 2.891 123.225 120.400 -0.109 0.000 2.515 197 K HA -0.048 4.274 4.320 0.003 0.000 0.196 197 K C 0.362 176.864 176.600 -0.163 0.000 1.038 197 K CA 0.511 56.735 56.287 -0.104 0.000 0.967 197 K CB 0.385 32.938 32.500 0.089 0.000 0.780 197 K HN 0.344 nan 8.250 nan 0.000 0.483 198 N N -0.533 118.062 118.700 -0.175 0.000 2.211 198 N HA 0.025 4.767 4.740 0.003 0.000 0.216 198 N C 0.016 175.377 175.510 -0.249 0.000 1.240 198 N CA 0.080 53.043 53.050 -0.144 0.000 0.895 198 N CB 0.605 39.052 38.487 -0.067 0.000 1.102 198 N HN 0.038 nan 8.380 nan 0.000 0.498 199 N N 1.411 119.893 118.700 -0.364 0.000 2.467 199 N HA 0.110 4.851 4.740 0.003 0.000 0.278 199 N C 0.952 176.050 175.510 -0.688 0.000 1.306 199 N CA 0.006 52.675 53.050 -0.634 0.000 0.905 199 N CB 0.756 39.017 38.487 -0.377 0.000 1.236 199 N HN 0.101 nan 8.380 nan 0.000 0.509 200 L N -0.872 120.004 121.223 -0.578 0.000 2.201 200 L HA -0.062 4.280 4.340 0.003 0.000 0.212 200 L C 2.008 178.767 176.870 -0.185 0.000 1.105 200 L CA 1.288 55.890 54.840 -0.397 0.000 0.775 200 L CB -1.912 39.804 42.059 -0.570 0.000 0.913 200 L HN 0.197 nan 8.230 nan 0.000 0.440 201 Y N -0.614 119.667 120.300 -0.031 0.000 2.333 201 Y HA 0.049 4.601 4.550 0.003 0.000 0.290 201 Y C 0.815 176.716 175.900 0.001 0.000 1.144 201 Y CA -0.183 57.913 58.100 -0.006 0.000 1.228 201 Y CB -1.254 37.196 38.460 -0.017 0.000 0.985 201 Y HN 0.154 nan 8.280 nan 0.000 0.542 202 N N 2.242 120.884 118.700 -0.097 0.000 2.408 202 N HA 0.134 4.875 4.740 0.003 0.000 0.257 202 N C 0.509 176.026 175.510 0.013 0.000 1.064 202 N CA -0.083 52.973 53.050 0.009 0.000 0.952 202 N CB 1.040 39.489 38.487 -0.065 0.000 1.093 202 N HN 0.401 nan 8.380 nan 0.000 0.490 203 R N 1.665 122.205 120.500 0.067 0.000 2.070 203 R HA -0.104 4.237 4.340 0.003 0.000 0.233 203 R C 0.287 176.702 176.300 0.192 0.000 1.137 203 R CA 0.612 56.781 56.100 0.114 0.000 0.945 203 R CB -0.226 30.142 30.300 0.113 0.000 0.845 203 R HN 0.572 nan 8.270 nan 0.000 0.430 204 N N 0.542 119.332 118.700 0.151 0.000 2.727 204 N HA -0.172 4.569 4.740 0.003 0.000 0.249 204 N C -1.573 174.058 175.510 0.201 0.000 1.048 204 N CA 0.876 54.013 53.050 0.145 0.000 0.714 204 N CB -0.939 37.608 38.487 0.099 0.000 0.959 204 N HN 0.177 nan 8.380 nan 0.000 0.544 205 S N -0.195 115.658 115.700 0.255 0.000 2.498 205 S HA 0.561 5.033 4.470 0.003 0.000 0.317 205 S C 0.868 175.562 174.600 0.158 0.000 1.090 205 S CA -0.664 57.691 58.200 0.259 0.000 1.089 205 S CB 0.781 64.258 63.200 0.461 0.000 0.997 205 S HN 0.347 nan 8.310 nan 0.000 0.470 206 N N 2.524 121.278 118.700 0.090 0.000 2.436 206 N HA 0.078 4.819 4.740 0.003 0.000 0.178 206 N C -0.055 175.466 175.510 0.018 0.000 1.026 206 N CA 0.375 53.456 53.050 0.052 0.000 0.880 206 N CB -0.408 38.104 38.487 0.043 0.000 1.061 206 N HN 0.761 nan 8.380 nan 0.000 0.434 207 Y N 2.286 122.493 120.300 -0.155 0.000 2.497 207 Y HA 0.125 4.677 4.550 0.003 0.000 0.334 207 Y C 0.166 175.946 175.900 -0.200 0.000 1.199 207 Y CA 0.014 57.979 58.100 -0.225 0.000 1.425 207 Y CB 0.584 38.812 38.460 -0.387 0.000 1.291 207 Y HN -0.028 nan 8.280 nan 0.000 0.562 208 T N 3.513 117.565 114.554 -0.837 0.000 3.418 208 T HA 0.591 4.943 4.350 0.003 0.000 0.315 208 T C 0.017 174.383 174.700 -0.557 0.000 1.447 208 T CA -0.172 61.653 62.100 -0.458 0.000 1.641 208 T CB -0.271 68.478 68.868 -0.199 0.000 0.904 208 T HN 1.520 nan 8.240 nan 0.000 0.640 209 G N 1.422 109.895 108.800 -0.546 0.000 2.828 209 G HA2 -0.083 3.878 3.960 0.003 0.000 0.463 209 G HA3 -0.083 3.878 3.960 0.003 0.000 0.463 209 G C -1.038 173.720 174.900 -0.236 0.000 1.394 209 G CA -0.644 44.360 45.100 -0.161 0.000 0.862 209 G HN 1.077 nan 8.290 nan 