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 2bwn_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYNLALDKA IQKLHDEGRY RTFIDIEREK GAFPKAQWNR PDGGKQDITV DATA SEQUENCE WCGNDYLGMG QHPVVLAAMH EALEAVGAGS GGTRNISGTT AYHRRLEAEI DATA SEQUENCE AGLHQKEAAL VFSSAYNAND ATLSTLRVLF PGLIIYSDSL NHASMIEGIK DATA SEQUENCE RNAGPKRIFR HNDVAHLREL IAADDPAAPK LIAFESVYSM DGDFGPIKEI DATA SEQUENCE CDIAEEFGAL TYIDEVHAVG MYGPRGAGVA ERDGLMHRID IFNGTLAXAY DATA SEQUENCE GVFGGYIAAS ARMVDAVRSY APGFIFSTSL PPAIAAGAQA SIAFLKTAEG DATA SEQUENCE QKLRDAQQMH AKVLKMRLKA LGMPIIDHGS HIVPVVIGDP VHTKAVSDML DATA SEQUENCE LSDYGVYVQP INFPTVPRGT ERLRFTPSPV HDLKQIDGLV HAMDLLW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.068 176.300 -0.386 0.000 1.140 1 M CA 0.000 55.121 55.300 -0.298 0.000 0.988 1 M CB 0.000 32.389 32.600 -0.351 0.000 1.302 2 D N 0.884 121.123 120.400 -0.267 0.000 2.393 2 D HA 0.293 4.937 4.640 0.005 0.000 0.232 2 D C -0.078 176.113 176.300 -0.183 0.000 1.192 2 D CA 0.215 54.120 54.000 -0.159 0.000 0.882 2 D CB 0.302 41.059 40.800 -0.072 0.000 1.038 2 D HN 0.616 nan 8.370 nan 0.000 0.499 3 Y N 2.282 122.587 120.300 0.008 0.000 2.242 3 Y HA -0.145 4.407 4.550 0.005 0.000 0.291 3 Y C 2.115 178.022 175.900 0.011 0.000 1.137 3 Y CA 0.694 58.799 58.100 0.010 0.000 1.181 3 Y CB -0.119 38.346 38.460 0.009 0.000 0.989 3 Y HN 0.365 nan 8.280 nan 0.000 0.527 4 N N 0.025 118.812 118.700 0.145 0.000 2.188 4 N HA -0.134 4.609 4.740 0.005 0.000 0.184 4 N C 1.868 177.410 175.510 0.053 0.000 1.018 4 N CA 0.875 53.978 53.050 0.089 0.000 0.858 4 N CB -0.617 37.913 38.487 0.071 0.000 0.989 4 N HN 0.286 nan 8.380 nan 0.000 0.426 5 L N 1.117 122.357 121.223 0.029 0.000 2.017 5 L HA -0.039 4.304 4.340 0.005 0.000 0.208 5 L C 2.043 178.924 176.870 0.017 0.000 1.073 5 L CA 1.667 56.514 54.840 0.012 0.000 0.745 5 L CB -0.954 41.099 42.059 -0.011 0.000 0.894 5 L HN 0.127 nan 8.230 nan 0.000 0.432 6 A N -0.561 122.269 122.820 0.016 0.000 1.902 6 A HA -0.159 4.164 4.320 0.005 0.000 0.217 6 A C 2.260 179.872 177.584 0.047 0.000 1.181 6 A CA 1.983 54.034 52.037 0.024 0.000 0.623 6 A CB -0.899 18.113 19.000 0.021 0.000 0.818 6 A HN 0.525 nan 8.150 nan 0.000 0.443 7 L N -0.568 120.693 121.223 0.064 0.000 2.056 7 L HA -0.184 4.159 4.340 0.005 0.000 0.207 7 L C 2.141 179.047 176.870 0.060 0.000 1.078 7 L CA 1.405 56.285 54.840 0.066 0.000 0.749 7 L CB -0.706 41.397 42.059 0.073 0.000 0.901 7 L HN 0.294 nan 8.230 nan 0.000 0.433 8 D N 0.387 120.818 120.400 0.051 0.000 2.104 8 D HA -0.176 4.467 4.640 0.005 0.000 0.194 8 D C 2.192 178.522 176.300 0.050 0.000 0.994 8 D CA 1.237 55.265 54.000 0.047 0.000 0.830 8 D CB -0.076 40.743 40.800 0.031 0.000 0.959 8 D HN 0.276 nan 8.370 nan 0.000 0.452 9 K N 0.611 121.035 120.400 0.039 0.000 2.063 9 K HA -0.078 4.245 4.320 0.005 0.000 0.208 9 K C 2.166 178.794 176.600 0.047 0.000 1.048 9 K CA 1.202 57.511 56.287 0.036 0.000 0.928 9 K CB -0.110 32.405 32.500 0.024 0.000 0.713 9 K HN 0.031 nan 8.250 nan 0.000 0.442 10 A N 1.329 124.179 122.820 0.051 0.000 1.902 10 A HA -0.141 4.182 4.320 0.005 0.000 0.217 10 A C 2.120 179.744 177.584 0.067 0.000 1.181 10 A CA 1.314 53.384 52.037 0.054 0.000 0.623 10 A CB -0.525 18.507 19.000 0.053 0.000 0.818 10 A HN 0.178 nan 8.150 nan 0.000 0.443 11 I N -1.026 119.593 120.570 0.083 0.000 2.353 11 I HA -0.231 3.942 4.170 0.005 0.000 0.248 11 I C 2.708 178.904 176.117 0.131 0.000 1.119 11 I CA 1.552 62.919 61.300 0.113 0.000 1.417 11 I CB -0.185 37.895 38.000 0.134 0.000 1.078 11 I HN 0.365 nan 8.210 nan 0.000 0.421 12 Q N 1.328 121.209 119.800 0.134 0.000 2.084 12 Q HA -0.214 4.129 4.340 0.005 0.000 0.202 12 Q C 2.137 178.205 176.000 0.114 0.000 0.978 12 Q CA 1.660 57.554 55.803 0.152 0.000 0.844 12 Q CB -0.127 28.658 28.738 0.078 0.000 0.898 12 Q HN 0.129 nan 8.270 nan 0.000 0.426 13 K N 0.052 120.496 120.400 0.073 0.000 2.034 13 K HA -0.192 4.131 4.320 0.005 0.000 0.214 13 K C 2.049 178.684 176.600 0.058 0.000 1.051 13 K CA 1.707 58.026 56.287 0.053 0.000 0.931 13 K CB -0.632 31.893 32.500 0.042 0.000 0.715 13 K HN 0.337 nan 8.250 nan 0.000 0.446 14 L N -0.044 121.211 121.223 0.054 0.000 2.012 14 L HA -0.242 4.101 4.340 0.005 0.000 0.210 14 L C 2.618 179.509 176.870 0.034 0.000 1.073 14 L CA 1.389 56.253 54.840 0.039 0.000 0.748 14 L CB -0.730 41.353 42.059 0.040 0.000 0.891 14 L HN 0.328 nan 8.230 nan 0.000 0.431 15 H N -0.098 119.027 119.070 0.091 0.000 2.353 15 H HA -0.155 4.405 4.556 0.005 0.000 0.300 15 H C 1.911 177.251 175.328 0.021 0.000 1.090 15 H CA 1.665 57.729 56.048 0.026 0.000 1.327 15 H CB -0.230 29.488 29.762 -0.072 0.000 1.383 15 H HN 0.378 nan 8.280 nan 0.000 0.508 16 D N 0.784 121.269 120.400 0.141 0.000 2.178 16 D HA -0.112 4.532 4.640 0.005 0.000 0.201 16 D C 1.698 178.028 176.300 0.049 0.000 0.980 16 D CA 0.902 54.945 54.000 0.072 0.000 0.842 16 D CB -0.224 40.605 40.800 0.048 0.000 0.948 16 D HN 0.557 nan 8.370 nan 0.000 0.472 17 E N -0.533 119.696 120.200 0.048 0.000 2.478 17 E HA 0.171 4.525 4.350 0.005 0.000 0.194 17 E C 1.190 177.819 176.600 0.047 0.000 1.045 17 E CA 0.319 56.736 56.400 0.028 0.000 0.868 17 E CB 0.318 30.025 29.700 0.011 0.000 0.885 17 E HN 0.257 nan 8.360 nan 0.000 0.505 18 G N 2.704 111.547 108.800 0.072 0.000 2.155 18 G HA2 -0.366 3.597 3.960 0.005 0.000 0.257 18 G HA3 -0.366 3.597 3.960 0.005 0.000 0.257 18 G C 0.870 175.826 174.900 0.093 0.000 0.983 18 G CA 0.798 45.949 45.100 0.086 0.000 0.676 18 G HN 0.437 nan 8.290 nan 0.000 0.528 19 R N -1.009 119.546 120.500 0.091 0.000 2.509 19 R HA 0.381 4.724 4.340 0.005 0.000 0.300 19 R C 0.678 177.012 176.300 0.057 0.000 0.985 19 R CA -0.581 55.572 56.100 0.088 0.000 1.092 19 R CB 0.184 30.554 30.300 0.117 0.000 1.237 19 R HN 0.377 nan 8.270 nan 0.000 0.546 20 Y N 2.555 122.803 120.300 -0.086 0.000 2.526 20 Y HA 0.128 4.681 4.550 0.005 0.000 0.330 20 Y C -0.248 175.592 175.900 -0.100 0.000 1.156 20 Y CA -0.081 57.906 58.100 -0.189 0.000 1.419 20 Y CB 0.601 38.782 38.460 -0.466 0.000 1.250 20 Y HN 0.010 nan 8.280 nan 0.000 0.540 21 R N 4.026 124.203 120.500 -0.537 0.000 2.294 21 R HA 0.326 4.669 4.340 0.005 0.000 0.319 21 R C -0.808 175.225 176.300 -0.446 0.000 0.984 21 R CA -0.610 55.301 56.100 -0.315 0.000 0.861 21 R CB 1.216 31.405 30.300 -0.184 0.000 1.104 21 R HN 0.617 nan 8.270 nan 0.000 0.451 22 T N 4.663 119.158 114.554 -0.099 0.000 2.753 22 T HA 0.319 4.672 4.350 0.005 0.000 0.297 22 T C -0.318 174.465 174.700 0.139 0.000 0.981 22 T CA -0.420 61.667 62.100 -0.023 0.000 0.956 22 T CB 0.130 69.073 68.868 0.124 0.000 0.936 22 T HN 0.156 nan 8.240 nan 0.000 0.463 23 F N 3.010 122.983 119.950 0.037 0.000 2.418 23 F HA 0.374 4.904 4.527 0.005 0.000 0.341 23 F C 0.701 176.538 175.800 0.061 0.000 1.120 23 F CA -1.835 56.191 58.000 0.043 0.000 1.232 23 F CB 0.218 39.235 39.000 0.028 0.000 1.175 23 F HN 0.279 nan 8.300 nan 0.000 0.569 24 I N 2.554 123.257 120.570 0.222 0.000 2.321 24 I HA 0.115 4.288 4.170 0.005 0.000 0.291 24 I C -0.043 176.103 176.117 0.048 0.000 0.998 24 I CA -0.726 60.605 61.300 0.051 0.000 1.227 24 I CB 1.043 38.830 38.000 -0.356 0.000 1.368 24 I HN 0.417 nan 8.210 nan 0.000 0.466 25 D N 8.315 128.818 120.400 0.170 0.000 2.339 25 D HA 0.400 5.043 4.640 0.005 0.000 0.241 25 D C -0.383 176.005 176.300 0.146 0.000 1.183 25 D CA -0.151 53.930 54.000 0.135 0.000 0.859 25 D CB 0.672 41.553 40.800 0.134 0.000 1.067 25 D HN 0.518 nan 8.370 nan 0.000 0.484 26 I N -0.427 120.173 120.570 0.050 0.000 3.002 26 I HA 0.617 4.790 4.170 0.005 0.000 0.310 26 I C -0.905 175.235 176.117 0.038 0.000 1.087 26 I CA -0.900 60.427 61.300 0.044 0.000 1.017 26 I CB 2.434 40.409 38.000 -0.042 0.000 1.226 26 I HN 0.050 nan 8.210 nan 0.000 0.443 27 E N 3.227 123.456 120.200 0.049 0.000 2.279 27 E HA 0.384 4.738 4.350 0.005 0.000 0.252 27 E C -1.259 175.378 176.600 0.061 0.000 0.894 27 E CA -0.740 55.689 56.400 0.048 0.000 0.785 27 E CB 1.756 31.486 29.700 0.050 0.000 1.237 27 E HN 0.479 nan 8.360 nan 0.000 0.418 28 R N 1.725 122.256 120.500 0.051 0.000 2.679 28 R HA 0.052 4.395 4.340 0.005 0.000 0.268 28 R C 0.204 176.641 176.300 0.228 0.000 1.044 28 R CA 0.216 56.362 56.100 0.077 0.000 1.105 28 R CB 0.640 30.870 30.300 -0.116 0.000 0.989 28 R HN 0.498 nan 8.270 nan 0.000 0.447 29 E N 2.926 123.292 120.200 0.277 0.000 2.014 29 E HA -0.001 4.352 4.350 0.005 0.000 0.275 29 E C -0.528 176.191 176.600 0.199 0.000 0.997 29 E CA -0.503 56.022 56.400 0.208 0.000 0.804 29 E CB 0.647 30.423 29.700 0.126 0.000 1.090 29 E HN 0.146 nan 8.360 nan 0.000 0.401 30 K N 2.784 123.232 120.400 0.080 0.000 2.472 30 K HA 0.002 4.325 4.320 0.005 0.000 0.280 30 K C 0.631 177.089 176.600 -0.237 0.000 1.028 30 K CA 1.358 57.514 56.287 -0.218 0.000 1.045 30 K CB 0.572 32.999 32.500 -0.121 0.000 0.902 30 K HN 0.864 nan 8.250 nan 0.000 0.478 31 G N 2.610 111.165 108.800 -0.408 0.000 2.194 31 G HA2 -0.266 3.697 3.960 0.005 0.000 0.236 31 G HA3 -0.266 3.697 3.960 0.005 0.000 0.236 31 G C 0.334 175.136 174.900 -0.162 0.000 0.987 31 G CA 0.310 45.258 45.100 -0.253 0.000 0.635 31 G HN 0.828 nan 8.290 nan 0.000 0.520 32 A N -0.285 122.469 122.820 -0.110 0.000 2.594 32 A HA 0.710 5.034 4.320 0.005 0.000 0.292 32 A C 0.295 177.945 177.584 0.111 0.000 1.026 32 A CA -0.396 51.641 52.037 -0.001 0.000 0.983 32 A CB 0.217 19.234 19.000 0.027 0.000 1.233 32 A HN 0.435 nan 8.150 nan 0.000 0.519 33 F N 0.948 120.856 119.950 -0.070 0.000 2.595 33 F HA 0.223 4.754 4.527 0.005 0.000 0.359 33 F C -1.230 174.460 175.800 -0.183 0.000 1.147 33 F CA -1.230 56.705 58.000 -0.108 0.000 1.341 33 F CB 0.311 39.254 39.000 -0.094 0.000 1.104 33 F HN 0.153 nan 8.300 nan 0.000 0.603 34 P HA 0.001 nan 4.420 nan 0.000 0.256 34 P C -0.057 177.178 177.300 -0.109 0.000 1.384 34 P CA 0.031 62.984 63.100 -0.246 0.000 0.879 34 P CB 0.098 31.363 31.700 -0.725 0.000 1.403 35 K N 1.066 121.472 120.400 0.011 0.000 2.350 35 K HA 0.453 4.777 4.320 0.005 0.000 0.279 35 K C -0.313 176.334 176.600 0.079 0.000 1.027 35 K CA -0.149 56.171 56.287 0.054 0.000 0.969 35 K CB 0.308 32.850 32.500 0.070 0.000 0.954 35 K HN 0.033 nan 8.250 nan 0.000 0.474 36 A N 3.230 126.098 122.820 0.079 0.000 2.566 36 A HA 0.304 4.627 4.320 0.005 0.000 0.292 36 A C -1.632 176.015 177.584 0.104 0.000 1.112 36 A CA -0.775 51.310 52.037 0.080 0.000 0.707 36 A CB 1.544 20.573 19.000 0.049 0.000 1.302 36 A HN 0.733 nan 8.150 nan 0.000 0.409 37 Q N 0.692 120.552 119.800 0.101 0.000 2.278 37 Q HA 0.389 4.732 4.340 0.005 0.000 0.257 37 Q C -1.452 174.649 176.000 0.169 0.000 0.928 37 Q CA -0.452 55.421 55.803 0.116 0.000 0.932 37 Q CB 0.942 29.725 28.738 0.075 0.000 1.221 37 Q HN 0.702 nan 8.270 nan 0.000 0.434 38 W N 5.926 127.213 121.300 -0.022 0.000 2.331 38 W HA 0.329 4.992 4.660 0.005 0.000 0.306 38 W C -1.114 175.387 176.519 -0.030 0.000 1.162 38 W CA -1.071 56.242 57.345 -0.052 0.000 1.232 38 W CB 0.734 30.160 29.460 -0.056 0.000 1.235 38 W HN 0.559 nan 8.180 nan 0.000 0.479 39 N N 7.159 125.840 118.700 -0.033 0.000 2.521 39 N HA 0.168 4.911 4.740 0.005 0.000 0.236 39 N C 0.058 175.280 175.510 -0.480 0.000 1.067 39 N CA -0.174 52.747 53.050 -0.215 0.000 0.939 39 N CB 0.542 38.998 38.487 -0.052 0.000 1.201 39 N HN 0.342 nan 8.380 nan 0.000 0.511 40 R N 1.708 121.694 120.500 -0.856 0.000 2.679 40 R HA 0.125 4.468 4.340 0.005 0.000 0.269 40 R C -1.219 174.867 176.300 -0.357 0.000 1.076 40 R CA -1.245 54.273 56.100 -0.972 0.000 1.160 40 R CB 0.298 29.973 30.300 -1.042 0.000 1.054 40 R HN 0.251 nan 8.270 nan 0.000 0.507 41 P HA -0.138 nan 4.420 nan 0.000 0.222 41 P C 0.232 177.488 177.300 -0.073 0.000 1.147 41 P CA 1.089 64.159 63.100 -0.050 0.000 0.790 41 P CB 0.076 31.799 31.700 0.038 0.000 0.780 42 D N -1.495 118.835 120.400 -0.117 0.000 2.363 42 D HA 0.047 4.690 4.640 0.005 0.000 0.226 42 D C 1.459 177.699 176.300 -0.101 0.000 1.020 42 D CA 0.747 54.692 54.000 -0.092 0.000 0.892 42 D CB -0.940 39.809 40.800 -0.086 0.000 0.900 42 D HN 0.238 nan 8.370 nan 0.000 0.531 43 G N -0.927 107.796 108.800 -0.128 0.000 2.175 43 G HA2 -0.158 3.805 3.960 0.005 0.000 0.244 43 G HA3 -0.158 3.805 3.960 0.005 0.000 0.244 43 G C 0.634 175.455 174.900 -0.132 0.000 0.982 43 G CA 0.037 45.072 45.100 -0.109 0.000 0.641 43 G HN 0.796 nan 8.290 nan 0.000 0.527 44 G N -0.360 108.330 108.800 -0.184 0.000 2.599 44 G HA2 0.565 4.528 3.960 0.005 0.000 0.264 44 G HA3 0.565 4.528 3.960 0.005 0.000 0.264 44 G C -0.246 174.511 174.900 -0.238 0.000 1.200 44 G CA -0.290 44.697 45.100 -0.187 0.000 0.896 44 G HN 0.415 nan 8.290 nan 0.000 0.536 45 K N 0.083 120.383 120.400 -0.167 0.000 2.426 45 K HA 0.373 4.696 4.320 0.005 0.000 0.254 45 K C -0.817 175.742 176.600 -0.069 0.000 0.936 45 K CA -0.489 55.722 56.287 -0.126 0.000 0.801 45 K CB 2.399 34.862 32.500 -0.062 0.000 1.139 45 K HN 0.577 nan 8.250 nan 0.000 0.424 46 Q N 2.678 122.472 119.800 -0.011 0.000 2.305 46 Q HA 0.188 4.532 4.340 0.005 0.000 0.271 46 Q C -1.329 174.777 176.000 0.177 0.000 1.046 46 Q CA -0.771 55.092 55.803 0.100 0.000 0.798 46 Q CB 1.614 30.457 28.738 0.176 0.000 1.286 46 Q HN 0.473 nan 8.270 nan 0.000 0.435 47 D N 4.134 124.618 120.400 0.140 0.000 2.424 47 D HA 0.303 4.946 4.640 0.005 0.000 0.244 47 D C 0.044 176.452 176.300 0.180 0.000 1.134 47 D CA 0.528 54.613 54.000 0.142 0.000 0.881 47 D CB 0.582 41.445 40.800 0.105 0.000 1.191 47 D HN 0.555 nan 8.370 nan 0.000 0.445 48 I N -2.278 118.398 120.570 0.176 0.000 3.174 48 I HA 0.489 4.662 4.170 0.005 0.000 0.313 48 I C -0.566 175.651 176.117 0.167 0.000 1.155 48 I CA -0.842 60.571 61.300 0.188 0.000 0.977 48 I CB 2.406 40.510 38.000 0.172 0.000 1.248 48 I HN -0.069 nan 8.210 nan 0.000 0.453 49 T N 2.705 117.389 114.554 0.217 0.000 2.758 49 T HA 0.452 4.805 4.350 0.005 0.000 0.285 49 T C -0.248 174.584 