0.000 0.540 210 Y N -0.260 119.930 120.300 -0.182 0.000 2.341 210 Y HA 0.745 5.297 4.550 0.003 0.000 0.338 210 Y C 0.323 176.189 175.900 -0.057 0.000 0.965 210 Y CA -1.179 56.842 58.100 -0.133 0.000 1.108 210 Y CB 1.117 39.396 38.460 -0.302 0.000 1.180 210 Y HN 0.601 nan 8.280 nan 0.000 0.458 211 I N 5.599 125.910 120.570 -0.431 0.000 2.433 211 I HA 0.398 4.569 4.170 0.003 0.000 0.292 211 I C -0.754 175.130 176.117 -0.388 0.000 1.001 211 I CA -0.592 60.547 61.300 -0.269 0.000 1.119 211 I CB 2.135 40.096 38.000 -0.065 0.000 1.289 211 I HN 0.585 nan 8.210 nan 0.000 0.438 212 T N 6.635 121.080 114.554 -0.182 0.000 2.812 212 T HA 0.634 4.986 4.350 0.003 0.000 0.282 212 T C -0.297 174.395 174.700 -0.014 0.000 0.990 212 T CA -0.420 61.640 62.100 -0.067 0.000 0.960 212 T CB 1.430 70.406 68.868 0.180 0.000 0.948 212 T HN 0.258 nan 8.240 nan 0.000 0.438 213 I N 3.073 123.602 120.570 -0.068 0.000 2.465 213 I HA 0.423 4.595 4.170 0.003 0.000 0.291 213 I C -1.241 174.841 176.117 -0.058 0.000 1.014 213 I CA -1.069 60.251 61.300 0.034 0.000 1.093 213 I CB 1.622 39.650 38.000 0.048 0.000 1.267 213 I HN 0.603 nan 8.210 nan 0.000 0.431 214 Y N 5.851 126.272 120.300 0.201 0.000 2.341 214 Y HA 0.464 5.015 4.550 0.003 0.000 0.338 214 Y C -0.757 175.297 175.900 0.258 0.000 0.965 214 Y CA -0.750 57.439 58.100 0.148 0.000 1.108 214 Y CB 1.446 39.943 38.460 0.062 0.000 1.180 214 Y HN 0.374 nan 8.280 nan 0.000 0.458 215 Y N 2.316 122.729 120.300 0.188 0.000 2.317 215 Y HA 0.662 5.214 4.550 0.003 0.000 0.325 215 Y C -0.460 175.583 175.900 0.238 0.000 1.066 215 Y CA -1.626 56.618 58.100 0.240 0.000 1.203 215 Y CB 1.411 40.043 38.460 0.288 0.000 1.127 215 Y HN 0.690 nan 8.280 nan 0.000 0.451 216 G N 4.757 113.573 108.800 0.025 0.000 2.335 216 G HA2 0.594 4.556 3.960 0.003 0.000 0.316 216 G HA3 0.594 4.556 3.960 0.003 0.000 0.316 216 G C -1.134 173.661 174.900 -0.175 0.000 1.129 216 G CA -0.266 44.797 45.100 -0.062 0.000 0.899 216 G HN 0.940 nan 8.290 nan 0.000 0.448 217 V N 0.515 120.379 119.914 -0.084 0.000 3.182 217 V HA 0.507 4.629 4.120 0.003 0.000 0.308 217 V C 0.856 177.081 176.094 0.218 0.000 1.240 217 V CA -1.079 61.229 62.300 0.013 0.000 1.063 217 V CB 0.999 32.768 31.823 -0.090 0.000 1.076 217 V HN 0.627 nan 8.190 nan 0.000 0.446 218 Y N 2.138 122.492 120.300 0.090 0.000 2.089 218 Y HA 0.027 4.579 4.550 0.003 0.000 0.282 218 Y C 1.167 177.123 175.900 0.094 0.000 1.139 218 Y CA 2.566 60.736 58.100 0.117 0.000 1.123 218 Y CB 0.173 38.664 38.460 0.051 0.000 0.980 218 Y HN 1.035 nan 8.280 nan 0.000 0.493 219 N N -1.896 116.850 118.700 0.076 0.000 3.278 219 N HA 0.065 4.807 4.740 0.003 0.000 0.307 219 N C 0.574 175.668 175.510 -0.694 0.000 1.551 219 N CA -0.216 52.535 53.050 -0.498 0.000 0.794 219 N CB 0.203 38.479 38.487 -0.351 0.000 1.770 219 N HN 0.120 nan 8.380 nan 0.000 0.612 220 E N -0.390 119.160 120.200 -1.083 0.000 2.077 220 E HA -0.151 4.200 4.350 0.003 0.000 0.193 220 E C -0.331 176.132 176.600 -0.229 0.000 0.989 220 E CA 1.315 57.368 56.400 -0.577 0.000 0.800 220 E CB -0.260 29.178 29.700 -0.436 0.000 0.746 220 E HN 0.496 nan 8.360 nan 0.000 0.452 221 D N -0.178 120.097 120.400 -0.209 0.000 2.332 221 D HA 0.026 4.668 4.640 0.003 0.000 0.244 221 D C 0.401 176.650 176.300 -0.084 0.000 1.136 221 D CA 0.265 54.193 54.000 -0.121 0.000 0.884 221 D CB 0.233 40.961 40.800 -0.120 0.000 0.906 221 D HN -0.047 nan 8.370 nan 0.000 0.520 222 S N -0.550 115.113 115.700 -0.061 0.000 2.629 222 S HA 0.249 4.721 4.470 0.003 0.000 0.236 222 S C 0.799 175.432 174.600 0.056 0.000 1.010 222 S CA -0.448 57.747 58.200 -0.008 0.000 0.981 222 S CB 1.051 64.267 63.200 0.027 0.000 0.919 222 S HN 0.167 nan 8.310 nan 0.000 0.514 223 I N 2.826 123.443 120.570 0.077 0.000 2.471 223 I HA 0.129 4.301 4.170 0.003 0.000 0.286 223 I C -0.386 175.889 176.117 0.263 0.000 1.079 223 I CA 0.019 61.471 61.300 0.253 0.000 1.398 223 I CB 0.654 38.761 38.000 0.178 0.000 1.403 223 I HN 0.036 nan 8.210 nan 0.000 0.530 224 L N 7.855 129.324 121.223 0.410 0.000 2.292 224 L HA 0.245 4.587 4.340 0.003 0.000 0.284 224 L C -0.499 176.494 176.870 0.206 0.000 1.065 224 L CA -0.689 54.258 54.840 0.178 0.000 0.806 224 L CB 0.200 42.381 42.059 0.204 0.000 1.175 224 L HN 0.562 nan 8.230 nan 0.000 0.431 225 Y N 1.343 121.707 120.300 0.106 0.000 3.477 225 Y HA -0.234 4.317 4.550 0.003 0.000 0.216 225 Y C 0.928 176.897 175.900 0.116 0.000 1.296 225 Y CA 0.536 58.682 58.100 0.078 0.000 1.535 225 Y CB -1.689 36.805 38.460 0.056 0.000 1.482 225 Y HN 0.538 nan 8.280 nan 0.000 0.597 226 L N 0.284 121.632 121.223 0.208 0.000 2.083 226 L HA -0.176 4.166 4.340 0.003 0.000 0.209 226 L C 1.890 178.872 176.870 0.187 0.000 1.083 226 L CA 2.255 57.215 54.840 0.201 0.000 0.752 226 L CB -0.270 41.861 42.059 0.121 0.000 0.899 226 L HN 0.339 nan 8.230 nan 0.000 0.433 227 N N 0.013 118.801 118.700 0.146 0.000 2.094 227 N HA -0.213 4.529 4.740 0.003 0.000 0.191 227 N C 1.801 177.410 175.510 0.164 0.000 1.023 227 N CA 1.677 54.802 53.050 0.125 0.000 0.857 227 N CB -0.145 38.386 38.487 0.074 0.000 1.013 227 N HN 0.443 nan 8.380 nan 0.000 0.426 228 E N 0.335 120.652 120.200 0.195 0.000 2.033 228 E HA 0.070 4.422 4.350 0.003 0.000 0.189 228 E C 2.176 179.001 176.600 0.376 0.000 0.979 228 E CA 0.343 56.862 56.400 0.199 0.000 0.802 228 E CB -0.339 29.440 29.700 0.132 0.000 0.763 228 E HN 0.236 nan 8.360 nan 0.000 0.449 229 L N 0.818 122.259 121.223 0.363 0.000 2.012 229 L HA -0.237 4.105 4.340 0.003 0.000 0.210 229 L C 2.280 179.355 176.870 0.341 0.000 1.073 229 L CA 1.513 56.582 54.840 0.382 0.000 0.748 229 L CB -0.385 41.886 42.059 0.354 0.000 0.891 229 L HN 0.204 nan 8.230 nan 0.000 0.431 230 E N -1.147 119.222 120.200 0.282 0.000 2.153 230 E HA -0.260 4.091 4.350 0.003 0.000 0.194 230 E C 1.921 178.620 176.600 0.165 0.000 0.988 230 E CA 1.229 57.757 56.400 0.214 0.000 0.811 230 E CB -0.112 29.696 29.700 0.179 0.000 0.746 230 E HN 0.448 nan 8.360 nan 0.000 0.466 231 Y N 0.552 120.876 120.300 0.040 0.000 2.109 231 Y HA -0.247 4.305 4.550 0.003 0.000 0.285 231 Y C 1.839 177.662 175.900 -0.127 0.000 1.131 231 Y CA 1.672 59.719 58.100 -0.089 0.000 1.121 231 Y CB -0.592 37.773 38.460 -0.159 0.000 0.987 231 Y HN -0.069 nan 8.280 nan 0.000 0.495 232 F N 0.770 120.742 119.950 0.037 0.000 2.154 232 F HA -0.311 4.217 4.527 0.003 0.000 0.301 232 F C 2.781 178.484 175.800 -0.162 0.000 1.087 232 F CA 1.958 59.905 58.000 -0.088 0.000 1.274 232 F CB -0.626 38.398 39.000 0.039 0.000 1.009 232 F HN 0.206 nan 8.300 nan 0.000 0.485 233 Q N 0.705 120.558 119.800 0.087 0.000 2.046 233 Q HA -0.243 4.099 4.340 0.003 0.000 0.200 233 Q C 2.326 178.279 176.000 -0.077 0.000 0.975 233 Q CA 1.602 57.418 55.803 0.021 0.000 0.836 233 Q CB -0.104 28.672 28.738 0.064 0.000 0.896 233 Q HN 0.361 nan 8.270 nan 0.000 0.428 234 K N -0.517 119.797 120.400 -0.143 0.000 2.057 234 K HA -0.110 4.212 4.320 0.003 0.000 0.206 234 K C 2.020 178.426 176.600 -0.323 0.000 1.050 234 K CA 1.330 57.502 56.287 -0.191 0.000 0.935 234 K CB 0.104 32.497 32.500 -0.178 0.000 0.715 234 K HN 0.238 nan 8.250 nan 0.000 0.439 235 M N -0.334 118.907 119.600 -0.598 0.000 2.334 235 M HA -0.037 4.444 4.480 0.003 0.000 0.266 235 M C 0.140 175.927 176.300 -0.855 0.000 1.082 235 M CA 1.153 55.922 55.300 -0.887 0.000 1.141 235 M CB 0.248 31.945 32.600 -1.505 0.000 1.380 235 M HN 