174.700 0.220 0.000 0.981 49 T CA -0.389 61.814 62.100 0.171 0.000 0.965 49 T CB 1.384 70.402 68.868 0.250 0.000 0.927 49 T HN 0.399 nan 8.240 nan 0.000 0.448 50 V N 4.131 124.102 119.914 0.095 0.000 2.508 50 V HA 0.143 4.266 4.120 0.005 0.000 0.281 50 V C -0.034 176.102 176.094 0.070 0.000 1.041 50 V CA 0.164 62.552 62.300 0.146 0.000 1.016 50 V CB 0.668 32.522 31.823 0.052 0.000 0.984 50 V HN 1.030 nan 8.190 nan 0.000 0.478 51 W N 2.659 124.016 121.300 0.094 0.000 2.714 51 W HA 0.251 4.914 4.660 0.005 0.000 0.353 51 W C 1.413 177.880 176.519 -0.087 0.000 0.999 51 W CA -0.250 57.135 57.345 0.067 0.000 1.629 51 W CB 0.753 30.317 29.460 0.175 0.000 1.106 51 W HN 0.805 nan 8.180 nan 0.000 0.545 52 C N -2.262 117.019 119.300 -0.033 0.000 3.525 52 C HA 0.666 5.129 4.460 0.005 0.000 0.289 52 C C 1.324 176.238 174.990 -0.126 0.000 1.496 52 C CA -0.087 58.833 59.018 -0.164 0.000 1.804 52 C CB -1.090 26.396 27.740 -0.423 0.000 2.708 52 C HN 0.061 nan 8.230 nan 0.000 0.642 53 G N 1.066 109.814 108.800 -0.088 0.000 2.599 53 G HA2 0.352 4.315 3.960 0.005 0.000 0.264 53 G HA3 0.352 4.315 3.960 0.005 0.000 0.264 53 G C 0.359 175.128 174.900 -0.217 0.000 1.200 53 G CA -0.200 44.825 45.100 -0.125 0.000 0.896 53 G HN 0.361 nan 8.290 nan 0.000 0.536 54 N N -0.728 117.775 118.700 -0.328 0.000 2.205 54 N HA 0.031 4.774 4.740 0.005 0.000 0.201 54 N C 0.016 175.098 175.510 -0.714 0.000 1.128 54 N CA -0.080 52.534 53.050 -0.727 0.000 0.867 54 N CB 0.769 39.008 38.487 -0.412 0.000 0.996 54 N HN 0.506 nan 8.380 nan 0.000 0.503 55 D N 0.121 120.314 120.400 -0.345 0.000 2.688 55 D HA 0.014 4.657 4.640 0.005 0.000 0.228 55 D C 0.651 176.927 176.300 -0.041 0.000 1.116 55 D CA -0.309 53.606 54.000 -0.143 0.000 1.023 55 D CB -0.275 40.484 40.800 -0.068 0.000 1.100 55 D HN 0.057 nan 8.370 nan 0.000 0.487 56 Y N 0.690 121.023 120.300 0.056 0.000 2.256 56 Y HA -0.103 4.450 4.550 0.005 0.000 0.288 56 Y C 1.802 177.739 175.900 0.062 0.000 1.155 56 Y CA 0.985 59.127 58.100 0.069 0.000 1.203 56 Y CB -0.093 38.377 38.460 0.016 0.000 0.980 56 Y HN 0.355 nan 8.280 nan 0.000 0.530 57 L N -1.517 119.826 121.223 0.199 0.000 2.808 57 L HA 0.326 4.669 4.340 0.005 0.000 0.246 57 L C 1.415 178.384 176.870 0.164 0.000 1.153 57 L CA 0.395 55.323 54.840 0.147 0.000 0.956 57 L CB -0.035 42.080 42.059 0.093 0.000 1.270 57 L HN 0.313 nan 8.230 nan 0.000 0.528 58 G N 0.346 109.260 108.800 0.191 0.000 2.179 58 G HA2 -0.315 3.648 3.960 0.005 0.000 0.257 58 G HA3 -0.315 3.648 3.960 0.005 0.000 0.257 58 G C 0.888 175.929 174.900 0.235 0.000 1.010 58 G CA 0.345 45.606 45.100 0.268 0.000 0.736 58 G HN 0.154 nan 8.290 nan 0.000 0.513 59 M N 0.197 119.913 119.600 0.193 0.000 2.374 59 M HA 0.041 4.524 4.480 0.005 0.000 0.264 59 M C 2.579 178.979 176.300 0.166 0.000 1.067 59 M CA 1.452 56.846 55.300 0.157 0.000 1.103 59 M CB -1.280 31.398 32.600 0.130 0.000 1.402 59 M HN 0.399 nan 8.290 nan 0.000 0.444 60 G N 1.013 109.958 108.800 0.242 0.000 2.479 60 G HA2 -0.224 3.739 3.960 0.005 0.000 0.220 60 G HA3 -0.224 3.739 3.960 0.005 0.000 0.220 60 G C 1.292 176.270 174.900 0.131 0.000 1.115 60 G CA 0.776 46.035 45.100 0.265 0.000 0.757 60 G HN 0.721 nan 8.290 nan 0.000 0.560 61 Q N -0.978 118.779 119.800 -0.072 0.000 2.219 61 Q HA 0.172 4.516 4.340 0.005 0.000 0.209 61 Q C 0.292 176.164 176.000 -0.214 0.000 0.854 61 Q CA -0.560 55.019 55.803 -0.373 0.000 0.960 61 Q CB -0.027 28.119 28.738 -0.988 0.000 1.116 61 Q HN 0.419 nan 8.270 nan 0.000 0.500 62 H N 2.415 121.389 119.070 -0.161 0.000 2.886 62 H HA 0.073 4.633 4.556 0.005 0.000 0.329 62 H C -1.747 173.479 175.328 -0.169 0.000 1.044 62 H CA -1.229 54.705 56.048 -0.191 0.000 1.456 62 H CB 1.603 31.219 29.762 -0.242 0.000 1.464 62 H HN 0.068 nan 8.280 nan 0.000 0.573 63 P HA -0.175 nan 4.420 nan 0.000 0.218 63 P C 1.706 178.996 177.300 -0.017 0.000 1.149 63 P CA 1.389 64.384 63.100 -0.176 0.000 0.817 63 P CB 0.075 31.635 31.700 -0.233 0.000 0.785 64 V N -2.975 117.012 119.914 0.123 0.000 2.427 64 V HA -0.169 3.954 4.120 0.005 0.000 0.248 64 V C 2.069 178.198 176.094 0.057 0.000 1.051 64 V CA 1.686 64.042 62.300 0.093 0.000 1.048 64 V CB -1.704 30.157 31.823 0.063 0.000 0.666 64 V HN -0.059 nan 8.190 nan 0.000 0.456 65 V N 0.596 120.546 119.914 0.060 0.000 2.261 65 V HA -0.210 3.913 4.120 0.005 0.000 0.246 65 V C 2.690 178.786 176.094 0.004 0.000 1.047 65 V CA 2.546 64.860 62.300 0.023 0.000 1.015 65 V CB -0.702 31.140 31.823 0.032 0.000 0.642 65 V HN 0.485 nan 8.190 nan 0.000 0.446 66 L N 0.081 121.304 121.223 -0.001 0.000 2.046 66 L HA -0.151 4.193 4.340 0.005 0.000 0.208 66 L C 2.752 179.645 176.870 0.038 0.000 1.077 66 L CA 1.509 56.326 54.840 -0.039 0.000 0.747 66 L CB -0.849 41.203 42.059 -0.012 0.000 0.896 66 L HN 0.362 nan 8.230 nan 0.000 0.432 67 A N 0.214 123.088 122.820 0.090 0.000 1.883 67 A HA -0.232 4.091 4.320 0.005 0.000 0.217 67 A C 2.552 180.190 177.584 0.090 0.000 1.186 67 A CA 1.947 54.055 52.037 0.118 0.000 0.624 67 A CB -0.828 18.212 19.000 0.067 0.000 0.822 67 A HN 0.407 nan 8.150 nan 0.000 0.444 68 A N -0.695 122.157 122.820 0.053 0.000 1.940 68 A HA -0.150 4.173 4.320 0.005 0.000 0.219 68 A C 2.276 179.872 177.584 0.019 0.000 1.176 68 A CA 1.931 53.998 52.037 0.049 0.000 0.631 68 A CB -0.544 18.482 19.000 0.044 0.000 0.814 68 A HN 0.566 nan 8.150 nan 0.000 0.446 69 M N -1.625 117.953 119.600 -0.037 0.000 2.099 69 M HA -0.101 4.382 4.480 0.005 0.000 0.262 69 M C 2.182 178.420 176.300 -0.104 0.000 1.067 69 M CA 1.287 56.519 55.300 -0.114 0.000 1.124 69 M CB -0.640 31.849 32.600 -0.185 0.000 1.353 69 M HN 0.469 nan 8.290 nan 0.000 0.410 70 H N 0.272 119.326 119.070 -0.026 0.000 2.353 70 H HA -0.108 4.452 4.556 0.005 0.000 0.300 70 H C 1.927 177.243 175.328 -0.021 0.000 1.090 70 H CA 1.504 57.536 56.048 -0.026 0.000 1.327 70 H CB -0.346 29.404 29.762 -0.020 0.000 1.383 70 H HN 0.514 nan 8.280 nan 0.000 0.508 71 E N 0.414 120.689 120.200 0.126 0.000 2.051 71 E HA -0.122 4.232 4.350 0.005 0.000 0.192 71 E C 2.457 179.088 176.600 0.051 0.000 0.991 71 E CA 0.876 57.325 56.400 0.081 0.000 0.799 71 E CB 0.001 29.752 29.700 0.086 0.000 0.748 71 E HN 0.392 nan 8.360 nan 0.000 0.449 72 A N 1.037 123.857 122.820 -0.001 0.000 1.902 72 A HA -0.154 4.170 4.320 0.005 0.000 0.217 72 A C 2.180 179.680 177.584 -0.139 0.000 1.181 72 A CA 0.988 52.940 52.037 -0.142 0.000 0.623 72 A CB -0.617 18.172 19.000 -0.352 0.000 0.818 72 A HN 0.136 nan 8.150 nan 0.000 0.443 73 L N -0.599 120.573 121.223 -0.085 0.000 2.042 73 L HA -0.180 4.164 4.340 0.005 0.000 0.210 73 L C 2.547 179.404 176.870 -0.021 0.000 1.076 73 L CA 1.317 56.123 54.840 -0.057 0.000 0.749 73 L CB -0.471 41.574 42.059 -0.023 0.000 0.893 73 L HN 0.336 nan 8.230 nan 0.000 0.432 74 E N -0.136 120.068 120.200 0.007 0.000 2.216 74 E HA -0.087 4.267 4.350 0.005 0.000 0.192 74 E C 2.165 178.777 176.600 0.019 0.000 0.988 74 E CA 1.092 57.501 56.400 0.016 0.000 0.834 74 E CB -0.012 29.702 29.700 0.024 0.000 0.772 74 E HN 0.458 nan 8.360 nan 0.000 0.479 75 A N 0.851 123.687 122.820 0.028 0.000 1.855 75 A HA -0.073 4.250 4.320 0.005 0.000 0.213 75 A C 2.224 179.835 177.584 0.044 0.000 1.195 75 A CA 1.856 53.926 52.037 0.057 0.000 0.610 75 A CB -0.150 18.925 19.000 0.125 0.000 0.837 75 A HN 0.181 nan 8.150 nan 0.000 0.444 76 V N -4.858 115.059 119.914 0.004 0.000 3.502 76 V HA 0.599 4.722 4.120 0.005 0.000 0.288 76 V C 0.935 177.011 176.094 -0.029 0.000 1.461 76 V CA 0.572 62.871 62.300 -0.001 0.000 1.029 76 V CB -0.742 31.082 31.823 0.001 0.000 0.843 76 V HN 1.826 nan 8.190 nan 0.000 0.438 77 G N 0.465 109.238 108.800 -0.044 0.000 2.582 77 G HA2 0.175 4.138 3.960 0.005 0.000 0.222 77 G HA3 0.175 4.138 3.960 0.005 0.000 0.222 77 G C 0.714 175.579 174.900 -0.059 0.000 1.311 77 G CA -0.104 44.973 45.100 -0.039 0.000 0.915 77 G HN 1.341 nan 8.290 nan 0.000 0.528 78 A N -0.805 121.989 122.820 -0.043 0.000 1.929 78 A HA 0.575 4.898 4.320 0.005 0.000 0.216 78 A C 1.714 179.267 177.584 -0.052 0.000 1.176 78 A CA 2.535 54.543 52.037 -0.048 0.000 0.628 78 A CB -0.525 18.453 19.000 -0.036 0.000 0.816 78 A HN 2.475 nan 8.150 nan 0.000 0.444 79 G N -2.507 106.271 108.800 -0.037 0.000 2.866 79 G HA2 0.416 4.379 3.960 0.005 0.000 0.289 79 G HA3 0.416 4.379 3.960 0.005 0.000 0.289 79 G C 0.673 175.571 174.900 -0.003 0.000 1.396 79 G CA 0.682 45.770 45.100 -0.020 0.000 0.848 79 G HN 0.499 nan 8.290 nan 0.000 0.515 80 S N -1.824 113.892 115.700 0.028 0.000 2.425 80 S HA 0.300 4.773 4.470 0.005 0.000 0.225 80 S C 1.966 176.577 174.600 0.019 0.000 1.024 80 S CA 1.354 59.586 58.200 0.052 0.000 0.951 80 S CB -0.143 63.113 63.200 0.094 0.000 0.796 80 S HN 2.606 nan 8.310 nan 0.000 0.498 81 G N 0.061 108.864 108.800 0.005 0.000 2.162 81 G HA2 0.134 4.097 3.960 0.005 0.000 0.260 81 G HA3 0.134 4.097 3.960 0.005 0.000 0.260 81 G C 0.474 175.367 174.900 -0.013 0.000 0.976 81 G CA -0.009 45.090 45.100 -0.003 0.000 0.655 81 G HN 1.563 nan 8.290 nan 0.000 0.533 82 G N -1.958 106.826 108.800 -0.026 0.000 2.488 82 G HA2 0.789 4.752 3.960 0.005 0.000 0.301 82 G HA3 0.789 4.752 3.960 0.005 0.000 0.301 82 G C -0.091 174.756 174.900 -0.088 0.000 1.339 82 G CA 0.677 45.749 45.100 -0.047 0.000 0.803 82 G HN 1.471 nan 8.290 nan 0.000 0.482 83 T N -1.156 113.333 114.554 -0.109 0.000 2.766 83 T HA 0.322 4.675 4.350 0.005 0.000 0.295 83 T C 1.418 175.983 174.700 -0.225 0.000 1.024 83 T CA -0.288 61.700 62.100 -0.186 0.000 1.018 83 T CB 1.176 69.929 68.868 -0.193 0.000 1.002 83 T HN 0.425 nan 8.240 nan 0.000 0.532 84 R N 0.789 121.090 120.500 -0.332 0.000 2.105 84 R HA -0.106 4.237 4.340 0.005 0.000 0.239 84 R C 2.296 178.497 176.300 -0.164 0.000 1.135 84 R CA 1.562 57.492 56.100 -0.284 0.000 0.967 84 R CB -1.198 28.903 30.300 -0.333 0.000 0.861 84 R HN 0.843 nan 8.270 nan 0.000 0.442 85 N N 0.512 119.115 118.700 -0.163 0.000 2.171 85 N HA -0.059 4.684 4.740 0.005 0.000 0.184 85 N C 0.087 175.544 175.510 -0.087 0.000 1.021 85 N CA 0.592 53.576 53.050 -0.109 0.000 0.854 85 N CB 0.239 38.649 38.487 -0.128 0.000 0.994 85 N HN 0.069 nan 8.380 nan 0.000 0.426 86 I N 1.517 122.031 120.570 -0.093 0.000 2.479 86 I HA 0.063 4.236 4.170 0.005 0.000 0.279 86 I C 0.424 176.508 176.117 -0.056 0.000 1.102 86 I CA -0.277 60.986 61.300 -0.061 0.000 1.196 86 I CB 0.999 38.970 38.000 -0.048 0.000 1.427 86 I HN 0.194 nan 8.210 nan 0.000 0.503 87 S N 2.232 117.903 115.700 -0.047 0.000 2.929 87 S HA -0.196 4.277 4.470 0.005 0.000 0.271 87 S C 1.180 175.758 174.600 -0.038 0.000 1.295 87 S CA 0.906 59.087 58.200 -0.032 0.000 1.277 87 S CB -1.966 61.224 63.200 -0.018 0.000 1.557 87 S HN 0.799 nan 8.310 nan 0.000 0.666 88 G N 0.346 109.098 108.800 -0.081 0.000 3.189 88 G HA2 0.413 4.376 3.960 0.005 0.000 0.225 88 G HA3 0.413 4.376 3.960 0.005 0.000 0.225 88 G C 0.140 174.902 174.900 -0.229 0.000 1.159 88 G CA 0.531 45.559 45.100 -0.119 0.000 0.763 88 G HN 0.623 nan 8.290 nan 0.000 0.549 89 T N 1.644 116.104 114.554 -0.157 0.000 2.728 89 T HA 0.489 4.842 4.350 0.005 0.000 0.296 89 T C 0.350 175.068 174.700 0.031 0.000 0.940 89 T CA -0.007 62.010 62.100 -0.138 0.000 1.013 89 T CB 1.238 70.064 68.868 -0.071 0.000 0.912 89 T HN 0.305 nan 8.240 nan 0.000 0.484 90 T N -0.196 114.489 114.554 0.218 0.000 2.916 90 T HA 0.684 5.037 4.350 0.005 0.000 0.292 90 T C 1.577 176.429 174.700 0.252 0.000 1.064 90 T CA -0.424 61.852 62.100 0.293 0.000 1.011 90 T CB 1.455 70.579 68.868 0.426 0.000 1.152 90 T HN 0.331 nan 8.240 nan 0.000 0.510 91 A N 0.256 123.142 122.820 0.110 0.000 1.986 91 A HA -0.021 4.302 4.320 0.005 0.000 0.220 91 A C 1.848 179.375 177.584 -0.096 0.000 1.171 91 A CA 1.524 53.533 52.037 -0.047 0.000 0.640 91 A CB -1.452 17.436 19.000 -0.188 0.000 0.811 91 A HN 0.899 nan 8.150 nan 0.000 0.451 92 Y N -0.693 119.605 120.300 -0.003 0.000 2.242 92 Y HA -0.209 4.344 4.550 0.005 0.000 0.291 92 Y C 2.509 178.326 175.900 -0.138 0.000 1.137 92 Y CA 1.923 59.962 58.100 -0.102 0.000 1.181 92 Y CB -0.616 37.734 38.460 -0.184 0.000 0.989 92 Y HN 0.520 nan 8.280 nan 0.000 0.527 93 H N -1.068 118.097 119.070 0.157 0.000 2.363 93 H HA -0.066 4.493 4.556 0.006 0.000 0.301 93 H C 2.311 177.667 175.328 0.048 0.000 1.074 93 H CA 1.578 57.681 56.048 0.092 0.000 1.354 93 H CB -0.135 29.675 29.762 0.079 0.000 1.397 93 H HN 0.121 nan 8.280 nan 0.000 0.516 94 R N 1.169 121.762 120.500 0.154 0.000 2.073 94 R HA -0.079 4.265 4.340 0.005 0.000 0.234 94 R C 2.060 178.370 176.300 0.017 0.000 1.134 94 R CA 1.274 57.415 56.100 0.068 0.000 0.952 94 R CB 0.048 30.373 30.300 0.041 0.000 0.850 94 R HN 0.251 nan 8.270 nan 0.000 0.433 95 R N 0.249 120.742 120.500 -0.012 0.000 2.096 95 R HA -0.142 4.201 4.340 0.005 0.000 0.235 95 R C 2.338 178.613 176.300 -0.041 0.000 1.127 95 R CA 1.228 57.302 56.100 -0.044 0.000 0.968 95 R CB -0.464 29.786 30.300 -0.083 0.000 0.861 95 R HN 0.207 nan 8.270 nan 0.000 0.440 96 L N 1.726 122.937 121.223 -0.020 0.000 1.994 96 L HA -0.164 4.179 4.340 0.005 0.000 0.208 96 L C 1.757 178.591 176.870 -0.060 0.000 1.071 96 L CA 1.849 56.664 54.840 -0.041 0.000 0.745 96 L CB -0.430 41.621 42.059 -0.013 0.000 0.892 96 L HN 0.100 nan 8.230 nan 0.000 0.431 97 E N -0.501 119.692 120.200 -0.012 0.000 2.085 97 E HA -0.237 4.117 4.350 0.005 0.000 0.194 97 E C 2.158 178.728 176.600 -0.051 0.000 0.994 97 E CA 1.213 57.601 56.400 -0.019 0.000 0.801 97 E CB -0.339 29.379 29.700 0.030 0.000 0.743 97 E HN 0.664 nan 8.360 nan 0.000 0.453 98 A N 1.173 123.967 122.820 -0.043 0.000 1.902 98 A HA -0.250 4.073 4.320 0.005 0.000 0.217 98 A C 2.069 179.604 177.584 -0.082 0.000 1.181 98 A CA 1.723 53.729 52.037 -0.052 0.000 0.623 98 A CB -0.408 18.566 19.000 -0.043 0.000 0.818 98 A HN 0.156 nan 8.150 nan 0.000 0.443 99 E N 0.154 120.291 120.200 -0.104 0.000 