0.044 nan 8.290 nan 0.000 0.440 236 Y N -1.198 118.968 120.300 -0.223 0.000 2.470 236 Y HA 0.320 4.872 4.550 0.003 0.000 0.352 236 Y C -1.851 174.004 175.900 -0.075 0.000 0.967 236 Y CA -2.297 55.726 58.100 -0.128 0.000 1.121 236 Y CB -0.480 37.833 38.460 -0.245 0.000 1.149 236 Y HN 0.085 nan 8.280 nan 0.000 0.641 237 P HA -0.099 nan 4.420 nan 0.000 0.217 237 P C 0.890 178.212 177.300 0.037 0.000 1.150 237 P CA 1.463 64.568 63.100 0.009 0.000 0.832 237 P CB 0.453 32.147 31.700 -0.010 0.000 0.787 238 N N -0.721 118.024 118.700 0.074 0.000 2.449 238 N HA 0.020 4.761 4.740 0.003 0.000 0.191 238 N C 0.338 175.926 175.510 0.129 0.000 1.161 238 N CA 0.548 53.660 53.050 0.105 0.000 0.863 238 N CB -0.439 38.104 38.487 0.093 0.000 0.980 238 N HN 0.344 nan 8.380 nan 0.000 0.458 239 N N -0.584 118.162 118.700 0.077 0.000 2.118 239 N HA 0.268 5.010 4.740 0.003 0.000 0.226 239 N C -0.468 174.958 175.510 -0.141 0.000 1.305 239 N CA -0.097 52.970 53.050 0.027 0.000 0.890 239 N CB 1.820 40.440 38.487 0.223 0.000 1.118 239 N HN 0.041 nan 8.380 nan 0.000 0.511 240 I N 0.083 120.563 120.570 -0.150 0.000 2.686 240 I HA 0.370 4.542 4.170 0.003 0.000 0.295 240 I C -1.666 174.309 176.117 -0.237 0.000 1.114 240 I CA -0.748 60.442 61.300 -0.183 0.000 1.038 240 I CB 2.111 40.105 38.000 -0.010 0.000 1.238 240 I HN -0.025 nan 8.210 nan 0.000 0.420 241 N N 7.850 126.383 118.700 -0.278 0.000 2.558 241 N HA 0.410 5.152 4.740 0.003 0.000 0.285 241 N C -1.805 173.506 175.510 -0.331 0.000 1.112 241 N CA -0.356 52.517 53.050 -0.294 0.000 0.857 241 N CB 2.198 40.507 38.487 -0.296 0.000 1.376 241 N HN 0.546 nan 8.380 nan 0.000 0.526 242 I N 4.186 124.565 120.570 -0.318 0.000 2.411 242 I HA 0.363 4.534 4.170 0.003 0.000 0.284 242 I C -0.907 174.950 176.117 -0.433 0.000 1.012 242 I CA -0.559 60.544 61.300 -0.329 0.000 1.119 242 I CB 0.585 38.436 38.000 -0.247 0.000 1.261 242 I HN 0.501 nan 8.210 nan 0.000 0.448 243 H N 5.114 123.900 119.070 -0.472 0.000 2.481 243 H HA 0.407 4.965 4.556 0.003 0.000 0.333 243 H C -1.521 173.567 175.328 -0.400 0.000 1.066 243 H CA -0.981 54.835 56.048 -0.385 0.000 1.209 243 H CB 0.854 30.500 29.762 -0.193 0.000 1.445 243 H HN 0.460 nan 8.280 nan 0.000 0.488 244 Y N 1.381 121.676 120.300 -0.009 0.000 2.374 244 Y HA 0.357 4.908 4.550 0.003 0.000 0.322 244 Y C 0.183 175.851 175.900 -0.386 0.000 1.275 244 Y CA -1.033 56.930 58.100 -0.228 0.000 1.307 244 Y CB 1.601 39.771 38.460 -0.484 0.000 1.282 244 Y HN 0.357 nan 8.280 nan 0.000 0.509 245 V N 2.900 122.664 119.914 -0.249 0.000 2.439 245 V HA 0.214 4.335 4.120 0.003 0.000 0.277 245 V C -1.069 174.929 176.094 -0.161 0.000 1.008 245 V CA -1.013 61.129 62.300 -0.262 0.000 0.846 245 V CB 0.129 31.817 31.823 -0.224 0.000 1.031 245 V HN 0.593 nan 8.190 nan 0.000 0.441 246 F N 3.049 123.019 119.950 0.033 0.000 2.462 246 F HA 0.143 4.672 4.527 0.003 0.000 0.354 246 F C 1.923 177.712 175.800 -0.018 0.000 1.192 246 F CA -0.293 57.715 58.000 0.013 0.000 1.173 246 F CB 1.191 40.214 39.000 0.039 0.000 1.402 246 F HN 0.645 nan 8.300 nan 0.000 0.595 247 S N 2.291 118.082 115.700 0.151 0.000 2.493 247 S HA -0.261 4.210 4.470 0.003 0.000 0.243 247 S C 0.897 175.457 174.600 -0.067 0.000 0.991 247 S CA 0.203 58.440 58.200 0.061 0.000 0.957 247 S CB -0.821 62.518 63.200 0.231 0.000 0.756 247 S HN 0.609 nan 8.310 nan 0.000 0.521 256 S N 2.100 117.724 115.700 -0.126 0.000 2.573 256 S HA 0.280 4.752 4.470 0.003 0.000 0.297 256 S C -0.312 174.163 174.600 -0.209 0.000 1.280 256 S CA 0.187 58.217 58.200 -0.284 0.000 1.061 256 S CB -0.043 62.902 63.200 -0.426 0.000 0.812 256 S HN 0.537 nan 8.310 nan 0.000 0.500 257 F N 5.241 124.894 119.950 -0.494 