2.077 99 E HA -0.146 4.207 4.350 0.005 0.000 0.193 99 E C 1.706 178.187 176.600 -0.197 0.000 0.989 99 E CA 1.480 57.795 56.400 -0.141 0.000 0.800 99 E CB -0.338 29.270 29.700 -0.153 0.000 0.746 99 E HN 0.654 nan 8.360 nan 0.000 0.452 100 I N 0.179 120.606 120.570 -0.238 0.000 2.202 100 I HA -0.254 3.919 4.170 0.005 0.000 0.242 100 I C 2.390 178.395 176.117 -0.186 0.000 1.091 100 I CA 0.996 62.094 61.300 -0.338 0.000 1.368 100 I CB -0.421 37.269 38.000 -0.518 0.000 1.058 100 I HN 0.194 nan 8.210 nan 0.000 0.410 101 A N 1.007 123.764 122.820 -0.105 0.000 1.883 101 A HA -0.188 4.135 4.320 0.005 0.000 0.217 101 A C 2.443 180.002 177.584 -0.042 0.000 1.186 101 A CA 2.141 54.162 52.037 -0.028 0.000 0.624 101 A CB -1.579 17.412 19.000 -0.015 0.000 0.822 101 A HN 0.474 nan 8.150 nan 0.000 0.444 102 G N -0.351 108.401 108.800 -0.080 0.000 2.440 102 G HA2 -0.172 3.791 3.960 0.005 0.000 0.218 102 G HA3 -0.172 3.791 3.960 0.005 0.000 0.218 102 G C 1.494 176.314 174.900 -0.133 0.000 1.154 102 G CA 1.223 46.271 45.100 -0.087 0.000 0.767 102 G HN 0.501 nan 8.290 nan 0.000 0.552 103 L N 0.219 121.312 121.223 -0.218 0.000 2.013 103 L HA -0.099 4.244 4.340 0.005 0.000 0.212 103 L C 2.231 178.832 176.870 -0.448 0.000 1.073 103 L CA 1.834 56.462 54.840 -0.354 0.000 0.753 103 L CB -0.491 41.266 42.059 -0.503 0.000 0.890 103 L HN 0.323 nan 8.230 nan 0.000 0.432 104 H N -0.193 118.748 119.070 -0.216 0.000 2.526 104 H HA 0.177 4.737 4.556 0.006 0.000 0.274 104 H C 0.285 175.543 175.328 -0.118 0.000 0.999 104 H CA 0.341 56.200 56.048 -0.315 0.000 1.157 104 H CB -0.020 29.436 29.762 -0.510 0.000 1.407 104 H HN 0.509 nan 8.280 nan 0.000 0.568 105 Q N 0.742 120.543 119.800 0.003 0.000 2.434 105 Q HA -0.173 4.171 4.340 0.005 0.000 0.299 105 Q C -0.356 175.696 176.000 0.088 0.000 1.286 105 Q CA 0.699 56.526 55.803 0.040 0.000 0.872 105 Q CB -0.509 28.260 28.738 0.051 0.000 1.193 105 Q HN 0.223 nan 8.270 nan 0.000 0.466 106 K N -0.145 120.309 120.400 0.090 0.000 2.221 106 K HA 0.272 4.596 4.320 0.005 0.000 0.243 106 K C 0.856 177.495 176.600 0.064 0.000 0.968 106 K CA -0.536 55.815 56.287 0.106 0.000 0.846 106 K CB 0.874 33.465 32.500 0.151 0.000 1.141 106 K HN 0.108 nan 8.250 nan 0.000 0.434 107 E N 0.491 120.728 120.200 0.062 0.000 2.110 107 E HA -0.099 4.254 4.350 0.005 0.000 0.193 107 E C 0.179 176.798 176.600 0.031 0.000 0.988 107 E CA 0.942 57.366 56.400 0.041 0.000 0.804 107 E CB 0.231 29.955 29.700 0.041 0.000 0.745 107 E HN 0.554 nan 8.360 nan 0.000 0.458 108 A N -0.148 122.697 122.820 0.042 0.000 2.593 108 A HA 0.791 5.114 4.320 0.005 0.000 0.290 108 A C -1.591 176.021 177.584 0.047 0.000 1.126 108 A CA -0.141 51.915 52.037 0.032 0.000 0.695 108 A CB 1.876 20.890 19.000 0.025 0.000 1.290 108 A HN 0.089 nan 8.150 nan 0.000 0.414 109 A N -0.529 122.313 122.820 0.036 0.000 2.594 109 A HA 0.770 5.093 4.320 0.005 0.000 0.295 109 A C -2.102 175.521 177.584 0.065 0.000 1.071 109 A CA -0.367 51.708 52.037 0.063 0.000 0.685 109 A CB 1.499 20.507 19.000 0.014 0.000 1.285 109 A HN 1.926 nan 8.150 nan 0.000 0.405 110 L N 1.698 123.003 121.223 0.137 0.000 2.439 110 L HA 0.664 5.007 4.340 0.005 0.000 0.270 110 L C -0.457 176.566 176.870 0.255 0.000 0.972 110 L CA -0.532 54.365 54.840 0.096 0.000 0.836 110 L CB 1.887 43.927 42.059 -0.031 0.000 1.255 110 L HN 1.157 nan 8.230 nan 0.000 0.404 111 V N 1.940 121.982 119.914 0.213 0.000 2.567 111 V HA 0.677 4.800 4.120 0.005 0.000 0.289 111 V C -0.649 175.569 176.094 0.207 0.000 1.049 111 V CA -0.081 62.407 62.300 0.313 0.000 0.969 111 V CB 1.267 33.256 31.823 0.277 0.000 0.995 111 V HN 0.579 nan 8.190 nan 0.000 0.471 112 F N 1.738 121.838 119.950 0.249 0.000 2.631 112 F HA 0.551 5.081 4.527 0.005 0.000 0.328 112 F C 1.691 177.572 175.800 0.134 0.000 1.067 112 F CA -0.466 57.658 58.000 0.206 0.000 0.969 112 F CB 1.983 41.095 39.000 0.187 0.000 1.332 112 F HN 0.513 nan 8.300 nan 0.000 0.490 113 S N -0.216 115.675 115.700 0.318 0.000 2.419 113 S HA -0.060 4.413 4.470 0.005 0.000 0.235 113 S C 0.293 174.916 174.600 0.039 0.000 1.019 113 S CA 1.286 59.618 58.200 0.220 0.000 0.982 113 S CB -0.378 62.956 63.200 0.225 0.000 0.789 113 S HN 0.630 nan 8.310 nan 0.000 0.490 114 S N -1.550 114.183 115.700 0.055 0.000 2.615 114 S HA 0.741 5.215 4.470 0.005 0.000 0.269 114 S C 0.381 174.965 174.600 -0.026 0.000 1.161 114 S CA -0.366 57.764 58.200 -0.115 0.000 0.817 114 S CB 1.273 64.398 63.200 -0.125 0.000 1.131 114 S HN 0.079 nan 8.310 nan 0.000 0.467 115 A N 0.293 123.056 122.820 -0.096 0.000 2.015 115 A HA 0.066 4.389 4.320 0.005 0.000 0.219 115 A C 1.722 179.250 177.584 -0.094 0.000 1.163 115 A CA 1.518 53.470 52.037 -0.142 0.000 0.646 115 A CB -1.246 17.632 19.000 -0.203 0.000 0.806 115 A HN 1.027 nan 8.150 nan 0.000 0.448 116 Y N 1.765 122.003 120.300 -0.103 0.000 2.097 116 Y HA -0.276 4.277 4.550 0.005 0.000 0.282 116 Y C 2.178 178.039 175.900 -0.066 0.000 1.152 116 Y CA 2.326 60.410 58.100 -0.026 0.000 1.136 116 Y CB -0.281 38.192 38.460 0.023 0.000 0.975 116 Y HN 0.347 nan 8.280 nan 0.000 0.498 117 N N 0.407 119.230 118.700 0.204 0.000 2.166 117 N HA -0.166 4.578 4.740 0.005 0.000 0.186 117 N C 2.004 177.332 175.510 -0.304 0.000 1.019 117 N CA 1.362 54.472 53.050 0.100 0.000 0.856 117 N CB -0.868 37.758 38.487 0.232 0.000 0.993 117 N HN 0.525 nan 8.380 nan 0.000 0.426 118 A N 1.812 124.274 122.820 -0.598 0.000 1.865 118 A HA -0.186 4.137 4.320 0.005 0.000 0.217 118 A C 2.124 179.353 177.584 -0.591 0.000 1.191 118 A CA 1.596 52.921 52.037 -1.186 0.000 0.623 118 A CB -0.591 18.007 19.000 -0.670 0.000 0.826 118 A HN 0.235 nan 8.150 nan 0.000 0.444 119 N N 0.051 118.564 118.700 -0.311 0.000 2.084 119 N HA -0.147 4.596 4.740 0.005 0.000 0.190 119 N C 1.637 177.012 175.510 -0.225 0.000 1.030 119 N CA 1.472 54.415 53.050 -0.178 0.000 0.849 119 N CB -0.572 37.807 38.487 -0.180 0.000 1.012 119 N HN 0.637 nan 8.380 nan 0.000 0.423 120 D N 0.592 120.837 120.400 -0.258 0.000 2.104 120 D HA -0.111 4.532 4.640 0.005 0.000 0.194 120 D C 1.597 177.850 176.300 -0.079 0.000 0.994 120 D CA 1.324 55.216 54.000 -0.181 0.000 0.830 120 D CB 0.208 40.933 40.800 -0.126 0.000 0.959 120 D HN 0.198 nan 8.370 nan 0.000 0.452 121 A N 0.030 122.817 122.820 -0.054 0.000 1.898 121 A HA -0.103 4.220 4.320 0.005 0.000 0.216 121 A C 2.422 180.045 177.584 0.066 0.000 1.181 121 A CA 2.054 54.133 52.037 0.071 0.000 0.620 121 A CB -0.813 18.326 19.000 0.231 0.000 0.819 121 A HN 0.300 nan 8.150 nan 0.000 0.442 122 T N 0.457 115.005 114.554 -0.010 0.000 2.701 122 T HA -0.040 4.313 4.350 0.005 0.000 0.263 122 T C 1.862 176.570 174.700 0.013 0.000 1.040 122 T CA 1.421 63.558 62.100 0.063 0.000 1.147 122 T CB -0.391 68.548 68.868 0.119 0.000 0.865 122 T HN 0.325 nan 8.240 nan 0.000 0.426 123 L N 1.583 122.747 121.223 -0.098 0.000 2.046 123 L HA -0.132 4.212 4.340 0.005 0.000 0.208 123 L C 2.958 179.779 176.870 -0.081 0.000 1.077 123 L CA 1.549 56.287 54.840 -0.171 0.000 0.747 123 L CB -0.709 41.165 42.059 -0.310 0.000 0.896 123 L HN 0.390 nan 8.230 nan 0.000 0.432 124 S N -1.730 113.938 115.700 -0.053 0.000 2.383 124 S HA -0.165 4.308 4.470 0.005 0.000 0.227 124 S C 1.915 176.515 174.600 -0.000 0.000 1.026 124 S CA 1.583 59.771 58.200 -0.021 0.000 0.981 124 S CB -0.683 62.516 63.200 -0.002 0.000 0.818 124 S HN 0.352 nan 8.310 nan 0.000 0.472 125 T N 2.653 117.220 114.554 0.021 0.000 2.904 125 T HA 0.211 4.564 4.350 0.005 0.000 0.267 125 T C 1.665 176.336 174.700 -0.049 0.000 1.059 125 T CA 1.035 63.146 62.100 0.018 0.000 1.137 125 T CB -0.470 68.447 68.868 0.081 0.000 0.879 125 T HN 0.287 nan 8.240 nan 0.000 0.467 126 L N 0.600 121.812 121.223 -0.019 0.000 2.079 126 L HA -0.108 4.235 4.340 0.005 0.000 0.210 126 L C 2.818 179.692 176.870 0.007 0.000 1.081 126 L CA 1.370 56.206 54.840 -0.006 0.000 0.752 126 L CB -0.433 41.705 42.059 0.133 0.000 0.896 126 L HN 0.159 nan 8.230 nan 0.000 0.433 127 R N -0.876 119.630 120.500 0.009 0.000 2.120 127 R HA -0.121 4.223 4.340 0.005 0.000 0.234 127 R C 2.185 178.460 176.300 -0.041 0.000 1.123 127 R CA 1.173 57.279 56.100 0.010 0.000 0.975 127 R CB -0.405 29.892 30.300 -0.004 0.000 0.866 127 R HN 0.229 nan 8.270 nan 0.000 0.446 128 V N 1.349 121.205 119.914 -0.097 0.000 2.323 128 V HA -0.189 3.934 4.120 0.005 0.000 0.244 128 V C 2.264 178.190 176.094 -0.280 0.000 1.041 128 V CA 1.518 63.722 62.300 -0.161 0.000 1.025 128 V CB -0.360 31.360 31.823 -0.171 0.000 0.656 128 V HN 0.264 nan 8.190 nan 0.000 0.451 129 L N -1.330 119.651 121.223 -0.404 0.000 2.141 129 L HA -0.055 4.288 4.340 0.005 0.000 0.209 129 L C 0.577 177.066 176.870 -0.635 0.000 1.094 129 L CA 1.279 55.738 54.840 -0.635 0.000 0.763 129 L CB -0.195 41.355 42.059 -0.848 0.000 0.908 129 L HN 0.296 nan 8.230 nan 0.000 0.437 130 F N -0.308 119.606 119.950 -0.060 0.000 2.449 130 F HA 0.379 4.909 4.527 0.005 0.000 0.344 130 F C -2.261 173.521 175.800 -0.030 0.000 1.180 130 F CA -3.462 54.519 58.000 -0.032 0.000 1.209 130 F CB -0.214 38.780 39.000 -0.010 0.000 1.440 130 F HN -0.271 nan 8.300 nan 0.000 0.526 131 P HA 0.178 nan 4.420 nan 0.000 0.262 131 P C 0.983 178.323 177.300 0.067 0.000 1.182 131 P CA 0.997 64.127 63.100 0.050 0.000 0.761 131 P CB 0.745 32.457 31.700 0.020 0.000 0.795 132 G N 1.758 110.584 108.800 0.045 0.000 2.176 132 G HA2 -0.268 3.695 3.960 0.005 0.000 0.253 132 G HA3 -0.268 3.695 3.960 0.005 0.000 0.253 132 G C -0.046 174.878 174.900 0.038 0.000 0.979 132 G CA -0.266 44.855 45.100 0.036 0.000 0.641 132 G HN 0.615 nan 8.290 nan 0.000 0.530 133 L N 1.518 122.779 121.223 0.063 0.000 2.628 133 L HA 0.413 4.756 4.340 0.005 0.000 0.274 133 L C 0.627 177.500 176.870 0.004 0.000 1.209 133 L CA 0.409 55.286 54.840 0.062 0.000 0.930 133 L CB 0.172 42.300 42.059 0.114 0.000 1.183 133 L HN 0.220 nan 8.230 nan 0.000 0.492 134 I N 6.982 127.545 120.570 -0.012 0.000 2.312 134 I HA 0.271 4.444 4.170 0.005 0.000 0.290 134 I C -0.112 175.901 176.117 -0.173 0.000 1.008 134 I CA -0.294 60.931 61.300 -0.125 0.000 1.226 134 I CB 0.803 38.720 38.000 -0.138 0.000 1.371 134 I HN 0.495 nan 8.210 nan 0.000 0.468 135 I N 6.956 127.388 120.570 -0.229 0.000 2.315 135 I HA 0.199 4.372 4.170 0.005 0.000 0.291 135 I C -0.810 175.123 176.117 -0.306 0.000 1.006 135 I CA -0.479 60.725 61.300 -0.160 0.000 1.265 135 I CB 0.562 38.502 38.000 -0.099 0.000 1.387 135 I HN 0.394 nan 8.210 nan 0.000 0.475 136 Y N 4.784 125.110 120.300 0.043 0.000 2.367 136 Y HA 0.354 4.908 4.550 0.006 0.000 0.342 136 Y C 0.550 176.583 175.900 0.221 0.000 0.979 136 Y CA -0.193 57.976 58.100 0.114 0.000 1.161 136 Y CB 1.569 40.069 38.460 0.066 0.000 1.155 136 Y HN 0.433 nan 8.280 nan 0.000 0.503 137 S N 3.221 119.064 115.700 0.237 0.000 2.532 137 S HA 0.179 4.652 4.470 0.005 0.000 0.299 137 S C -0.943 173.379 174.600 -0.463 0.000 1.105 137 S CA -0.962 57.257 58.200 0.031 0.000 1.018 137 S CB 0.659 63.830 63.200 -0.048 0.000 1.021 137 S HN 0.767 nan 8.310 nan 0.000 0.483 138 D N 2.779 122.768 120.400 -0.685 0.000 2.488 138 D HA -0.016 4.627 4.640 0.005 0.000 0.238 138 D C 1.414 177.454 176.300 -0.432 0.000 1.138 138 D CA 0.446 53.838 54.000 -1.013 0.000 0.873 138 D CB 1.114 41.767 40.800 -0.244 0.000 1.183 138 D HN 0.678 nan 8.370 nan 0.000 0.458 139 S N 3.336 118.805 115.700 -0.385 0.000 2.447 139 S HA -0.115 4.358 4.470 0.005 0.000 0.233 139 S C 1.684 176.226 174.600 -0.096 0.000 1.006 139 S CA 0.456 58.554 58.200 -0.169 0.000 0.957 139 S CB -0.034 63.109 63.200 -0.095 0.000 0.773 139 S HN 0.597 nan 8.310 nan 0.000 0.507 140 L N 1.319 122.503 121.223 -0.064 0.000 2.872 140 L HA 0.328 4.671 4.340 0.005 0.000 0.245 140 L C -0.050 176.914 176.870 0.157 0.000 1.211 140 L CA -0.497 54.319 54.840 -0.042 0.000 1.013 140 L CB -0.421 41.454 42.059 -0.307 0.000 1.326 140 L HN 0.152 nan 8.230 nan 0.000 0.525 141 N N 0.541 119.327 118.700 0.143 0.000 2.441 141 N HA -0.052 4.691 4.740 0.005 0.000 0.251 141 N C 0.253 175.825 175.510 0.105 0.000 1.242 141 N CA 0.257 53.408 53.050 0.169 0.000 0.898 141 N CB 0.370 38.902 38.487 0.076 0.000 1.100 141 N HN 0.179 nan 8.380 nan 0.000 0.443 142 H N 0.946 120.022 119.070 0.010 0.000 2.929 142 H HA -0.051 4.508 4.556 0.005 0.000 0.358 142 H C 0.924 176.214 175.328 -0.063 0.000 1.111 142 H CA 0.444 56.479 56.048 -0.021 0.000 1.409 142 H CB 0.815 30.563 29.762 -0.023 0.000 1.373 142 H HN 0.654 nan 8.280 nan 0.000 0.610 143 A N 3.360 125.857 122.820 -0.538 0.000 1.917 143 A HA -0.263 4.060 4.320 0.005 0.000 0.219 143 A C 2.597 179.994 177.584 -0.312 0.000 1.182 143 A CA 2.300 54.121 52.037 -0.360 0.000 0.633 143 A CB -1.017 17.783 19.000 -0.335 0.000 0.819 143 A HN 0.847 nan 8.150 nan 0.000 0.448 144 S N -0.291 115.161 115.700 -0.414 0.000 2.370 144 S HA -0.239 4.234 4.470 0.005 0.000 0.226 144 S C 2.008 176.365 174.600 -0.406 0.000 1.033 144 S CA 1.948 59.705 58.200 -0.739 0.000 1.011 144 S CB -0.643 62.171 63.200 -0.643 0.000 0.852 144 S HN 0.534 nan 8.310 nan 0.000 0.457 145 M N 0.988 120.467 119.600 -0.203 0.000 2.099 145 M HA 0.071 4.554 4.480 0.005 0.000 0.262 145 M C 2.304 178.501 176.300 -0.172 0.000 1.067 145 M CA 1.394 56.587 55.300 -0.179 0.000 1.124 145 M CB -0.569 31.973 32.600 -0.096 0.000 1.353 145 M HN 0.266 nan 8.290 nan 0.000 0.410 146 I N 0.154 120.640 120.570 -0.140 0.000 2.163 146 I HA -0.259 3.914 4.170 0.005 0.000 0.243 146 I C 2.404 178.454 176.117 -0.111 0.000 1.085 146 I CA 1.483 62.714 61.300 -0.114 0.000 1.347 146 I CB -1.104 36.837 38.000 -0.098 0.000 1.044 146 I HN 0.364 nan 8.210 nan 0.000 0.408 147 E N 1.019 121.142 120.200 -0.127 0.000 2.077 147 E HA -0.166 4.187 4.350 0.005 0.000 0.193 147 E C 2.256 178.801 176.600 -0.093 0.000 0.989 147 E CA 1.503 57.849 56.400 -0.090 0.000 0.800 147 E CB -0.440 29.215 29.700 -0.075 