0.000 2.809 257 F HA 0.451 4.979 4.527 0.003 0.000 0.369 257 F C -0.997 174.655 175.800 -0.246 0.000 1.225 257 F CA -1.283 56.551 58.000 -0.277 0.000 1.201 257 F CB -0.176 38.733 39.000 -0.152 0.000 1.527 257 F HN 0.580 nan 8.300 nan 0.000 0.565 258 Y N 2.081 122.289 120.300 -0.152 0.000 2.486 258 Y HA 0.266 4.817 4.550 0.003 0.000 0.356 258 Y C 1.422 177.131 175.900 -0.318 0.000 1.330 258 Y CA -0.264 57.713 58.100 -0.204 0.000 1.557 258 Y CB 0.194 38.608 38.460 -0.076 0.000 1.647 258 Y HN 0.137 nan 8.280 nan 0.000 0.585 259 V N 0.590 120.520 119.914 0.026 0.000 2.407 259 V HA -0.303 3.819 4.120 0.003 0.000 0.248 259 V C 1.503 177.542 176.094 -0.092 0.000 1.055 259 V CA 2.120 64.391 62.300 -0.049 0.000 1.049 259 V CB -0.403 31.448 31.823 0.047 0.000 0.662 259 V HN 0.863 nan 8.190 nan 0.000 0.455 260 Q N -0.004 119.773 119.800 -0.039 0.000 2.167 260 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 260 Q C 1.859 177.829 176.000 -0.050 0.000 0.970 260 Q CA 1.899 57.659 55.803 -0.072 0.000 0.855 260 Q CB -0.422 28.308 28.738 -0.012 0.000 0.911 260 Q HN 0.648 nan 8.270 nan 0.000 0.438 261 D N 0.801 121.209 120.400 0.012 0.000 2.178 261 D HA -0.133 4.509 4.640 0.003 0.000 0.202 261 D C 1.365 177.787 176.300 0.203 0.000 0.974 261 D CA 0.839 54.940 54.000 0.168 0.000 0.841 261 D CB 0.031 41.044 40.800 0.356 0.000 0.953 261 D HN 0.361 nan 8.370 nan 0.000 0.478 262 E N 0.289 120.496 120.200 0.012 0.000 2.427 262 E HA -0.028 4.323 4.350 0.003 0.000 0.196 262 E C 2.030 178.555 176.600 -0.124 0.000 1.028 262 E CA 0.036 56.446 56.400 0.016 0.000 0.864 262 E CB 0.391 30.057 29.700 -0.057 0.000 0.813 262 E HN 0.319 nan 8.360 nan 0.000 0.514 263 I N -0.082 120.315 120.570 -0.289 0.000 2.500 263 I HA -0.195 3.977 4.170 0.003 0.000 0.252 263 I C 2.149 178.070 176.117 -0.327 0.000 1.142 263 I CA 0.943 61.887 61.300 -0.593 0.000 1.451 263 I CB -0.815 36.705 38.000 -0.800 0.000 1.093 263 I HN 0.115 nan 8.210 nan 0.000 0.430 264 Y N 1.945 122.118 120.300 -0.212 0.000 2.301 264 Y HA -0.019 4.533 4.550 0.003 0.000 0.295 264 Y C 2.516 178.407 175.900 -0.015 0.000 1.119 264 Y CA 1.301 59.343 58.100 -0.096 0.000 1.162 264 Y CB -0.074 38.356 38.460 -0.050 0.000 1.046 264 Y HN -0.090 nan 8.280 nan 0.000 0.538 265 K N 0.655 121.082 120.400 0.044 0.000 2.442 265 K HA -0.105 4.217 4.320 0.003 0.000 0.199 265 K C 0.141 176.712 176.600 -0.048 0.000 1.044 265 K CA 1.021 57.307 56.287 -0.001 0.000 0.941 265 K CB -0.013 32.581 32.500 0.157 0.000 0.759 265 K HN 0.290 nan 8.250 nan 0.000 0.472 266 R N 0.043 120.521 120.500 -0.037 0.000 2.886 266 R HA 0.137 4.479 4.340 0.003 0.000 0.306 266 R C 0.368 176.695 176.300 0.044 0.000 1.300 266 R CA -0.263 55.859 56.100 0.037 0.000 1.441 266 R CB 0.744 31.130 30.300 0.143 0.000 1.328 266 R HN 0.052 nan 8.270 nan 0.000 0.629 267 K N 0.045 120.408 120.400 -0.061 0.000 1.965 267 K HA -0.103 4.218 4.320 0.003 0.000 0.214 267 K C 1.399 178.059 176.600 0.100 0.000 1.046 267 K CA 1.919 58.200 56.287 -0.009 0.000 0.944 267 K CB -0.256 32.167 32.500 -0.128 0.000 0.726 267 K HN 0.076 nan 8.250 nan 0.000 0.441 268 T N 1.822 116.407 114.554 0.052 0.000 2.635 268 T HA -0.185 4.167 4.350 0.003 0.000 0.267 268 T C 1.786 176.548 174.700 0.102 0.000 1.040 268 T CA 1.985 64.123 62.100 0.063 0.000 1.156 268 T CB -0.410 68.477 68.868 0.032 0.000 0.863 268 T HN 0.281 nan 8.240 nan 0.000 0.430 269 E N 0.721 120.997 120.200 0.127 0.000 2.065 269 E HA -0.128 4.224 4.350 0.003 0.000 0.201 269 E C 1.732 178.477 176.600 0.242 0.000 1.016 269 E CA 1.206 57.711 56.400 0.175 0.000 0.818 269 E CB -0.572 29.252 29.700 0.206 0.000 0.749 269 E HN 0.523 nan 8.360 nan 0.000 0.453 270 F