0.000 0.746 147 E HN 0.572 nan 8.360 nan 0.000 0.452 148 G N 1.053 109.766 108.800 -0.145 0.000 2.408 148 G HA2 -0.197 3.766 3.960 0.005 0.000 0.217 148 G HA3 -0.197 3.766 3.960 0.005 0.000 0.217 148 G C 1.760 176.594 174.900 -0.110 0.000 1.150 148 G CA 0.484 45.507 45.100 -0.127 0.000 0.776 148 G HN 0.172 nan 8.290 nan 0.000 0.542 149 I N 0.220 120.714 120.570 -0.126 0.000 2.202 149 I HA -0.115 4.058 4.170 0.005 0.000 0.242 149 I C 2.685 178.755 176.117 -0.077 0.000 1.091 149 I CA 1.207 62.442 61.300 -0.109 0.000 1.368 149 I CB -0.057 37.872 38.000 -0.118 0.000 1.058 149 I HN 0.081 nan 8.210 nan 0.000 0.410 150 K N 0.100 120.460 120.400 -0.066 0.000 2.296 150 K HA -0.096 4.227 4.320 0.005 0.000 0.200 150 K C 2.060 178.642 176.600 -0.030 0.000 1.048 150 K CA 0.332 56.592 56.287 -0.045 0.000 0.966 150 K CB -0.070 32.407 32.500 -0.039 0.000 0.754 150 K HN 0.200 nan 8.250 nan 0.000 0.466 151 R N 1.536 122.019 120.500 -0.029 0.000 2.132 151 R HA -0.119 4.224 4.340 0.005 0.000 0.233 151 R C 0.213 176.509 176.300 -0.005 0.000 1.125 151 R CA 1.586 57.679 56.100 -0.011 0.000 0.914 151 R CB -0.058 30.237 30.300 -0.009 0.000 0.845 151 R HN 0.070 nan 8.270 nan 0.000 0.431 152 N N 0.366 119.061 118.700 -0.009 0.000 2.529 152 N HA 0.191 4.934 4.740 0.005 0.000 0.278 152 N C -1.014 174.487 175.510 -0.014 0.000 1.146 152 N CA 0.395 53.442 53.050 -0.006 0.000 0.980 152 N CB 1.555 40.039 38.487 -0.005 0.000 1.124 152 N HN 0.453 nan 8.380 nan 0.000 0.458 153 A N 0.881 123.695 122.820 -0.010 0.000 2.511 153 A HA 0.564 4.887 4.320 0.005 0.000 0.242 153 A C 0.827 178.400 177.584 -0.018 0.000 1.069 153 A CA 0.593 52.622 52.037 -0.014 0.000 0.763 153 A CB -0.269 18.726 19.000 -0.008 0.000 1.001 153 A HN 0.758 nan 8.150 nan 0.000 0.498 154 G N 1.702 110.487 108.800 -0.026 0.000 2.328 154 G HA2 0.472 4.435 3.960 0.005 0.000 0.299 154 G HA3 0.472 4.435 3.960 0.005 0.000 0.299 154 G C -3.437 171.434 174.900 -0.049 0.000 1.435 154 G CA -0.642 44.439 45.100 -0.031 0.000 0.865 154 G HN 0.663 nan 8.290 nan 0.000 0.601 155 P HA 0.418 nan 4.420 nan 0.000 0.271 155 P C -0.748 176.467 177.300 -0.142 0.000 1.220 155 P CA 0.076 63.121 63.100 -0.090 0.000 0.768 155 P CB 0.987 32.633 31.700 -0.090 0.000 0.848 156 K N 1.894 122.203 120.400 -0.152 0.000 2.469 156 K HA 0.747 5.071 4.320 0.005 0.000 0.254 156 K C -0.529 175.949 176.600 -0.204 0.000 0.939 156 K CA -0.919 55.252 56.287 -0.193 0.000 0.812 156 K CB 2.094 34.517 32.500 -0.128 0.000 1.301 156 K HN 0.074 nan 8.250 nan 0.000 0.433 157 R N 2.743 123.084 120.500 -0.265 0.000 2.532 157 R HA 0.447 4.790 4.340 0.005 0.000 0.297 157 R C -0.802 175.468 176.300 -0.050 0.000 0.984 157 R CA -0.654 55.345 56.100 -0.167 0.000 0.884 157 R CB 1.230 31.386 30.300 -0.240 0.000 1.182 157 R HN 0.746 nan 8.270 nan 0.000 0.442 158 I N 4.911 125.460 120.570 -0.035 0.000 2.315 158 I HA 0.300 4.473 4.170 0.005 0.000 0.291 158 I C 0.228 176.309 176.117 -0.060 0.000 1.006 158 I CA -0.750 60.515 61.300 -0.059 0.000 1.265 158 I CB 0.459 38.421 38.000 -0.063 0.000 1.387 158 I HN 0.422 nan 8.210 nan 0.000 0.475 159 F N 4.795 124.654 119.950 -0.151 0.000 2.425 159 F HA 0.619 5.149 4.527 0.005 0.000 0.331 159 F C 0.569 176.325 175.800 -0.073 0.000 1.085 159 F CA -1.141 56.662 58.000 -0.328 0.000 1.028 159 F CB 0.564 39.377 39.000 -0.311 0.000 1.177 159 F HN 0.321 nan 8.300 nan 0.000 0.487 160 R N 1.480 122.156 120.500 0.295 0.000 2.585 160 R HA -0.056 4.288 4.340 0.005 0.000 0.275 160 R C -0.314 176.087 176.300 0.167 0.000 1.018 160 R CA -0.129 56.122 56.100 0.252 0.000 1.072 160 R CB -0.074 30.414 30.300 0.312 0.000 0.953 160 R HN 0.847 nan 8.270 nan 0.000 0.419 161 H N 3.880 122.917 119.070 -0.055 0.000 3.214 161 H HA -0.155 4.405 4.556 0.005 0.000 0.291 161 H C 0.303 175.601 175.328 -0.050 0.000 0.926 161 H CA 1.163 57.120 56.048 -0.152 0.000 1.409 161 H CB 0.035 29.664 29.762 -0.222 0.000 1.406 161 H HN 0.580 nan 8.280 nan 0.000 0.561 162 N N 2.064 120.515 118.700 -0.416 0.000 2.815 162 N HA -0.253 4.490 4.740 0.005 0.000 0.247 162 N C -0.883 174.605 175.510 -0.036 0.000 1.030 162 N CA 1.438 54.329 53.050 -0.265 0.000 0.881 162 N CB -1.001 37.183 38.487 -0.506 0.000 1.134 162 N HN 0.722 nan 8.380 nan 0.000 0.582 163 D N 0.817 121.286 120.400 0.115 0.000 2.468 163 D HA 0.275 4.918 4.640 0.005 0.000 0.218 163 D C 1.275 177.582 176.300 0.011 0.000 1.155 163 D CA -0.190 53.870 54.000 0.100 0.000 0.924 163 D CB 0.534 41.455 40.800 0.202 0.000 1.029 163 D HN -0.071 nan 8.370 nan 0.000 0.515 164 V N 3.625 123.484 119.914 -0.091 0.000 2.343 164 V HA -0.237 3.887 4.120 0.005 0.000 0.247 164 V C 2.474 178.465 176.094 -0.172 0.000 1.051 164 V CA 2.013 64.189 62.300 -0.206 0.000 1.036 164 V CB -0.498 31.224 31.823 -0.168 0.000 0.654 164 V HN 0.615 nan 8.190 nan 0.000 0.451 165 A N -1.010 121.764 122.820 -0.075 0.000 1.902 165 A HA -0.303 4.021 4.320 0.005 0.000 0.217 165 A C 2.179 179.761 177.584 -0.002 0.000 1.181 165 A CA 2.179 54.191 52.037 -0.042 0.000 0.623 165 A CB -0.951 18.040 19.000 -0.015 0.000 0.818 165 A HN 0.741 nan 8.150 nan 0.000 0.443 166 H N -1.116 117.905 119.070 -0.081 0.000 2.321 166 H HA -0.145 4.414 4.556 0.005 0.000 0.300 166 H C 2.077 177.341 175.328 -0.107 0.000 1.087 166 H CA 1.444 57.465 56.048 -0.044 0.000 1.319 166 H CB -0.051 29.736 29.762 0.042 0.000 1.379 166 H HN 0.368 nan 8.280 nan 0.000 0.501 167 L N 1.463 122.533 121.223 -0.256 0.000 2.043 167 L HA -0.202 4.141 4.340 0.005 0.000 0.212 167 L C 2.563 179.145 176.870 -0.480 0.000 1.075 167 L CA 1.646 56.162 54.840 -0.540 0.000 0.752 167 L CB -0.715 40.756 42.059 -0.981 0.000 0.891 167 L HN 0.160 nan 8.230 nan 0.000 0.432 168 R N -0.637 119.637 120.500 -0.377 0.000 2.073 168 R HA -0.187 4.156 4.340 0.005 0.000 0.234 168 R C 2.308 178.427 176.300 -0.301 0.000 1.134 168 R CA 1.784 57.654 56.100 -0.384 0.000 0.952 168 R CB -0.256 29.934 30.300 -0.183 0.000 0.850 168 R HN 0.526 nan 8.270 nan 0.000 0.433 169 E N 0.236 120.358 120.200 -0.130 0.000 2.049 169 E HA -0.243 4.110 4.350 0.005 0.000 0.198 169 E C 2.012 178.580 176.600 -0.052 0.000 1.007 169 E CA 1.588 57.967 56.400 -0.034 0.000 0.809 169 E CB -0.071 29.678 29.700 0.080 0.000 0.749 169 E HN 0.278 nan 8.360 nan 0.000 0.450 170 L N 0.326 121.511 121.223 -0.063 0.000 2.027 170 L HA -0.165 4.178 4.340 0.005 0.000 0.206 170 L C 2.602 179.446 176.870 -0.043 0.000 1.074 170 L CA 0.853 55.697 54.840 0.007 0.000 0.745 170 L CB -0.282 41.824 42.059 0.078 0.000 0.898 170 L HN 0.238 nan 8.230 nan 0.000 0.433 171 I N -0.305 120.021 120.570 -0.407 0.000 2.315 171 I HA -0.267 3.906 4.170 0.005 0.000 0.248 171 I C 2.601 178.445 176.117 -0.454 0.000 1.117 171 I CA 1.194 62.076 61.300 -0.695 0.000 1.404 171 I CB 0.002 37.218 38.000 -1.306 0.000 1.071 171 I HN 0.203 nan 8.210 nan 0.000 0.419 172 A N 0.497 123.062 122.820 -0.426 0.000 1.972 172 A HA -0.116 4.207 4.320 0.005 0.000 0.219 172 A C 2.389 180.010 177.584 0.062 0.000 1.169 172 A CA 1.543 53.587 52.037 0.012 0.000 0.635 172 A CB -0.824 18.227 19.000 0.086 0.000 0.810 172 A HN 0.537 nan 8.150 nan 0.000 0.446 173 A N -0.606 122.225 122.820 0.018 0.000 2.066 173 A HA 0.041 4.364 4.320 0.005 0.000 0.218 173 A C 0.798 178.417 177.584 0.058 0.000 1.157 173 A CA 0.675 52.739 52.037 0.044 0.000 0.670 173 A CB -0.195 18.830 19.000 0.042 0.000 0.804 173 A HN 0.474 nan 8.150 nan 0.000 0.453 174 D N 0.263 120.708 120.400 0.073 0.000 2.348 174 D HA 0.189 4.832 4.640 0.005 0.000 0.249 174 D C -0.611 175.739 176.300 0.083 0.000 1.110 174 D CA -0.297 53.757 54.000 0.089 0.000 0.967 174 D CB 0.488 41.375 40.800 0.146 0.000 1.139 174 D HN 0.130 nan 8.370 nan 0.000 0.466 175 D N 0.721 121.162 120.400 0.069 0.000 2.451 175 D HA -0.008 4.635 4.640 0.005 0.000 0.254 175 D C -1.609 174.732 176.300 0.069 0.000 1.204 175 D CA -1.125 52.910 54.000 0.058 0.000 0.896 175 D CB 0.936 41.762 40.800 0.044 0.000 1.136 175 D HN -0.036 nan 8.370 nan 0.000 0.499 176 P HA -0.054 nan 4.420 nan 0.000 0.225 176 P C 0.746 178.074 177.300 0.046 0.000 1.148 176 P CA 0.785 63.926 63.100 0.068 0.000 0.779 176 P CB 0.175 31.904 31.700 0.049 0.000 0.780 177 A N -0.220 122.622 122.820 0.036 0.000 2.067 177 A HA 0.297 4.621 4.320 0.005 0.000 0.217 177 A C 1.408 179.009 177.584 0.028 0.000 1.156 177 A CA 0.523 52.576 52.037 0.026 0.000 0.683 177 A CB -1.098 17.915 19.000 0.022 0.000 0.808 177 A HN 0.251 nan 8.150 nan 0.000 0.455 178 A N 1.085 123.929 122.820 0.039 0.000 2.498 178 A HA 0.491 4.814 4.320 0.005 0.000 0.239 178 A C -2.335 175.269 177.584 0.032 0.000 1.068 178 A CA -1.001 51.059 52.037 0.040 0.000 0.766 178 A CB -0.389 18.640 19.000 0.049 0.000 1.003 178 A HN 0.261 nan 8.150 nan 0.000 0.497 179 P HA 0.328 nan 4.420 nan 0.000 0.271 179 P C -0.671 176.634 177.300 0.008 0.000 1.218 179 P CA 0.042 63.122 63.100 -0.033 0.000 0.780 179 P CB 0.532 32.204 31.700 -0.047 0.000 0.901 180 K N 1.317 121.711 120.400 -0.009 0.000 2.469 180 K HA 0.659 4.982 4.320 0.005 0.000 0.254 180 K C -1.456 175.180 176.600 0.061 0.000 0.939 180 K CA -0.880 55.462 56.287 0.092 0.000 0.812 180 K CB 2.077 34.670 32.500 0.156 0.000 1.301 180 K HN 0.285 nan 8.250 nan 0.000 0.433 181 L N 4.134 125.446 121.223 0.148 0.000 2.436 181 L HA 0.552 4.895 4.340 0.005 0.000 0.268 181 L C -1.584 175.422 176.870 0.227 0.000 0.974 181 L CA -0.556 54.365 54.840 0.135 0.000 0.826 181 L CB 1.695 43.811 42.059 0.095 0.000 1.291 181 L HN 0.693 nan 8.230 nan 0.000 0.406 182 I N 4.502 125.199 120.570 0.212 0.000 2.355 182 I HA 0.486 4.659 4.170 0.005 0.000 0.288 182 I C 0.251 176.597 176.117 0.383 0.000 0.999 182 I CA -0.427 61.039 61.300 0.277 0.000 1.163 182 I CB 1.830 39.908 38.000 0.129 0.000 1.316 182 I HN 0.723 nan 8.210 nan 0.000 0.454 183 A N 7.625 130.669 122.820 0.374 0.000 2.304 183 A HA 0.898 5.221 4.320 0.005 0.000 0.323 183 A C -0.775 177.102 177.584 0.489 0.000 1.195 183 A CA -0.273 51.962 52.037 0.330 0.000 0.826 183 A CB 0.541 19.567 19.000 0.043 0.000 1.184 183 A HN 0.667 nan 8.150 nan 0.000 0.496 184 F N -0.254 119.814 119.950 0.197 0.000 2.779 184 F HA 0.745 5.275 4.527 0.005 0.000 0.316 184 F C -0.833 174.993 175.800 0.045 0.000 1.164 184 F CA -1.135 56.983 58.000 0.197 0.000 0.924 184 F CB 0.842 40.025 39.000 0.304 0.000 1.348 184 F HN 0.500 nan 8.300 nan 0.000 0.467 185 E N 0.177 120.301 120.200 -0.126 0.000 2.221 185 E HA 0.408 4.761 4.350 0.005 0.000 0.268 185 E C -0.135 176.276 176.600 -0.314 0.000 0.933 185 E CA -0.333 55.747 56.400 -0.534 0.000 0.809 185 E CB 2.100 31.188 29.700 -1.019 0.000 1.190 185 E HN 0.745 nan 8.360 nan 0.000 0.406 186 S N 0.638 116.202 115.700 -0.227 0.000 2.377 186 S HA 0.004 4.477 4.470 0.005 0.000 0.223 186 S C 0.808 175.444 174.600 0.061 0.000 1.030 186 S CA 0.176 58.384 58.200 0.014 0.000 0.970 186 S CB 0.189 63.403 63.200 0.024 0.000 0.830 186 S HN 0.234 nan 8.310 nan 0.000 0.473 187 V N 1.948 121.806 119.914 -0.094 0.000 2.483 187 V HA 0.434 4.557 4.120 0.005 0.000 0.297 187 V C -1.525 174.451 176.094 -0.197 0.000 1.027 187 V CA -0.984 61.245 62.300 -0.118 0.000 0.855 187 V CB 1.034 32.806 31.823 -0.084 0.000 0.995 187 V HN 0.368 nan 8.190 nan 0.000 0.424 188 Y N 2.186 122.433 120.300 -0.088 0.000 2.359 188 Y HA 0.169 4.723 4.550 0.005 0.000 0.334 188 Y C 1.780 177.562 175.900 -0.196 0.000 1.058 188 Y CA 0.500 58.555 58.100 -0.075 0.000 1.244 188 Y CB 1.677 40.136 38.460 -0.000 0.000 1.187 188 Y HN 0.700 nan 8.280 nan 0.000 0.510 189 S N 2.583 118.178 115.700 -0.175 0.000 2.387 189 S HA -0.179 4.294 4.470 0.005 0.000 0.230 189 S C 1.772 176.217 174.600 -0.258 0.000 1.035 189 S CA 1.645 59.561 58.200 -0.475 0.000 1.014 189 S CB -0.027 62.903 63.200 -0.450 0.000 0.836 189 S HN 0.692 nan 8.310 nan 0.000 0.466 190 M N 0.198 119.728 119.600 -0.116 0.000 2.691 190 M HA 0.191 4.674 4.480 0.005 0.000 0.261 190 M C 1.267 177.532 176.300 -0.057 0.000 1.227 190 M CA 0.779 56.030 55.300 -0.082 0.000 1.197 190 M CB -1.191 31.372 32.600 -0.061 0.000 1.294 190 M HN 0.159 nan 8.290 nan 0.000 0.508 191 D N 0.452 120.824 120.400 -0.046 0.000 2.234 191 D HA 0.110 4.753 4.640 0.005 0.000 0.205 191 D C 1.360 177.695 176.300 0.058 0.000 0.962 191 D CA 1.208 55.217 54.000 0.015 0.000 0.855 191 D CB -0.031 40.744 40.800 -0.043 0.000 0.951 191 D HN 0.518 nan 8.370 nan 0.000 0.500 192 G N 1.940 110.707 108.800 -0.056 0.000 2.176 192 G HA2 -0.237 3.726 3.960 0.005 0.000 0.252 192 G HA3 -0.237 3.726 3.960 0.005 0.000 0.252 192 G C -0.207 174.557 174.900 -0.226 0.000 1.024 192 G CA 0.508 45.515 45.100 -0.154 0.000 0.755 192 G HN 0.437 nan 8.290 nan 0.000 0.507 193 D N -0.434 119.842 120.400 -0.207 0.000 2.332 193 D HA 0.648 5.292 4.640 0.005 0.000 0.252 193 D C -0.054 176.110 176.300 -0.226 0.000 1.050 193 D CA -1.052 52.765 54.000 -0.306 0.000 0.970 193 D CB 0.686 41.165 40.800 -0.534 0.000 1.141 193 D HN -0.013 nan 8.370 nan 0.000 0.485 194 F N -0.550 119.452 119.950 0.087 0.000 2.399 194 F HA 0.499 5.029 4.527 0.005 0.000 0.334 194 F C 1.377 177.285 175.800 0.181 0.000 1.097 194 F CA -0.628 57.442 58.000 0.116 0.000 1.076 194 F CB 1.710 40.734 39.000 0.041 0.000 1.162 194 F HN 0.400 nan 8.300 nan 0.000 0.495 195 G N 2.075 111.166 108.800 0.485 0.000 2.467 195 G HA2 0.438 4.401 3.960 0.005 0.000 0.257 195 G HA3 0.438 4.401 3.960 0.005 0.000 0.257 195 G C -2.587 172.470 174.900 0.262 0.000 1.227 195 G CA -1.333 44.051 45.100 0.473 0.000 0.835 195 G HN 0.409 nan 8.290 nan 0.000 0.556 196 P HA 0.212 nan 4.420 nan 0.000 0.232 196 P C 1.113 178.367 177.300 -0.077 0.000 1.814 196 P CA -0.387 62.711 63.100 -0.003 0.000 1.085 196 P CB 0.332 31.994 31.700 -0.062 0.000 1.901 197 I N 1.472 122.072 120.570 0.049 0.000 2.127 197 I HA -0.308 3.865 4.170 0.005 0.000 0.241 197 I C 2.554 178.653 176.117 -0.031 0.000 1.075 197 I CA 1.696 63.054 61.300 0.096 0.000 1.334 197 I CB -0.450 37.679 38.000 0.215 0.000 1.040 197 I HN 0.207 nan 8.210 nan 0.000 0.405 198 K N 1.334 121.720 120.400 -0.023 0.000 2.032 198 K HA -0.226 4.097 4.320 0.005 0.000 0.209 198 K C 1.956 178.510 176.600 -0.076 0.000 1.048 198 K CA 1.865 58.129 56.287 -0.038 0.000 0.927 198 K CB -0.072 32.415 32.500 -0.022 0.000 0.712 198 K HN 0.356 nan 8.250 nan 0.000 0.441 199 E N 0.243 120.383 120.200 -0.099 0.000 2.204 199 E HA -0.140 4.213 4.350 0.005 0.000 0.194 199 E C 2.064 178.550 176.600 -0.189 0.000 0.989 199 E CA 1.046 57.373 56.400 -0.121 0.000 0.824 199 E CB -0.030 29.604 29.700 -0.109 0.000 0.756 199 E HN 0.408 nan 8.360 nan 0.000 0.477 200 I N 0.569 120.970 120.570 -0.282 0.000 2.286 200 I HA -0.245 3.929 4.170 0.005 0.000 0.245 200 I C 2.286 178.257 176.117 -0.243 0.000 1.104 200 I CA 0.502 61.566 61.300 -0.393 0.000 1.397 200 I CB -0.164 37.351 38.000 -0.809 0.000 1.072 200 I HN 0.221 nan 8.210 nan 0.000 0.417 201 C N 0.720 119.925 119.300 -0.159 0.000 2.425 201 C HA -0.159 4.304 4.460 0.005 0.000 0.277 201 C C 2.404 177.358 174.990 -0.060 0.000 1.280 201 C CA 0.676 59.649 59.018 -0.074 0.000 1.744 201 C CB -1.024 26.688 27.740 -0.046 0.000 1.989 201 C HN 0.517 nan 8.230 nan 0.000 0.491 202 D N 1.028 121.389 120.400 -0.066 0.000 2.104 202 D HA -0.098 4.545 4.640 0.005 0.000 0.194 202 D C 1.934 178.218 176.300 -0.026 0.000 0.994 202 D CA 1.185 55.158 54.000 -0.044 0.000 0.830 202 D CB -0.420 40.352 40.800 -0.047 0.000 0.959 202 D HN 0.445 nan 8.370 nan 0.000 0.452 203 I N 1.001 121.541 120.570 -0.049 0.000 2.179 203 I HA -0.279 3.894 4.170 0.005 0.000 0.242 203 I C 2.457 178.609 176.117 0.060 0.000 1.088 203 I CA 1.085 62.390 61.300 0.008 0.000 1.357 203 I CB -0.271 37.628 38.000 -0.168 0.000 1.051 203 I HN -0.061 nan 8.210 nan 0.000 0.409 204 A N 1.350 124.148 122.820 -0.038 0.000 1.908 204 A HA -0.280 4.043 4.320 0.005 0.000 0.218 204 A C 2.130 179.721 177.584 0.012 0.000 1.181 204 A CA 2.276 54.301 52.037 -0.019 0.000 0.627 204 A CB -0.689 18.292 19.000 -0.031 0.000 0.818 204 A HN 0.610 nan 8.150 nan 0.000 0.445 205 E N 0.560 120.758 120.200 -0.003 0.000 2.051 205 E HA -0.243 4.110 4.350 0.005 0.000 0.192 205 E C 1.853 178.434 176.600 -0.033 0.000 0.991 205 E CA 1.833 58.225 56.400 -0.014 0.000 0.799 205 E CB -0.670 29.020 29.700 -0.017 0.000 0.748 205 E HN 0.717 nan 8.360 nan 0.000 0.449 206 E N -0.559 119.619 120.200 -0.036 0.000 2.058 206 E HA -0.177 4.176 4.350 0.005 0.000 0.194 206 E C 1.196 177.618 176.600 -0.296 0.000 0.997 206 E CA 1.373 57.674 56.400 -0.165 0.000 0.801 206 E CB -0.222 29.381 29.700 -0.162 0.000 0.746 206 E HN 0.434 nan 8.360 nan 0.000 0.450 207 F N -0.410 119.480 119.950 -0.100 0.000 2.765 207 F HA 0.308 4.837 4.527 0.005 0.000 0.302 207 F C 1.210 176.959 175.800 -0.085 0.000 1.111 207 F CA 0.516 58.454 58.000 -0.102 0.000 1.359 207 F CB 0.971 39.881 39.000 -0.150 0.000 1.097 207 F HN 0.168 nan 8.300 nan 0.000 0.577 208 G N 1.270 110.094 108.800 0.040 0.000 2.298 208 G HA2 -0.035 3.928 3.960 0.005 0.000 0.287 208 G HA3 -0.035 3.928 3.960 0.005 0.000 0.287 208 G C -0.015 174.883 174.900 -0.003 0.000 1.075 208 G CA 0.031 45.132 45.100 0.002 0.000 0.960 208 G HN 0.664 nan 8.290 nan 0.000 0.502 209 A N -0.372 122.450 122.820 0.003 0.000 2.337 209 A HA 0.888 5.212 4.320 0.005 0.000 0.331 209 A C 0.438 178.011 177.584 -0.017 0.000 1.137 209 A CA -0.766 51.264 52.037 -0.010 0.000 0.807 209 A CB 1.093 20.086 19.000 -0.012 0.000 1.250 209 A HN 0.800 nan 8.150 nan 0.000 0.468 210 L N 1.085 122.294 121.223 -0.024 0.000 2.436 210 L HA 0.407 4.750 4.340 0.005 0.000 0.265 210 L C 0.815 177.724 176.870 0.064 0.000 1.168 210 L CA -0.178 54.664 54.840 0.002 0.000 0.815 210 L CB 1.158 43.214 42.059 -0.005 0.000 1.109 210 L HN 0.849 nan 8.230 nan 0.000 0.462 211 T N -0.924 113.672 114.554 0.069 0.000 2.779 211 T HA 0.412 4.765 4.350 0.005 0.000 0.280 211 T C -0.945 173.808 174.700 0.089 0.000 0.987 211 T CA -0.597 61.583 62.100 0.134 0.000 0.966 211 T CB 1.035 69.977 68.868 0.124 0.000 0.933 211 T HN 0.381 nan 8.240 nan 0.000 0.442 212 Y N 3.790 124.085 120.300 -0.008 0.000 2.326 212 Y HA 0.675 5.228 4.550 0.005 0.000 0.331 212 Y C -1.128 174.559 175.900 -0.354 0.000 0.962 212 Y CA -1.705 56.307 58.100 -0.146 0.000 1.167 212 Y CB 1.081 39.505 38.460 -0.060 0.000 1.148 212 Y HN 0.905 nan 8.280 nan 0.000 0.463 213 I N 6.301 126.474 120.570 -0.662 0.000 2.465 213 I HA 0.278 4.451 4.170 0.005 0.000 0.291 213 I C -1.211 174.563 176.117 -0.571 0.000 1.014 213 I CA -0.671 60.131 61.300 -0.829 0.000 1.093 213 I CB 1.066 38.464 38.000 -1.003 0.000 1.267 213 I HN 0.620 nan 8.210 nan 0.000 0.431 214 D N 7.534 127.698 120.400 -0.393 0.000 2.396 214 D HA 0.137 4.781 4.640 0.005 0.000 0.225 214 D C -0.128 176.040 176.300 -0.221 0.000 1.121 214 D CA 0.077 53.927 54.000 -0.249 0.000 0.853 214 D CB 1.023 41.736 40.800 -0.145 0.000 1.043 214 D HN 0.524 nan 8.370 nan 0.000 0.500 215 E N 3.093 123.213 120.200 -0.133 0.000 2.496 215 E HA 0.052 4.405 4.350 0.005 0.000 0.202 215 E C 1.613 178.195 176.600 -0.030 0.000 1.021 215 E CA -0.153 56.233 56.400 -0.023 0.000 1.015 215 E CB 1.029 30.808 29.700 0.133 0.000 1.102 215 E HN 0.357 nan 8.360 nan 0.000 0.452 216 V N 0.837 120.680 119.914 -0.118 0.000 2.380 216 V HA -0.248 3.875 4.120 0.005 0.000 0.251 216 V C 1.586 177.533 176.094 -0.245 0.000 1.063 216 V CA 1.597 63.774 62.300 -0.205 0.000 1.055 216 V CB -0.485 31.160 31.823 -0.297 0.000 0.657 216 V HN 0.489 nan 8.190 nan 0.000 0.455 217 H N -1.463 117.621 119.070 0.023 0.000 2.537 217 H HA 0.496 5.056 4.556 0.005 0.000 0.295 217 H C 1.355 176.768 175.328 0.141 0.000 1.054 217 H CA 0.767 56.889 56.048 0.124 0.000 1.156 217 H CB 0.526 30.348 29.762 0.099 0.000 1.468 217 H HN 0.474 nan 8.280 nan 0.000 0.551 218 A N 0.579 123.490 122.820 0.152 0.000 2.027 218 A HA 0.109 4.433 4.320 0.005 0.000 0.196 218 A C 0.963 178.647 177.584 0.167 0.000 1.573 218 A CA 0.106 52.285 52.037 0.236 0.000 1.097 218 A CB -0.017 19.067 19.000 0.140 0.000 1.196 218 A HN 0.098 nan 8.150 nan 0.000 0.462 219 V N -1.088 118.868 119.914 0.070 0.000 2.673 219 V HA 0.515 4.638 4.120 0.005 0.000 0.303 219 V C 1.259 177.169 176.094 -0.306 0.000 1.046 219 V CA 0.542 62.850 62.300 0.014 0.000 1.126 219 V CB -0.019 31.940 31.823 0.226 0.000 0.934 219 V HN 1.847 nan 8.190 nan 0.000 0.487 220 G N 3.176 111.790 108.800 -0.310 0.000 2.253 220 G HA2 -0.307 3.656 3.960 0.005 0.000 0.251 220 G HA3 -0.307 3.656 3.960 0.005 0.000 0.251 220 G C 0.490 175.263 174.900 -0.211 0.000 0.998 220 G CA 0.745 45.609 45.100 -0.394 0.000 0.621 220 G HN 0.763 nan 8.290 nan 0.000 0.524 221 M N -1.446 118.041 119.600 -0.188 0.000 2.393 221 M HA 0.416 4.899 4.480 0.005 0.000 0.270 221 M C 0.033 176.013 176.300 -0.534 0.000 1.127 221 M CA 0.383 55.468 55.300 -0.359 0.000 1.104 221 M CB 0.926 33.234 32.600 -0.487 0.000 1.523 221 M HN 0.155 nan 8.290 nan 0.000 0.546 222 Y N 0.270 120.537 120.300 -0.055 0.000 2.545 222 Y HA 0.676 5.229 4.550 0.005 0.000 0.348 222 Y C 0.603 176.497 175.900 -0.009 0.000 1.002 222 Y CA -0.957 57.139 58.100 -0.007 0.000 1.039 222 Y CB 1.614 40.103 38.460 0.048 0.000 1.271 222 Y HN 0.255 nan 8.280 nan 0.000 0.467 223 G N 1.957 110.843 108.800 0.143 0.000 2.712 223 G HA2 -0.146 3.817 3.960 0.005 0.000 0.686 223 G HA3 -0.146 3.817 3.960 0.005 0.000 0.686 223 G C -2.259 172.648 174.900 0.012 0.000 1.321 223 G CA -0.726 44.416 45.100 0.070 0.000 0.813 223 G HN 0.468 nan 8.290 nan 0.000 0.599 224 P HA -0.058 nan 4.420 nan 0.000 0.225 224 P C 1.099 178.373 177.300 -0.043 0.000 1.148 224 P CA 1.164 64.250 63.100 -0.024 0.000 0.779 224 P CB 0.088 31.778 31.700 -0.018 0.000 0.780 225 R N -1.474 119.001 120.500 -0.041 0.000 2.565 225 R HA 0.387 4.730 4.340 0.005 0.000 0.347 225 R C 1.072 177.348 176.300 -0.040 0.000 1.010 225 R CA 0.433 56.499 56.100 -0.056 0.000 1.126 225 R CB 0.048 30.307 30.300 -0.069 0.000 1.331 225 R HN 0.064 nan 8.270 nan 0.000 0.552 226 G N 0.865 109.649 108.800 -0.026 0.000 2.153 226 G HA2 -0.361 3.603 3.960 0.005 0.000 0.252 226 G HA3 -0.361 3.603 3.960 0.005 0.000 0.252 226 G C 0.818 175.723 174.900 0.009 0.000 0.994 226 G CA 0.329 45.426 45.100 -0.006 0.000 0.698 226 G HN 0.436 nan 8.290 nan 0.000 0.521 227 A N -0.709 122.085 122.820 -0.043 0.000 2.206 227 A HA 0.606 4.930 4.320 0.005 0.000 0.211 227 A C 2.081 179.669 177.584 0.007 0.000 1.158 227 A CA 1.913 53.856 52.037 -0.155 0.000 0.761 227 A CB -0.192 18.642 19.000 -0.277 0.000 0.801 227 A HN 2.641 nan 8.150 nan 0.000 0.473 228 G N -2.497 106.364 108.800 0.102 0.000 2.373 228 G HA2 0.011 3.974 3.960 0.005 0.000 0.634 228 G HA3 0.011 3.974 3.960 0.005 0.000 0.634 228 G C 0.443 175.453 174.900 0.185 0.000 1.267 228 G CA -0.351 44.860 45.100 0.185 0.000 1.008 228 G HN 0.484 nan 8.290 nan 0.000 0.497 229 V N 1.031 121.030 119.914 0.143 0.000 2.453 229 V HA 0.080 4.203 4.120 0.005 0.000 0.247 229 V C 3.349 179.502 176.094 0.098 0.000 1.048 229 V CA 3.212 65.551 62.300 0.065 0.000 1.049 229 V CB -1.140 30.671 31.823 -0.020 0.000 0.672 229 V HN 1.674 nan 8.190 nan 0.000 0.457 230 A N -0.236 122.687 122.820 0.171 0.000 1.908 230 A HA -0.301 4.022 4.320 0.005 0.000 0.218 230 A C 2.295 179.974 177.584 0.158 0.000 1.181 230 A CA 2.179 54.330 52.037 0.190 0.000 0.627 230 A CB -0.504 18.688 19.000 0.320 0.000 0.818 230 A HN 0.611 nan 8.150 nan 0.000 0.445 231 E N -0.582 119.709 120.200 0.152 0.000 2.051 231 E HA -0.231 4.122 4.350 0.005 0.000 0.192 231 E C 2.361 179.011 176.600 0.084 0.000 0.991 231 E CA 0.976 57.437 56.400 0.102 0.000 0.799 231 E CB -0.189 29.544 29.700 0.056 0.000 0.748 231 E HN 0.506 nan 8.360 nan 0.000 0.449 232 R N 0.714 121.266 120.500 0.087 0.000 2.103 232 R HA -0.177 4.166 4.340 0.005 0.000 0.242 232 R C 0.871 177.198 176.300 0.045 0.000 1.142 232 R CA 2.005 58.147 56.100 0.069 0.000 0.960 232 R CB -0.241 30.114 30.300 0.092 0.000 0.858 232 R HN 0.178 nan 8.270 nan 0.000 0.439 233 D N -1.157 119.269 120.400 0.043 0.000 2.339 233 D HA 0.108 4.752 4.640 0.005 0.000 0.217 233 D C 0.708 177.045 176.300 0.061 0.000 1.050 233 D CA 0.953 54.972 54.000 0.033 0.000 0.856 233 D CB 0.328 41.136 40.800 0.014 0.000 0.922 233 D HN 0.530 nan 8.370 nan 0.000 0.518 234 G N 1.108 109.961 108.800 0.087 0.000 2.225 234 G HA2 -0.273 3.691 3.960 0.005 0.000 0.264 234 G HA3 -0.273 3.691 3.960 0.005 0.000 0.264 234 G C 0.618 175.623 174.900 0.176 0.000 1.060 234 G CA 0.283 45.465 45.100 0.137 0.000 0.833 234 G HN 0.342 nan 8.290 nan 0.000 0.498 235 L N -0.935 120.320 121.223 0.054 0.000 2.817 235 L HA 0.394 4.737 4.340 0.005 0.000 0.248 235 L C 2.751 179.465 176.870 -0.259 0.000 1.133 235 L CA 0.410 55.123 54.840 -0.212 0.000 0.935 235 L CB -0.321 41.673 42.059 -0.108 0.000 1.266 235 L HN 0.289 nan 8.230 nan 0.000 0.535 236 M N 0.312 119.960 119.600 0.080 0.000 2.152 236 M HA -0.340 4.143 4.480 0.005 0.000 0.251 236 M C 2.337 178.740 176.300 0.172 0.000 1.080 236 M CA 2.639 58.113 55.300 0.290 0.000 1.079 236 M CB -1.125 31.661 32.600 0.310 0.000 1.317 236 M HN 0.576 nan 8.290 nan 0.000 0.404 237 H N -0.861 118.305 119.070 0.160 0.000 2.489 237 H HA -0.042 4.517 4.556 0.005 0.000 0.295 237 H C 1.777 177.153 175.328 0.080 0.000 1.082 237 H CA 1.230 57.344 56.048 0.111 0.000 1.295 237 H CB -0.466 29.341 29.762 0.075 0.000 1.380 237 H HN 0.379 nan 8.280 nan 0.000 0.548 238 R N 0.195 120.491 120.500 -0.340 0.000 2.300 238 R HA 0.163 4.506 4.340 0.005 0.000 0.199 238 R C -0.259 175.979 176.300 -0.103 0.000 0.920 238 R CA -0.146 55.849 56.100 -0.175 0.000 1.046 238 R CB 0.519 30.676 30.300 -0.239 0.000 0.984 238 R HN 0.261 nan 8.270 nan 0.000 0.493 239 I N 1.307 121.799 120.570 -0.131 0.000 2.342 239 I HA 0.016 4.189 4.170 0.005 0.000 0.291 239 I C 0.711 176.719 176.117 -0.182 0.000 1.010 239 I CA -0.020 61.127 61.300 -0.256 0.000 1.308 239 I CB 1.370 38.939 38.000 -0.718 0.000 1.400 239 I HN 0.010 nan 8.210 nan 0.000 0.488 240 D N 5.704 126.018 120.400 -0.144 0.000 2.149 240 D HA 0.142 4.785 4.640 0.005 0.000 0.206 240 D C 0.517 176.767 176.300 -0.083 0.000 0.967 240 D CA 1.485 55.452 54.000 -0.056 0.000 0.848 240 D CB 0.830 41.629 40.800 -0.003 0.000 0.998 240 D HN 0.369 nan 8.370 nan 0.000 0.474 241 I N 0.405 120.848 120.570 -0.212 0.000 2.499 241 I HA 0.229 4.402 4.170 0.005 0.000 0.288 241 I C -1.038 174.714 176.117 -0.607 0.000 1.048 241 I CA -0.752 60.383 61.300 -0.274 0.000 1.062 241 I CB 2.053 39.929 38.000 -0.207 0.000 1.238 241 I HN -0.310 nan 8.210 nan 0.000 0.426 242 F N 4.080 123.805 119.950 -0.375 0.000 2.420 242 F HA 0.367 4.898 4.527 0.005 0.000 0.342 242 F C 0.370 175.872 175.800 -0.496 0.000 1.113 242 F CA -0.445 57.264 58.000 -0.484 0.000 1.059 242 F CB 1.363 39.999 39.000 -0.606 0.000 1.128 242 F HN 0.427 nan 8.300 nan 0.000 0.475 243 N N 1.725 120.180 118.700 -0.409 0.000 2.372 243 N HA 0.747 5.491 4.740 0.005 0.000 0.291 243 N C -0.549 174.707 175.510 -0.423 0.000 1.024 243 N CA -0.249 52.554 53.050 -0.411 0.000 0.873 243 N CB 1.544 39.807 38.487 -0.373 0.000 1.206 243 N HN 0.751 nan 8.380 nan 0.000 0.486 244 G N 0.006 108.312 108.800 -0.822 0.000 2.727 244 G HA2 0.543 4.506 3.960 0.005 0.000 0.289 244 G HA3 0.543 4.506 3.960 0.005 0.000 0.289 244 G C -1.519 172.920 174.900 -0.769 0.000 1.418 244 G CA -0.534 44.103 45.100 -0.771 0.000 0.818 244 G HN 0.523 nan 8.290 nan 0.000 0.486 245 T N -0.391 113.992 114.554 -0.286 0.000 2.908 245 T HA 0.487 4.840 4.350 0.005 0.000 0.290 245 T C 0.086 174.914 174.700 0.212 0.000 1.034 245 T CA -0.623 61.426 62.100 -0.085 0.000 1.010 245 T CB 1.191 69.982 68.868 -0.128 0.000 1.068 245 T HN 0.174 nan 8.240 nan 0.000 0.481 246 L N 2.220 123.569 121.223 