N 0.532 120.556 119.950 0.123 0.000 2.146 270 F HA -0.089 4.440 4.527 0.003 0.000 0.298 270 F C 1.758 177.646 175.800 0.146 0.000 1.096 270 F CA 1.178 59.260 58.000 0.137 0.000 1.275 270 F CB -0.035 38.991 39.000 0.044 0.000 1.008 270 F HN -0.053 nan 8.300 nan 0.000 0.480 271 L N -0.172 121.150 121.223 0.165 0.000 2.027 271 L HA -0.227 4.114 4.340 0.003 0.000 0.206 271 L C 2.190 179.082 176.870 0.038 0.000 1.074 271 L CA 1.290 56.185 54.840 0.092 0.000 0.745 271 L CB -0.927 41.203 42.059 0.118 0.000 0.898 271 L HN 0.084 nan 8.230 nan 0.000 0.433 272 N N 0.031 118.746 118.700 0.024 0.000 2.137 272 N HA -0.194 4.548 4.740 0.003 0.000 0.190 272 N C 1.667 177.149 175.510 -0.047 0.000 1.017 272 N CA 1.191 54.210 53.050 -0.052 0.000 0.859 272 N CB -0.320 38.139 38.487 -0.048 0.000 1.002 272 N HN 0.072 nan 8.380 nan 0.000 0.428 273 L N -0.953 120.315 121.223 0.075 0.000 2.083 273 L HA -0.047 4.295 4.340 0.003 0.000 0.209 273 L C 1.838 178.774 176.870 0.109 0.000 1.083 273 L CA 1.303 56.257 54.840 0.190 0.000 0.752 273 L CB -0.593 41.551 42.059 0.142 0.000 0.899 273 L HN 0.161 nan 8.230 nan 0.000 0.433 274 F N -0.988 118.857 119.950 -0.175 0.000 2.446 274 F HA 0.037 4.566 4.527 0.003 0.000 0.292 274 F C 2.212 177.953 175.800 -0.097 0.000 1.096 274 F CA 0.657 58.555 58.000 -0.170 0.000 1.438 274 F CB 0.076 38.903 39.000 -0.289 0.000 1.107 274 F HN 0.102 nan 8.300 nan 0.000 0.546 275 N N 0.272 118.932 118.700 -0.067 0.000 2.333 275 N HA -0.056 4.686 4.740 0.003 0.000 0.183 275 N C 1.165 176.565 175.510 -0.184 0.000 1.030 275 N CA 1.122 54.094 53.050 -0.130 0.000 0.867 275 N CB -0.615 37.854 38.487 -0.030 0.000 1.027 275 N HN 0.217 nan 8.380 nan 0.000 0.435 276 N N -0.115 118.454 118.700 -0.219 0.000 2.457 276 N HA -0.010 4.732 4.740 0.003 0.000 0.180 276 N C 0.545 175.801 175.510 -0.423 0.000 1.050 276 N CA 0.679 53.519 53.050 -0.349 0.000 0.906 276 N CB -0.004 38.200 38.487 -0.473 0.000 0.968 276 N HN 0.379 nan 8.380 nan 0.000 0.445 277 Y N -0.070 120.141 120.300 -0.149 0.000 2.481 277 Y HA 0.297 4.849 4.550 0.003 0.000 0.247 277 Y C -0.190 175.586 175.900 -0.207 0.000 1.151 277 Y CA -0.659 57.344 58.100 -0.162 0.000 1.238 277 Y CB 0.474 38.847 38.460 -0.145 0.000 1.179 277 Y HN -0.246 nan 8.280 nan 0.000 0.524 278 K N 0.745 121.051 120.400 -0.156 0.000 3.730 278 K HA -0.230 4.092 4.320 0.003 0.000 0.276 278 K C -0.360 176.078 176.600 -0.270 0.000 0.904 278 K CA -0.047 56.074 56.287 -0.278 0.000 0.741 278 K CB -1.521 30.864 32.500 -0.193 0.000 1.542 278 K HN 0.344 nan 8.250 nan 0.000 0.446 279 C N 0.825 119.942 119.300 -0.305 0.000 2.590 279 C HA 0.310 4.772 4.460 0.003 0.000 0.354 279 C C 0.517 175.507 174.990 -0.000 0.000 1.622 279 C CA -0.656 58.285 59.018 -0.128 0.000 2.050 279 C CB 0.682 28.456 27.740 0.056 0.000 1.960 279 C HN 0.454 nan 8.230 nan 0.000 0.550 280 E N 1.257 121.596 120.200 0.232 0.000 2.191 280 E HA 0.364 4.715 4.350 0.003 0.000 0.263 280 E C -1.274 175.654 176.600 0.547 0.000 0.881 280 E CA -0.475 56.201 56.400 0.460 0.000 0.757 280 E CB 1.800 31.898 29.700 0.663 0.000 1.147 280 E HN 0.438 nan 8.360 nan 0.000 0.414 281 L N 3.699 125.207 121.223 0.474 0.000 2.313 281 L HA 0.227 4.569 4.340 0.003 0.000 0.282 281 L C -1.371 175.706 176.870 0.345 0.000 1.092 281 L CA -0.138 54.917 54.840 0.358 0.000 0.831 281 L CB -0.056 42.073 42.059 0.117 0.000 1.159 281 L HN 0.352 nan 8.230 nan 0.000 0.442 282 Y N 6.155 126.730 120.300 0.458 0.000 2.388 282 Y HA 0.468 5.020 4.550 0.003 0.000 0.328 282 Y C -0.236 176.075 175.900 0.685 0.000 0.963 282 Y CA -0.788 57.673 58.100 0.603 0.000 1.240 282 Y CB 1.092 40.003 38.460 0.751 0.000 1.118 282 Y HN 0.346 nan 8.280 