0.211 0.000 2.728 246 L HA 0.497 4.840 4.340 0.005 0.000 0.238 246 L C 1.204 178.200 176.870 0.210 0.000 1.143 246 L CA 0.039 55.065 54.840 0.311 0.000 0.937 246 L CB -1.404 40.795 42.059 0.233 0.000 1.225 246 L HN 0.681 nan 8.230 nan 0.000 0.507 250 Y N 1.050 121.405 120.300 0.093 0.000 2.509 250 Y HA 0.302 4.855 4.550 0.005 0.000 0.293 250 Y C 2.161 178.106 175.900 0.075 0.000 1.133 250 Y CA 1.234 59.382 58.100 0.079 0.000 1.283 250 Y CB -0.154 38.358 38.460 0.086 0.000 1.001 250 Y HN 0.952 nan 8.280 nan 0.000 0.555 251 G N -0.985 107.927 108.800 0.187 0.000 2.143 251 G HA2 -0.255 3.708 3.960 0.005 0.000 0.249 251 G HA3 -0.255 3.708 3.960 0.005 0.000 0.249 251 G C 0.416 175.407 174.900 0.153 0.000 0.981 251 G CA 0.475 45.665 45.100 0.150 0.000 0.665 251 G HN 0.263 nan 8.290 nan 0.000 0.528 252 V N -1.713 118.306 119.914 0.175 0.000 5.812 252 V HA 0.939 5.062 4.120 0.005 0.000 0.138 252 V C 0.058 176.322 176.094 0.284 0.000 1.053 252 V CA 0.568 62.979 62.300 0.184 0.000 1.322 252 V CB 0.585 32.497 31.823 0.148 0.000 2.412 252 V HN 0.618 nan 8.190 nan 0.000 0.316 253 F N -0.824 119.168 119.950 0.071 0.000 2.725 253 F HA 0.659 5.189 4.527 0.005 0.000 0.309 253 F C -0.103 175.756 175.800 0.098 0.000 1.132 253 F CA 0.490 58.532 58.000 0.069 0.000 0.957 253 F CB 1.504 40.531 39.000 0.045 0.000 1.286 253 F HN 0.893 nan 8.300 nan 0.000 0.440 254 G N 1.200 109.740 108.800 -0.432 0.000 2.541 254 G HA2 0.499 4.462 3.960 0.005 0.000 0.686 254 G HA3 0.499 4.462 3.960 0.005 0.000 0.686 254 G C -0.969 173.895 174.900 -0.062 0.000 1.286 254 G CA -0.212 44.789 45.100 -0.165 0.000 0.894 254 G HN 1.753 nan 8.290 nan 0.000 0.575 255 G N -1.450 107.402 108.800 0.086 0.000 2.727 255 G HA2 1.122 5.085 3.960 0.005 0.000 0.289 255 G HA3 1.122 5.085 3.960 0.005 0.000 0.289 255 G C -1.025 174.061 174.900 0.310 0.000 1.418 255 G CA 0.383 45.537 45.100 0.089 0.000 0.818 255 G HN 2.275 nan 8.290 nan 0.000 0.486 256 Y N -1.809 118.592 120.300 0.169 0.000 2.713 256 Y HA 0.739 5.292 4.550 0.005 0.000 0.335 256 Y C -0.966 175.021 175.900 0.144 0.000 1.222 256 Y CA -1.796 56.456 58.100 0.254 0.000 1.061 256 Y CB 0.849 39.423 38.460 0.189 0.000 1.314 256 Y HN 0.866 nan 8.280 nan 0.000 0.453 257 I N 0.490 121.327 120.570 0.445 0.000 2.693 257 I HA 1.065 5.238 4.170 0.005 0.000 0.303 257 I C -0.908 175.421 176.117 0.353 0.000 1.025 257 I CA -1.280 60.189 61.300 0.281 0.000 1.086 257 I CB 2.311 40.417 38.000 0.176 0.000 1.268 257 I HN 0.984 nan 8.210 nan 0.000 0.440 258 A N 3.719 126.686 122.820 0.246 0.000 2.374 258 A HA 1.006 5.329 4.320 0.005 0.000 0.305 258 A C -0.529 177.152 177.584 0.162 0.000 1.053 258 A CA 0.049 52.201 52.037 0.191 0.000 0.726 258 A CB 1.376 20.484 19.000 0.181 0.000 1.229 258 A HN 1.596 nan 8.150 nan 0.000 0.431 259 A N 0.752 123.651 122.820 0.132 0.000 2.483 259 A HA 0.820 5.143 4.320 0.005 0.000 0.306 259 A C 0.119 177.759 177.584 0.094 0.000 1.137 259 A CA 0.134 52.238 52.037 0.111 0.000 0.626 259 A CB -0.301 18.753 19.000 0.090 0.000 1.352 259 A HN 2.307 nan 8.150 nan 0.000 0.508 260 S N -0.023 115.728 115.700 0.085 0.000 2.576 260 S HA 0.445 4.918 4.470 0.005 0.000 0.272 260 S C 1.364 175.999 174.600 0.059 0.000 1.352 260 S CA 0.318 58.561 58.200 0.072 0.000 1.021 260 S CB 0.980 64.224 63.200 0.073 0.000 0.887 260 S HN 2.209 nan 8.310 nan 0.000 0.542 261 A N 2.271 125.118 122.820 0.045 0.000 1.908 261 A HA -0.122 4.202 4.320 0.005 0.000 0.218 261 A C 2.366 179.968 177.584 0.030 0.000 1.181 261 A CA 1.641 53.697 52.037 0.030 0.000 0.627 261 A CB -0.798 18.216 19.000 0.023 0.000 0.818 261 A HN 0.927 nan 8.150 nan 0.000 0.445 262 R N -1.768 118.758 120.500 0.044 0.000 2.094 262 R HA -0.198 4.146 4.340 0.005 0.000 0.239 262 R C 2.261 178.594 176.300 0.055 0.000 1.137 262 R CA 2.017 58.148 56.100 0.051 0.000 0.943 262 R CB -0.445 29.897 30.300 0.071 0.000 0.850 262 R HN 0.555 nan 8.270 nan 0.000 0.433 263 M N 0.133 119.777 119.600 0.074 0.000 2.067 263 M HA -0.134 4.349 4.480 0.005 0.000 0.260 263 M C 1.997 178.330 176.300 0.054 0.000 1.069 263 M CA 1.623 56.974 55.300 0.086 0.000 1.117 263 M CB -0.095 32.574 32.600 0.115 0.000 1.334 263 M HN -0.017 nan 8.290 nan 0.000 0.407 264 V N 0.280 120.217 119.914 0.037 0.000 2.295 264 V HA -0.269 3.854 4.120 0.005 0.000 0.246 264 V C 2.144 178.200 176.094 -0.062 0.000 1.049 264 V CA 2.247 64.543 62.300 -0.006 0.000 1.024 264 V CB -1.009 30.812 31.823 -0.004 0.000 0.648 264 V HN 0.494 nan 8.190 nan 0.000 0.447 265 D N 0.101 120.478 120.400 -0.038 0.000 2.144 265 D HA -0.136 4.508 4.640 0.005 0.000 0.199 265 D C 2.128 178.405 176.300 -0.038 0.000 0.984 265 D CA 1.579 55.546 54.000 -0.054 0.000 0.834 265 D CB -0.105 40.681 40.800 -0.023 0.000 0.955 265 D HN 0.382 nan 8.370 nan 0.000 0.465 266 A N -0.174 122.656 122.820 0.016 0.000 1.873 266 A HA -0.093 4.230 4.320 0.005 0.000 0.215 266 A C 2.572 180.229 177.584 0.121 0.000 1.186 266 A CA 1.520 53.615 52.037 0.097 0.000 0.616 266 A CB -0.767 18.268 19.000 0.058 0.000 0.823 266 A HN 0.185 nan 8.150 nan 0.000 0.442 267 V N 1.223 121.160 119.914 0.039 0.000 2.295 267 V HA -0.296 3.827 4.120 0.005 0.000 0.246 267 V C 2.732 178.792 176.094 -0.057 0.000 1.049 267 V CA 2.466 64.793 62.300 0.045 0.000 1.024 267 V CB -0.986 30.882 31.823 0.074 0.000 0.648 267 V HN 0.849 nan 8.190 nan 0.000 0.447 268 R N 0.641 120.976 120.500 -0.275 0.000 2.152 268 R HA -0.072 4.271 4.340 0.005 0.000 0.232 268 R C 1.967 178.128 176.300 -0.232 0.000 1.117 268 R CA 1.976 57.710 56.100 -0.610 0.000 0.981 268 R CB -1.027 28.719 30.300 -0.923 0.000 0.870 268 R HN 0.375 nan 8.270 nan 0.000 0.451 269 S N -0.936 114.670 115.700 -0.156 0.000 2.470 269 S HA 0.101 4.574 4.470 0.005 0.000 0.225 269 S C 0.543 174.948 174.600 -0.326 0.000 1.006 269 S CA 0.460 58.526 58.200 -0.224 0.000 0.934 269 S CB -0.100 62.932 63.200 -0.281 0.000 0.778 269 S HN 0.394 nan 8.310 nan 0.000 0.517 270 Y N 0.548 120.842 120.300 -0.009 0.000 2.467 270 Y HA 0.504 5.056 4.550 0.004 0.000 0.259 270 Y C 0.996 176.944 175.900 0.079 0.000 1.084 270 Y CA -0.672 57.443 58.100 0.025 0.000 1.275 270 Y CB 0.087 38.544 38.460 -0.005 0.000 1.208 270 Y HN 0.096 nan 8.280 nan 0.000 0.511 271 A N 2.730 125.691 122.820 0.234 0.000 2.395 271 A HA 0.246 4.569 4.320 0.005 0.000 0.286 271 A C -1.532 176.231 177.584 0.298 0.000 1.193 271 A CA -1.194 51.003 52.037 0.267 0.000 0.852 271 A CB -0.002 19.184 19.000 0.311 0.000 1.118 271 A HN 0.091 nan 8.150 nan 0.000 0.524 272 P HA -0.156 nan 4.420 nan 0.000 0.216 272 P C 1.579 179.136 177.300 0.428 0.000 1.150 272 P CA 1.899 65.289 63.100 0.484 0.000 0.837 272 P CB 0.022 31.981 31.700 0.432 0.000 0.786 273 G N -1.177 107.833 108.800 0.350 0.000 2.470 273 G HA2 -0.252 3.711 3.960 0.005 0.000 0.220 273 G HA3 -0.252 3.711 3.960 0.005 0.000 0.220 273 G C 1.299 176.420 174.900 0.368 0.000 1.121 273 G CA 0.180 45.485 45.100 0.342 0.000 0.766 273 G HN 0.245 nan 8.290 nan 0.000 0.553 274 F N 0.712 120.782 119.950 0.202 0.000 2.220 274 F HA 0.272 4.802 4.527 0.005 0.000 0.290 274 F C 2.391 178.129 175.800 -0.102 0.000 1.080 274 F CA 0.464 58.444 58.000 -0.032 0.000 1.318 274 F CB -0.020 38.872 39.000 -0.180 0.000 1.063 274 F HN 0.051 nan 8.300 nan 0.000 0.498 275 I N -0.516 120.018 120.570 -0.059 0.000 2.179 275 I HA -0.270 3.903 4.170 0.005 0.000 0.242 275 I C 1.172 176.995 176.117 -0.490 0.000 1.088 275 I CA 1.370 62.437 61.300 -0.388 0.000 1.357 275 I CB -0.459 37.161 38.000 -0.634 0.000 1.051 275 I HN 0.009 nan 8.210 nan 0.000 0.409 276 F N 0.342 120.268 119.950 -0.039 0.000 2.701 276 F HA 0.246 4.776 4.527 0.005 0.000 0.295 276 F C 0.749 176.526 175.800 -0.039 0.000 1.165 276 F CA 0.039 58.022 58.000 -0.029 0.000 1.399 276 F CB -0.025 38.983 39.000 0.012 0.000 0.996 276 F HN -0.169 nan 8.300 nan 0.000 0.513 277 S N -0.806 114.905 115.700 0.019 0.000 2.549 277 S HA 0.435 4.908 4.470 0.005 0.000 0.280 277 S C -0.086 174.466 174.600 -0.081 0.000 1.109 277 S CA -0.553 57.651 58.200 0.006 0.000 0.905 277 S CB 1.013 64.240 63.200 0.045 0.000 1.081 277 S HN -0.004 nan 8.310 nan 0.000 0.477 278 T N 3.430 117.964 114.554 -0.035 0.000 2.934 278 T HA 0.191 4.544 4.350 0.005 0.000 0.306 278 T C 0.618 175.278 174.700 -0.066 0.000 1.042 278 T CA 0.098 62.168 62.100 -0.050 0.000 1.145 278 T CB 0.194 69.057 68.868 -0.008 0.000 0.982 278 T HN 0.772 nan 8.240 nan 0.000 0.544 279 S N 3.511 119.145 115.700 -0.110 0.000 2.593 279 S HA 0.325 4.798 4.470 0.005 0.000 0.269 279 S C 0.351 175.010 174.600 0.098 0.000 1.334 279 S CA -1.032 57.107 58.200 -0.101 0.000 1.015 279 S CB 0.132 63.142 63.200 -0.316 0.000 0.912 279 S HN 0.566 nan 8.310 nan 0.000 0.541 280 L N 1.930 123.289 121.223 0.227 0.000 2.529 280 L HA 0.175 4.519 4.340 0.005 0.000 0.287 280 L C -2.044 174.963 176.870 0.228 0.000 1.241 280 L CA -1.437 53.552 54.840 0.248 0.000 0.857 280 L CB -0.182 42.026 42.059 0.249 0.000 1.113 280 L HN 0.509 nan 8.230 nan 0.000 0.504 281 P HA 0.029 nan 4.420 nan 0.000 0.265 281 P C -2.036 175.206 177.300 -0.097 0.000 1.193 281 P CA -0.910 62.194 63.100 0.008 0.000 0.765 281 P CB 0.313 31.993 31.700 -0.034 0.000 0.823 282 P HA -0.266 nan 4.420 nan 0.000 0.216 282 P C 1.227 178.242 177.300 -0.476 0.000 1.150 282 P CA 1.966 64.804 63.100 -0.437 0.000 0.843 282 P CB -0.275 31.097 31.700 -0.547 0.000 0.787 283 A N -0.646 121.971 122.820 -0.337 0.000 1.933 283 A HA -0.189 4.134 4.320 0.005 0.000 0.218 283 A C 2.111 179.610 177.584 -0.142 0.000 1.175 283 A CA 1.441 53.335 52.037 -0.240 0.000 0.628 283 A CB -1.427 17.466 19.000 -0.177 0.000 0.814 283 A HN 0.055 nan 8.150 nan 0.000 0.444 284 I N -0.155 120.355 120.570 -0.100 0.000 2.252 284 I HA -0.208 3.965 4.170 0.005 0.000 0.245 284 I C 2.928 179.038 176.117 -0.011 0.000 1.102 284 I CA 1.428 62.718 61.300 -0.016 0.000 1.385 284 I CB -1.601 36.434 38.000 0.058 0.000 1.064 284 I HN 0.364 nan 8.210 nan 0.000 0.414 285 A N 0.859 123.636 122.820 -0.072 0.000 1.933 285 A HA -0.091 4.232 4.320 0.005 0.000 0.218 285 A C 2.583 180.159 177.584 -0.014 0.000 1.175 285 A CA 1.854 53.849 52.037 -0.069 0.000 0.628 285 A CB -0.713 18.158 19.000 -0.215 0.000 0.814 285 A HN 0.405 nan 8.150 nan 0.000 0.444 286 A N -0.332 122.486 122.820 -0.004 0.000 1.858 286 A HA 0.099 4.422 4.320 0.005 0.000 0.216 286 A C 2.462 180.062 177.584 0.027 0.000 1.190 286 A CA 2.039 54.123 52.037 0.078 0.000 0.617 286 A CB -1.514 17.516 19.000 0.050 0.000 0.827 286 A HN 0.746 nan 8.150 nan 0.000 0.443 287 G N -0.578 108.219 108.800 -0.004 0.000 2.446 287 G HA2 -0.034 3.929 3.960 0.005 0.000 0.217 287 G HA3 -0.034 3.929 3.960 0.005 0.000 0.217 287 G C 1.777 176.684 174.900 0.011 0.000 1.168 287 G CA 1.712 46.813 45.100 0.002 0.000 0.771 287 G HN 0.848 nan 8.290 nan 0.000 0.551 288 A N -0.050 122.777 122.820 0.012 0.000 1.877 288 A HA -0.111 4.212 4.320 0.005 0.000 0.216 288 A C 2.303 179.830 177.584 -0.094 0.000 1.186 288 A CA 2.072 54.103 52.037 -0.010 0.000 0.620 288 A CB -0.549 18.461 19.000 0.016 0.000 0.822 288 A HN 0.420 nan 8.150 nan 0.000 0.443 289 Q N -0.447 119.311 119.800 -0.069 0.000 2.084 289 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 289 Q C 2.268 178.223 176.000 -0.074 0.000 0.978 289 Q CA 1.706 57.453 55.803 -0.093 0.000 0.844 289 Q CB -0.336 28.373 28.738 -0.048 0.000 0.898 289 Q HN 0.590 nan 8.270 nan 0.000 0.426 290 A N 0.083 122.888 122.820 -0.025 0.000 1.933 290 A HA -0.172 4.151 4.320 0.005 0.000 0.218 290 A C 2.244 179.838 177.584 0.016 0.000 1.175 290 A CA 1.892 53.932 52.037 0.006 0.000 0.628 290 A CB -0.787 18.224 19.000 0.020 0.000 0.814 290 A HN 0.441 nan 8.150 nan 0.000 0.444 291 S N -0.583 115.115 115.700 -0.003 0.000 2.368 291 S HA -0.092 4.381 4.470 0.005 0.000 0.224 291 S C 1.893 176.534 174.600 0.069 0.000 1.029 291 S CA 1.313 59.546 58.200 0.055 0.000 0.988 291 S CB -0.487 62.779 63.200 0.111 0.000 0.838 291 S HN 0.490 nan 8.310 nan 0.000 0.462 292 I N 1.541 121.986 120.570 -0.208 0.000 2.179 292 I HA -0.185 3.988 4.170 0.005 0.000 0.242 292 I C 2.760 178.814 176.117 -0.105 0.000 1.088 292 I CA 1.225 62.297 61.300 -0.381 0.000 1.357 292 I CB -0.508 37.144 38.000 -0.581 0.000 1.051 292 I HN 0.353 nan 8.210 nan 0.000 0.409 293 A N 0.489 123.265 122.820 -0.073 0.000 1.902 293 A HA -0.262 4.062 4.320 0.005 0.000 0.217 293 A C 2.250 179.837 177.584 0.006 0.000 1.181 293 A CA 1.515 53.531 52.037 -0.035 0.000 0.623 293 A CB -1.010 17.977 19.000 -0.021 0.000 0.818 293 A HN 0.450 nan 8.150 nan 0.000 0.443 294 F N 0.522 120.426 119.950 -0.076 0.000 2.102 294 F HA -0.125 4.405 4.527 0.005 0.000 0.298 294 F C 1.855 177.619 175.800 -0.060 0.000 1.105 294 F CA 1.748 59.696 58.000 -0.086 0.000 1.239 294 F CB -0.259 38.636 39.000 -0.174 0.000 0.991 294 F HN 0.127 nan 8.300 nan 0.000 0.474 295 L N 0.038 121.297 121.223 0.059 0.000 2.362 295 L HA -0.180 4.163 4.340 0.005 0.000 0.219 295 L C 2.131 178.954 176.870 -0.077 0.000 1.134 295 L CA 1.080 55.928 54.840 0.013 0.000 0.807 295 L CB -0.564 41.631 42.059 0.226 0.000 0.927 295 L HN 0.100 nan 8.230 nan 0.000 0.447 296 K N -0.439 119.909 120.400 -0.086 0.000 2.439 296 K HA -0.045 4.278 4.320 0.005 0.000 0.197 296 K C 1.078 177.591 176.600 -0.146 0.000 1.041 296 K CA 0.731 56.957 56.287 -0.101 0.000 0.970 296 K CB -0.108 32.336 32.500 -0.093 0.000 0.773 296 K HN 0.422 nan 8.250 nan 0.000 0.479 297 T N -3.213 111.199 114.554 -0.237 0.000 2.847 297 T HA 0.374 4.728 4.350 0.005 0.000 0.279 297 T C 1.341 175.895 174.700 -0.244 0.000 0.984 297 T CA -0.345 61.604 62.100 -0.251 0.000 0.988 297 T CB 1.692 70.365 68.868 -0.325 0.000 1.040 297 T HN 0.003 nan 8.240 nan 0.000 0.528 298 A N 0.399 123.109 122.820 -0.183 0.000 1.978 298 A HA -0.066 4.257 4.320 0.005 0.000 0.220 298 A C 2.301 179.789 177.584 -0.160 