nan 0.000 0.484 283 I N 3.412 124.417 120.570 0.726 0.000 2.336 283 I HA 0.268 4.439 4.170 0.003 0.000 0.292 283 I C -0.288 176.169 176.117 0.567 0.000 0.991 283 I CA -0.635 60.998 61.300 0.556 0.000 1.227 283 I CB 1.066 39.262 38.000 0.327 0.000 1.366 283 I HN 0.631 nan 8.210 nan 0.000 0.466 284 C N 5.690 125.258 119.300 0.445 0.000 2.789 284 C HA 0.786 5.247 4.460 0.003 0.000 0.367 284 C C 0.355 175.385 174.990 0.066 0.000 1.062 284 C CA 0.588 59.691 59.018 0.141 0.000 1.297 284 C CB -0.109 27.640 27.740 0.015 0.000 1.794 284 C HN 1.108 nan 8.230 nan 0.000 0.474 285 G N 4.664 113.400 108.800 -0.108 0.000 2.458 285 G HA2 0.192 4.153 3.960 0.003 0.000 0.066 285 G HA3 0.192 4.153 3.960 0.003 0.000 0.066 285 G C -1.272 173.442 174.900 -0.311 0.000 0.986 285 G CA -0.397 44.558 45.100 -0.242 0.000 1.131 285 G HN 0.731 nan 8.290 nan 0.000 0.453 286 L N 1.043 122.158 121.223 -0.179 0.000 2.418 286 L HA 0.436 4.778 4.340 0.003 0.000 0.265 286 L C 1.725 178.554 176.870 -0.068 0.000 1.143 286 L CA -0.619 54.130 54.840 -0.152 0.000 0.809 286 L CB 1.168 43.136 42.059 -0.152 0.000 1.124 286 L HN 0.537 nan 8.230 nan 0.000 0.456 287 K N 0.436 120.811 120.400 -0.042 0.000 2.074 287 K HA -0.149 4.173 4.320 0.003 0.000 0.209 287 K C 1.886 178.544 176.600 0.095 0.000 1.048 287 K CA 1.619 57.931 56.287 0.043 0.000 0.926 287 K CB -0.221 32.300 32.500 0.034 0.000 0.713 287 K HN 0.576 nan 8.250 nan 0.000 0.444 288 S N 0.802 116.500 115.700 -0.003 0.000 2.465 288 S HA -0.095 4.377 4.470 0.003 0.000 0.241 288 S C 1.721 176.374 174.600 0.088 0.000 1.000 288 S CA 0.947 59.138 58.200 -0.015 0.000 0.964 288 S CB -0.503 62.641 63.200 -0.093 0.000 0.763 288 S HN 0.234 nan 8.310 nan 0.000 0.512 289 I N 0.448 121.071 120.570 0.089 0.000 2.315 289 I HA -0.080 4.091 4.170 0.003 0.000 0.248 289 I C 1.675 177.868 176.117 0.128 0.000 1.117 289 I CA 0.710 62.064 61.300 0.090 0.000 1.404 289 I CB -0.210 37.843 38.000 0.088 0.000 1.071 289 I HN 0.139 nan 8.210 nan 0.000 0.419 290 R N 0.144 120.753 120.500 0.182 0.000 2.641 290 R HA 0.056 4.398 4.340 0.003 0.000 0.269 290 R C -0.261 176.195 176.300 0.260 0.000 1.074 290 R CA 0.401 56.551 56.100 0.083 0.000 1.133 290 R CB 0.571 30.836 30.300 -0.058 0.000 1.029 290 R HN 0.221 nan 8.270 nan 0.000 0.488 291 Y N -0.764 119.534 120.300 -0.004 0.000 4.396 291 Y HA -0.258 4.294 4.550 0.003 0.000 0.329 291 Y C 1.150 177.034 175.900 -0.027 0.000 1.044 291 Y CA 1.075 59.168 58.100 -0.013 0.000 1.480 291 Y CB -1.176 37.276 38.460 -0.014 0.000 0.734 291 Y HN 0.550 nan 8.280 nan 0.000 0.378 292 K N 0.729 121.181 120.400 0.087 0.000 2.425 292 K HA 0.427 4.749 4.320 0.003 0.000 0.201 292 K C 1.395 177.985 176.600 -0.018 0.000 1.128 292 K CA 0.876 57.172 56.287 0.015 0.000 1.000 292 K CB 0.480 32.971 32.500 -0.015 0.000 0.961 292 K HN 0.235 nan 8.250 nan 0.000 0.555 293 V N 0.408 120.302 119.914 -0.032 0.000 2.500 293 V HA -0.020 4.102 4.120 0.003 0.000 0.243 293 V C 1.453 177.541 176.094 -0.010 0.000 1.039 293 V CA 1.130 63.407 62.300 -0.038 0.000 1.053 293 V CB -0.044 31.764 31.823 -0.024 0.000 0.695 293 V HN 0.227 nan 8.190 nan 0.000 0.463 294 M N 0.182 119.760 119.600 -0.037 0.000 2.394 294 M HA 0.081 4.563 4.480 0.003 0.000 0.266 294 M C 1.918 178.209 176.300 -0.014 0.000 1.098 294 M CA 1.807 57.079 55.300 -0.045 0.000 1.149 294 M CB -1.532 31.015 32.600 -0.089 0.000 1.369 294 M HN 0.594 nan 8.290 nan 0.000 0.450 295 D N 1.299 121.697 120.400 -0.003 0.000 2.084 295 D HA -0.143 4.498 4.640 0.003 0.000 0.196 295 D C 1.800 178.130 176.300 0.050 0.000 0.985 295 D CA 1.149 55.163 54.000 0.023 0.000 0.826 295 D CB 0.117 40.936 40.800 0.032 0.000 0.978 295 D HN 0.126 nan 8.370 nan 0.000 0.456 296 I N 0.680 121.289 120.570 0.066 0.000 2.567 296 I HA -0.094 4.077 4.170 0.003 0.000 0.257 296 I C 1.085 177.263 176.117 0.101 0.000 1.184 296 I CA 0.487 61.851 61.300 0.106 0.000 1.451 296 I CB -0.890 37.188 38.000 0.130 0.000 1.089 296 I HN 0.311 nan 8.210 nan 0.000 0.441 297 L N 1.784 123.047 121.223 0.067 0.000 2.727 297 L HA 0.192 4.533 4.340 0.003 0.000 0.237 297 L C 0.463 177.361 176.870 0.047 0.000 1.370 297 L CA 0.508 55.377 54.840 0.048 0.000 1.248 297 L CB -1.274 40.771 42.059 -0.023 0.000 1.556 297 L HN 0.282 nan 8.230 nan 0.000 0.420 306 K N 0.878 121.285 120.400 0.012 0.000 1.791 306 K HA -0.238 4.084 4.320 0.003 0.000 0.140 306 K C -0.065 176.535 176.600 0.001 0.000 1.312 306 K CA 2.022 58.311 56.287 0.004 0.000 0.382 306 K CB -1.098 31.401 32.500 -0.001 0.000 0.635 306 K HN 0.003 nan 8.250 nan 0.000 0.838 307 K N 2.117 122.515 120.400 -0.004 0.000 2.136 307 K HA 0.112 4.434 4.320 0.003 0.000 0.237 307 K C -0.282 176.312 176.600 -0.010 0.000 1.048 307 K CA -0.303 55.979 56.287 -0.009 0.000 0.880 307 K CB 0.152 32.645 32.500 -0.012 0.000 1.105 307 K HN 0.117 nan 8.250 nan 0.000 0.507 308 K N 2.144 122.532 120.400 -0.020 0.000 2.484 308 K HA -0.026 4.296 4.320 0.003 0.000 0.280 308 K C 0.098 176.683 176.600 -0.025 0.000 1.013 308 K CA 0.750 57.019 56.287 -0.029 0.000 1.029 308 K CB 0.122 32.591 32.500 -0.051 0.000 0.902 308 K HN 0.318 nan 8.250 nan 0.000 0.481 309 K N 2.146 122.539 120.400 -0.012 0.000 2.760 309 K HA 0.255 4.577 4.320 0.003 0.000 0.285 309 K C 1.208 177.800 176.600 -0.013 0.000 1.016 309 K CA -0.764 55.529 56.287 0.010 0.000 1.087 309 K CB 0.252 32.791 32.500 0.066 0.000 1.427 309 K HN 0.241 nan 8.250 nan 0.000 0.524 310 R N 0.310 120.839 120.500 0.048 0.000 2.152 310 R HA -0.023 4.318 4.340 0.003 0.000 0.232 310 R C 0.406 176.753 176.300 0.078 0.000 1.117 310 R CA 0.391 56.550 56.100 0.098 0.000 0.981 310 R CB -0.460 29.927 30.300 0.145 0.000 0.870 310 R HN 0.152 nan 8.270 nan 0.000 0.451 311 V N 2.052 122.004 119.914 0.064 0.000 2.673 311 V HA -0.036 4.085 4.120 0.003 0.000 0.303 311 V C 0.386 176.336 176.094 -0.240 0.000 1.046 311 V CA 0.390 62.708 62.300 0.030 0.000 1.126 311 V CB 0.515 32.372 31.823 0.056 0.000 0.934 311 V HN 0.338 nan 8.190 nan 0.000 0.487 312 H N 2.592 121.571 119.070 -0.152 0.000 2.637 312 H HA 0.676 5.233 4.556 0.003 0.000 0.363 312 H C -1.149 174.291 175.328 0.187 0.000 1.131 312 H CA -0.570 55.408 56.048 -0.116 0.000 1.183 312 H CB 2.313 31.701 29.762 -0.624 0.000 1.637 312 H HN 0.442 nan 8.280 nan 0.000 0.531 313 V N 1.936 122.099 119.914 0.415 0.000 2.569 313 V HA 0.288 4.409 4.120 0.003 0.000 0.301 313 V C -0.291 176.018 176.094 0.358 0.000 1.044 313 V CA -0.760 61.771 62.300 0.386 0.000 0.874 313 V CB 2.370 34.308 31.823 0.191 0.000 1.002 313 V HN 0.804 nan 8.190 nan 0.000 0.424 314 E N 3.690 124.005 120.200 0.192 0.000 2.313 314 E HA 0.658 5.009 4.350 0.003 0.000 0.280 314 E C -1.683 174.875 176.600 -0.070 0.000 0.898 314 E CA -0.457 55.924 56.400 -0.032 0.000 0.803 314 E CB 2.417 31.933 29.700 -0.307 0.000 1.286 314 E HN 0.729 nan 8.360 nan 0.000 0.401 315 V N 1.342 121.276 119.914 0.033 0.000 3.040 315 V HA 0.833 4.954 4.120 0.003 0.000 0.312 315 V C -1.034 175.118 176.094 0.096 0.000 1.115 315 V CA -0.713 61.587 62.300 0.000 0.000 0.998 315 V CB 1.112 32.924 31.823 -0.019 0.000 1.042 315 V HN 0.703 nan 8.190 nan 0.000 0.433 316 Y N 0.000 120.272 120.300 -0.047 0.000 2.660 316 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 316 Y CA 0.000 58.070 58.100 -0.051 0.000 1.940 316 Y CB 0.000 38.410 38.460 -0.083 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758