0.000 1.170 298 A CA 1.238 53.192 52.037 -0.138 0.000 0.636 298 A CB -0.871 18.074 19.000 -0.092 0.000 0.810 298 A HN 0.882 nan 8.150 nan 0.000 0.448 299 E N -0.366 119.693 120.200 -0.236 0.000 2.110 299 E HA -0.134 4.219 4.350 0.005 0.000 0.193 299 E C 2.185 178.612 176.600 -0.288 0.000 0.988 299 E CA 1.144 57.407 56.400 -0.228 0.000 0.804 299 E CB -0.754 28.790 29.700 -0.261 0.000 0.745 299 E HN 0.589 nan 8.360 nan 0.000 0.458 300 G N 1.107 109.584 108.800 -0.538 0.000 2.422 300 G HA2 -0.320 3.644 3.960 0.005 0.000 0.218 300 G HA3 -0.320 3.644 3.960 0.005 0.000 0.218 300 G C 1.620 176.441 174.900 -0.131 0.000 1.146 300 G CA 0.840 45.749 45.100 -0.318 0.000 0.769 300 G HN 0.212 nan 8.290 nan 0.000 0.547 301 Q N 0.726 120.443 119.800 -0.139 0.000 2.170 301 Q HA -0.026 4.317 4.340 0.005 0.000 0.203 301 Q C 2.407 178.364 176.000 -0.071 0.000 0.976 301 Q CA 1.528 57.274 55.803 -0.095 0.000 0.858 301 Q CB -0.240 28.446 28.738 -0.086 0.000 0.907 301 Q HN 0.512 nan 8.270 nan 0.000 0.433 302 K N -0.671 119.696 120.400 -0.054 0.000 2.057 302 K HA -0.144 4.180 4.320 0.005 0.000 0.207 302 K C 1.835 178.425 176.600 -0.018 0.000 1.049 302 K CA 1.172 57.444 56.287 -0.025 0.000 0.931 302 K CB -0.149 32.353 32.500 0.004 0.000 0.714 302 K HN 0.143 nan 8.250 nan 0.000 0.440 303 L N 1.321 122.550 121.223 0.011 0.000 2.012 303 L HA -0.169 4.174 4.340 0.005 0.000 0.210 303 L C 2.243 179.085 176.870 -0.047 0.000 1.073 303 L CA 1.654 56.506 54.840 0.020 0.000 0.748 303 L CB -0.576 41.537 42.059 0.090 0.000 0.891 303 L HN 0.108 nan 8.230 nan 0.000 0.431 304 R N -0.517 119.934 120.500 -0.082 0.000 2.073 304 R HA -0.163 4.180 4.340 0.005 0.000 0.234 304 R C 1.889 178.103 176.300 -0.144 0.000 1.134 304 R CA 1.495 57.505 56.100 -0.149 0.000 0.952 304 R CB -0.540 29.656 30.300 -0.174 0.000 0.850 304 R HN 0.379 nan 8.270 nan 0.000 0.433 305 D N 0.674 121.009 120.400 -0.108 0.000 2.123 305 D HA -0.147 4.497 4.640 0.005 0.000 0.196 305 D C 1.807 178.031 176.300 -0.126 0.000 0.992 305 D CA 1.612 55.556 54.000 -0.093 0.000 0.833 305 D CB -0.307 40.455 40.800 -0.063 0.000 0.954 305 D HN 0.257 nan 8.370 nan 0.000 0.455 306 A N 0.623 123.345 122.820 -0.163 0.000 1.898 306 A HA -0.237 4.086 4.320 0.005 0.000 0.216 306 A C 2.144 179.440 177.584 -0.480 0.000 1.181 306 A CA 1.829 53.661 52.037 -0.342 0.000 0.620 306 A CB -0.745 18.102 19.000 -0.254 0.000 0.819 306 A HN 0.263 nan 8.150 nan 0.000 0.442 307 Q N -0.995 118.670 119.800 -0.224 0.000 2.030 307 Q HA -0.256 4.087 4.340 0.005 0.000 0.204 307 Q C 2.191 178.170 176.000 -0.035 0.000 0.986 307 Q CA 1.812 57.563 55.803 -0.087 0.000 0.843 307 Q CB -0.188 28.512 28.738 -0.063 0.000 0.904 307 Q HN 0.629 nan 8.270 nan 0.000 0.420 308 Q N -0.155 119.605 119.800 -0.067 0.000 2.124 308 Q HA -0.171 4.172 4.340 0.005 0.000 0.202 308 Q C 1.991 178.009 176.000 0.031 0.000 0.977 308 Q CA 1.230 57.032 55.803 -0.001 0.000 0.850 308 Q CB -0.358 28.364 28.738 -0.027 0.000 0.901 308 Q HN 0.503 nan 8.270 nan 0.000 0.429 309 M N -0.085 119.503 119.600 -0.020 0.000 2.077 309 M HA -0.169 4.314 4.480 0.005 0.000 0.261 309 M C 1.787 178.173 176.300 0.144 0.000 1.070 309 M CA 1.685 57.003 55.300 0.031 0.000 1.125 309 M CB -0.507 32.085 32.600 -0.013 0.000 1.339 309 M HN 0.328 nan 8.290 nan 0.000 0.409 310 H N -0.337 118.784 119.070 0.084 0.000 2.352 310 H HA -0.123 4.436 4.556 0.005 0.000 0.299 310 H C 2.092 177.487 175.328 0.112 0.000 1.097 310 H CA 1.117 57.231 56.048 0.110 0.000 1.311 310 H CB -0.075 29.771 29.762 0.141 0.000 1.377 310 H HN 0.565 nan 8.280 nan 0.000 0.504 311 A N 1.567 124.531 122.820 0.240 0.000 1.883 311 A HA -0.227 4.096 4.320 0.005 0.000 0.217 311 A C 2.167 179.825 177.584 0.123 0.000 1.186 311 A CA 1.847 53.989 52.037 0.176 0.000 0.624 311 A CB -0.365 18.740 19.000 0.174 0.000 0.822 311 A HN 0.326 nan 8.150 nan 0.000 0.444 312 K N -0.559 119.910 120.400 0.114 0.000 2.057 312 K HA -0.076 4.247 4.320 0.005 0.000 0.207 312 K C 1.858 178.498 176.600 0.067 0.000 1.049 312 K CA 1.441 57.778 56.287 0.084 0.000 0.931 312 K CB -0.365 32.182 32.500 0.079 0.000 0.714 312 K HN 0.311 nan 8.250 nan 0.000 0.440 313 V N 1.471 121.437 119.914 0.086 0.000 2.307 313 V HA -0.224 3.899 4.120 0.005 0.000 0.245 313 V C 2.143 178.252 176.094 0.026 0.000 1.045 313 V CA 1.387 63.725 62.300 0.063 0.000 1.024 313 V CB -0.420 31.455 31.823 0.087 0.000 0.651 313 V HN 0.259 nan 8.190 nan 0.000 0.449 314 L N 0.402 121.644 121.223 0.033 0.000 2.012 314 L HA -0.202 4.141 4.340 0.005 0.000 0.210 314 L C 2.401 179.221 176.870 -0.084 0.000 1.073 314 L CA 2.006 56.817 54.840 -0.048 0.000 0.748 314 L CB -0.818 41.215 42.059 -0.044 0.000 0.891 314 L HN 0.238 nan 8.230 nan 0.000 0.431 315 K N -1.063 119.315 120.400 -0.036 0.000 2.032 315 K HA -0.197 4.127 4.320 0.005 0.000 0.209 315 K C 2.080 178.654 176.600 -0.043 0.000 1.048 315 K CA 2.093 58.355 56.287 -0.041 0.000 0.927 315 K CB -0.339 32.158 32.500 -0.005 0.000 0.712 315 K HN 0.374 nan 8.250 nan 0.000 0.441 316 M N 0.469 120.056 119.600 -0.021 0.000 2.108 316 M HA -0.163 4.320 4.480 0.005 0.000 0.261 316 M C 2.115 178.393 176.300 -0.037 0.000 1.066 316 M CA 1.439 56.727 55.300 -0.020 0.000 1.107 316 M CB -0.174 32.425 32.600 -0.001 0.000 1.356 316 M HN 0.031 nan 8.290 nan 0.000 0.406 317 R N 0.528 120.998 120.500 -0.050 0.000 2.081 317 R HA -0.030 4.313 4.340 0.005 0.000 0.235 317 R C 2.077 178.321 176.300 -0.094 0.000 1.131 317 R CA 1.314 57.374 56.100 -0.066 0.000 0.960 317 R CB -1.101 29.153 30.300 -0.076 0.000 0.856 317 R HN 0.444 nan 8.270 nan 0.000 0.436 318 L N 0.653 121.801 121.223 -0.125 0.000 2.072 318 L HA -0.112 4.231 4.340 0.005 0.000 0.205 318 L C 2.425 179.236 176.870 -0.098 0.000 1.079 318 L CA 1.290 56.044 54.840 -0.143 0.000 0.752 318 L CB -0.389 41.558 42.059 -0.188 0.000 0.906 318 L HN 0.120 nan 8.230 nan 0.000 0.436 319 K N 0.323 120.678 120.400 -0.077 0.000 2.103 319 K HA -0.177 4.147 4.320 0.005 0.000 0.207 319 K C 2.164 178.735 176.600 -0.048 0.000 1.048 319 K CA 1.438 57.691 56.287 -0.056 0.000 0.930 319 K CB -0.305 32.169 32.500 -0.043 0.000 0.716 319 K HN 0.286 nan 8.250 nan 0.000 0.444 320 A N 0.740 123.532 122.820 -0.046 0.000 2.070 320 A HA -0.133 4.190 4.320 0.005 0.000 0.220 320 A C 1.936 179.496 177.584 -0.041 0.000 1.159 320 A CA 1.282 53.297 52.037 -0.037 0.000 0.656 320 A CB -0.288 18.694 19.000 -0.030 0.000 0.800 320 A HN 0.092 nan 8.150 nan 0.000 0.453 321 L N -1.990 119.199 121.223 -0.056 0.000 2.071 321 L HA 0.278 4.621 4.340 0.005 0.000 0.201 321 L C 1.972 178.810 176.870 -0.053 0.000 1.076 321 L CA 2.082 56.887 54.840 -0.059 0.000 0.755 321 L CB -0.346 41.664 42.059 -0.081 0.000 0.915 321 L HN 0.530 nan 8.230 nan 0.000 0.445 322 G N -3.045 105.721 108.800 -0.057 0.000 2.834 322 G HA2 -0.095 3.868 3.960 0.005 0.000 0.217 322 G HA3 -0.095 3.868 3.960 0.005 0.000 0.217 322 G C 0.105 174.971 174.900 -0.057 0.000 0.974 322 G CA -0.630 44.441 45.100 -0.050 0.000 0.826 322 G HN -0.050 nan 8.290 nan 0.000 0.584 323 M N 2.108 121.667 119.600 -0.069 0.000 2.246 323 M HA 0.267 4.751 4.480 0.005 0.000 0.350 323 M C -2.201 174.062 176.300 -0.062 0.000 1.406 323 M CA -2.738 52.517 55.300 -0.074 0.000 1.089 323 M CB 0.197 32.738 32.600 -0.098 0.000 1.782 323 M HN 0.009 nan 8.290 nan 0.000 0.457 324 P HA 0.269 nan 4.420 nan 0.000 0.252 324 P C -0.810 176.463 177.300 -0.046 0.000 1.727 324 P CA -0.100 62.971 63.100 -0.049 0.000 1.134 324 P CB -0.551 31.121 31.700 -0.047 0.000 1.876 325 I N 3.995 124.533 120.570 -0.054 0.000 2.336 325 I HA 0.255 4.428 4.170 0.005 0.000 0.292 325 I C 0.705 176.775 176.117 -0.077 0.000 0.991 325 I CA -0.715 60.552 61.300 -0.054 0.000 1.227 325 I CB 1.092 39.055 38.000 -0.061 0.000 1.366 325 I HN 0.083 nan 8.210 nan 0.000 0.466 326 I N 5.689 126.207 120.570 -0.086 0.000 2.297 326 I HA 0.185 4.358 4.170 0.005 0.000 0.291 326 I C -0.191 175.794 176.117 -0.220 0.000 1.033 326 I CA 0.138 61.335 61.300 -0.171 0.000 1.253 326 I CB 0.573 38.498 38.000 -0.125 0.000 1.396 326 I HN 0.433 nan 8.210 nan 0.000 0.476 327 D N 5.170 125.401 120.400 -0.282 0.000 2.472 327 D HA 0.239 4.882 4.640 0.005 0.000 0.234 327 D C 0.363 176.531 176.300 -0.220 0.000 1.088 327 D CA -0.223 53.668 54.000 -0.181 0.000 0.882 327 D CB 0.387 41.138 40.800 -0.081 0.000 1.037 327 D HN 0.496 nan 8.370 nan 0.000 0.520 328 H N 1.662 120.740 119.070 0.013 0.000 2.529 328 H HA 0.312 4.872 4.556 0.005 0.000 0.277 328 H C 1.473 176.864 175.328 0.104 0.000 1.004 328 H CA 0.328 56.397 56.048 0.034 0.000 1.167 328 H CB 0.883 30.630 29.762 -0.024 0.000 1.445 328 H HN 0.601 nan 8.280 nan 0.000 0.554 329 G N 1.048 109.964 108.800 0.193 0.000 2.132 329 G HA2 -0.325 3.639 3.960 0.005 0.000 0.234 329 G HA3 -0.325 3.639 3.960 0.005 0.000 0.234 329 G C 0.515 175.635 174.900 0.367 0.000 0.989 329 G CA 0.427 45.694 45.100 0.277 0.000 0.676 329 G HN 0.562 nan 8.290 nan 0.000 0.522 330 S N -0.977 114.823 115.700 0.167 0.000 2.748 330 S HA 0.642 5.115 4.470 0.005 0.000 0.299 330 S C 1.466 176.176 174.600 0.183 0.000 1.119 330 S CA 0.279 58.592 58.200 0.189 0.000 0.997 330 S CB 0.839 63.901 63.200 -0.230 0.000 1.223 330 S HN 0.861 nan 8.310 nan 0.000 0.541 331 H N -0.344 118.824 119.070 0.163 0.000 2.547 331 H HA 0.323 4.882 4.556 0.005 0.000 0.272 331 H C 0.304 175.673 175.328 0.068 0.000 0.989 331 H CA 0.038 56.135 56.048 0.081 0.000 1.214 331 H CB -0.496 29.259 29.762 -0.012 0.000 1.389 331 H HN 0.434 nan 8.280 nan 0.000 0.577 332 I N 2.093 122.446 120.570 -0.361 0.000 2.395 332 I HA 0.082 4.256 4.170 0.005 0.000 0.289 332 I C -0.335 175.757 176.117 -0.041 0.000 1.023 332 I CA -0.634 60.532 61.300 -0.222 0.000 1.350 332 I CB 2.015 39.810 38.000 -0.342 0.000 1.409 332 I HN -0.121 nan 8.210 nan 0.000 0.507 333 V N 8.252 128.199 119.914 0.056 0.000 2.276 333 V HA 0.272 4.395 4.120 0.005 0.000 0.268 333 V C -2.382 173.796 176.094 0.140 0.000 1.032 333 V CA -1.529 60.826 62.300 0.092 0.000 0.810 333 V CB 0.732 32.622 31.823 0.113 0.000 1.060 333 V HN 0.560 nan 8.190 nan 0.000 0.446 334 P HA 0.351 nan 4.420 nan 0.000 0.292 334 P C -0.626 176.709 177.300 0.057 0.000 1.287 334 P CA -0.324 62.806 63.100 0.052 0.000 0.800 334 P CB 1.800 33.505 31.700 0.008 0.000 0.945 335 V N 4.803 124.764 119.914 0.079 0.000 2.326 335 V HA 0.159 4.282 4.120 0.005 0.000 0.281 335 V C 0.190 176.286 176.094 0.003 0.000 1.015 335 V CA -0.732 61.600 62.300 0.053 0.000 0.823 335 V CB 1.675 33.578 31.823 0.133 0.000 1.009 335 V HN 0.258 nan 8.190 nan 0.000 0.436 336 V N 6.410 126.314 119.914 -0.016 0.000 2.432 336 V HA 0.258 4.381 4.120 0.005 0.000 0.271 336 V C 1.034 177.103 176.094 -0.042 0.000 1.046 336 V CA -0.041 62.244 62.300 -0.026 0.000 0.945 336 V CB 1.284 33.094 31.823 -0.021 0.000 0.992 336 V HN 0.656 nan 8.190 nan 0.000 0.471 337 I N 3.117 123.658 120.570 -0.048 0.000 2.628 337 I HA 0.211 4.384 4.170 0.005 0.000 0.255 337 I C 1.990 178.075 176.117 -0.054 0.000 1.119 337 I CA 1.583 62.835 61.300 -0.079 0.000 1.448 337 I CB -0.809 37.137 38.000 -0.089 0.000 1.133 337 I HN 0.919 nan 8.210 nan 0.000 0.438 338 G N 1.240 110.028 108.800 -0.021 0.000 2.175 338 G HA2 -0.208 3.756 3.960 0.005 0.000 0.244 338 G HA3 -0.208 3.756 3.960 0.005 0.000 0.244 338 G C 0.091 175.001 174.900 0.016 0.000 0.982 338 G CA 0.318 45.416 45.100 -0.004 0.000 0.641 338 G HN 0.466 nan 8.290 nan 0.000 0.527 339 D N -0.354 120.065 120.400 0.031 0.000 2.970 339 D HA 0.361 5.004 4.640 0.005 0.000 0.230 339 D C -1.793 174.551 176.300 0.074 0.000 1.276 339 D CA -1.049 52.987 54.000 0.060 0.000 0.910 339 D CB 2.370 43.226 40.800 0.094 0.000 1.590 339 D HN -0.024 nan 8.370 nan 0.000 0.551 340 P HA -0.084 nan 4.420 nan 0.000 0.216 340 P C 1.651 179.002 177.300 0.084 0.000 1.153 340 P CA 0.512 63.655 63.100 0.072 0.000 0.844 340 P CB 0.603 32.346 31.700 0.072 0.000 0.787 341 V N -0.156 119.810 119.914 0.086 0.000 2.358 341 V HA -0.230 3.893 4.120 0.005 0.000 0.246 341 V C 2.669 178.827 176.094 0.107 0.000 1.047 341 V CA 1.976 64.325 62.300 0.081 0.000 1.035 341 V CB -1.673 30.182 31.823 0.053 0.000 0.658 341 V HN 0.192 nan 8.190 nan 0.000 0.452 342 H N -0.145 118.941 119.070 0.026 0.000 2.389 342 H HA -0.139 4.420 4.556 0.005 0.000 0.299 342 H C 2.437 177.776 175.328 0.019 0.000 1.081 342 H CA 1.613 57.674 56.048 0.021 0.000 1.345 342 H CB 0.239 30.010 29.762 0.014 0.000 1.393 342 H HN 0.411 nan 8.280 nan 0.000 0.520 343 T N 0.313 114.959 114.554 0.153 0.000 2.708 343 T HA -0.172 4.181 4.350 0.005 0.000 0.266 343 T C 1.880 176.622 174.700 0.070 0.000 1.037 343 T CA 1.398 63.537 62.100 0.066 0.000 1.146 343 T CB -0.124 68.762 68.868 0.031 0.000 0.865 343 T HN 0.308 nan 8.240 nan 0.000 0.435 344 K N 0.937 121.387 120.400 0.083 0.000 2.063 344 K HA -0.064 4.259 4.320 0.005 0.000 0.208 344 K C 2.539 179.191 176.600 0.087 0.000 1.048 344 K CA 1.233 57.568 56.287 0.080 0.000 0.928 344 K CB -0.319 32.234 32.500 0.088 0.000 0.713 344 K HN 0.292 nan 8.250 nan 0.000 0.442 345 A N 0.594 123.476 122.820 0.103 0.000 1.877 345 A HA -0.125 4.198 4.320 0.005 0.000 0.216 345 A C 2.242 179.896 177.584 0.117 0.000 1.186 345 A CA 1.687 53.785 52.037 0.101 0.000 0.620 345 A CB -0.678 18.367 19.000 0.074 0.000 0.822 345 A HN 0.171 nan 8.150 nan 0.000 0.443 346 V N -0.343 119.656 119.914 0.140 0.000 2.295 346 V HA -0.225 3.898 4.120 0.005 0.000 0.246 346 V C 2.847 178.979 176.094 0.063 0.000 1.049 346 V CA 2.367 64.726 62.300 0.097 0.000 1.024 346 V CB -0.828 31.030 31.823 0.058 0.000 0.648 346 V HN 0.690 nan 8.190 nan 0.000 0.447 347 S N -0.321 115.406 115.700 0.046 0.000 2.370 347 S HA -0.250 4.223 4.470 0.005 0.000 0.226 347 S C 1.778 176.409 174.600 0.052 0.000 1.033 347 S CA 1.965 60.182 58.200 0.028 0.000 1.011 347 S CB -0.476 62.733 63.200 0.014 0.000 0.852 347 S HN 0.658 nan 8.310 nan 0.000 0.457 348 D N 1.065 121.505 120.400 0.067 0.000 2.097 348 D HA -0.081 4.562 4.640 0.005 0.000 0.195 348 D C 2.069 178.426 176.300 0.096 0.000 0.989 348 D CA 1.303 55.346 54.000 0.072 0.000 0.827 348 D CB -0.409 40.445 40.800 0.090 0.000 0.966 348 D HN 0.479 nan 8.370 nan 0.000 0.456 349 M N 0.118 119.791 119.600 0.121 0.000 2.117 349 M HA -0.126 4.357 4.480 0.005 0.000 0.262 349 M C 2.421 178.880 176.300 0.266 0.000 1.065 349 M CA 1.027 56.434 55.300 0.178 0.000 1.114 349 M CB -0.310 32.399 32.600 0.182 0.000 1.361 349 M HN -0.004 nan 8.290 nan 0.000 0.408 350 L N -0.145 121.195 121.223 0.195 0.000 2.042 350 L HA -0.246 4.097 4.340 0.005 0.000 0.210 350 L C 2.516 179.524 176.870 0.229 0.000 1.076 350 L CA 0.852 55.815 54.840 0.206 0.000 0.749 350 L CB -0.621 41.479 42.059 0.068 0.000 0.893 350 L HN 0.301 nan 8.230 nan 0.000 0.432 351 L N -0.356 120.931 121.223 0.107 0.000 1.988 351 L HA -0.178 4.165 4.340 0.005 0.000 0.207 351 L C 2.830 179.726 176.870 0.043 0.000 1.071 351 L CA 2.298 57.123 54.840 -0.025 0.000 0.744 351 L CB -0.677 41.209 42.059 -0.289 0.000 0.893 351 L HN 0.370 nan 8.230 nan 0.000 0.433 352 S N -1.847 113.917 115.700 0.106 0.000 2.387 352 S HA -0.110 4.364 4.470 0.005 0.000 0.226 352 S C 1.572 176.270 174.600 0.162 0.000 1.026 352 S CA 1.159 59.504 58.200 0.242 0.000 0.972 352 S CB -0.508 62.845 63.200 0.256 0.000 0.814 352 S HN 0.508 nan 8.310 nan 0.000 0.477 353 D N -0.406 120.046 120.400 0.087 0.000 2.355 353 D HA 0.201 4.844 4.640 0.005 0.000 0.206 353 D C 0.497 176.594 176.300 -0.338 0.000 1.010 353 D CA 0.631 54.542 54.000 -0.149 0.000 0.875 353 D CB 0.068 40.698 40.800 -0.282 0.000 0.966 353 D HN 0.594 nan 8.370 nan 0.000 0.512 354 Y N -1.114 119.245 120.300 0.100 0.000 2.499 354 Y HA 0.328 4.881 4.550 0.005 0.000 0.253 354 Y C 1.627 177.608 175.900 0.136 0.000 1.105 354 Y CA -0.018 58.146 58.100 0.107 0.000 1.240 354 Y CB 0.897 39.408 38.460 0.085 0.000 1.289 354 Y HN -0.062 nan 8.280 nan 0.000 0.534 355 G N 1.082 110.041 108.800 0.265 0.000 2.160 355 G HA2 -0.259 3.704 3.960 0.005 0.000 0.251 355 G HA3 -0.259 3.704 3.960 0.005 0.000 0.251 355 G C -0.347 174.718 174.900 0.275 0.000 1.008 355 G CA 0.349 45.594 45.100 0.241 0.000 0.724 355 G HN 0.139 nan 8.290 nan 0.000 0.514 356 V N 0.872 120.958 119.914 0.286 0.000 2.350 356 V HA 0.490 4.613 4.120 0.005 0.000 0.276 356 V C -0.098 176.175 176.094 0.300 0.000 1.028 356 V CA -0.983 61.521 62.300 0.340 0.000 0.860 356 V CB 1.335 33.288 31.823 0.217 0.000 0.990 356 V HN 0.337 nan 8.190 nan 0.000 0.453 357 Y N 5.802 126.219 120.300 0.195 0.000 2.417 357 Y HA 0.646 5.199 4.550 0.005 0.000 0.336 357 Y C -0.469 175.476 175.900 0.074 0.000 0.961 357 Y CA -1.196 56.931 58.100 0.046 0.000 1.215 357 Y CB 1.557 40.002 38.460 -0.025 0.000 1.120 357 Y HN 0.363 nan 8.280 nan 0.000 0.499 358 V N 7.909 127.650 119.914 -0.289 0.000 2.445 358 V HA 0.321 4.444 4.120 0.005 0.000 0.283 358 V C -0.784 175.050 176.094 -0.433 0.000 1.014 358 V CA -0.565 61.426 62.300 -0.516 0.000 0.852 358 V CB 1.177 32.642 31.823 -0.597 0.000 1.021 358 V HN 0.804 nan 8.190 nan 0.000 0.435 359 Q N 8.787 128.264 119.800 -0.538 0.000 2.330 359 Q HA 0.293 4.636 4.340 0.005 0.000 0.279 359 Q C -2.313 173.604 176.000 -0.138 0.000 1.024 359 Q CA -0.844 54.843 55.803 -0.193 0.000 0.900 359 Q CB 1.079 29.747 28.738 -0.118 0.000 1.221 359 Q HN 0.545 nan 8.270 nan 0.000 0.396 360 P HA 0.071 nan 4.420 nan 0.000 0.271 360 P C -0.874 176.413 177.300 -0.022 0.000 1.226 360 P CA 0.432 63.512 63.100 -0.034 0.000 0.765 360 P CB 0.413 32.124 31.700 0.020 0.000 0.835 361 I N 4.285 124.829 120.570 -0.043 0.000 2.321 361 I HA 0.239 4.412 4.170 0.005 0.000 0.291 361 I C 0.727 176.843 176.117 -0.001 0.000 0.998 361 I CA -0.347 60.935 61.300 -0.029 0.000 1.227 361 I CB 0.888 38.855 38.000 -0.055 0.000 1.368 361 I HN 0.435 nan 8.210 nan 0.000 0.466 362 N N 5.867 124.577 118.700 0.018 0.000 3.038 362 N HA 0.381 5.124 4.740 0.005 0.000 0.307 362 N C -0.776 174.775 175.510 0.068 0.000 1.441 362 N CA -0.860 52.224 53.050 0.057 0.000 0.772 362 N CB 0.476 39.009 38.487 0.077 0.000 1.651 362 N HN 0.280 nan 8.380 nan 0.000 0.593 363 F N 1.182 121.128 119.950 -0.008 0.000 2.572 363 F HA 0.271 4.801 4.527 0.005 0.000 0.370 363 F C -1.396 174.399 175.800 -0.010 0.000 1.103 363 F CA -1.259 56.734 58.000 -0.011 0.000 1.286 363 F CB 0.739 39.733 39.000 -0.010 0.000 1.105 363 F HN 0.463 nan 8.300 nan 0.000 0.583 364 P HA 0.037 nan 4.420 nan 0.000 0.257 364 P C 0.776 177.706 177.300 -0.617 0.000 1.281 364 P CA 0.534 62.823 63.100 -1.353 0.000 0.826 364 P CB 0.108 31.180 31.700 -1.048 0.000 1.237 365 T N -0.413 113.959 114.554 -0.303 0.000 2.857 365 T HA 0.036 4.389 4.350 0.005 0.000 0.266 365 T C 1.090 175.719 174.700 -0.119 0.000 1.048 365 T CA 1.018 63.019 62.100 -0.164 0.000 1.139 365 T CB -0.193 68.626 68.868 -0.082 0.000 0.874 365 T HN 0.083 nan 8.240 nan 0.000 0.455 366 V N -1.733 118.131 119.914 -0.084 0.000 3.040 366 V HA 0.670 4.793 4.120 0.005 0.000 0.312 366 V C -3.233 172.903 176.094 0.070 0.000 1.115 366 V CA -3.342 58.943 62.300 -0.025 0.000 0.998 366 V CB 1.858 33.674 31.823 -0.011 0.000 1.042 366 V HN -0.199 nan 8.190 nan 0.000 0.433 367 P HA 0.247 nan 4.420 nan 0.000 0.269 367 P C -0.344 177.054 177.300 0.164 0.000 1.209 367 P CA -0.093 63.110 63.100 0.173 0.000 0.776 367 P CB 0.287 32.028 31.700 0.068 0.000 0.876 368 R N 1.644 122.239 120.500 0.160 0.000 2.638 368 R HA 0.200 4.543 4.340 0.005 0.000 0.268 368 R C 1.466 177.779 176.300 0.023 0.000 1.006 368 R CA 1.323 57.449 56.100 0.043 0.000 1.088 368 R CB -0.705 29.533 30.300 -0.103 0.000 0.950 368 R HN 0.901 nan 8.270 nan 0.000 0.419 369 G N 1.110 109.923 108.800 0.021 0.000 2.179 369 G HA2 -0.328 3.635 3.960 0.005 0.000 0.260 369 G HA3 -0.328 3.635 3.960 0.005 0.000 0.260 369 G C 0.567 175.474 174.900 0.012 0.000 0.977 369 G CA 0.758 45.865 45.100 0.012 0.000 0.641 369 G HN 0.703 nan 8.290 nan 0.000 0.533 370 T N -1.469 113.097 114.554 0.020 0.000 3.266 370 T HA 0.557 4.911 4.350 0.005 0.000 0.278 370 T C 0.254 174.959 174.700 0.009 0.000 1.010 370 T CA 0.333 62.438 62.100 0.009 0.000 0.909 370 T CB 0.673 69.544 68.868 0.004 0.000 1.122 370 T HN 0.308 nan 8.240 nan 0.000 0.536 371 E N 2.643 122.853 120.200 0.017 0.000 2.392 371 E HA 0.465 4.818 4.350 0.005 0.000 0.264 371 E C 0.538 177.133 176.600 -0.009 0.000 1.024 371 E CA -0.059 56.350 56.400 0.015 0.000 0.903 371 E CB 0.526 30.245 29.700 0.032 0.000 0.963 371 E HN 0.712 nan 8.360 nan 0.000 0.432 372 R N 1.313 121.799 120.500 -0.024 0.000 2.733 372 R HA 0.466 4.809 4.340 0.005 0.000 0.272 372 R C -1.407 174.842 176.300 -0.085 0.000 1.029 372 R CA -0.898 55.175 56.100 -0.045 0.000 0.888 372 R CB 0.678 30.954 30.300 -0.040 0.000 1.251 372 R HN 0.348 nan 8.270 nan 0.000 0.464 373 L N 1.361 122.516 121.223 -0.115 0.000 2.309 373 L HA 0.566 4.909 4.340 0.005 0.000 0.282 373 L C 0.073 176.772 176.870 -0.285 0.000 1.036 373 L CA -0.818 53.867 54.840 -0.258 0.000 0.806 373 L CB 1.519 43.402 42.059 -0.293 0.000 1.220 373 L HN 0.592 nan 8.230 nan 0.000 0.429 374 R N 3.345 123.610 120.500 -0.392 0.000 2.358 374 R HA 0.403 4.746 4.340 0.005 0.000 0.309 374 R C -1.373 174.751 176.300 -0.293 0.000 1.026 374 R CA -0.542 55.416 56.100 -0.236 0.000 0.909 374 R CB 0.599 30.819 30.300 -0.134 0.000 1.153 374 R HN 0.321 nan 8.270 nan 0.000 0.515 375 F N 1.877 121.818 119.950 -0.015 0.000 2.412 375 F HA 0.195 4.725 4.527 0.005 0.000 0.348 375 F C 1.123 176.988 175.800 0.108 0.000 1.102 375 F CA -0.080 57.950 58.000 0.050 0.000 1.196 375 F CB 1.893 40.887 39.000 -0.010 0.000 1.144 375 F HN 0.366 nan 8.300 nan 0.000 0.541 376 T N 1.441 116.212 114.554 0.361 0.000 3.401 376 T HA 0.328 4.681 4.350 0.005 0.000 0.341 376 T C -2.820 172.050 174.700 0.284 0.000 1.674 376 T CA -2.196 60.111 62.100 0.345 0.000 1.600 376 T CB 0.083 69.177 68.868 0.377 0.000 0.974 376 T HN 0.168 nan 8.240 nan 0.000 0.672 377 P HA 0.252 nan 4.420 nan 0.000 0.268 377 P C 0.028 177.507 177.300 0.298 0.000 1.204 377 P CA 0.153 63.354 63.100 0.167 0.000 0.768 377 P CB 1.116 32.994 31.700 0.297 0.000 0.842 378 S N 2.641 118.601 115.700 0.434 0.000 2.751 378 S HA 0.611 5.084 4.470 0.005 0.000 0.310 378 S C -2.075 172.794 174.600 0.449 0.000 1.128 378 S CA -1.689 56.755 58.200 0.405 0.000 0.931 378 S CB 1.327 64.747 63.200 0.367 0.000 1.177 378 S HN 0.106 nan 8.310 nan 0.000 0.530 379 P HA -0.027 nan 4.420 nan 0.000 0.222 379 P C 1.558 179.044 177.300 0.311 0.000 1.147 379 P CA 1.143 64.389 63.100 0.244 0.000 0.790 379 P CB -0.427 31.341 31.700 0.113 0.000 0.780 380 V N -4.416 115.600 119.914 0.170 0.000 3.129 380 V HA 0.025 4.148 4.120 0.005 0.000 0.259 380 V C 0.673 176.691 176.094 -0.127 0.000 1.116 380 V CA 0.602 62.914 62.300 0.020 0.000 1.127 380 V CB -2.024 29.780 31.823 -0.032 0.000 0.742 380 V HN 0.057 nan 8.190 nan 0.000 0.474 381 H N 3.096 122.133 119.070 -0.055 0.000 3.118 381 H HA 0.391 4.950 4.556 0.005 0.000 0.266 381 H C 0.143 175.285 175.328 -0.310 0.000 1.465 381 H CA -0.111 55.807 56.048 -0.216 0.000 1.460 381 H CB -0.316 29.235 29.762 -0.353 0.000 1.661 381 H HN 0.743 nan 8.280 nan 0.000 0.516 382 D N 1.037 121.354 120.400 -0.139 0.000 2.363 382 D HA -0.059 4.584 4.640 0.005 0.000 0.240 382 D C 1.156 177.364 176.300 -0.153 0.000 1.236 382 D CA -0.500 53.381 54.000 -0.198 0.000 0.927 382 D CB 0.983 41.759 40.800 -0.039 0.000 1.150 382 D HN 0.336 nan 8.370 nan 0.000 0.458 383 L N -0.387 120.766 121.223 -0.116 0.000 2.187 383 L HA -0.178 4.165 4.340 0.005 0.000 0.213 383 L C 2.272 179.156 176.870 0.024 0.000 1.100 383 L CA 1.310 56.133 54.840 -0.028 0.000 0.765 383 L CB -0.516 41.550 42.059 0.011 0.000 0.904 383 L HN 0.454 nan 8.230 nan 0.000 0.437 384 K N -0.396 120.022 120.400 0.030 0.000 2.148 384 K HA -0.157 4.166 4.320 0.005 0.000 0.204 384 K C 2.121 178.777 176.600 0.094 0.000 1.050 384 K CA 1.027 57.343 56.287 0.048 0.000 0.942 384 K CB -0.062 32.461 32.500 0.039 0.000 0.724 384 K HN 0.453 nan 8.250 nan 0.000 0.446 385 Q N 0.464 120.345 119.800 0.134 0.000 2.137 385 Q HA -0.029 4.314 4.340 0.005 0.000 0.198 385 Q C 2.200 178.440 176.000 0.400 0.000 0.960 385 Q CA 0.927 56.895 55.803 0.276 0.000 0.847 385 Q CB -0.051 28.850 28.738 0.271 0.000 0.915 385 Q HN 0.334 nan 8.270 nan 0.000 0.448 386 I N 1.234 121.986 120.570 0.304 0.000 2.226 386 I HA -0.267 3.906 4.170 0.005 0.000 0.245 386 I C 1.983 178.125 176.117 0.043 0.000 1.100 386 I CA 1.299 62.718 61.300 0.198 0.000 1.374 386 I CB -0.190 37.887 38.000 0.128 0.000 1.057 386 I HN 0.159 nan 8.210 nan 0.000 0.413 387 D N 0.779 121.212 120.400 0.054 0.000 2.097 387 D HA -0.140 4.503 4.640 0.005 0.000 0.195 387 D C 2.242 178.566 176.300 0.039 0.000 0.989 387 D CA 1.585 55.598 54.000 0.022 0.000 0.827 387 D CB -0.244 40.563 40.800 0.011 0.000 0.966 387 D HN 0.263 nan 8.370 nan 0.000 0.456 388 G N 0.355 109.205 108.800 0.083 0.000 2.440 388 G HA2 -0.241 3.722 3.960 0.005 0.000 0.218 388 G HA3 -0.241 3.722 3.960 0.005 0.000 0.218 388 G C 1.535 176.492 174.900 0.095 0.000 1.154 388 G CA 1.005 46.179 45.100 0.123 0.000 0.767 388 G HN 0.345 nan 8.290 nan 0.000 0.552 389 L N 0.878 122.108 121.223 0.011 0.000 1.994 389 L HA -0.013 4.331 4.340 0.005 0.000 0.208 389 L C 2.896 179.599 176.870 -0.278 0.000 1.071 389 L CA 1.617 56.304 54.840 -0.254 0.000 0.745 389 L CB -0.768 40.842 42.059 -0.748 0.000 0.892 389 L HN 0.073 nan 8.230 nan 0.000 0.431 390 V N -0.398 119.382 119.914 -0.224 0.000 2.392 390 V HA -0.340 3.783 4.120 0.005 0.000 0.249 390 V C 2.567 178.607 176.094 -0.090 0.000 1.059 390 V CA 2.079 64.267 62.300 -0.186 0.000 1.051 390 V CB -1.001 30.742 31.823 -0.132 0.000 0.658 390 V HN 0.683 nan 8.190 nan 0.000 0.455 391 H N 0.532 119.535 119.070 -0.113 0.000 2.321 391 H HA -0.091 4.468 4.556 0.005 0.000 0.300 391 H C 2.182 177.455 175.328 -0.093 0.000 1.087 391 H CA 1.857 57.867 56.048 -0.064 0.000 1.319 391 H CB -0.301 29.457 29.762 -0.006 0.000 1.379 391 H HN 0.360 nan 8.280 nan 0.000 0.501 392 A N 0.613 123.367 122.820 -0.111 0.000 1.908 392 A HA -0.191 4.132 4.320 0.005 0.000 0.218 392 A C 2.362 179.588 177.584 -0.597 0.000 1.181 392 A CA 1.907 53.682 52.037 -0.436 0.000 0.627 392 A CB -0.500 18.265 19.000 -0.393 0.000 0.818 392 A HN 0.418 nan 8.150 nan 0.000 0.445 393 M N -0.632 118.736 119.600 -0.386 0.000 2.117 393 M HA -0.125 4.359 4.480 0.005 0.000 0.262 393 M C 1.791 177.949 176.300 -0.236 0.000 1.065 393 M CA 1.684 56.800 55.300 -0.307 0.000 1.114 393 M CB -1.317 31.120 32.600 -0.273 0.000 1.361 393 M HN 0.420 nan 8.290 nan 0.000 0.408 394 D N 0.732 121.004 120.400 -0.214 0.000 2.084 394 D HA -0.084 4.559 4.640 0.005 0.000 0.194 394 D C 2.213 178.418 176.300 -0.159 0.000 0.990 394 D CA 1.111 55.013 54.000 -0.163 0.000 0.826 394 D CB -0.130 40.583 40.800 -0.145 0.000 0.971 394 D HN 0.264 nan 8.370 nan 0.000 0.453 395 L N -0.046 121.048 121.223 -0.214 0.000 2.042 395 L HA -0.180 4.163 4.340 0.005 0.000 0.210 395 L C 2.483 179.330 176.870 -0.038 0.000 1.076 395 L CA 0.530 55.300 54.840 -0.117 0.000 0.749 395 L CB -0.376 41.651 42.059 -0.053 0.000 0.893 395 L HN 0.163 nan 8.230 nan 0.000 0.432 396 L N -0.561 120.586 121.223 -0.126 0.000 2.083 396 L HA -0.107 4.236 4.340 0.005 0.000 0.209 396 L C 1.599 178.455 176.870 -0.024 0.000 1.083 396 L CA 1.499 56.302 54.840 -0.061 0.000 0.752 396 L CB -0.740 41.209 42.059 -0.184 0.000 0.899 396 L HN 0.251 nan 8.230 nan 0.000 0.433 397 W N 0.000 121.266 121.300 -0.056 0.000 2.388 397 W HA 0.000 4.663 4.660 0.005 0.000 0.303 397 W CA 0.000 57.326 57.345 -0.031 0.000 1.226 397 W CB 0.000 29.430 29.460 -0.051 0.000 1.126 397 W HN 0.000 nan 8.180 nan 0.000 0.535